----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:13:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.173919659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 6.713548479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.064746599999999 Atomic positions (fractional): *1 O 0.83743638018470 0.44649272841012 0.20503849433720 15.999 2 O 0.66256361981530 0.55350727158988 0.70503849433720 15.999 3 O 0.16256361981530 0.94649272841012 0.79496150566280 15.999 4 O 0.33743638018470 0.05350727158988 0.29496150566280 15.999 5 O 0.16256361981530 0.55350727158988 0.79496150566280 15.999 6 O 0.33743638018470 0.44649272841012 0.29496150566280 15.999 7 O 0.83743638018470 0.05350727158988 0.20503849433720 15.999 8 O 0.66256361981530 0.94649272841012 0.70503849433720 15.999 *9 O 0.95950438470203 0.75000000000000 0.79563677008910 15.999 10 O 0.54049561529797 0.25000000000000 0.29563677008910 15.999 11 O 0.04049561529797 0.25000000000000 0.20436322991090 15.999 12 O 0.45950438470203 0.75000000000000 0.70436322991090 15.999 *13 O 0.59268918976903 0.75000000000000 0.24975859727460 15.999 14 O 0.90731081023097 0.25000000000000 0.74975859727460 15.999 15 O 0.40731081023097 0.25000000000000 0.75024140272540 15.999 16 O 0.09268918976903 0.75000000000000 0.25024140272540 15.999 *17 Si 0.09609497087695 0.75000000000000 0.92731488553883 28.085 18 Si 0.40390502912305 0.25000000000000 0.42731488553883 28.085 19 Si 0.90390502912305 0.25000000000000 0.07268511446117 28.085 20 Si 0.59609497087695 0.75000000000000 0.57268511446117 28.085 *21 Ca 0.28031347329881 0.75000000000000 0.49107940062832 40.078 22 Ca 0.21968652670119 0.25000000000000 0.99107940062832 40.078 23 Ca 0.71968652670119 0.25000000000000 0.50892059937168 40.078 24 Ca 0.78031347329881 0.75000000000000 0.00892059937168 40.078 *25 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 26 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 27 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 28 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.173919659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 6.713548479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.064746599999999 Atomic positions (fractional): *1 O 0.83743638018470 0.44649272841012 0.20503849433720 15.999 > 1 2 O 0.66256361981530 0.55350727158988 0.70503849433720 15.999 > 2 3 O 0.16256361981530 0.94649272841012 0.79496150566280 15.999 > 3 4 O 0.33743638018470 0.05350727158988 0.29496150566280 15.999 > 4 5 O 0.16256361981530 0.55350727158988 0.79496150566280 15.999 > 5 6 O 0.33743638018470 0.44649272841012 0.29496150566280 15.999 > 6 7 O 0.83743638018470 0.05350727158988 0.20503849433720 15.999 > 7 8 O 0.66256361981530 0.94649272841012 0.70503849433720 15.999 > 8 *9 O 0.95950438470203 0.75000000000000 0.79563677008910 15.999 > 9 10 O 0.54049561529797 0.25000000000000 0.29563677008910 15.999 > 10 11 O 0.04049561529797 0.25000000000000 0.20436322991090 15.999 > 11 12 O 0.45950438470203 0.75000000000000 0.70436322991090 15.999 > 12 *13 O 0.59268918976903 0.75000000000000 0.24975859727460 15.999 > 13 14 O 0.90731081023097 0.25000000000000 0.74975859727460 15.999 > 14 15 O 0.40731081023097 0.25000000000000 0.75024140272540 15.999 > 15 16 O 0.09268918976903 0.75000000000000 0.25024140272540 15.999 > 16 *17 Si 0.09609497087695 0.75000000000000 0.92731488553883 28.085 > 17 18 Si 0.40390502912305 0.25000000000000 0.42731488553883 28.085 > 18 19 Si 0.90390502912305 0.25000000000000 0.07268511446117 28.085 > 19 20 Si 0.59609497087695 0.75000000000000 0.57268511446117 28.085 > 20 *21 Ca 0.28031347329881 0.75000000000000 0.49107940062832 40.078 > 21 22 Ca 0.21968652670119 0.25000000000000 0.99107940062832 40.078 > 22 23 Ca 0.71968652670119 0.25000000000000 0.50892059937168 40.078 > 23 24 Ca 0.78031347329881 0.75000000000000 0.00892059937168 40.078 > 24 *25 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 25 26 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 26 27 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 27 28 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.173919659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.427096959999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.129493199999999 Atomic positions (fractional): *1 O 0.83743638018470 0.22324636420506 0.10251924716860 15.999 > 1 2 O 0.83743638018470 0.72324636420506 0.10251924716860 15.999 > 1 3 O 0.83743638018470 0.22324636420506 0.60251924716860 15.999 > 1 4 O 0.83743638018470 0.72324636420506 0.60251924716860 15.999 > 1 5 O 0.66256361981530 0.27675363579494 0.35251924716860 15.999 > 2 6 O 0.66256361981530 0.77675363579494 0.35251924716860 15.999 > 2 7 O 0.66256361981530 0.27675363579494 0.85251924716860 15.999 > 2 8 O 0.66256361981530 0.77675363579494 0.85251924716860 15.999 > 2 9 O 0.16256361981530 0.47324636420506 0.39748075283140 15.999 > 3 10 O 0.16256361981530 0.97324636420506 0.39748075283140 15.999 > 3 11 O 0.16256361981530 0.47324636420506 0.89748075283140 15.999 > 3 12 O 0.16256361981530 0.97324636420506 0.89748075283140 15.999 > 3 13 O 0.33743638018470 0.02675363579494 0.14748075283140 15.999 > 4 14 O 0.33743638018470 0.52675363579494 0.14748075283140 15.999 > 4 15 O 0.33743638018470 0.02675363579494 0.64748075283140 15.999 > 4 16 O 0.33743638018470 0.52675363579494 0.64748075283140 15.999 > 4 17 O 0.16256361981530 0.27675363579494 0.39748075283140 15.999 > 5 18 O 0.16256361981530 0.77675363579494 0.39748075283140 15.999 > 5 19 O 0.16256361981530 0.27675363579494 0.89748075283140 15.999 > 5 20 O 0.16256361981530 0.77675363579494 0.89748075283140 15.999 > 5 21 O 0.33743638018470 0.22324636420506 0.14748075283140 15.999 > 6 22 O 0.33743638018470 0.72324636420506 0.14748075283140 15.999 > 6 23 O 0.33743638018470 0.22324636420506 0.64748075283140 15.999 > 6 24 O 0.33743638018470 0.72324636420506 0.64748075283140 15.999 > 6 25 O 0.83743638018470 0.02675363579494 0.10251924716860 15.999 > 7 26 O 0.83743638018470 0.52675363579494 0.10251924716860 15.999 > 7 27 O 0.83743638018470 0.02675363579494 0.60251924716860 15.999 > 7 28 O 0.83743638018470 0.52675363579494 0.60251924716860 15.999 > 7 29 O 0.66256361981530 0.47324636420506 0.35251924716860 15.999 > 8 30 O 0.66256361981530 0.97324636420506 0.35251924716860 15.999 > 8 31 O 0.66256361981530 0.47324636420506 0.85251924716860 15.999 > 8 32 O 0.66256361981530 0.97324636420506 0.85251924716860 15.999 > 8 *33 O 0.95950438470203 0.37500000000000 0.39781838504455 15.999 > 9 34 O 0.95950438470203 0.87500000000000 0.39781838504455 15.999 > 9 35 O 0.95950438470203 0.37500000000000 0.89781838504455 15.999 > 9 36 O 0.95950438470203 0.87500000000000 0.89781838504455 15.999 > 9 37 O 0.54049561529797 0.12500000000000 0.14781838504455 15.999 > 10 38 O 0.54049561529797 0.62500000000000 0.14781838504455 15.999 > 10 39 O 0.54049561529797 0.12500000000000 0.64781838504455 15.999 > 10 40 O 0.54049561529797 0.62500000000000 0.64781838504455 15.999 > 10 41 O 0.04049561529797 0.12500000000000 0.10218161495545 15.999 > 11 42 O 0.04049561529797 0.62500000000000 0.10218161495545 15.999 > 11 43 O 0.04049561529797 0.12500000000000 0.60218161495545 15.999 > 11 44 O 0.04049561529797 0.62500000000000 0.60218161495545 15.999 > 11 45 O 0.45950438470203 0.37500000000000 0.35218161495545 15.999 > 12 46 O 0.45950438470203 0.87500000000000 0.35218161495545 15.999 > 12 47 O 0.45950438470203 0.37500000000000 0.85218161495545 15.999 > 12 48 O 0.45950438470203 0.87500000000000 0.85218161495545 15.999 > 12 *49 O 0.59268918976903 0.37500000000000 0.12487929863730 15.999 > 13 50 O 0.59268918976903 0.87500000000000 0.12487929863730 15.999 > 13 51 O 0.59268918976903 0.37500000000000 0.62487929863730 15.999 > 13 52 O 0.59268918976903 0.87500000000000 0.62487929863730 15.999 > 13 53 O 0.90731081023097 0.12500000000000 0.37487929863730 15.999 > 14 54 O 0.90731081023097 0.62500000000000 0.37487929863730 15.999 > 14 55 O 0.90731081023097 0.12500000000000 0.87487929863730 15.999 > 14 56 O 0.90731081023097 0.62500000000000 0.87487929863730 15.999 > 14 57 O 0.40731081023097 0.12500000000000 0.37512070136270 15.999 > 15 58 O 0.40731081023097 0.62500000000000 0.37512070136270 15.999 > 15 59 O 0.40731081023097 0.12500000000000 0.87512070136270 15.999 > 15 60 O 0.40731081023097 0.62500000000000 0.87512070136270 15.999 > 15 61 O 0.09268918976903 0.37500000000000 0.12512070136270 15.999 > 16 62 O 0.09268918976903 0.87500000000000 0.12512070136270 15.999 > 16 63 O 0.09268918976903 0.37500000000000 0.62512070136270 15.999 > 16 64 O 0.09268918976903 0.87500000000000 0.62512070136270 15.999 > 16 *65 Si 0.09609497087695 0.37500000000000 0.46365744276941 28.085 > 17 66 Si 0.09609497087695 0.87500000000000 0.46365744276941 28.085 > 17 67 Si 0.09609497087695 0.37500000000000 0.96365744276941 28.085 > 17 68 Si 0.09609497087695 0.87500000000000 0.96365744276941 28.085 > 17 69 Si 0.40390502912305 0.12500000000000 0.21365744276941 28.085 > 18 70 Si 0.40390502912305 0.62500000000000 0.21365744276941 28.085 > 18 71 Si 0.40390502912305 0.12500000000000 0.71365744276941 28.085 > 18 72 Si 0.40390502912305 0.62500000000000 0.71365744276941 28.085 > 18 73 Si 0.90390502912305 0.12500000000000 0.03634255723059 28.085 > 19 74 Si 0.90390502912305 0.62500000000000 0.03634255723059 28.085 > 19 75 Si 0.90390502912305 0.12500000000000 0.53634255723059 28.085 > 19 76 Si 0.90390502912305 0.62500000000000 0.53634255723059 28.085 > 19 77 Si 0.59609497087695 0.37500000000000 0.28634255723059 28.085 > 20 78 Si 0.59609497087695 0.87500000000000 0.28634255723059 28.085 > 20 79 Si 0.59609497087695 0.37500000000000 0.78634255723059 28.085 > 20 80 Si 0.59609497087695 0.87500000000000 0.78634255723059 28.085 > 20 *81 Ca 0.28031347329881 0.37500000000000 0.24553970031416 40.078 > 21 82 Ca 0.28031347329881 0.87500000000000 0.24553970031416 40.078 > 21 83 Ca 0.28031347329881 0.37500000000000 0.74553970031416 40.078 > 21 84 Ca 0.28031347329881 0.87500000000000 0.74553970031416 40.078 > 21 85 Ca 0.21968652670119 0.12500000000000 0.49553970031416 40.078 > 22 86 Ca 0.21968652670119 0.62500000000000 0.49553970031416 40.078 > 22 87 Ca 0.21968652670119 0.12500000000000 0.99553970031416 40.078 > 22 88 Ca 0.21968652670119 0.62500000000000 0.99553970031416 40.078 > 22 89 Ca 0.71968652670119 0.12500000000000 0.25446029968584 40.078 > 23 90 Ca 0.71968652670119 0.62500000000000 0.25446029968584 40.078 > 23 91 Ca 0.71968652670119 0.12500000000000 0.75446029968584 40.078 > 23 92 Ca 0.71968652670119 0.62500000000000 0.75446029968584 40.078 > 23 93 Ca 0.78031347329881 0.37500000000000 0.00446029968584 40.078 > 24 94 Ca 0.78031347329881 0.87500000000000 0.00446029968584 40.078 > 24 95 Ca 0.78031347329881 0.37500000000000 0.50446029968584 40.078 > 24 96 Ca 0.78031347329881 0.87500000000000 0.50446029968584 40.078 > 24 *97 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 25 98 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 25 99 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 25 100 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 25 101 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 26 102 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 26 103 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 26 104 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 26 105 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 27 106 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 27 107 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 27 108 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 27 109 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 28 110 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 28 111 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 28 112 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9826414 0.0000000 0.0000000 0.0000000 3.0510175 0.0000000 0.0000000 0.0000000 3.0538126 -------------------------- Born effective charges -------------------------- 1 O -1.7240453 0.2774794 0.1015893 0.2277449 -2.1699197 -0.0573935 0.0334155 -0.0127888 -1.6951086 2 O -1.7240453 0.2774794 -0.1015893 0.2277449 -2.1699197 0.0573935 -0.0334155 0.0127888 -1.6951086 3 O -1.7240453 -0.2774794 0.1015893 -0.2277449 -2.1699197 0.0573935 0.0334155 0.0127888 -1.6951086 4 O -1.7240453 -0.2774794 -0.1015893 -0.2277449 -2.1699197 -0.0573935 -0.0334155 -0.0127888 -1.6951086 5 O -1.7240453 0.2774794 0.1015893 0.2277449 -2.1699197 -0.0573935 0.0334155 -0.0127888 -1.6951086 6 O -1.7240453 0.2774794 -0.1015893 0.2277449 -2.1699197 0.0573935 -0.0334155 0.0127888 -1.6951086 7 O -1.7240453 -0.2774794 0.1015893 -0.2277449 -2.1699197 0.0573935 0.0334155 0.0127888 -1.6951086 8 O -1.7240453 -0.2774794 -0.1015893 -0.2277449 -2.1699197 -0.0573935 -0.0334155 -0.0127888 -1.6951086 9 O -2.2811379 0.0000000 -0.0758343 0.0000000 -1.7093842 0.0000000 -0.0139283 0.0000000 -1.8224067 10 O -2.2811379 0.0000000 0.0758343 0.0000000 -1.7093842 0.0000000 0.0139283 0.0000000 -1.8224067 11 O -2.2811379 0.0000000 -0.0758343 0.0000000 -1.7093842 0.0000000 -0.0139283 0.0000000 -1.8224067 12 O -2.2811379 0.0000000 0.0758343 0.0000000 -1.7093842 0.0000000 0.0139283 0.0000000 -1.8224067 13 O -1.5309587 0.0000000 -0.0439417 0.0000000 -1.5771709 0.0000000 -0.0819566 0.0000000 -2.5861233 14 O -1.5309587 0.0000000 0.0439417 0.0000000 -1.5771709 0.0000000 0.0819566 0.0000000 -2.5861233 15 O -1.5309587 0.0000000 -0.0439417 0.0000000 -1.5771709 0.0000000 -0.0819566 0.0000000 -2.5861233 16 O -1.5309587 0.0000000 0.0439417 0.0000000 -1.5771709 0.0000000 0.0819566 0.0000000 -2.5861233 17 Si 2.5541576 0.0000000 -0.0601706 0.0000000 2.7777084 0.0000000 0.0113737 0.0000000 3.1281491 18 Si 2.5541576 0.0000000 0.0601706 0.0000000 2.7777084 0.0000000 -0.0113737 0.0000000 3.1281491 19 Si 2.5541576 0.0000000 -0.0601706 0.0000000 2.7777084 0.0000000 0.0113737 0.0000000 3.1281491 20 Si 2.5541576 0.0000000 0.0601706 0.0000000 2.7777084 0.0000000 -0.0113737 0.0000000 3.1281491 21 Ca 2.6703197 0.0000000 -0.0469523 0.0000000 2.4244355 0.0000000 0.0369166 0.0000000 2.0980996 22 Ca 2.6703197 0.0000000 0.0469523 0.0000000 2.4244355 0.0000000 -0.0369166 0.0000000 2.0980996 23 Ca 2.6703197 0.0000000 -0.0469523 0.0000000 2.4244355 0.0000000 0.0369166 0.0000000 2.0980996 24 Ca 2.6703197 0.0000000 0.0469523 0.0000000 2.4244355 0.0000000 -0.0369166 0.0000000 2.0980996 25 Ca 2.0357098 0.3724041 0.1308958 0.3765671 2.4242507 0.3059228 0.0476765 0.1509854 2.5724985 26 Ca 2.0357098 0.3724041 -0.1308958 0.3765671 2.4242507 -0.3059228 -0.0476765 -0.1509854 2.5724985 27 Ca 2.0357098 -0.3724041 0.1308958 -0.3765671 2.4242507 -0.3059228 0.0476765 -0.1509854 2.5724985 28 Ca 2.0357098 -0.3724041 -0.1308958 -0.3765671 2.4242507 0.3059228 -0.0476765 0.1509854 2.5724985 ---------------------------------------------------------------------------- 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: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 0.671 Solver_block: 200 / 480 - Time: 0.616 Solver_block: 300 / 480 - Time: 0.607 Solver_block: 400 / 480 - Time: 0.608 Solver_block: 480 / 480 - Time: 0.551 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.108 --------------------------------- 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: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), 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 2026-01-07 20:14:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:14:16]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.173919659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 6.713548479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.064746599999999 Atomic positions (fractional): 1 O 0.83743638018470 0.44649272841012 0.20503849433720 15.999 2 O 0.66256361981530 0.55350727158988 0.70503849433720 15.999 3 O 0.16256361981530 0.94649272841012 0.79496150566280 15.999 4 O 0.33743638018470 0.05350727158988 0.29496150566280 15.999 5 O 0.16256361981530 0.55350727158988 0.79496150566280 15.999 6 O 0.33743638018470 0.44649272841012 0.29496150566280 15.999 7 O 0.83743638018470 0.05350727158988 0.20503849433720 15.999 8 O 0.66256361981530 0.94649272841012 0.70503849433720 15.999 9 O 0.95950438470203 0.75000000000000 0.79563677008910 15.999 10 O 0.54049561529797 0.25000000000000 0.29563677008910 15.999 11 O 0.04049561529797 0.25000000000000 0.20436322991090 15.999 12 O 0.45950438470203 0.75000000000000 0.70436322991090 15.999 13 O 0.59268918976903 0.75000000000000 0.24975859727460 15.999 14 O 0.90731081023097 0.25000000000000 0.74975859727460 15.999 15 O 0.40731081023097 0.25000000000000 0.75024140272540 15.999 16 O 0.09268918976903 0.75000000000000 0.25024140272540 15.999 17 Si 0.09609497087695 0.75000000000000 0.92731488553883 28.085 18 Si 0.40390502912305 0.25000000000000 0.42731488553883 28.085 19 Si 0.90390502912305 0.25000000000000 0.07268511446117 28.085 20 Si 0.59609497087695 0.75000000000000 0.57268511446117 28.085 21 Ca 0.28031347329881 0.75000000000000 0.49107940062832 40.078 22 Ca 0.21968652670119 0.25000000000000 0.99107940062832 40.078 23 Ca 0.71968652670119 0.25000000000000 0.50892059937168 40.078 24 Ca 0.78031347329881 0.75000000000000 0.00892059937168 40.078 25 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 26 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 27 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 28 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.173919659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.427096959999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.129493199999999 Atomic positions (fractional): 1 O 0.83743638018470 0.22324636420506 0.10251924716860 15.999 > 1 2 O 0.83743638018470 0.72324636420506 0.10251924716860 15.999 > 1 3 O 0.83743638018470 0.22324636420506 0.60251924716860 15.999 > 1 4 O 0.83743638018470 0.72324636420506 0.60251924716860 15.999 > 1 5 O 0.66256361981530 0.27675363579494 0.35251924716860 15.999 > 5 6 O 0.66256361981530 0.77675363579494 0.35251924716860 15.999 > 5 7 O 0.66256361981530 0.27675363579494 0.85251924716860 15.999 > 5 8 O 0.66256361981530 0.77675363579494 0.85251924716860 15.999 > 5 9 O 0.16256361981530 0.47324636420506 0.39748075283140 15.999 > 9 10 O 0.16256361981530 0.97324636420506 0.39748075283140 15.999 > 9 11 O 0.16256361981530 0.47324636420506 0.89748075283140 15.999 > 9 12 O 0.16256361981530 0.97324636420506 0.89748075283140 15.999 > 9 13 O 0.33743638018470 0.02675363579494 0.14748075283140 15.999 > 13 14 O 0.33743638018470 0.52675363579494 0.14748075283140 15.999 > 13 15 O 0.33743638018470 0.02675363579494 0.64748075283140 15.999 > 13 16 O 0.33743638018470 0.52675363579494 0.64748075283140 15.999 > 13 17 O 0.16256361981530 0.27675363579494 0.39748075283140 15.999 > 17 18 O 0.16256361981530 0.77675363579494 0.39748075283140 15.999 > 17 19 O 0.16256361981530 0.27675363579494 0.89748075283140 15.999 > 17 20 O 0.16256361981530 0.77675363579494 0.89748075283140 15.999 > 17 21 O 0.33743638018470 0.22324636420506 0.14748075283140 15.999 > 21 22 O 0.33743638018470 0.72324636420506 0.14748075283140 15.999 > 21 23 O 0.33743638018470 0.22324636420506 0.64748075283140 15.999 > 21 24 O 0.33743638018470 0.72324636420506 0.64748075283140 15.999 > 21 25 O 0.83743638018470 0.02675363579494 0.10251924716860 15.999 > 25 26 O 0.83743638018470 0.52675363579494 0.10251924716860 15.999 > 25 27 O 0.83743638018470 0.02675363579494 0.60251924716860 15.999 > 25 28 O 0.83743638018470 0.52675363579494 0.60251924716860 15.999 > 25 29 O 0.66256361981530 0.47324636420506 0.35251924716860 15.999 > 29 30 O 0.66256361981530 0.97324636420506 0.35251924716860 15.999 > 29 31 O 0.66256361981530 0.47324636420506 0.85251924716860 15.999 > 29 32 O 0.66256361981530 0.97324636420506 0.85251924716860 15.999 > 29 33 O 0.95950438470203 0.37500000000000 0.39781838504455 15.999 > 33 34 O 0.95950438470203 0.87500000000000 0.39781838504455 15.999 > 33 35 O 0.95950438470203 0.37500000000000 0.89781838504455 15.999 > 33 36 O 0.95950438470203 0.87500000000000 0.89781838504455 15.999 > 33 37 O 0.54049561529797 0.12500000000000 0.14781838504455 15.999 > 37 38 O 0.54049561529797 0.62500000000000 0.14781838504455 15.999 > 37 39 O 0.54049561529797 0.12500000000000 0.64781838504455 15.999 > 37 40 O 0.54049561529797 0.62500000000000 0.64781838504455 15.999 > 37 41 O 0.04049561529797 0.12500000000000 0.10218161495545 15.999 > 41 42 O 0.04049561529797 0.62500000000000 0.10218161495545 15.999 > 41 43 O 0.04049561529797 0.12500000000000 0.60218161495545 15.999 > 41 44 O 0.04049561529797 0.62500000000000 0.60218161495545 15.999 > 41 45 O 0.45950438470203 0.37500000000000 0.35218161495545 15.999 > 45 46 O 0.45950438470203 0.87500000000000 0.35218161495545 15.999 > 45 47 O 0.45950438470203 0.37500000000000 0.85218161495545 15.999 > 45 48 O 0.45950438470203 0.87500000000000 0.85218161495545 15.999 > 45 49 O 0.59268918976903 0.37500000000000 0.12487929863730 15.999 > 49 50 O 0.59268918976903 0.87500000000000 0.12487929863730 15.999 > 49 51 O 0.59268918976903 0.37500000000000 0.62487929863730 15.999 > 49 52 O 0.59268918976903 0.87500000000000 0.62487929863730 15.999 > 49 53 O 0.90731081023097 0.12500000000000 0.37487929863730 15.999 > 53 54 O 0.90731081023097 0.62500000000000 0.37487929863730 15.999 > 53 55 O 0.90731081023097 0.12500000000000 0.87487929863730 15.999 > 53 56 O 0.90731081023097 0.62500000000000 0.87487929863730 15.999 > 53 57 O 0.40731081023097 0.12500000000000 0.37512070136270 15.999 > 57 58 O 0.40731081023097 0.62500000000000 0.37512070136270 15.999 > 57 59 O 0.40731081023097 0.12500000000000 0.87512070136270 15.999 > 57 60 O 0.40731081023097 0.62500000000000 0.87512070136270 15.999 > 57 61 O 0.09268918976903 0.37500000000000 0.12512070136270 15.999 > 61 62 O 0.09268918976903 0.87500000000000 0.12512070136270 15.999 > 61 63 O 0.09268918976903 0.37500000000000 0.62512070136270 15.999 > 61 64 O 0.09268918976903 0.87500000000000 0.62512070136270 15.999 > 61 65 Si 0.09609497087695 0.37500000000000 0.46365744276941 28.085 > 65 66 Si 0.09609497087695 0.87500000000000 0.46365744276941 28.085 > 65 67 Si 0.09609497087695 0.37500000000000 0.96365744276941 28.085 > 65 68 Si 0.09609497087695 0.87500000000000 0.96365744276941 28.085 > 65 69 Si 0.40390502912305 0.12500000000000 0.21365744276941 28.085 > 69 70 Si 0.40390502912305 0.62500000000000 0.21365744276941 28.085 > 69 71 Si 0.40390502912305 0.12500000000000 0.71365744276941 28.085 > 69 72 Si 0.40390502912305 0.62500000000000 0.71365744276941 28.085 > 69 73 Si 0.90390502912305 0.12500000000000 0.03634255723059 28.085 > 73 74 Si 0.90390502912305 0.62500000000000 0.03634255723059 28.085 > 73 75 Si 0.90390502912305 0.12500000000000 0.53634255723059 28.085 > 73 76 Si 0.90390502912305 0.62500000000000 0.53634255723059 28.085 > 73 77 Si 0.59609497087695 0.37500000000000 0.28634255723059 28.085 > 77 78 Si 0.59609497087695 0.87500000000000 0.28634255723059 28.085 > 77 79 Si 0.59609497087695 0.37500000000000 0.78634255723059 28.085 > 77 80 Si 0.59609497087695 0.87500000000000 0.78634255723059 28.085 > 77 81 Ca 0.28031347329881 0.37500000000000 0.24553970031416 40.078 > 81 82 Ca 0.28031347329881 0.87500000000000 0.24553970031416 40.078 > 81 83 Ca 0.28031347329881 0.37500000000000 0.74553970031416 40.078 > 81 84 Ca 0.28031347329881 0.87500000000000 0.74553970031416 40.078 > 81 85 Ca 0.21968652670119 0.12500000000000 0.49553970031416 40.078 > 85 86 Ca 0.21968652670119 0.62500000000000 0.49553970031416 40.078 > 85 87 Ca 0.21968652670119 0.12500000000000 0.99553970031416 40.078 > 85 88 Ca 0.21968652670119 0.62500000000000 0.99553970031416 40.078 > 85 89 Ca 0.71968652670119 0.12500000000000 0.25446029968584 40.078 > 89 90 Ca 0.71968652670119 0.62500000000000 0.25446029968584 40.078 > 89 91 Ca 0.71968652670119 0.12500000000000 0.75446029968584 40.078 > 89 92 Ca 0.71968652670119 0.62500000000000 0.75446029968584 40.078 > 89 93 Ca 0.78031347329881 0.37500000000000 0.00446029968584 40.078 > 93 94 Ca 0.78031347329881 0.87500000000000 0.00446029968584 40.078 > 93 95 Ca 0.78031347329881 0.37500000000000 0.50446029968584 40.078 > 93 96 Ca 0.78031347329881 0.87500000000000 0.50446029968584 40.078 > 93 97 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 97 98 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 97 99 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 97 100 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 97 101 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 101 102 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 101 103 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 101 104 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 101 105 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 105 106 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 105 107 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 105 108 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 105 109 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 109 110 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 109 111 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 109 112 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9826414 0.0000000 0.0000000 0.0000000 3.0510175 0.0000000 0.0000000 0.0000000 3.0538126 -------------------------- Born effective charges -------------------------- 1 O -1.7240453 0.2774794 0.1015893 0.2277449 -2.1699197 -0.0573935 0.0334155 -0.0127888 -1.6951086 2 O -1.7240453 0.2774794 -0.1015893 0.2277449 -2.1699197 0.0573935 -0.0334155 0.0127888 -1.6951086 3 O -1.7240453 -0.2774794 0.1015893 -0.2277449 -2.1699197 0.0573935 0.0334155 0.0127888 -1.6951086 4 O -1.7240453 -0.2774794 -0.1015893 -0.2277449 -2.1699197 -0.0573935 -0.0334155 -0.0127888 -1.6951086 5 O -1.7240453 0.2774794 0.1015893 0.2277449 -2.1699197 -0.0573935 0.0334155 -0.0127888 -1.6951086 6 O -1.7240453 0.2774794 -0.1015893 0.2277449 -2.1699197 0.0573935 -0.0334155 0.0127888 -1.6951086 7 O -1.7240453 -0.2774794 0.1015893 -0.2277449 -2.1699197 0.0573935 0.0334155 0.0127888 -1.6951086 8 O -1.7240453 -0.2774794 -0.1015893 -0.2277449 -2.1699197 -0.0573935 -0.0334155 -0.0127888 -1.6951086 9 O -2.2811379 0.0000000 -0.0758343 0.0000000 -1.7093842 0.0000000 -0.0139283 0.0000000 -1.8224067 10 O -2.2811379 0.0000000 0.0758343 0.0000000 -1.7093842 0.0000000 0.0139283 0.0000000 -1.8224067 11 O -2.2811379 0.0000000 -0.0758343 0.0000000 -1.7093842 0.0000000 -0.0139283 0.0000000 -1.8224067 12 O -2.2811379 0.0000000 0.0758343 0.0000000 -1.7093842 0.0000000 0.0139283 0.0000000 -1.8224067 13 O -1.5309587 0.0000000 -0.0439417 0.0000000 -1.5771709 0.0000000 -0.0819566 0.0000000 -2.5861233 14 O -1.5309587 0.0000000 0.0439417 0.0000000 -1.5771709 0.0000000 0.0819566 0.0000000 -2.5861233 15 O -1.5309587 0.0000000 -0.0439417 0.0000000 -1.5771709 0.0000000 -0.0819566 0.0000000 -2.5861233 16 O -1.5309587 0.0000000 0.0439417 0.0000000 -1.5771709 0.0000000 0.0819566 0.0000000 -2.5861233 17 Si 2.5541576 0.0000000 -0.0601706 0.0000000 2.7777084 0.0000000 0.0113737 0.0000000 3.1281491 18 Si 2.5541576 0.0000000 0.0601706 0.0000000 2.7777084 0.0000000 -0.0113737 0.0000000 3.1281491 19 Si 2.5541576 0.0000000 -0.0601706 0.0000000 2.7777084 0.0000000 0.0113737 0.0000000 3.1281491 20 Si 2.5541576 0.0000000 0.0601706 0.0000000 2.7777084 0.0000000 -0.0113737 0.0000000 3.1281491 21 Ca 2.6703197 0.0000000 -0.0469523 0.0000000 2.4244355 0.0000000 0.0369166 0.0000000 2.0980996 22 Ca 2.6703197 0.0000000 0.0469523 0.0000000 2.4244355 0.0000000 -0.0369166 0.0000000 2.0980996 23 Ca 2.6703197 0.0000000 -0.0469523 0.0000000 2.4244355 0.0000000 0.0369166 0.0000000 2.0980996 24 Ca 2.6703197 0.0000000 0.0469523 0.0000000 2.4244355 0.0000000 -0.0369166 0.0000000 2.0980996 25 Ca 2.0357098 0.3724041 0.1308958 0.3765671 2.4242507 0.3059228 0.0476765 0.1509854 2.5724985 26 Ca 2.0357098 0.3724041 -0.1308958 0.3765671 2.4242507 -0.3059228 -0.0476765 -0.1509854 2.5724985 27 Ca 2.0357098 -0.3724041 0.1308958 -0.3765671 2.4242507 -0.3059228 0.0476765 -0.1509854 2.5724985 28 Ca 2.0357098 -0.3724041 -0.1308958 -0.3765671 2.4242507 0.3059228 -0.0476765 0.1509854 2.5724985 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz) 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 2026-01-07 20:14:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:14:43]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.173919659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 6.713548479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.064746599999999 Atomic positions (fractional): 1 O 0.83743638018470 0.44649272841012 0.20503849433720 15.999 2 O 0.66256361981530 0.55350727158988 0.70503849433720 15.999 3 O 0.16256361981530 0.94649272841012 0.79496150566280 15.999 4 O 0.33743638018470 0.05350727158988 0.29496150566280 15.999 5 O 0.16256361981530 0.55350727158988 0.79496150566280 15.999 6 O 0.33743638018470 0.44649272841012 0.29496150566280 15.999 7 O 0.83743638018470 0.05350727158988 0.20503849433720 15.999 8 O 0.66256361981530 0.94649272841012 0.70503849433720 15.999 9 O 0.95950438470203 0.75000000000000 0.79563677008910 15.999 10 O 0.54049561529797 0.25000000000000 0.29563677008910 15.999 11 O 0.04049561529797 0.25000000000000 0.20436322991090 15.999 12 O 0.45950438470203 0.75000000000000 0.70436322991090 15.999 13 O 0.59268918976903 0.75000000000000 0.24975859727460 15.999 14 O 0.90731081023097 0.25000000000000 0.74975859727460 15.999 15 O 0.40731081023097 0.25000000000000 0.75024140272540 15.999 16 O 0.09268918976903 0.75000000000000 0.25024140272540 15.999 17 Si 0.09609497087695 0.75000000000000 0.92731488553883 28.085 18 Si 0.40390502912305 0.25000000000000 0.42731488553883 28.085 19 Si 0.90390502912305 0.25000000000000 0.07268511446117 28.085 20 Si 0.59609497087695 0.75000000000000 0.57268511446117 28.085 21 Ca 0.28031347329881 0.75000000000000 0.49107940062832 40.078 22 Ca 0.21968652670119 0.25000000000000 0.99107940062832 40.078 23 Ca 0.71968652670119 0.25000000000000 0.50892059937168 40.078 24 Ca 0.78031347329881 0.75000000000000 0.00892059937168 40.078 25 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 26 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 27 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 28 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.173919659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.427096959999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.129493199999999 Atomic positions (fractional): 1 O 0.83743638018470 0.22324636420506 0.10251924716860 15.999 > 1 2 O 0.83743638018470 0.72324636420506 0.10251924716860 15.999 > 1 3 O 0.83743638018470 0.22324636420506 0.60251924716860 15.999 > 1 4 O 0.83743638018470 0.72324636420506 0.60251924716860 15.999 > 1 5 O 0.66256361981530 0.27675363579494 0.35251924716860 15.999 > 5 6 O 0.66256361981530 0.77675363579494 0.35251924716860 15.999 > 5 7 O 0.66256361981530 0.27675363579494 0.85251924716860 15.999 > 5 8 O 0.66256361981530 0.77675363579494 0.85251924716860 15.999 > 5 9 O 0.16256361981530 0.47324636420506 0.39748075283140 15.999 > 9 10 O 0.16256361981530 0.97324636420506 0.39748075283140 15.999 > 9 11 O 0.16256361981530 0.47324636420506 0.89748075283140 15.999 > 9 12 O 0.16256361981530 0.97324636420506 0.89748075283140 15.999 > 9 13 O 0.33743638018470 0.02675363579494 0.14748075283140 15.999 > 13 14 O 0.33743638018470 0.52675363579494 0.14748075283140 15.999 > 13 15 O 0.33743638018470 0.02675363579494 0.64748075283140 15.999 > 13 16 O 0.33743638018470 0.52675363579494 0.64748075283140 15.999 > 13 17 O 0.16256361981530 0.27675363579494 0.39748075283140 15.999 > 17 18 O 0.16256361981530 0.77675363579494 0.39748075283140 15.999 > 17 19 O 0.16256361981530 0.27675363579494 0.89748075283140 15.999 > 17 20 O 0.16256361981530 0.77675363579494 0.89748075283140 15.999 > 17 21 O 0.33743638018470 0.22324636420506 0.14748075283140 15.999 > 21 22 O 0.33743638018470 0.72324636420506 0.14748075283140 15.999 > 21 23 O 0.33743638018470 0.22324636420506 0.64748075283140 15.999 > 21 24 O 0.33743638018470 0.72324636420506 0.64748075283140 15.999 > 21 25 O 0.83743638018470 0.02675363579494 0.10251924716860 15.999 > 25 26 O 0.83743638018470 0.52675363579494 0.10251924716860 15.999 > 25 27 O 0.83743638018470 0.02675363579494 0.60251924716860 15.999 > 25 28 O 0.83743638018470 0.52675363579494 0.60251924716860 15.999 > 25 29 O 0.66256361981530 0.47324636420506 0.35251924716860 15.999 > 29 30 O 0.66256361981530 0.97324636420506 0.35251924716860 15.999 > 29 31 O 0.66256361981530 0.47324636420506 0.85251924716860 15.999 > 29 32 O 0.66256361981530 0.97324636420506 0.85251924716860 15.999 > 29 33 O 0.95950438470203 0.37500000000000 0.39781838504455 15.999 > 33 34 O 0.95950438470203 0.87500000000000 0.39781838504455 15.999 > 33 35 O 0.95950438470203 0.37500000000000 0.89781838504455 15.999 > 33 36 O 0.95950438470203 0.87500000000000 0.89781838504455 15.999 > 33 37 O 0.54049561529797 0.12500000000000 0.14781838504455 15.999 > 37 38 O 0.54049561529797 0.62500000000000 0.14781838504455 15.999 > 37 39 O 0.54049561529797 0.12500000000000 0.64781838504455 15.999 > 37 40 O 0.54049561529797 0.62500000000000 0.64781838504455 15.999 > 37 41 O 0.04049561529797 0.12500000000000 0.10218161495545 15.999 > 41 42 O 0.04049561529797 0.62500000000000 0.10218161495545 15.999 > 41 43 O 0.04049561529797 0.12500000000000 0.60218161495545 15.999 > 41 44 O 0.04049561529797 0.62500000000000 0.60218161495545 15.999 > 41 45 O 0.45950438470203 0.37500000000000 0.35218161495545 15.999 > 45 46 O 0.45950438470203 0.87500000000000 0.35218161495545 15.999 > 45 47 O 0.45950438470203 0.37500000000000 0.85218161495545 15.999 > 45 48 O 0.45950438470203 0.87500000000000 0.85218161495545 15.999 > 45 49 O 0.59268918976903 0.37500000000000 0.12487929863730 15.999 > 49 50 O 0.59268918976903 0.87500000000000 0.12487929863730 15.999 > 49 51 O 0.59268918976903 0.37500000000000 0.62487929863730 15.999 > 49 52 O 0.59268918976903 0.87500000000000 0.62487929863730 15.999 > 49 53 O 0.90731081023097 0.12500000000000 0.37487929863730 15.999 > 53 54 O 0.90731081023097 0.62500000000000 0.37487929863730 15.999 > 53 55 O 0.90731081023097 0.12500000000000 0.87487929863730 15.999 > 53 56 O 0.90731081023097 0.62500000000000 0.87487929863730 15.999 > 53 57 O 0.40731081023097 0.12500000000000 0.37512070136270 15.999 > 57 58 O 0.40731081023097 0.62500000000000 0.37512070136270 15.999 > 57 59 O 0.40731081023097 0.12500000000000 0.87512070136270 15.999 > 57 60 O 0.40731081023097 0.62500000000000 0.87512070136270 15.999 > 57 61 O 0.09268918976903 0.37500000000000 0.12512070136270 15.999 > 61 62 O 0.09268918976903 0.87500000000000 0.12512070136270 15.999 > 61 63 O 0.09268918976903 0.37500000000000 0.62512070136270 15.999 > 61 64 O 0.09268918976903 0.87500000000000 0.62512070136270 15.999 > 61 65 Si 0.09609497087695 0.37500000000000 0.46365744276941 28.085 > 65 66 Si 0.09609497087695 0.87500000000000 0.46365744276941 28.085 > 65 67 Si 0.09609497087695 0.37500000000000 0.96365744276941 28.085 > 65 68 Si 0.09609497087695 0.87500000000000 0.96365744276941 28.085 > 65 69 Si 0.40390502912305 0.12500000000000 0.21365744276941 28.085 > 69 70 Si 0.40390502912305 0.62500000000000 0.21365744276941 28.085 > 69 71 Si 0.40390502912305 0.12500000000000 0.71365744276941 28.085 > 69 72 Si 0.40390502912305 0.62500000000000 0.71365744276941 28.085 > 69 73 Si 0.90390502912305 0.12500000000000 0.03634255723059 28.085 > 73 74 Si 0.90390502912305 0.62500000000000 0.03634255723059 28.085 > 73 75 Si 0.90390502912305 0.12500000000000 0.53634255723059 28.085 > 73 76 Si 0.90390502912305 0.62500000000000 0.53634255723059 28.085 > 73 77 Si 0.59609497087695 0.37500000000000 0.28634255723059 28.085 > 77 78 Si 0.59609497087695 0.87500000000000 0.28634255723059 28.085 > 77 79 Si 0.59609497087695 0.37500000000000 0.78634255723059 28.085 > 77 80 Si 0.59609497087695 0.87500000000000 0.78634255723059 28.085 > 77 81 Ca 0.28031347329881 0.37500000000000 0.24553970031416 40.078 > 81 82 Ca 0.28031347329881 0.87500000000000 0.24553970031416 40.078 > 81 83 Ca 0.28031347329881 0.37500000000000 0.74553970031416 40.078 > 81 84 Ca 0.28031347329881 0.87500000000000 0.74553970031416 40.078 > 81 85 Ca 0.21968652670119 0.12500000000000 0.49553970031416 40.078 > 85 86 Ca 0.21968652670119 0.62500000000000 0.49553970031416 40.078 > 85 87 Ca 0.21968652670119 0.12500000000000 0.99553970031416 40.078 > 85 88 Ca 0.21968652670119 0.62500000000000 0.99553970031416 40.078 > 85 89 Ca 0.71968652670119 0.12500000000000 0.25446029968584 40.078 > 89 90 Ca 0.71968652670119 0.62500000000000 0.25446029968584 40.078 > 89 91 Ca 0.71968652670119 0.12500000000000 0.75446029968584 40.078 > 89 92 Ca 0.71968652670119 0.62500000000000 0.75446029968584 40.078 > 89 93 Ca 0.78031347329881 0.37500000000000 0.00446029968584 40.078 > 93 94 Ca 0.78031347329881 0.87500000000000 0.00446029968584 40.078 > 93 95 Ca 0.78031347329881 0.37500000000000 0.50446029968584 40.078 > 93 96 Ca 0.78031347329881 0.87500000000000 0.50446029968584 40.078 > 93 97 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 97 98 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 97 99 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 97 100 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 97 101 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 101 102 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 101 103 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 101 104 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 101 105 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 105 106 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 105 107 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 105 108 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 105 109 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 109 110 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 109 111 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 109 112 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9826414 0.0000000 0.0000000 0.0000000 3.0510175 0.0000000 0.0000000 0.0000000 3.0538126 -------------------------- Born effective charges -------------------------- 1 O -1.7240453 0.2774794 0.1015893 0.2277449 -2.1699197 -0.0573935 0.0334155 -0.0127888 -1.6951086 2 O -1.7240453 0.2774794 -0.1015893 0.2277449 -2.1699197 0.0573935 -0.0334155 0.0127888 -1.6951086 3 O -1.7240453 -0.2774794 0.1015893 -0.2277449 -2.1699197 0.0573935 0.0334155 0.0127888 -1.6951086 4 O -1.7240453 -0.2774794 -0.1015893 -0.2277449 -2.1699197 -0.0573935 -0.0334155 -0.0127888 -1.6951086 5 O -1.7240453 0.2774794 0.1015893 0.2277449 -2.1699197 -0.0573935 0.0334155 -0.0127888 -1.6951086 6 O -1.7240453 0.2774794 -0.1015893 0.2277449 -2.1699197 0.0573935 -0.0334155 0.0127888 -1.6951086 7 O -1.7240453 -0.2774794 0.1015893 -0.2277449 -2.1699197 0.0573935 0.0334155 0.0127888 -1.6951086 8 O -1.7240453 -0.2774794 -0.1015893 -0.2277449 -2.1699197 -0.0573935 -0.0334155 -0.0127888 -1.6951086 9 O -2.2811379 0.0000000 -0.0758343 0.0000000 -1.7093842 0.0000000 -0.0139283 0.0000000 -1.8224067 10 O -2.2811379 0.0000000 0.0758343 0.0000000 -1.7093842 0.0000000 0.0139283 0.0000000 -1.8224067 11 O -2.2811379 0.0000000 -0.0758343 0.0000000 -1.7093842 0.0000000 -0.0139283 0.0000000 -1.8224067 12 O -2.2811379 0.0000000 0.0758343 0.0000000 -1.7093842 0.0000000 0.0139283 0.0000000 -1.8224067 13 O -1.5309587 0.0000000 -0.0439417 0.0000000 -1.5771709 0.0000000 -0.0819566 0.0000000 -2.5861233 14 O -1.5309587 0.0000000 0.0439417 0.0000000 -1.5771709 0.0000000 0.0819566 0.0000000 -2.5861233 15 O -1.5309587 0.0000000 -0.0439417 0.0000000 -1.5771709 0.0000000 -0.0819566 0.0000000 -2.5861233 16 O -1.5309587 0.0000000 0.0439417 0.0000000 -1.5771709 0.0000000 0.0819566 0.0000000 -2.5861233 17 Si 2.5541576 0.0000000 -0.0601706 0.0000000 2.7777084 0.0000000 0.0113737 0.0000000 3.1281491 18 Si 2.5541576 0.0000000 0.0601706 0.0000000 2.7777084 0.0000000 -0.0113737 0.0000000 3.1281491 19 Si 2.5541576 0.0000000 -0.0601706 0.0000000 2.7777084 0.0000000 0.0113737 0.0000000 3.1281491 20 Si 2.5541576 0.0000000 0.0601706 0.0000000 2.7777084 0.0000000 -0.0113737 0.0000000 3.1281491 21 Ca 2.6703197 0.0000000 -0.0469523 0.0000000 2.4244355 0.0000000 0.0369166 0.0000000 2.0980996 22 Ca 2.6703197 0.0000000 0.0469523 0.0000000 2.4244355 0.0000000 -0.0369166 0.0000000 2.0980996 23 Ca 2.6703197 0.0000000 -0.0469523 0.0000000 2.4244355 0.0000000 0.0369166 0.0000000 2.0980996 24 Ca 2.6703197 0.0000000 0.0469523 0.0000000 2.4244355 0.0000000 -0.0369166 0.0000000 2.0980996 25 Ca 2.0357098 0.3724041 0.1308958 0.3765671 2.4242507 0.3059228 0.0476765 0.1509854 2.5724985 26 Ca 2.0357098 0.3724041 -0.1308958 0.3765671 2.4242507 -0.3059228 -0.0476765 -0.1509854 2.5724985 27 Ca 2.0357098 -0.3724041 0.1308958 -0.3765671 2.4242507 -0.3059228 0.0476765 -0.1509854 2.5724985 28 Ca 2.0357098 -0.3724041 -0.1308958 -0.3765671 2.4242507 0.3059228 -0.0476765 0.1509854 2.5724985 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz) 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 ... [ 4 7 10 ] 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: 0.57, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 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 2.231 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.889 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.115 ( 0.000 0.000 0.000) 0.000 6.264 ( 0.000 0.000 0.000) 0.000 6.484 ( 0.000 0.000 0.000) 0.000 7.012 ( 0.000 0.000 0.000) 0.000 7.159 ( 0.000 0.000 0.000) 0.000 7.391 ( 0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.821 ( 0.000 0.000 0.000) 0.000 7.850 ( 0.000 0.000 0.000) 0.000 7.992 ( 0.000 0.000 0.000) 0.000 7.994 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 8.685 ( 0.000 0.000 0.000) 0.000 8.837 ( 0.000 0.000 0.000) 0.000 8.838 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.991 ( 0.000 0.000 0.000) 0.000 9.040 ( 0.000 0.000 0.000) 0.000 9.116 ( 0.000 0.000 0.000) 0.000 9.193 ( 0.000 0.000 0.000) 0.000 9.266 ( 0.000 0.000 0.000) 0.000 9.340 ( 0.000 0.000 0.000) 0.000 9.486 ( 0.000 0.000 0.000) 0.000 9.509 ( 0.000 0.000 0.000) 0.000 10.762 ( 0.000 0.000 0.000) 0.000 11.313 ( 0.000 0.000 0.000) 0.000 11.400 ( 0.000 0.000 0.000) 0.000 11.476 ( 0.000 0.000 0.000) 0.000 11.694 ( 0.000 0.000 0.000) 0.000 11.909 ( 0.000 0.000 0.000) 0.000 11.937 ( 0.000 0.000 0.000) 0.000 11.949 ( 0.000 0.000 0.000) 0.000 12.489 ( 0.000 0.000 0.000) 0.000 13.054 ( 0.000 0.000 0.000) 0.000 13.853 ( 0.000 0.000 0.000) 0.000 13.900 ( 0.000 0.000 0.000) 0.000 14.620 ( 0.000 0.000 0.000) 0.000 14.629 ( 0.000 0.000 0.000) 0.000 14.942 ( 0.000 0.000 0.000) 0.000 15.719 ( 0.000 0.000 0.000) 0.000 15.827 ( 0.000 0.000 0.000) 0.000 15.858 ( 0.000 0.000 0.000) 0.000 15.908 ( 0.000 0.000 0.000) 0.000 15.939 ( 0.000 0.000 0.000) 0.000 16.240 ( 0.000 0.000 0.000) 0.000 16.630 ( 0.000 0.000 0.000) 0.000 23.684 ( 0.000 0.000 0.000) 0.000 23.691 ( 0.000 0.000 0.000) 0.000 23.733 ( 0.000 0.000 0.000) 0.000 23.936 ( 0.000 0.000 0.000) 0.000 24.649 ( 0.000 0.000 0.000) 0.000 24.814 ( 0.000 0.000 0.000) 0.000 24.821 ( 0.000 0.000 0.000) 0.000 25.020 ( 0.000 0.000 0.000) 0.000 25.256 ( 0.000 0.000 0.000) 0.000 25.598 ( 0.000 0.000 0.000) 0.000 25.917 ( 0.000 0.000 0.000) 0.000 26.830 ( 0.000 0.000 0.000) 0.000 27.264 ( 0.000 0.000 0.000) 0.000 27.310 ( 0.000 0.000 0.000) 0.000 27.325 ( 0.000 0.000 0.000) 0.000 27.498 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 38.509 0.000 0.000) 38.509 1.007 ( 44.533 0.000 0.000) 44.533 1.434 ( 62.631 0.000 0.000) 62.631 2.189 ( -9.648 0.000 0.000) 9.648 2.900 ( -36.482 0.000 0.000) 36.482 3.265 ( -3.303 0.000 0.000) 3.303 3.890 ( -14.218 0.000 0.000) 14.218 3.911 ( -39.846 0.000 0.000) 39.846 4.265 ( 24.609 0.000 0.000) 24.609 4.843 ( 29.195 0.000 0.000) 29.195 5.091 ( -4.067 0.000 0.000) 4.067 5.181 ( -6.870 0.000 0.000) 6.870 5.262 ( -16.025 0.000 0.000) 16.025 5.312 ( 1.111 0.000 0.000) 1.111 5.438 ( -4.720 0.000 0.000) 4.720 5.902 ( -6.342 0.000 0.000) 6.342 5.993 ( -1.064 0.000 0.000) 1.064 6.035 ( 6.200 0.000 0.000) 6.200 6.132 ( 7.756 0.000 0.000) 7.756 6.310 ( 16.549 0.000 0.000) 16.549 6.440 ( -3.892 0.000 0.000) 3.892 6.918 ( -6.897 0.000 0.000) 6.897 7.062 ( 4.154 0.000 0.000) 4.154 7.219 ( 2.090 0.000 0.000) 2.090 7.367 ( -0.870 0.000 0.000) 0.870 7.469 ( 2.405 0.000 0.000) 2.405 7.487 ( -4.849 0.000 0.000) 4.849 7.586 ( -0.020 0.000 0.000) 0.020 7.815 ( -0.130 0.000 0.000) 0.130 7.847 ( 0.917 0.000 0.000) 0.917 7.942 ( -2.793 0.000 0.000) 2.793 7.948 ( -3.917 0.000 0.000) 3.917 8.005 ( 5.764 0.000 0.000) 5.764 8.642 ( -18.179 0.000 0.000) 18.179 8.686 ( 0.415 0.000 0.000) 0.415 8.706 ( 11.894 0.000 0.000) 11.894 8.787 ( -3.503 0.000 0.000) 3.503 8.877 ( 1.507 0.000 0.000) 1.507 8.908 ( -1.267 0.000 0.000) 1.267 9.077 ( 2.306 0.000 0.000) 2.306 9.121 ( 0.265 0.000 0.000) 0.265 9.191 ( -5.586 0.000 0.000) 5.586 9.367 ( 2.269 0.000 0.000) 2.269 9.486 ( -1.929 0.000 0.000) 1.929 9.768 ( 23.739 0.000 0.000) 23.739 10.569 ( -8.992 0.000 0.000) 8.992 11.335 ( 1.915 0.000 0.000) 1.915 11.413 ( 1.280 0.000 0.000) 1.280 11.451 ( -2.141 0.000 0.000) 2.141 11.577 ( -5.180 0.000 0.000) 5.180 11.733 ( 2.366 0.000 0.000) 2.366 11.868 ( -3.086 0.000 0.000) 3.086 11.940 ( 0.282 0.000 0.000) 0.282 11.949 ( -0.035 0.000 0.000) 0.035 12.593 ( 8.474 0.000 0.000) 8.474 13.034 ( -7.443 0.000 0.000) 7.443 13.860 ( 0.578 0.000 0.000) 0.578 13.893 ( -0.595 0.000 0.000) 0.595 14.657 ( 3.197 0.000 0.000) 3.197 14.880 ( -4.923 0.000 0.000) 4.923 15.589 ( 3.993 0.000 0.000) 3.993 15.725 ( 0.039 0.000 0.000) 0.039 15.812 ( -0.919 0.000 0.000) 0.919 15.871 ( 1.044 0.000 0.000) 1.044 15.885 ( -2.963 0.000 0.000) 2.963 15.928 ( -0.968 0.000 0.000) 0.968 16.320 ( 6.027 0.000 0.000) 6.027 16.585 ( -3.881 0.000 0.000) 3.881 23.695 ( 0.395 0.000 0.000) 0.395 23.699 ( 0.866 0.000 0.000) 0.866 23.783 ( 1.447 0.000 0.000) 1.447 23.909 ( -2.357 0.000 0.000) 2.357 24.674 ( 2.066 0.000 0.000) 2.066 24.795 ( -2.189 0.000 0.000) 2.189 25.045 ( 2.120 0.000 0.000) 2.120 25.202 ( -3.943 0.000 0.000) 3.943 25.664 ( 4.948 0.000 0.000) 4.948 25.881 ( -3.180 0.000 0.000) 3.180 26.833 ( 0.241 0.000 0.000) 0.241 26.845 ( -0.183 0.000 0.000) 0.183 27.275 ( 0.919 0.000 0.000) 0.919 27.319 ( -0.549 0.000 0.000) 0.549 27.510 ( 1.121 0.000 0.000) 1.121 27.587 ( -1.514 0.000 0.000) 1.514 ======================= Grid point 2 (3/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -31.823 0.000 0.000) 31.823 1.688 ( 31.823 0.000 0.000) 31.823 1.976 ( -40.828 0.000 0.000) 40.828 1.976 ( 40.828 0.000 0.000) 40.828 2.810 ( -55.029 0.000 0.000) 55.029 2.810 ( 55.029 0.000 0.000) 55.029 3.494 ( -18.444 0.000 0.000) 18.444 3.494 ( 18.444 0.000 0.000) 18.444 4.806 ( -23.138 0.000 0.000) 23.138 4.806 ( 23.138 0.000 0.000) 23.138 5.062 ( -1.926 0.000 0.000) 1.926 5.062 ( 1.926 0.000 0.000) 1.926 5.354 ( -2.745 0.000 0.000) 2.745 5.354 ( 2.745 0.000 0.000) 2.745 5.481 ( -25.216 0.000 0.000) 25.216 5.481 ( 25.216 0.000 0.000) 25.216 6.085 ( -2.376 0.000 0.000) 2.376 6.085 ( 2.376 0.000 0.000) 2.376 6.312 ( -7.388 0.000 0.000) 7.388 6.312 ( 7.388 0.000 0.000) 7.388 6.669 ( -14.549 0.000 0.000) 14.549 6.669 ( 14.549 0.000 0.000) 14.549 7.173 ( -4.862 0.000 0.000) 4.862 7.173 ( 4.862 0.000 0.000) 4.862 7.396 ( -3.103 0.000 0.000) 3.103 7.396 ( 3.103 0.000 0.000) 3.103 7.559 ( -3.178 0.000 0.000) 3.178 7.559 ( 3.178 0.000 0.000) 3.178 7.848 ( -3.673 0.000 0.000) 3.673 7.848 ( 3.673 0.000 0.000) 3.673 7.887 ( -2.193 0.000 0.000) 2.193 7.887 ( 2.193 0.000 0.000) 2.193 8.228 ( -14.899 0.000 0.000) 14.899 8.228 ( 14.899 0.000 0.000) 14.899 8.716 ( -2.421 0.000 0.000) 2.421 8.716 ( 2.421 0.000 0.000) 2.421 8.896 ( -0.357 0.000 0.000) 0.357 8.896 ( 0.357 0.000 0.000) 0.357 9.006 ( -10.560 0.000 0.000) 10.560 9.006 ( 10.560 0.000 0.000) 10.560 9.116 ( -0.960 0.000 0.000) 0.960 9.116 ( 0.960 0.000 0.000) 0.960 9.429 ( -2.962 0.000 0.000) 2.962 9.429 ( 2.962 0.000 0.000) 2.962 10.255 ( -18.721 0.000 0.000) 18.721 10.255 ( 18.721 0.000 0.000) 18.721 11.391 ( -2.855 0.000 0.000) 2.855 11.391 ( 2.855 0.000 0.000) 2.855 11.468 ( -3.824 0.000 0.000) 3.824 11.468 ( 3.824 0.000 0.000) 3.824 11.795 ( -3.156 0.000 0.000) 3.156 11.795 ( 3.156 0.000 0.000) 3.156 11.947 ( -0.208 0.000 0.000) 0.208 11.947 ( 0.208 0.000 0.000) 0.208 12.820 ( -10.795 0.000 0.000) 10.795 12.820 ( 10.795 0.000 0.000) 10.795 13.876 ( -0.828 0.000 0.000) 0.828 13.876 ( 0.828 0.000 0.000) 0.828 14.756 ( -5.449 0.000 0.000) 5.449 14.756 ( 5.449 0.000 0.000) 5.449 15.684 ( -3.719 0.000 0.000) 3.719 15.684 ( 3.719 0.000 0.000) 3.719 15.824 ( -2.099 0.000 0.000) 2.099 15.824 ( 2.099 0.000 0.000) 2.099 15.900 ( -1.421 0.000 0.000) 1.421 15.900 ( 1.421 0.000 0.000) 1.421 16.467 ( -6.389 0.000 0.000) 6.389 16.467 ( 6.389 0.000 0.000) 6.389 23.705 ( -0.287 0.000 0.000) 0.287 23.705 ( 0.287 0.000 0.000) 0.287 23.841 ( -3.298 0.000 0.000) 3.298 23.841 ( 3.298 0.000 0.000) 3.298 24.733 ( -3.011 0.000 0.000) 3.011 24.733 ( 3.011 0.000 0.000) 3.011 25.112 ( -3.758 0.000 0.000) 3.758 25.112 ( 3.758 0.000 0.000) 3.758 25.784 ( -5.219 0.000 0.000) 5.219 25.784 ( 5.219 0.000 0.000) 5.219 26.839 ( -0.288 0.000 0.000) 0.288 26.839 ( 0.288 0.000 0.000) 0.288 27.300 ( -1.124 0.000 0.000) 1.124 27.300 ( 1.124 0.000 0.000) 1.124 27.546 ( -1.959 0.000 0.000) 1.959 27.546 ( 1.959 0.000 0.000) 1.959 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 39.773 0.000) 39.773 0.956 ( 0.000 45.234 0.000) 45.234 1.532 ( 0.000 70.662 0.000) 70.662 2.485 ( 0.000 21.974 0.000) 21.974 3.423 ( 0.000 -6.222 0.000) 6.222 3.434 ( 0.000 5.957 0.000) 5.957 3.640 ( 0.000 -11.765 0.000) 11.765 4.056 ( 0.000 -3.305 0.000) 3.305 4.404 ( 0.000 2.278 0.000) 2.278 4.788 ( 0.000 28.220 0.000) 28.220 5.051 ( 0.000 -13.915 0.000) 13.915 5.121 ( 0.000 -4.184 0.000) 4.184 5.435 ( 0.000 11.476 0.000) 11.476 5.605 ( 0.000 4.471 0.000) 4.471 5.641 ( 0.000 4.687 0.000) 4.687 5.750 ( 0.000 -14.593 0.000) 14.593 5.921 ( 0.000 2.824 0.000) 2.824 6.039 ( 0.000 4.830 0.000) 4.830 6.046 ( 0.000 -2.377 0.000) 2.377 6.211 ( 0.000 -4.765 0.000) 4.765 6.265 ( 0.000 -8.290 0.000) 8.290 6.548 ( 0.000 4.349 0.000) 4.349 6.994 ( 0.000 -16.046 0.000) 16.046 7.070 ( 0.000 2.472 0.000) 2.472 7.337 ( 0.000 -6.345 0.000) 6.345 7.564 ( 0.000 10.713 0.000) 10.713 7.608 ( 0.000 -7.335 0.000) 7.335 7.679 ( 0.000 -0.614 0.000) 0.614 7.695 ( 0.000 -11.193 0.000) 11.193 7.836 ( 0.000 9.878 0.000) 9.878 7.887 ( 0.000 3.921 0.000) 3.921 7.941 ( 0.000 4.047 0.000) 4.047 8.252 ( 0.000 4.973 0.000) 4.973 8.443 ( 0.000 -5.093 0.000) 5.093 8.676 ( 0.000 -0.115 0.000) 0.115 8.816 ( 0.000 -1.265 0.000) 1.265 8.820 ( 0.000 -0.377 0.000) 0.377 8.920 ( 0.000 4.502 0.000) 4.502 8.925 ( 0.000 -5.153 0.000) 5.153 9.046 ( 0.000 -0.738 0.000) 0.738 9.047 ( 0.000 -5.893 0.000) 5.893 9.053 ( 0.000 -4.266 0.000) 4.266 9.326 ( 0.000 3.998 0.000) 3.998 9.440 ( 0.000 -3.885 0.000) 3.885 9.732 ( 0.000 13.691 0.000) 13.691 10.751 ( 0.000 -0.957 0.000) 0.957 11.099 ( 0.000 -17.143 0.000) 17.143 11.124 ( 0.000 -9.675 0.000) 9.675 11.345 ( 0.000 2.800 0.000) 2.800 11.673 ( 0.000 7.762 0.000) 7.762 11.719 ( 0.000 0.138 0.000) 0.138 11.889 ( 0.000 -1.059 0.000) 1.059 11.961 ( 0.000 1.577 0.000) 1.577 12.024 ( 0.000 7.107 0.000) 7.107 12.451 ( 0.000 -3.379 0.000) 3.379 13.015 ( 0.000 -3.635 0.000) 3.635 13.901 ( 0.000 1.029 0.000) 1.029 14.632 ( 0.000 0.686 0.000) 0.686 14.653 ( 0.000 2.151 0.000) 2.151 14.942 ( 0.000 -0.179 0.000) 0.179 15.471 ( 0.000 1.969 0.000) 1.969 15.735 ( 0.000 1.115 0.000) 1.115 15.829 ( 0.000 -4.343 0.000) 4.343 15.831 ( 0.000 0.114 0.000) 0.114 15.873 ( 0.000 1.749 0.000) 1.749 16.007 ( 0.000 3.343 0.000) 3.343 16.226 ( 0.000 -1.284 0.000) 1.284 16.589 ( 0.000 -3.772 0.000) 3.772 23.688 ( 0.000 0.375 0.000) 0.375 23.705 ( 0.000 1.333 0.000) 1.333 23.729 ( 0.000 -0.328 0.000) 0.328 23.927 ( 0.000 -0.807 0.000) 0.807 24.635 ( 0.000 -1.304 0.000) 1.304 24.743 ( 0.000 -5.563 0.000) 5.563 24.754 ( 0.000 -4.793 0.000) 4.793 25.139 ( 0.000 -9.851 0.000) 9.851 25.794 ( 0.000 15.985 0.000) 15.985 26.050 ( 0.000 11.429 0.000) 11.429 26.882 ( 0.000 4.011 0.000) 4.011 27.236 ( 0.000 -2.736 0.000) 2.736 27.299 ( 0.000 -2.375 0.000) 2.375 27.312 ( 0.000 0.215 0.000) 0.215 27.468 ( 0.000 -2.693 0.000) 2.693 27.558 ( 0.000 -2.699 0.000) 2.699 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 24.130 23.314 0.000) 33.553 1.378 ( 31.442 30.424 0.000) 43.752 2.166 ( 42.914 51.735 0.000) 67.217 2.379 ( -16.457 15.444 0.000) 22.568 3.004 ( -32.498 9.819 0.000) 33.949 3.142 ( -2.013 -5.593 0.000) 5.944 3.894 ( -13.374 -2.475 0.000) 13.601 3.946 ( 0.471 -2.845 0.000) 2.884 4.548 ( -9.606 27.598 0.000) 29.222 4.741 ( 23.254 -6.561 0.000) 24.161 4.974 ( -9.034 -4.083 0.000) 9.914 5.040 ( 1.028 -9.406 0.000) 9.462 5.414 ( -0.234 9.295 0.000) 9.298 5.521 ( -4.018 5.975 0.000) 7.200 5.621 ( -13.183 19.118 0.000) 23.222 5.798 ( -3.458 -16.044 0.000) 16.413 5.868 ( -3.216 -0.448 0.000) 3.247 5.879 ( 3.741 -12.387 0.000) 12.940 6.154 ( 7.468 -0.330 0.000) 7.475 6.244 ( 7.186 -0.734 0.000) 7.224 6.567 ( 2.620 5.531 0.000) 6.121 6.618 ( 9.796 -20.435 0.000) 22.661 7.093 ( 1.208 -0.976 0.000) 1.553 7.188 ( 7.545 -7.312 0.000) 10.506 7.289 ( -1.770 -2.904 0.000) 3.401 7.333 ( -7.721 1.485 0.000) 7.863 7.511 ( -5.121 5.126 0.000) 7.246 7.653 ( 2.847 -5.360 0.000) 6.069 7.716 ( 0.649 -6.680 0.000) 6.711 7.806 ( -3.643 4.333 0.000) 5.661 7.879 ( 0.833 2.895 0.000) 3.012 8.112 ( -8.063 3.639 0.000) 8.847 8.146 ( 6.763 2.766 0.000) 7.307 8.566 ( -9.715 -5.619 0.000) 11.223 8.597 ( 1.188 -6.146 0.000) 6.260 8.749 ( 5.052 2.502 0.000) 5.638 8.802 ( -3.940 0.952 0.000) 4.054 8.843 ( -0.058 -2.207 0.000) 2.208 8.885 ( -1.459 -0.526 0.000) 1.550 9.022 ( 0.720 -8.103 0.000) 8.135 9.123 ( 4.579 2.722 0.000) 5.327 9.191 ( 2.199 3.857 0.000) 4.439 9.409 ( 2.113 -3.620 0.000) 4.192 9.416 ( -1.117 -0.359 0.000) 1.173 9.932 ( 17.034 11.058 0.000) 20.308 10.644 ( -8.847 3.507 0.000) 9.517 11.111 ( 0.939 -16.127 0.000) 16.154 11.153 ( -0.035 -12.418 0.000) 12.418 11.484 ( 7.198 -4.547 0.000) 8.513 11.642 ( -2.355 5.925 0.000) 6.376 11.731 ( 1.118 0.690 0.000) 1.314 11.847 ( -3.119 -1.090 0.000) 3.304 11.975 ( 0.960 2.815 0.000) 2.974 12.010 ( -0.844 6.456 0.000) 6.511 12.559 ( 8.573 -3.181 0.000) 9.144 12.963 ( -5.274 -4.561 0.000) 6.973 13.911 ( 1.141 2.515 0.000) 2.762 14.225 ( -19.117 17.688 0.000) 26.044 14.668 ( 3.136 0.631 0.000) 3.199 14.886 ( -4.730 0.203 0.000) 4.735 15.559 ( 4.987 -1.040 0.000) 5.094 15.735 ( -0.675 0.814 0.000) 1.058 15.788 ( -1.947 -1.307 0.000) 2.345 15.816 ( -1.114 -3.501 0.000) 3.674 15.912 ( 2.258 2.929 0.000) 3.699 16.004 ( -1.287 3.552 0.000) 3.778 16.299 ( 5.678 -1.867 0.000) 5.977 16.547 ( -3.629 -3.499 0.000) 5.041 23.704 ( 0.990 0.445 0.000) 1.085 23.708 ( 0.286 1.209 0.000) 1.243 23.766 ( 2.365 -0.993 0.000) 2.565 23.900 ( -2.336 -0.766 0.000) 2.458 24.628 ( 1.032 -2.710 0.000) 2.900 24.720 ( -1.860 -5.227 0.000) 5.549 24.908 ( 7.581 -8.801 0.000) 11.616 25.113 ( -2.317 -8.598 0.000) 8.905 25.829 ( 2.979 14.560 0.000) 14.862 26.005 ( -3.484 11.859 0.000) 12.360 26.892 ( 0.974 4.491 0.000) 4.595 27.066 ( -10.092 9.584 0.000) 13.918 27.251 ( 0.812 -2.008 0.000) 2.166 27.294 ( -0.536 -2.343 0.000) 2.404 27.482 ( 1.283 -2.568 0.000) 2.870 27.563 ( -1.109 -2.450 0.000) 2.689 ======================= Grid point 7 (6/72) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -30.985 8.021 0.000) 32.006 1.737 ( 30.985 8.021 0.000) 32.006 2.199 ( -35.108 18.448 0.000) 39.659 2.199 ( 35.108 18.448 0.000) 39.659 3.103 ( -27.945 22.835 0.000) 36.088 3.103 ( 27.945 22.835 0.000) 36.088 3.599 ( -2.282 8.034 0.000) 8.352 3.599 ( 2.282 8.034 0.000) 8.352 4.701 ( -12.237 -2.448 0.000) 12.480 4.701 ( 12.237 -2.448 0.000) 12.480 5.140 ( -2.713 -6.352 0.000) 6.907 5.140 ( 2.713 -6.352 0.000) 6.907 5.415 ( -2.376 10.000 0.000) 10.279 5.415 ( 2.376 10.000 0.000) 10.279 5.490 ( -8.006 3.085 0.000) 8.580 5.490 ( 8.006 3.085 0.000) 8.580 5.948 ( -1.132 -9.250 0.000) 9.319 5.948 ( 1.132 -9.250 0.000) 9.319 6.280 ( -2.973 -2.457 0.000) 3.856 6.280 ( 2.973 -2.457 0.000) 3.856 6.673 ( -4.210 -4.725 0.000) 6.328 6.673 ( 4.210 -4.725 0.000) 6.328 7.098 ( -1.509 -4.023 0.000) 4.297 7.098 ( 1.509 -4.023 0.000) 4.297 7.344 ( -5.473 4.373 0.000) 7.005 7.344 ( 5.473 4.373 0.000) 7.005 7.590 ( -12.130 -3.170 0.000) 12.538 7.590 ( 12.130 -3.170 0.000) 12.538 7.729 ( -2.569 -6.787 0.000) 7.257 7.729 ( 2.569 -6.787 0.000) 7.257 7.948 ( -5.852 2.559 0.000) 6.387 7.948 ( 5.852 2.559 0.000) 6.387 8.291 ( -8.287 2.875 0.000) 8.771 8.291 ( 8.287 2.875 0.000) 8.771 8.702 ( -4.298 -1.805 0.000) 4.662 8.702 ( 4.298 -1.805 0.000) 4.662 8.855 ( -0.074 -3.879 0.000) 3.880 8.855 ( 0.074 -3.879 0.000) 3.880 8.934 ( -6.982 -3.266 0.000) 7.708 8.934 ( 6.982 -3.266 0.000) 7.708 9.199 ( -1.632 5.154 0.000) 5.406 9.199 ( 1.632 5.154 0.000) 5.406 9.412 ( -0.531 -1.513 0.000) 1.604 9.412 ( 0.531 -1.513 0.000) 1.604 10.348 ( -17.372 6.663 0.000) 18.606 10.348 ( 17.372 6.663 0.000) 18.606 11.135 ( -1.125 -14.193 0.000) 14.237 11.135 ( 1.125 -14.193 0.000) 14.237 11.584 ( -2.810 1.192 0.000) 3.052 11.584 ( 2.810 1.192 0.000) 3.052 11.776 ( -2.835 -0.301 0.000) 2.851 11.776 ( 2.835 -0.301 0.000) 2.851 11.994 ( -0.687 4.663 0.000) 4.713 11.994 ( 0.687 4.663 0.000) 4.713 12.781 ( -10.147 -3.565 0.000) 10.755 12.781 ( 10.147 -3.565 0.000) 10.755 13.974 ( -5.376 8.308 0.000) 9.896 13.974 ( 5.376 8.308 0.000) 9.896 14.765 ( -5.332 0.477 0.000) 5.354 14.765 ( 5.332 0.477 0.000) 5.354 15.668 ( -4.513 -0.890 0.000) 4.600 15.668 ( 4.513 -0.890 0.000) 4.600 15.788 ( -1.161 -1.919 0.000) 2.243 15.788 ( 1.161 -1.919 0.000) 2.243 15.962 ( -2.151 3.812 0.000) 4.377 15.962 ( 2.151 3.812 0.000) 4.377 16.437 ( -5.964 -2.754 0.000) 6.569 16.437 ( 5.964 -2.754 0.000) 6.569 23.714 ( -0.076 0.846 0.000) 0.850 23.714 ( 0.076 0.846 0.000) 0.850 23.832 ( -3.376 -0.716 0.000) 3.452 23.832 ( 3.376 -0.716 0.000) 3.452 24.670 ( -2.359 -4.247 0.000) 4.859 24.670 ( 2.359 -4.247 0.000) 4.859 25.038 ( -4.396 -7.564 0.000) 8.749 25.038 ( 4.396 -7.564 0.000) 8.749 25.914 ( -4.308 12.522 0.000) 13.243 25.914 ( 4.308 12.522 0.000) 13.243 26.933 ( -3.072 6.467 0.000) 7.160 26.933 ( 3.072 6.467 0.000) 7.160 27.275 ( -1.095 -2.257 0.000) 2.509 27.275 ( 1.095 -2.257 0.000) 2.509 27.522 ( -2.137 -2.295 0.000) 3.136 27.522 ( 2.137 -2.295 0.000) 3.136 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 0.000 38.644 0.000) 38.644 1.923 ( 0.000 45.396 0.000) 45.396 2.978 ( 0.000 64.463 0.000) 64.463 3.015 ( 0.000 20.481 0.000) 20.481 3.371 ( 0.000 7.825 0.000) 7.825 3.422 ( 0.000 -8.582 0.000) 8.582 3.636 ( 0.000 13.029 0.000) 13.029 3.790 ( 0.000 -21.341 0.000) 21.341 4.458 ( 0.000 1.616 0.000) 1.616 4.553 ( 0.000 -31.195 0.000) 31.195 5.134 ( 0.000 -16.527 0.000) 16.527 5.241 ( 0.000 12.924 0.000) 12.924 5.474 ( 0.000 -13.966 0.000) 13.966 5.558 ( 0.000 -7.611 0.000) 7.611 5.628 ( 0.000 23.575 0.000) 23.575 5.715 ( 0.000 13.103 0.000) 13.103 5.930 ( 0.000 -13.926 0.000) 13.926 6.038 ( 0.000 0.612 0.000) 0.612 6.237 ( 0.000 13.820 0.000) 13.820 6.268 ( 0.000 14.669 0.000) 14.669 6.340 ( 0.000 12.111 0.000) 12.111 6.524 ( 0.000 -24.497 0.000) 24.497 6.612 ( 0.000 0.817 0.000) 0.817 7.000 ( 0.000 -7.038 0.000) 7.038 7.379 ( 0.000 7.613 0.000) 7.613 7.473 ( 0.000 -6.260 0.000) 6.260 7.552 ( 0.000 -1.687 0.000) 1.687 7.566 ( 0.000 -5.679 0.000) 5.679 7.796 ( 0.000 5.743 0.000) 5.743 7.954 ( 0.000 0.937 0.000) 0.937 7.983 ( 0.000 0.245 0.000) 0.245 8.059 ( 0.000 12.035 0.000) 12.035 8.202 ( 0.000 -5.943 0.000) 5.943 8.299 ( 0.000 -7.782 0.000) 7.782 8.494 ( 0.000 -15.331 0.000) 15.331 8.784 ( 0.000 -8.111 0.000) 8.111 8.818 ( 0.000 0.130 0.000) 0.130 8.903 ( 0.000 2.536 0.000) 2.536 8.968 ( 0.000 -3.405 0.000) 3.405 8.990 ( 0.000 -4.315 0.000) 4.315 9.030 ( 0.000 5.613 0.000) 5.613 9.062 ( 0.000 8.895 0.000) 8.895 9.346 ( 0.000 -4.526 0.000) 4.526 9.397 ( 0.000 2.208 0.000) 2.208 9.985 ( 0.000 9.931 0.000) 9.931 10.727 ( 0.000 -1.082 0.000) 1.082 10.733 ( 0.000 -16.594 0.000) 16.594 10.915 ( 0.000 -8.970 0.000) 8.970 11.420 ( 0.000 4.008 0.000) 4.008 11.678 ( 0.000 -3.367 0.000) 3.367 11.783 ( 0.000 3.056 0.000) 3.056 11.872 ( 0.000 -0.693 0.000) 0.693 12.003 ( 0.000 2.660 0.000) 2.660 12.231 ( 0.000 11.360 0.000) 11.360 12.353 ( 0.000 -5.651 0.000) 5.651 12.901 ( 0.000 -7.105 0.000) 7.105 13.992 ( 0.000 8.114 0.000) 8.114 14.619 ( 0.000 -2.804 0.000) 2.804 14.716 ( 0.000 3.636 0.000) 3.636 14.926 ( 0.000 -1.475 0.000) 1.475 15.527 ( 0.000 3.148 0.000) 3.148 15.741 ( 0.000 -3.876 0.000) 3.876 15.746 ( 0.000 -0.092 0.000) 0.092 15.821 ( 0.000 -1.136 0.000) 1.136 15.955 ( 0.000 6.086 0.000) 6.086 16.068 ( 0.000 2.394 0.000) 2.394 16.191 ( 0.000 -1.924 0.000) 1.924 16.474 ( 0.000 -6.874 0.000) 6.874 23.698 ( 0.000 0.514 0.000) 0.514 23.721 ( 0.000 -0.342 0.000) 0.342 23.747 ( 0.000 2.534 0.000) 2.534 23.904 ( 0.000 -1.408 0.000) 1.408 24.601 ( 0.000 -1.702 0.000) 1.702 24.640 ( 0.000 -3.427 0.000) 3.427 24.650 ( 0.000 -4.333 0.000) 4.333 24.901 ( 0.000 -11.184 0.000) 11.184 26.186 ( 0.000 19.332 0.000) 19.332 26.350 ( 0.000 15.652 0.000) 15.652 26.949 ( 0.000 0.823 0.000) 0.823 27.142 ( 0.000 -6.302 0.000) 6.302 27.236 ( 0.000 -2.752 0.000) 2.752 27.321 ( 0.000 0.762 0.000) 0.762 27.392 ( 0.000 -4.134 0.000) 4.134 27.482 ( 0.000 -4.039 0.000) 4.039 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 6.245 34.456 0.000) 35.017 2.146 ( 18.226 39.657 0.000) 43.645 2.699 ( -28.870 12.125 0.000) 31.313 3.135 ( 6.485 2.982 0.000) 7.138 3.301 ( -14.608 24.054 0.000) 28.142 3.347 ( 16.304 49.820 0.000) 52.420 3.663 ( -9.923 -19.129 0.000) 21.550 3.909 ( 15.816 3.927 0.000) 16.296 4.589 ( 3.366 -29.026 0.000) 29.221 4.601 ( 8.253 -8.078 0.000) 11.548 5.067 ( -8.278 10.156 0.000) 13.102 5.191 ( -1.922 5.986 0.000) 6.287 5.408 ( -10.165 6.043 0.000) 11.826 5.426 ( -3.280 -15.040 0.000) 15.394 5.702 ( -1.344 12.661 0.000) 12.732 5.719 ( 5.907 1.099 0.000) 6.008 5.950 ( -4.250 5.065 0.000) 6.612 6.025 ( -2.355 -3.321 0.000) 4.072 6.065 ( 0.984 7.986 0.000) 8.046 6.323 ( 1.120 8.477 0.000) 8.551 6.367 ( 6.091 -1.569 0.000) 6.290 6.600 ( -1.686 -2.412 0.000) 2.943 6.867 ( 18.665 -16.645 0.000) 25.008 6.992 ( 0.158 -5.883 0.000) 5.886 7.356 ( -9.933 -1.128 0.000) 9.997 7.413 ( 2.433 9.713 0.000) 10.013 7.512 ( -0.643 -6.622 0.000) 6.653 7.568 ( 0.869 -5.385 0.000) 5.454 7.710 ( -5.025 8.476 0.000) 9.854 7.816 ( -11.852 -3.797 0.000) 12.446 7.966 ( 0.326 4.231 0.000) 4.243 8.103 ( -5.448 -2.099 0.000) 5.838 8.176 ( 5.778 2.491 0.000) 6.292 8.409 ( -2.203 -9.632 0.000) 9.881 8.432 ( 4.333 -9.379 0.000) 10.331 8.784 ( -2.045 -6.314 0.000) 6.637 8.805 ( -7.067 -0.821 0.000) 7.115 8.817 ( -4.565 2.866 0.000) 5.390 8.856 ( 2.543 -4.654 0.000) 5.304 8.904 ( 0.052 1.603 0.000) 1.604 9.191 ( 6.285 3.099 0.000) 7.007 9.238 ( 6.627 1.906 0.000) 6.896 9.371 ( 1.388 -3.006 0.000) 3.311 9.387 ( -1.055 0.686 0.000) 1.258 10.144 ( 13.023 8.374 0.000) 15.483 10.677 ( -5.173 0.179 0.000) 5.176 10.775 ( 3.294 -14.751 0.000) 15.115 10.906 ( -1.348 -10.015 0.000) 10.106 11.467 ( 3.946 1.938 0.000) 4.397 11.698 ( 1.674 -3.212 0.000) 3.623 11.704 ( -5.490 1.291 0.000) 5.639 11.825 ( -3.416 -1.451 0.000) 3.712 12.061 ( 3.903 5.185 0.000) 6.490 12.205 ( -2.111 10.864 0.000) 11.067 12.464 ( 8.562 -5.520 0.000) 10.187 12.842 ( -5.220 -6.982 0.000) 8.717 14.034 ( 4.018 9.214 0.000) 10.052 14.496 ( -15.244 9.522 0.000) 17.973 14.654 ( 3.111 -2.728 0.000) 4.138 14.871 ( -4.634 -1.906 0.000) 5.011 15.568 ( 3.385 1.672 0.000) 3.776 15.744 ( -0.541 -0.260 0.000) 0.601 15.746 ( 0.256 -3.100 0.000) 3.111 15.768 ( -3.469 -0.586 0.000) 3.518 15.992 ( 2.406 4.911 0.000) 5.468 16.068 ( -0.502 2.648 0.000) 2.695 16.247 ( 4.439 -2.922 0.000) 5.315 16.441 ( -2.837 -6.284 0.000) 6.895 23.716 ( 1.271 0.655 0.000) 1.430 23.746 ( -0.122 2.213 0.000) 2.216 23.750 ( 2.339 -0.558 0.000) 2.405 23.878 ( -2.157 -1.234 0.000) 2.485 24.583 ( -0.022 -1.443 0.000) 1.443 24.627 ( -1.088 -2.965 0.000) 3.158 24.738 ( 5.366 -6.815 0.000) 8.674 24.892 ( -1.043 -10.653 0.000) 10.704 26.203 ( 1.579 18.892 0.000) 18.958 26.320 ( -2.473 16.345 0.000) 16.531 26.965 ( 1.523 0.833 0.000) 1.736 27.114 ( -3.217 -4.759 0.000) 5.745 27.233 ( -0.282 -2.466 0.000) 2.482 27.246 ( -3.193 2.475 0.000) 4.039 27.407 ( 1.348 -4.225 0.000) 4.435 27.486 ( -0.724 -4.493 0.000) 4.551 ======================= Grid point 12 (9/72) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -23.281 20.397 0.000) 30.952 2.054 ( 23.281 20.397 0.000) 30.952 2.708 ( -26.908 28.504 0.000) 39.198 2.708 ( 26.908 28.504 0.000) 39.198 3.359 ( -12.347 -6.285 0.000) 13.854 3.359 ( 12.347 -6.285 0.000) 13.854 3.936 ( -16.682 27.013 0.000) 31.749 3.936 ( 16.682 27.013 0.000) 31.749 4.644 ( -1.800 -17.238 0.000) 17.332 4.644 ( 1.800 -17.238 0.000) 17.332 5.025 ( -2.881 12.135 0.000) 12.472 5.025 ( 2.881 12.135 0.000) 12.472 5.373 ( -0.111 -13.493 0.000) 13.494 5.373 ( 0.111 -13.493 0.000) 13.494 5.714 ( -3.010 13.704 0.000) 14.031 5.714 ( 3.010 13.704 0.000) 14.031 5.919 ( -1.641 4.981 0.000) 5.244 5.919 ( 1.641 4.981 0.000) 5.244 6.256 ( -7.184 1.953 0.000) 7.445 6.256 ( 7.184 1.953 0.000) 7.445 6.511 ( -5.961 -6.573 0.000) 8.874 6.511 ( 5.961 -6.573 0.000) 8.874 7.051 ( -4.304 -5.669 0.000) 7.118 7.051 ( 4.304 -5.669 0.000) 7.118 7.362 ( -11.072 -6.196 0.000) 12.688 7.362 ( 11.072 -6.196 0.000) 12.688 7.556 ( -5.719 -3.997 0.000) 6.977 7.556 ( 5.719 -3.997 0.000) 6.977 7.604 ( -3.620 4.412 0.000) 5.707 7.604 ( 3.620 4.412 0.000) 5.707 8.002 ( -3.081 2.874 0.000) 4.213 8.002 ( 3.081 2.874 0.000) 4.213 8.294 ( -5.076 -2.753 0.000) 5.774 8.294 ( 5.076 -2.753 0.000) 5.774 8.611 ( -8.418 -7.496 0.000) 11.272 8.611 ( 8.418 -7.496 0.000) 11.272 8.775 ( -0.029 -1.467 0.000) 1.467 8.775 ( 0.029 -1.467 0.000) 1.467 8.898 ( -0.899 -1.196 0.000) 1.496 8.898 ( 0.899 -1.196 0.000) 1.496 9.292 ( -2.242 3.220 0.000) 3.924 9.292 ( 2.242 3.220 0.000) 3.924 9.376 ( -0.690 -1.493 0.000) 1.645 9.376 ( 0.690 -1.493 0.000) 1.645 10.467 ( -13.387 4.058 0.000) 13.989 10.467 ( 13.387 4.058 0.000) 13.989 10.852 ( -3.165 -11.761 0.000) 12.179 10.852 ( 3.165 -11.761 0.000) 12.179 11.577 ( -5.544 0.222 0.000) 5.548 11.577 ( 5.544 0.222 0.000) 5.548 11.750 ( -2.953 -2.559 0.000) 3.907 11.750 ( 2.953 -2.559 0.000) 3.907 12.144 ( -3.304 8.646 0.000) 9.256 12.144 ( 3.304 8.646 0.000) 9.256 12.675 ( -9.220 -6.234 0.000) 11.130 12.675 ( 9.220 -6.234 0.000) 11.130 14.191 ( -10.502 11.445 0.000) 15.533 14.191 ( 10.502 11.445 0.000) 15.533 14.752 ( -5.331 -2.432 0.000) 5.860 14.752 ( 5.331 -2.432 0.000) 5.860 15.662 ( -4.641 0.361 0.000) 4.655 15.662 ( 4.641 0.361 0.000) 4.655 15.749 ( -0.061 -1.800 0.000) 1.801 15.749 ( 0.061 -1.800 0.000) 1.801 16.041 ( -1.795 3.796 0.000) 4.199 16.041 ( 1.795 3.796 0.000) 4.199 16.355 ( -4.684 -4.756 0.000) 6.675 16.355 ( 4.684 -4.756 0.000) 6.675 23.738 ( -0.599 1.378 0.000) 1.502 23.738 ( 0.599 1.378 0.000) 1.502 23.815 ( -3.214 -0.836 0.000) 3.321 23.815 ( 3.214 -0.836 0.000) 3.321 24.599 ( -1.213 -2.016 0.000) 2.352 24.599 ( 1.213 -2.016 0.000) 2.352 24.843 ( -3.535 -9.262 0.000) 9.913 24.843 ( 3.535 -9.262 0.000) 9.913 26.255 ( -2.937 17.732 0.000) 17.973 26.255 ( 2.937 17.732 0.000) 17.973 27.022 ( -3.686 0.102 0.000) 3.688 27.022 ( 3.686 0.102 0.000) 3.688 27.225 ( -0.275 -1.149 0.000) 1.182 27.225 ( 0.275 -1.149 0.000) 1.182 27.449 ( -2.151 -4.409 0.000) 4.905 27.449 ( 2.151 -4.409 0.000) 4.905 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 0.000 36.113 0.000) 36.113 2.866 ( 0.000 41.799 0.000) 41.799 3.167 ( 0.000 1.954 0.000) 1.954 3.208 ( 0.000 -31.227 0.000) 31.227 3.283 ( 0.000 -3.401 0.000) 3.401 3.793 ( 0.000 -38.935 0.000) 38.935 3.897 ( 0.000 31.961 0.000) 31.961 3.973 ( 0.000 17.726 0.000) 17.726 4.193 ( 0.000 29.592 0.000) 29.592 4.434 ( 0.000 13.297 0.000) 13.297 4.571 ( 0.000 -30.433 0.000) 30.433 5.248 ( 0.000 -0.582 0.000) 0.582 5.333 ( 0.000 -35.759 0.000) 35.759 5.371 ( 0.000 -13.663 0.000) 13.663 5.632 ( 0.000 18.300 0.000) 18.300 5.940 ( 0.000 7.403 0.000) 7.403 6.023 ( 0.000 -18.982 0.000) 18.982 6.026 ( 0.000 -0.768 0.000) 0.768 6.219 ( 0.000 22.196 0.000) 22.196 6.514 ( 0.000 -2.900 0.000) 2.900 6.588 ( 0.000 11.033 0.000) 11.033 6.598 ( 0.000 9.071 0.000) 9.071 6.616 ( 0.000 8.713 0.000) 8.713 6.833 ( 0.000 -8.811 0.000) 8.811 7.351 ( 0.000 -3.353 0.000) 3.353 7.410 ( 0.000 -7.630 0.000) 7.630 7.577 ( 0.000 9.444 0.000) 9.444 7.605 ( 0.000 4.822 0.000) 4.822 7.894 ( 0.000 3.934 0.000) 3.934 7.912 ( 0.000 -1.947 0.000) 1.947 7.961 ( 0.000 -2.192 0.000) 2.192 8.080 ( 0.000 -10.127 0.000) 10.127 8.137 ( 0.000 -10.063 0.000) 10.063 8.149 ( 0.000 -5.181 0.000) 5.181 8.331 ( 0.000 12.577 0.000) 12.577 8.581 ( 0.000 -10.831 0.000) 10.831 8.832 ( 0.000 1.451 0.000) 1.451 8.892 ( 0.000 -4.169 0.000) 4.169 8.908 ( 0.000 -0.218 0.000) 0.218 8.918 ( 0.000 -1.287 0.000) 1.287 9.148 ( 0.000 5.254 0.000) 5.254 9.251 ( 0.000 -4.516 0.000) 4.516 9.282 ( 0.000 8.870 0.000) 8.870 9.401 ( 0.000 -2.327 0.000) 2.327 10.179 ( 0.000 9.275 0.000) 9.275 10.413 ( 0.000 -13.075 0.000) 13.075 10.718 ( 0.000 0.578 0.000) 0.578 10.769 ( 0.000 -4.517 0.000) 4.517 11.508 ( 0.000 4.155 0.000) 4.155 11.596 ( 0.000 -4.119 0.000) 4.119 11.825 ( 0.000 1.384 0.000) 1.384 11.852 ( 0.000 -1.173 0.000) 1.173 12.088 ( 0.000 5.391 0.000) 5.391 12.220 ( 0.000 -6.578 0.000) 6.578 12.481 ( 0.000 11.754 0.000) 11.754 12.716 ( 0.000 -10.069 0.000) 10.069 14.229 ( 0.000 13.009 0.000) 13.009 14.485 ( 0.000 -9.803 0.000) 9.803 14.799 ( 0.000 3.986 0.000) 3.986 14.877 ( 0.000 -3.109 0.000) 3.109 15.597 ( 0.000 3.248 0.000) 3.248 15.665 ( 0.000 -3.282 0.000) 3.282 15.751 ( 0.000 0.947 0.000) 0.947 15.785 ( 0.000 -1.976 0.000) 1.976 16.112 ( 0.000 1.805 0.000) 1.805 16.117 ( 0.000 8.664 0.000) 8.664 16.150 ( 0.000 -1.852 0.000) 1.852 16.306 ( 0.000 -8.709 0.000) 8.709 23.708 ( 0.000 0.389 0.000) 0.389 23.715 ( 0.000 -0.269 0.000) 0.269 23.807 ( 0.000 2.973 0.000) 2.973 23.865 ( 0.000 -2.300 0.000) 2.300 24.573 ( 0.000 -0.619 0.000) 0.619 24.584 ( 0.000 -1.759 0.000) 1.759 24.614 ( 0.000 1.274 0.000) 1.274 24.702 ( 0.000 -6.983 0.000) 6.983 26.573 ( 0.000 16.350 0.000) 16.350 26.681 ( 0.000 14.790 0.000) 14.790 26.856 ( 0.000 -9.631 0.000) 9.631 26.959 ( 0.000 -10.990 0.000) 10.990 27.230 ( 0.000 2.236 0.000) 2.236 27.302 ( 0.000 -4.091 0.000) 4.091 27.348 ( 0.000 1.817 0.000) 1.817 27.402 ( 0.000 -3.260 0.000) 3.260 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -1.228 33.817 0.000) 33.840 2.912 ( -20.232 10.135 0.000) 22.629 3.006 ( 11.299 35.361 0.000) 37.123 3.110 ( -5.151 -1.895 0.000) 5.489 3.121 ( -6.047 -29.251 0.000) 29.869 3.776 ( -15.434 23.709 0.000) 28.290 3.857 ( 6.639 -37.200 0.000) 37.788 4.219 ( 18.604 21.980 0.000) 28.796 4.254 ( -2.218 -13.409 0.000) 13.591 4.490 ( 6.923 39.179 0.000) 39.786 4.748 ( 12.332 -25.695 0.000) 28.501 5.143 ( -7.095 -12.506 0.000) 14.378 5.279 ( 1.744 6.247 0.000) 6.486 5.564 ( 14.935 -24.403 0.000) 28.610 5.834 ( 11.385 8.650 0.000) 14.298 5.888 ( -7.172 10.959 0.000) 13.097 5.995 ( -3.583 -0.447 0.000) 3.611 6.072 ( -8.537 24.507 0.000) 25.952 6.096 ( 4.341 -12.704 0.000) 13.425 6.468 ( -6.247 -10.964 0.000) 12.619 6.547 ( -0.893 13.852 0.000) 13.881 6.568 ( -2.221 12.702 0.000) 12.894 6.699 ( 6.278 -1.398 0.000) 6.432 6.822 ( -0.418 -10.539 0.000) 10.547 7.305 ( -4.133 -2.209 0.000) 4.687 7.351 ( -1.960 -6.830 0.000) 7.106 7.498 ( -7.007 -0.372 0.000) 7.017 7.540 ( -7.125 -2.129 0.000) 7.436 7.820 ( -2.769 9.966 0.000) 10.343 7.866 ( -1.853 6.384 0.000) 6.647 7.976 ( 1.305 -3.291 0.000) 3.540 8.087 ( -2.553 -3.368 0.000) 4.226 8.151 ( 3.677 -9.090 0.000) 9.805 8.237 ( 6.381 -8.140 0.000) 10.343 8.322 ( -1.671 10.339 0.000) 10.473 8.564 ( -3.564 -11.735 0.000) 12.264 8.797 ( -3.187 0.274 0.000) 3.199 8.815 ( -0.190 -1.270 0.000) 1.284 8.864 ( -3.121 1.998 0.000) 3.706 8.905 ( -1.340 -1.503 0.000) 2.013 9.251 ( 5.591 2.645 0.000) 6.185 9.308 ( 3.470 -2.777 0.000) 4.445 9.316 ( 2.164 4.521 0.000) 5.012 9.385 ( -1.189 -1.550 0.000) 1.954 10.306 ( 9.910 7.635 0.000) 12.510 10.500 ( 6.582 -10.983 0.000) 12.804 10.683 ( -3.516 1.053 0.000) 3.670 10.744 ( -2.502 -5.082 0.000) 5.665 11.532 ( 2.277 3.775 0.000) 4.408 11.617 ( 1.897 -4.067 0.000) 4.488 11.735 ( -5.878 1.873 0.000) 6.169 11.782 ( -4.791 -2.334 0.000) 5.330 12.187 ( 6.738 6.551 0.000) 9.398 12.331 ( 8.113 -6.749 0.000) 10.554 12.443 ( -3.335 11.113 0.000) 11.602 12.665 ( -4.513 -9.514 0.000) 10.531 14.280 ( 4.597 12.786 0.000) 13.587 14.527 ( 3.649 -9.346 0.000) 10.033 14.670 ( -9.938 7.083 0.000) 12.204 14.798 ( -6.238 -4.874 0.000) 7.916 15.619 ( 2.008 2.862 0.000) 3.496 15.682 ( 1.236 -2.972 0.000) 3.218 15.739 ( -1.047 0.184 0.000) 1.063 15.753 ( -2.617 -0.866 0.000) 2.756 16.123 ( 0.700 2.627 0.000) 2.719 16.125 ( 0.531 7.328 0.000) 7.348 16.182 ( 2.563 -2.988 0.000) 3.936 16.289 ( -1.446 -7.761 0.000) 7.894 23.730 ( 1.670 0.555 0.000) 1.760 23.740 ( 2.074 -0.422 0.000) 2.116 23.797 ( -0.873 2.497 0.000) 2.645 23.845 ( -1.669 -1.922 0.000) 2.545 24.574 ( 0.663 0.851 0.000) 1.079 24.610 ( -0.423 1.595 0.000) 1.650 24.624 ( 2.582 -3.852 0.000) 4.637 24.700 ( -0.354 -6.870 0.000) 6.879 26.585 ( 1.079 16.255 0.000) 16.290 26.661 ( -1.591 15.092 0.000) 15.175 26.869 ( 1.099 -9.791 0.000) 9.853 26.942 ( -1.428 -10.910 0.000) 11.003 27.236 ( 0.557 2.575 0.000) 2.635 27.309 ( -2.619 3.263 0.000) 4.185 27.313 ( 1.035 -4.305 0.000) 4.428 27.389 ( -1.350 -4.291 0.000) 4.499 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( -10.992 24.009 0.000) 26.406 2.540 ( 10.992 24.009 0.000) 26.406 3.029 ( -0.674 -20.896 0.000) 20.907 3.029 ( 0.674 -20.896 0.000) 20.907 3.373 ( -18.597 32.950 0.000) 37.836 3.373 ( 18.597 32.950 0.000) 37.836 4.073 ( -11.074 -31.625 0.000) 33.508 4.073 ( 11.074 -31.625 0.000) 33.508 4.528 ( -6.940 25.458 0.000) 26.387 4.528 ( 6.940 25.458 0.000) 26.387 4.989 ( -8.085 -18.017 0.000) 19.749 4.989 ( 8.085 -18.017 0.000) 19.749 5.528 ( -18.845 23.314 0.000) 29.978 5.528 ( 18.845 23.314 0.000) 29.978 5.862 ( -9.224 -5.427 0.000) 10.702 5.862 ( 9.224 -5.427 0.000) 10.702 6.002 ( -2.123 8.140 0.000) 8.412 6.002 ( 2.123 8.140 0.000) 8.412 6.238 ( -10.951 -9.899 0.000) 14.762 6.238 ( 10.951 -9.899 0.000) 14.762 6.546 ( -0.435 11.390 0.000) 11.398 6.546 ( 0.435 11.390 0.000) 11.398 6.812 ( -1.905 -12.966 0.000) 13.105 6.812 ( 1.905 -12.966 0.000) 13.105 7.302 ( -6.570 0.497 0.000) 6.589 7.302 ( 6.570 0.497 0.000) 6.589 7.384 ( -4.809 -7.243 0.000) 8.694 7.384 ( 4.809 -7.243 0.000) 8.694 7.824 ( -1.683 11.302 0.000) 11.427 7.824 ( 1.683 11.302 0.000) 11.427 8.023 ( -2.764 -4.693 0.000) 5.447 8.023 ( 2.764 -4.693 0.000) 5.447 8.246 ( -4.471 2.745 0.000) 5.246 8.246 ( 4.471 2.745 0.000) 5.246 8.410 ( -8.412 -10.091 0.000) 13.137 8.410 ( 8.412 -10.091 0.000) 13.137 8.797 ( -2.329 2.544 0.000) 3.449 8.797 ( 2.329 2.544 0.000) 3.449 8.857 ( -2.705 -2.661 0.000) 3.795 8.857 ( 2.705 -2.661 0.000) 3.795 9.337 ( -1.560 1.285 0.000) 2.022 9.337 ( 1.560 1.285 0.000) 2.022 9.356 ( -1.032 -0.602 0.000) 1.195 9.356 ( 1.032 -0.602 0.000) 1.195 10.539 ( -9.330 3.605 0.000) 10.002 10.539 ( 9.330 3.605 0.000) 10.002 10.650 ( -5.878 -7.186 0.000) 9.284 10.650 ( 5.878 -7.186 0.000) 9.284 11.612 ( -4.753 2.761 0.000) 5.497 11.612 ( 4.753 2.761 0.000) 5.497 11.681 ( -3.825 -3.534 0.000) 5.207 11.681 ( 3.825 -3.534 0.000) 5.207 12.336 ( -6.050 9.106 0.000) 10.932 12.336 ( 6.050 9.106 0.000) 10.932 12.521 ( -8.028 -8.104 0.000) 11.407 12.521 ( 8.028 -8.104 0.000) 11.407 14.438 ( -9.394 11.194 0.000) 14.613 14.438 ( 9.394 11.194 0.000) 14.613 14.644 ( -6.627 -7.685 0.000) 10.148 14.644 ( 6.627 -7.685 0.000) 10.148 15.681 ( -3.275 1.283 0.000) 3.518 15.681 ( 3.275 1.283 0.000) 3.518 15.712 ( -1.393 -1.621 0.000) 2.138 15.712 ( 1.393 -1.621 0.000) 2.138 16.132 ( -0.024 4.825 0.000) 4.825 16.132 ( 0.024 4.825 0.000) 4.825 16.243 ( -2.562 -5.468 0.000) 6.038 16.243 ( 2.562 -5.468 0.000) 6.038 23.769 ( -1.625 1.404 0.000) 2.147 23.769 ( 1.625 1.404 0.000) 2.147 23.796 ( -2.609 -1.074 0.000) 2.822 23.796 ( 2.609 -1.074 0.000) 2.822 24.595 ( -0.909 1.757 0.000) 1.978 24.595 ( 0.909 1.757 0.000) 1.978 24.677 ( -1.817 -5.970 0.000) 6.240 24.677 ( 1.817 -5.970 0.000) 6.240 26.619 ( -1.920 15.780 0.000) 15.897 26.619 ( 1.920 15.780 0.000) 15.897 26.903 ( -1.821 -10.324 0.000) 10.483 26.903 ( 1.821 -10.324 0.000) 10.483 27.259 ( -1.630 3.485 0.000) 3.847 27.259 ( 1.630 3.485 0.000) 3.847 27.348 ( -1.954 -4.710 0.000) 5.099 27.348 ( 1.954 -4.710 0.000) 5.099 ======================= Grid point 35 (13/72) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 0.000 45.147) 45.147 0.908 ( 0.000 0.000 45.635) 45.635 1.582 ( 0.000 0.000 79.075) 79.075 2.245 ( 0.000 0.000 1.405) 1.405 3.474 ( 0.000 0.000 8.279) 8.279 3.621 ( 0.000 0.000 11.142) 11.142 3.749 ( 0.000 0.000 -30.800) 30.800 3.807 ( 0.000 0.000 -3.774) 3.774 4.032 ( 0.000 0.000 -1.406) 1.406 5.018 ( 0.000 0.000 20.068) 20.068 5.030 ( 0.000 0.000 -12.317) 12.317 5.092 ( 0.000 0.000 -19.178) 19.178 5.277 ( 0.000 0.000 5.201) 5.201 5.359 ( 0.000 0.000 -10.838) 10.838 5.518 ( 0.000 0.000 -1.672) 1.672 5.854 ( 0.000 0.000 -2.812) 2.812 5.893 ( 0.000 0.000 -1.669) 1.669 5.967 ( 0.000 0.000 -2.736) 2.736 6.116 ( 0.000 0.000 -2.921) 2.921 6.131 ( 0.000 0.000 7.915) 7.915 6.339 ( 0.000 0.000 -12.882) 12.882 6.366 ( 0.000 0.000 8.295) 8.295 7.051 ( 0.000 0.000 3.509) 3.509 7.211 ( 0.000 0.000 3.992) 3.992 7.327 ( 0.000 0.000 -5.516) 5.516 7.410 ( 0.000 0.000 -14.287) 14.287 7.419 ( 0.000 0.000 -3.340) 3.340 7.556 ( 0.000 0.000 -14.239) 14.239 7.652 ( 0.000 0.000 5.279) 5.279 7.842 ( 0.000 0.000 1.478) 1.478 7.891 ( 0.000 0.000 2.398) 2.398 7.975 ( 0.000 0.000 -1.726) 1.726 8.128 ( 0.000 0.000 5.249) 5.249 8.647 ( 0.000 0.000 -3.576) 3.576 8.729 ( 0.000 0.000 -9.042) 9.042 8.801 ( 0.000 0.000 -3.771) 3.771 8.874 ( 0.000 0.000 1.646) 1.646 8.910 ( 0.000 0.000 -7.329) 7.329 8.987 ( 0.000 0.000 8.183) 8.183 8.988 ( 0.000 0.000 -4.916) 4.916 9.031 ( 0.000 0.000 -7.745) 7.745 9.089 ( 0.000 0.000 -4.374) 4.374 9.359 ( 0.000 0.000 1.721) 1.721 9.501 ( 0.000 0.000 -0.692) 0.692 9.670 ( 0.000 0.000 10.162) 10.162 10.566 ( 0.000 0.000 -22.250) 22.250 10.716 ( 0.000 0.000 -3.320) 3.320 11.353 ( 0.000 0.000 3.738) 3.738 11.474 ( 0.000 0.000 0.167) 0.167 11.546 ( 0.000 0.000 -7.990) 7.990 11.982 ( 0.000 0.000 6.362) 6.362 12.053 ( 0.000 0.000 11.267) 11.267 12.072 ( 0.000 0.000 11.507) 11.507 12.327 ( 0.000 0.000 22.270) 22.270 12.902 ( 0.000 0.000 -8.070) 8.070 13.072 ( 0.000 0.000 2.202) 2.202 13.873 ( 0.000 0.000 2.073) 2.073 13.919 ( 0.000 0.000 1.941) 1.941 14.600 ( 0.000 0.000 -2.797) 2.797 14.628 ( 0.000 0.000 -3.590) 3.590 14.947 ( 0.000 0.000 0.253) 0.253 15.634 ( 0.000 0.000 -15.052) 15.052 15.813 ( 0.000 0.000 -4.539) 4.539 15.887 ( 0.000 0.000 -5.253) 5.253 15.971 ( 0.000 0.000 2.871) 2.871 16.264 ( 0.000 0.000 1.809) 1.809 16.622 ( 0.000 0.000 -0.917) 0.917 16.717 ( 0.000 0.000 -1.008) 1.008 23.688 ( 0.000 0.000 0.635) 0.635 23.720 ( 0.000 0.000 1.718) 1.718 23.740 ( 0.000 0.000 0.589) 0.589 23.950 ( 0.000 0.000 1.324) 1.324 24.656 ( 0.000 0.000 0.666) 0.666 24.787 ( 0.000 0.000 -1.110) 1.110 24.863 ( 0.000 0.000 2.674) 2.674 25.038 ( 0.000 0.000 1.781) 1.781 25.263 ( 0.000 0.000 0.661) 0.661 25.585 ( 0.000 0.000 -1.341) 1.341 25.889 ( 0.000 0.000 -2.785) 2.785 26.724 ( 0.000 0.000 -19.172) 19.172 27.341 ( 0.000 0.000 3.537) 3.537 27.472 ( 0.000 0.000 12.784) 12.784 27.669 ( 0.000 0.000 16.008) 16.008 29.687 ( 0.000 0.000 -1.627) 1.627 ======================= Grid point 36 (14/72) ======================= q-point: ( 0.25 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 27.966 0.000 26.073) 38.235 1.256 ( 25.981 0.000 31.692) 40.981 2.198 ( 41.975 0.000 57.375) 71.090 2.251 ( -4.752 0.000 5.646) 7.380 2.852 ( -34.770 0.000 -2.640) 34.870 3.317 ( -7.573 0.000 5.413) 9.309 3.789 ( -11.559 0.000 -8.938) 14.611 3.997 ( -8.795 0.000 3.928) 9.633 4.344 ( 22.789 0.000 6.747) 23.766 4.788 ( -5.222 0.000 -0.088) 5.223 5.073 ( -7.918 0.000 -7.778) 11.099 5.086 ( -1.811 0.000 -17.290) 17.385 5.149 ( 4.186 0.000 -0.905) 4.282 5.265 ( -6.105 0.000 -9.230) 11.066 5.398 ( -10.068 0.000 -0.654) 10.089 5.821 ( -11.409 0.000 -6.964) 13.366 5.951 ( 7.450 0.000 0.302) 7.456 6.038 ( 6.269 0.000 -7.394) 9.694 6.107 ( 5.208 0.000 3.987) 6.559 6.308 ( -3.129 0.000 -11.927) 12.331 6.415 ( 16.562 0.000 8.369) 18.556 6.742 ( 14.508 0.000 -10.374) 17.835 7.082 ( 3.074 0.000 2.076) 3.710 7.199 ( -8.630 0.000 -7.614) 11.509 7.244 ( -0.292 0.000 1.582) 1.609 7.301 ( -7.262 0.000 -15.534) 17.148 7.470 ( 5.844 0.000 0.091) 5.844 7.608 ( 3.945 0.000 -11.933) 12.568 7.654 ( -0.020 0.000 5.413) 5.413 7.825 ( -3.967 0.000 -1.994) 4.440 7.829 ( -0.824 0.000 1.003) 1.298 7.930 ( -3.803 0.000 -1.565) 4.112 8.236 ( 5.111 0.000 5.673) 7.636 8.605 ( -8.388 0.000 -3.247) 8.994 8.649 ( 0.515 0.000 -3.451) 3.490 8.752 ( -3.404 0.000 -3.409) 4.818 8.805 ( 4.395 0.000 2.358) 4.988 8.844 ( 0.801 0.000 -4.110) 4.187 8.964 ( 0.227 0.000 1.508) 1.525 9.019 ( 1.844 0.000 -5.675) 5.967 9.041 ( 0.649 0.000 -7.479) 7.508 9.337 ( -17.055 0.000 10.644) 20.104 9.380 ( 1.794 0.000 1.289) 2.209 9.481 ( -1.723 0.000 -0.427) 1.775 9.733 ( 27.653 0.000 -2.677) 27.783 10.527 ( -6.720 0.000 -10.285) 12.286 10.890 ( 11.213 0.000 -19.165) 22.204 11.371 ( 1.521 0.000 3.343) 3.673 11.442 ( -10.712 0.000 -8.522) 13.688 11.456 ( -1.456 0.000 0.827) 1.675 11.975 ( 2.014 0.000 7.918) 8.170 12.056 ( 0.258 0.000 11.209) 11.212 12.070 ( -0.220 0.000 11.385) 11.387 12.207 ( -7.529 0.000 21.452) 22.735 12.766 ( 1.805 0.000 8.873) 9.054 13.091 ( -5.291 0.000 4.886) 7.202 13.880 ( 0.561 0.000 2.055) 2.130 13.912 ( -0.576 0.000 1.962) 2.045 14.618 ( 2.746 0.000 -3.913) 4.781 14.756 ( 0.372 0.000 -11.832) 11.838 15.108 ( 13.544 0.000 -11.610) 17.839 15.563 ( -5.887 0.000 -15.583) 16.658 15.824 ( 0.952 0.000 -4.648) 4.744 15.877 ( -0.882 0.000 -5.152) 5.227 15.976 ( 0.900 0.000 4.882) 4.964 16.268 ( -13.782 0.000 13.276) 19.136 16.353 ( 0.971 0.000 3.869) 3.989 16.591 ( -3.946 0.000 0.473) 3.975 23.698 ( 0.738 0.000 0.656) 0.987 23.724 ( 0.033 0.000 1.506) 1.506 23.782 ( 2.556 0.000 0.335) 2.578 23.923 ( -2.354 0.000 1.356) 2.716 24.671 ( 2.122 0.000 -0.048) 2.123 24.800 ( -2.282 0.000 0.589) 2.357 25.061 ( 2.009 0.000 1.654) 2.603 25.211 ( -3.767 0.000 0.886) 3.870 25.631 ( 40.523 0.000 -38.093) 55.617 25.648 ( 4.733 0.000 -1.612) 5.000 25.855 ( -3.027 0.000 -2.609) 3.996 26.611 ( -9.796 0.000 -21.886) 23.978 27.362 ( 1.665 0.000 3.789) 4.139 27.450 ( -1.666 0.000 8.781) 8.938 27.780 ( 9.597 0.000 22.914) 24.842 28.795 ( -43.902 0.000 44.337) 62.395 ======================= Grid point 37 (15/72) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -26.022 0.000 17.658) 31.448 1.875 ( 26.022 0.000 17.658) 31.448 1.970 ( -38.199 0.000 4.774) 38.496 1.970 ( 38.199 0.000 4.774) 38.496 3.265 ( -45.040 0.000 38.708) 59.388 3.265 ( 45.040 0.000 38.708) 59.388 3.453 ( -15.299 0.000 -3.815) 15.768 3.453 ( 15.299 0.000 -3.815) 15.768 4.838 ( -19.652 0.000 1.601) 19.717 4.838 ( 19.652 0.000 1.601) 19.717 4.878 ( -7.506 0.000 -16.759) 18.363 4.878 ( 7.506 0.000 -16.759) 18.363 5.230 ( -3.563 0.000 -11.215) 11.768 5.230 ( 3.563 0.000 -11.215) 11.768 5.451 ( -18.518 0.000 -3.934) 18.931 5.451 ( 18.518 0.000 -3.934) 18.931 6.129 ( -4.964 0.000 4.919) 6.989 6.129 ( 4.964 0.000 4.919) 6.989 6.195 ( -6.674 0.000 -10.408) 12.364 6.195 ( 6.674 0.000 -10.408) 12.364 6.745 ( -11.702 0.000 4.944) 12.703 6.745 ( 11.702 0.000 4.944) 12.703 7.155 ( -5.075 0.000 -18.216) 18.910 7.155 ( 5.075 0.000 -18.216) 18.910 7.175 ( -4.574 0.000 0.509) 4.602 7.175 ( 4.574 0.000 0.509) 4.602 7.616 ( -4.624 0.000 4.201) 6.248 7.616 ( 4.624 0.000 4.201) 6.248 7.716 ( -5.393 0.000 -8.906) 10.411 7.716 ( 5.393 0.000 -8.906) 10.411 7.840 ( -2.747 0.000 -0.631) 2.818 7.840 ( 2.747 0.000 -0.631) 2.818 8.391 ( -9.397 0.000 5.101) 10.693 8.391 ( 9.397 0.000 5.101) 10.693 8.682 ( -2.487 0.000 -3.261) 4.101 8.682 ( 2.487 0.000 -3.261) 4.101 8.907 ( -3.097 0.000 0.368) 3.118 8.907 ( 3.097 0.000 0.368) 3.118 9.018 ( -11.157 0.000 1.791) 11.300 9.018 ( 11.157 0.000 1.791) 11.300 9.046 ( -0.433 0.000 -6.744) 6.757 9.046 ( 0.433 0.000 -6.744) 6.757 9.431 ( -2.511 0.000 0.342) 2.534 9.431 ( 2.511 0.000 0.342) 2.534 10.255 ( -17.970 0.000 -4.047) 18.420 10.255 ( 17.970 0.000 -4.047) 18.420 11.152 ( -12.893 0.000 -14.584) 19.466 11.152 ( 12.893 0.000 -14.584) 19.466 11.414 ( -2.115 0.000 2.218) 3.065 11.414 ( 2.115 0.000 2.218) 3.065 12.063 ( -0.347 0.000 11.208) 11.213 12.063 ( 0.347 0.000 11.208) 11.213 12.067 ( -5.248 0.000 13.447) 14.435 12.067 ( 5.248 0.000 13.447) 14.435 12.911 ( -8.940 0.000 8.469) 12.314 12.911 ( 8.940 0.000 8.469) 12.314 13.896 ( -0.803 0.000 2.010) 2.165 13.896 ( 0.803 0.000 2.010) 2.165 14.698 ( -3.894 0.000 -5.888) 7.060 14.698 ( 3.894 0.000 -5.888) 7.060 15.383 ( -10.191 0.000 -16.947) 19.775 15.383 ( 10.191 0.000 -16.947) 19.775 15.851 ( -1.296 0.000 -4.904) 5.073 15.851 ( 1.296 0.000 -4.904) 5.073 16.037 ( -5.390 0.000 10.005) 11.365 16.037 ( 5.390 0.000 10.005) 11.365 16.476 ( -6.043 0.000 0.482) 6.062 16.476 ( 6.043 0.000 0.482) 6.062 23.715 ( -0.725 0.000 0.864) 1.128 23.715 ( 0.725 0.000 0.864) 1.128 23.854 ( -3.524 0.000 1.248) 3.738 23.854 ( 3.524 0.000 1.248) 3.738 24.734 ( -3.222 0.000 0.246) 3.232 24.734 ( 3.222 0.000 0.246) 3.232 25.125 ( -3.572 0.000 1.314) 3.806 25.125 ( 3.572 0.000 1.314) 3.806 25.762 ( -4.975 0.000 -2.151) 5.420 25.762 ( 4.975 0.000 -2.151) 5.420 26.285 ( -20.127 0.000 -31.173) 37.106 26.285 ( 20.127 0.000 -31.173) 37.106 27.406 ( -2.106 0.000 5.303) 5.706 27.406 ( 2.106 0.000 5.303) 5.706 28.106 ( -20.549 0.000 35.715) 41.205 28.106 ( 20.549 0.000 35.715) 41.205 ======================= Grid point 40 (16/72) ======================= q-point: ( 0.00 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.000 26.200 31.589) 41.040 1.233 ( 0.000 28.759 29.511) 41.206 2.232 ( 0.000 50.037 56.215) 75.258 2.506 ( 0.000 22.266 1.968) 22.353 3.476 ( 0.000 -10.118 -16.180) 19.083 3.514 ( 0.000 1.135 8.544) 8.620 3.567 ( 0.000 -0.745 12.033) 12.056 4.004 ( 0.000 0.162 -6.596) 6.598 4.245 ( 0.000 17.349 -4.170) 17.843 4.874 ( 0.000 -13.869 -15.328) 20.672 4.959 ( 0.000 -1.664 0.517) 1.743 5.225 ( 0.000 5.204 17.409) 18.170 5.245 ( 0.000 10.278 -17.791) 20.547 5.417 ( 0.000 -4.079 -19.069) 19.501 5.559 ( 0.000 1.253 -4.513) 4.683 5.808 ( 0.000 -7.219 1.359) 7.346 5.903 ( 0.000 5.308 -1.171) 5.436 6.016 ( 0.000 -5.291 -2.261) 5.754 6.052 ( 0.000 0.403 -0.860) 0.950 6.135 ( 0.000 8.002 -2.923) 8.519 6.331 ( 0.000 -2.812 9.901) 10.293 6.481 ( 0.000 7.766 -3.550) 8.538 7.082 ( 0.000 -12.922 6.761) 14.583 7.096 ( 0.000 2.149 2.405) 3.225 7.272 ( 0.000 -5.419 -8.249) 9.870 7.448 ( 0.000 7.965 -10.076) 12.844 7.503 ( 0.000 -3.407 -9.194) 9.805 7.531 ( 0.000 4.032 -6.577) 7.715 7.706 ( 0.000 -11.103 -0.442) 11.112 7.778 ( 0.000 4.621 -0.826) 4.694 7.893 ( 0.000 0.220 -2.262) 2.273 7.933 ( 0.000 7.440 2.048) 7.717 8.317 ( 0.000 4.332 2.860) 5.191 8.590 ( 0.000 -6.130 -7.030) 9.327 8.693 ( 0.000 -9.363 5.020) 10.624 8.713 ( 0.000 2.874 -7.526) 8.056 8.847 ( 0.000 1.894 -1.120) 2.201 8.877 ( 0.000 -2.519 -8.682) 9.040 8.954 ( 0.000 -2.289 6.502) 6.893 8.957 ( 0.000 -2.277 0.116) 2.280 9.042 ( 0.000 -0.963 -3.332) 3.468 9.071 ( 0.000 -0.830 -3.344) 3.445 9.380 ( 0.000 2.181 6.208) 6.581 9.503 ( 0.000 -3.062 4.173) 5.176 9.740 ( 0.000 7.348 0.542) 7.368 10.691 ( 0.000 -2.038 -4.676) 5.101 10.716 ( 0.000 6.651 -29.026) 29.778 11.030 ( 0.000 -20.857 -2.147) 20.967 11.402 ( 0.000 4.249 5.234) 6.742 11.691 ( 0.000 3.128 5.926) 6.701 11.919 ( 0.000 -8.150 9.694) 12.665 11.968 ( 0.000 -0.870 7.129) 7.181 12.074 ( 0.000 1.462 10.765) 10.864 12.439 ( 0.000 4.244 25.716) 26.064 12.537 ( 0.000 -11.742 6.956) 13.647 13.033 ( 0.000 -3.608 2.114) 4.182 13.919 ( 0.000 0.931 1.871) 2.090 14.445 ( 0.000 20.237 -27.481) 34.128 14.624 ( 0.000 2.099 -2.810) 3.507 14.656 ( 0.000 3.067 -8.697) 9.222 15.036 ( 0.000 8.367 -3.697) 9.147 15.612 ( 0.000 -1.932 -15.134) 15.257 15.772 ( 0.000 -3.950 -6.268) 7.408 15.842 ( 0.000 -2.937 -4.146) 5.080 16.024 ( 0.000 3.514 1.383) 3.776 16.234 ( 0.000 -3.801 5.450) 6.645 16.384 ( 0.000 -13.406 14.882) 20.030 16.586 ( 0.000 -3.332 -0.539) 3.375 23.699 ( 0.000 0.885 1.053) 1.376 23.725 ( 0.000 0.728 1.649) 1.803 23.737 ( 0.000 -0.240 0.691) 0.731 23.940 ( 0.000 -0.895 1.219) 1.513 24.642 ( 0.000 -1.295 0.658) 1.453 24.728 ( 0.000 -4.512 -0.424) 4.532 24.793 ( 0.000 -5.179 2.890) 5.931 25.150 ( 0.000 -9.441 1.075) 9.502 25.769 ( 0.000 15.176 -2.403) 15.365 25.828 ( 0.000 41.252 -38.668) 56.542 26.012 ( 0.000 10.441 -3.687) 11.073 26.772 ( 0.000 3.556 -18.549) 18.887 27.352 ( 0.000 1.127 4.405) 4.547 27.446 ( 0.000 -2.323 12.662) 12.874 27.633 ( 0.000 -3.264 15.376) 15.719 28.892 ( 0.000 -44.073 40.114) 59.595 ======================= Grid point 41 (17/72) ======================= q-point: ( 0.25 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 17.215 18.799 28.163) 37.985 1.559 ( 25.089 24.642 20.017) 40.464 2.449 ( -9.592 18.034 8.974) 22.310 2.697 ( 31.292 39.390 43.360) 66.414 2.910 ( -26.401 5.898 -6.002) 27.710 3.280 ( -9.251 -0.932 11.240) 14.587 3.786 ( -6.810 -1.170 -6.375) 9.402 4.022 ( 5.586 -2.045 2.035) 6.287 4.545 ( 10.770 17.790 -0.234) 20.797 4.834 ( -4.700 -9.076 -3.946) 10.956 4.851 ( -5.074 1.336 0.481) 5.269 5.018 ( -3.814 -5.358 -2.611) 7.076 5.253 ( -0.587 7.447 -14.915) 16.681 5.354 ( -3.698 2.154 -15.075) 15.671 5.575 ( -6.211 8.234 -5.214) 11.557 5.679 ( -11.849 -3.076 -3.783) 12.813 5.877 ( 4.371 -4.143 2.337) 6.460 5.977 ( -0.298 -6.777 0.907) 6.844 6.123 ( 8.433 -1.605 -3.231) 9.172 6.271 ( 3.766 3.401 0.067) 5.075 6.543 ( 8.759 -4.873 -2.051) 10.231 6.577 ( 9.626 0.077 2.727) 10.005 7.104 ( 1.172 -1.509 1.199) 2.256 7.165 ( -2.540 -6.241 -9.919) 11.991 7.207 ( -0.600 -2.102 -0.072) 2.187 7.326 ( -5.725 5.062 -4.172) 8.707 7.467 ( -0.762 0.223 -0.742) 1.087 7.540 ( 2.968 -2.681 -8.380) 9.285 7.690 ( -2.462 -6.015 -5.865) 8.755 7.779 ( 0.408 2.498 3.780) 4.549 7.885 ( -1.369 6.249 -3.221) 7.163 7.983 ( 0.368 1.825 0.413) 1.907 8.301 ( -0.293 2.460 2.762) 3.710 8.515 ( -8.379 -6.860 -3.978) 11.537 8.588 ( 0.418 -5.079 -2.983) 5.905 8.714 ( -1.832 -2.378 -4.039) 5.032 8.800 ( -0.857 -3.169 -3.694) 4.942 8.854 ( 3.291 3.138 0.606) 4.588 8.871 ( -1.852 -3.447 -2.051) 4.418 9.060 ( 2.746 2.534 -3.922) 5.417 9.084 ( 2.534 0.210 -3.268) 4.140 9.232 ( -3.262 -3.005 10.545) 11.440 9.431 ( 2.680 -2.202 1.683) 3.855 9.469 ( -1.334 0.575 3.706) 3.980 9.869 ( 16.539 9.015 -7.046) 20.111 10.570 ( -8.158 2.645 -11.492) 14.340 10.824 ( 5.306 -5.205 -18.212) 19.671 11.016 ( -1.989 -18.965 -4.923) 19.694 11.472 ( 4.860 6.748 3.183) 8.904 11.684 ( -1.953 5.232 4.483) 7.162 11.900 ( -0.220 -5.289 9.943) 11.264 11.958 ( -0.607 -4.757 8.593) 9.840 12.095 ( 2.078 2.363 10.693) 11.146 12.328 ( -7.770 5.580 22.066) 24.050 12.639 ( 7.991 -7.558 7.012) 13.044 12.998 ( -4.161 -5.585 3.808) 7.937 13.929 ( 0.997 2.305 1.728) 3.048 14.163 ( -12.738 16.526 -5.820) 21.662 14.632 ( 2.586 0.906 -3.583) 4.510 14.768 ( -0.199 0.897 -11.130) 11.168 15.183 ( 10.714 6.218 -13.352) 18.213 15.555 ( -4.804 -0.703 -15.524) 16.265 15.775 ( 0.338 -4.108 -5.330) 6.738 15.825 ( -1.398 -3.708 -4.125) 5.720 16.027 ( 0.733 3.312 3.654) 4.986 16.197 ( -6.990 -4.018 13.352) 15.597 16.331 ( 3.443 -1.666 2.509) 4.575 16.551 ( -3.322 -3.390 0.202) 4.751 23.710 ( 0.737 1.023 0.821) 1.505 23.729 ( 0.136 0.551 1.330) 1.446 23.773 ( 2.691 -0.587 0.879) 2.891 23.914 ( -2.299 -0.826 1.285) 2.761 24.636 ( 1.102 -2.293 0.771) 2.658 24.733 ( -1.743 -4.654 1.318) 5.142 24.917 ( 7.617 -8.753 0.866) 11.636 25.124 ( -2.292 -8.326 1.103) 8.706 25.799 ( 2.614 13.689 -2.973) 14.250 25.926 ( 0.307 15.002 -13.145) 19.949 26.108 ( 13.363 21.818 -28.205) 38.081 26.680 ( -7.791 5.253 -20.652) 22.689 27.363 ( 0.990 0.109 4.820) 4.922 27.430 ( -1.312 -1.669 8.979) 9.226 27.733 ( 8.627 -4.225 21.433) 23.488 28.492 ( -25.360 -21.920 42.452) 54.091 ======================= Grid point 42 (18/72) ======================= q-point: (-0.50 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -27.034 8.779 17.412) 33.333 1.924 ( 27.034 8.779 17.412) 33.333 2.235 ( -30.116 19.323 6.137) 36.304 2.235 ( 30.116 19.323 6.137) 36.304 3.325 ( -8.452 6.574 12.799) 16.687 3.325 ( 8.452 6.574 12.799) 16.687 3.711 ( -21.539 18.647 16.899) 33.124 3.711 ( 21.539 18.647 16.899) 33.124 4.635 ( -8.671 -4.400 -7.011) 11.987 4.635 ( 8.671 -4.400 -7.011) 11.987 5.142 ( -5.498 -11.907 -6.888) 14.814 5.142 ( 5.498 -11.907 -6.888) 14.814 5.164 ( -13.944 12.810 -11.020) 21.908 5.164 ( 13.944 12.810 -11.020) 21.908 5.461 ( -5.844 5.948 -7.211) 11.024 5.461 ( 5.844 5.948 -7.211) 11.024 5.988 ( -1.909 -7.330 2.337) 7.927 5.988 ( 1.909 -7.330 2.337) 7.927 6.262 ( -3.701 1.221 -1.256) 4.094 6.262 ( 3.701 1.221 -1.256) 4.094 6.685 ( -2.501 -6.672 0.220) 7.129 6.685 ( 2.501 -6.672 0.220) 7.129 7.083 ( -3.113 -0.420 -2.998) 4.342 7.083 ( 3.113 -0.420 -2.998) 4.342 7.235 ( -5.079 2.232 -7.328) 9.191 7.235 ( 5.079 2.232 -7.328) 9.191 7.586 ( -5.850 -3.872 -3.931) 8.041 7.586 ( 5.850 -3.872 -3.931) 8.041 7.673 ( -7.633 -1.549 0.544) 7.807 7.673 ( 7.633 -1.549 0.544) 7.807 7.916 ( -3.865 4.365 -1.010) 5.917 7.916 ( 3.865 4.365 -1.010) 5.917 8.365 ( -5.361 -2.412 2.005) 6.211 8.365 ( 5.361 -2.412 2.005) 6.211 8.640 ( -3.540 -3.867 -4.862) 7.150 8.640 ( 3.540 -3.867 -4.862) 7.150 8.822 ( -1.994 -5.039 -3.429) 6.413 8.822 ( 1.994 -5.039 -3.429) 6.413 8.993 ( -7.273 -0.214 3.801) 8.209 8.993 ( 7.273 -0.214 3.801) 8.209 9.147 ( -2.367 5.099 -4.611) 7.271 9.147 ( 2.367 5.099 -4.611) 7.271 9.450 ( -0.981 0.175 3.229) 3.379 9.450 ( 0.981 0.175 3.229) 3.379 10.292 ( -16.997 3.071 -8.469) 19.237 10.292 ( 16.997 3.071 -8.469) 19.237 10.937 ( -4.666 -12.989 -11.152) 17.744 10.937 ( 4.666 -12.989 -11.152) 17.744 11.589 ( -5.418 8.963 2.428) 10.751 11.589 ( 5.418 8.963 2.428) 10.751 11.931 ( -1.866 -6.068 10.836) 12.559 11.931 ( 1.866 -6.068 10.836) 12.559 12.175 ( -5.224 4.620 14.256) 15.870 12.175 ( 5.224 4.620 14.256) 15.870 12.841 ( -9.068 -5.664 5.960) 12.240 12.841 ( 9.068 -5.664 5.960) 12.240 13.981 ( -4.346 7.360 0.718) 8.578 13.981 ( 4.346 7.360 0.718) 8.578 14.708 ( -3.776 0.664 -5.684) 6.856 14.708 ( 3.776 0.664 -5.684) 6.856 15.406 ( -8.493 1.928 -16.305) 18.486 15.406 ( 8.493 1.928 -16.305) 18.486 15.792 ( -1.249 -4.303 -4.194) 6.138 15.792 ( 1.249 -4.303 -4.194) 6.138 16.072 ( -3.544 2.337 7.391) 8.523 16.072 ( 3.544 2.337 7.391) 8.523 16.448 ( -5.538 -2.544 0.657) 6.129 16.448 ( 5.538 -2.544 0.657) 6.129 23.725 ( -0.522 0.851 0.888) 1.336 23.725 ( 0.522 0.851 0.888) 1.336 23.846 ( -3.483 -0.671 1.297) 3.777 23.846 ( 3.483 -0.671 1.297) 3.777 24.681 ( -2.538 -3.660 1.123) 4.594 24.681 ( 2.538 -3.660 1.123) 4.594 25.049 ( -4.430 -7.593 1.098) 8.859 25.049 ( 4.430 -7.593 1.098) 8.859 25.872 ( -3.495 11.433 -4.232) 12.682 25.872 ( 3.495 11.433 -4.232) 12.682 26.440 ( -13.489 10.998 -27.523) 32.564 26.440 ( 13.489 10.998 -27.523) 32.564 27.394 ( -1.702 -0.955 6.032) 6.340 27.394 ( 1.702 -0.955 6.032) 6.340 28.013 ( -16.680 -8.026 32.341) 37.263 28.013 ( 16.680 -8.026 32.341) 37.263 ======================= Grid point 45 (19/72) ======================= q-point: ( 0.00 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.000 33.551 18.381) 38.256 1.978 ( 0.000 38.842 9.840) 40.069 3.029 ( 0.000 20.442 1.255) 20.481 3.264 ( 0.000 8.939 -0.387) 8.947 3.467 ( 0.000 43.321 29.246) 52.269 3.497 ( 0.000 6.101 12.333) 13.759 3.740 ( 0.000 13.299 8.868) 15.984 3.808 ( 0.000 -18.609 1.594) 18.677 4.403 ( 0.000 -29.013 -12.106) 31.437 4.512 ( 0.000 6.045 5.765) 8.353 5.006 ( 0.000 -3.347 -12.305) 12.752 5.186 ( 0.000 -3.125 -18.277) 18.542 5.357 ( 0.000 -8.033 8.955) 12.030 5.459 ( 0.000 7.979 -21.616) 23.042 5.487 ( 0.000 -7.686 -6.243) 9.902 5.785 ( 0.000 15.862 5.094) 16.660 5.948 ( 0.000 0.273 -5.523) 5.529 6.018 ( 0.000 1.723 0.303) 1.750 6.235 ( 0.000 -0.031 3.681) 3.681 6.293 ( 0.000 13.814 2.826) 14.100 6.362 ( 0.000 12.599 2.573) 12.859 6.595 ( 0.000 0.238 4.340) 4.346 6.688 ( 0.000 -18.581 8.006) 20.233 7.024 ( 0.000 -6.936 2.126) 7.255 7.311 ( 0.000 6.410 -6.856) 9.386 7.430 ( 0.000 -5.407 -4.566) 7.077 7.529 ( 0.000 -3.481 -3.859) 5.197 7.539 ( 0.000 -2.530 -1.790) 3.099 7.601 ( 0.000 5.333 -14.141) 15.113 7.845 ( 0.000 3.656 -3.806) 5.277 7.900 ( 0.000 0.353 -4.965) 4.977 8.139 ( 0.000 8.958 3.166) 9.501 8.248 ( 0.000 -7.456 -1.415) 7.590 8.364 ( 0.000 -12.875 -5.454) 13.982 8.509 ( 0.000 -7.205 8.193) 10.911 8.789 ( 0.000 -5.749 -7.913) 9.781 8.822 ( 0.000 -5.094 2.568) 5.705 8.846 ( 0.000 0.046 -3.988) 3.989 8.949 ( 0.000 3.295 0.333) 3.312 8.951 ( 0.000 2.258 -5.696) 6.127 9.029 ( 0.000 0.737 1.599) 1.760 9.089 ( 0.000 5.023 -0.394) 5.038 9.380 ( 0.000 -7.193 4.420) 8.442 9.423 ( 0.000 1.273 4.176) 4.366 9.919 ( 0.000 8.459 -5.985) 10.362 10.611 ( 0.000 -13.884 -9.225) 16.669 10.645 ( 0.000 -1.821 -7.066) 7.297 10.792 ( 0.000 -4.318 -13.291) 13.975 11.510 ( 0.000 5.228 8.062) 9.609 11.740 ( 0.000 -0.673 9.236) 9.260 11.814 ( 0.000 0.924 4.693) 4.783 11.955 ( 0.000 -0.367 7.707) 7.716 12.103 ( 0.000 1.324 9.613) 9.704 12.323 ( 0.000 -6.657 3.729) 7.631 12.552 ( 0.000 3.422 18.823) 19.132 12.924 ( 0.000 -6.489 2.352) 6.902 14.004 ( 0.000 7.559 1.184) 7.651 14.586 ( 0.000 -1.540 -3.927) 4.218 14.683 ( 0.000 3.271 -3.166) 4.552 14.759 ( 0.000 3.992 -16.436) 16.914 15.253 ( 0.000 10.352 -12.790) 16.454 15.563 ( 0.000 -2.355 -14.376) 14.567 15.667 ( 0.000 -4.789 -8.834) 10.049 15.771 ( 0.000 -3.945 -6.205) 7.353 16.095 ( 0.000 2.942 1.635) 3.366 16.154 ( 0.000 -0.947 10.608) 10.650 16.267 ( 0.000 -2.212 5.989) 6.385 16.486 ( 0.000 -5.796 0.767) 5.847 23.715 ( 0.000 0.569 1.640) 1.736 23.732 ( 0.000 -0.205 0.952) 0.974 23.759 ( 0.000 2.389 1.030) 2.601 23.915 ( 0.000 -1.493 1.008) 1.801 24.608 ( 0.000 -1.695 0.670) 1.823 24.637 ( 0.000 -3.539 0.284) 3.550 24.690 ( 0.000 -3.814 3.321) 5.057 24.922 ( 0.000 -10.673 2.091) 10.876 26.143 ( 0.000 18.434 -4.171) 18.900 26.275 ( 0.000 13.020 -6.743) 14.663 26.415 ( 0.000 16.004 -31.841) 35.637 26.828 ( 0.000 0.733 -16.177) 16.194 27.385 ( 0.000 -2.832 12.434) 12.753 27.396 ( 0.000 3.214 7.404) 8.071 27.543 ( 0.000 -4.774 13.893) 14.690 28.182 ( 0.000 -24.585 35.259) 42.984 ======================= Grid point 46 (20/72) ======================= q-point: ( 0.25 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 6.536 29.333 19.253) 35.691 2.208 ( 17.903 34.746 8.251) 39.949 2.799 ( -25.410 11.458 8.786) 29.226 3.123 ( 2.062 11.044 -1.885) 11.391 3.341 ( -18.638 9.349 5.148) 21.477 3.638 ( -5.654 4.234 7.750) 10.486 3.699 ( 16.705 28.577 21.836) 39.655 3.989 ( 14.097 6.780 8.495) 17.800 4.434 ( 4.521 -25.318 -11.027) 27.983 4.709 ( 8.316 -10.605 7.025) 15.197 4.921 ( -7.126 8.577 -12.487) 16.741 5.130 ( 1.346 -7.311 -18.574) 20.006 5.255 ( -8.400 6.513 3.501) 11.191 5.481 ( -0.656 9.581 -12.092) 15.442 5.617 ( -7.328 4.719 2.570) 9.087 5.694 ( 7.292 -2.273 -1.073) 7.714 5.838 ( -5.689 7.155 -5.795) 10.823 6.072 ( -4.080 5.562 -1.845) 7.140 6.134 ( 3.512 5.950 2.604) 7.384 6.312 ( 2.781 -1.482 4.282) 5.317 6.439 ( 3.242 4.646 2.747) 6.297 6.627 ( -0.301 -0.832 3.728) 3.831 6.874 ( 12.984 -17.515 1.542) 21.857 7.008 ( -0.194 -5.643 1.242) 5.781 7.248 ( -4.314 2.098 -8.220) 9.518 7.411 ( -6.916 2.062 -5.995) 9.382 7.439 ( -3.748 -4.125 -5.238) 7.649 7.519 ( 3.425 -3.395 -3.060) 5.711 7.603 ( -1.057 3.099 -6.780) 7.529 7.833 ( -1.828 2.443 2.709) 4.081 7.960 ( 2.839 -1.137 -3.810) 4.886 8.063 ( -6.181 7.448 2.784) 10.071 8.260 ( 0.933 -5.038 -0.954) 5.212 8.334 ( -2.246 -9.222 -4.119) 10.347 8.469 ( -0.331 -6.303 1.268) 6.438 8.661 ( -3.753 -2.801 -7.543) 8.879 8.750 ( -3.634 -1.650 -4.881) 6.306 8.848 ( -4.813 1.409 -2.671) 5.682 8.936 ( 1.209 3.357 1.952) 4.067 9.005 ( 1.273 -7.663 11.249) 13.670 9.121 ( 5.931 2.272 -4.874) 8.006 9.206 ( 5.720 1.765 -3.101) 6.741 9.381 ( 0.362 -3.763 0.300) 3.792 9.436 ( -0.078 -1.793 4.965) 5.280 10.047 ( 11.594 7.617 -9.498) 16.812 10.586 ( -4.483 -2.583 -11.304) 12.431 10.659 ( 1.418 -10.109 -6.413) 12.055 10.733 ( -3.517 -6.442 -13.415) 15.291 11.590 ( 5.794 3.706 9.101) 11.408 11.750 ( 0.512 1.180 9.851) 9.934 11.804 ( -0.448 -2.047 6.554) 6.881 11.904 ( -3.573 -1.116 7.718) 8.577 12.152 ( 4.309 3.231 9.149) 10.616 12.381 ( 0.355 -0.657 10.561) 10.588 12.542 ( 2.722 -1.082 10.006) 10.426 12.867 ( -5.055 -6.830 2.622) 8.892 14.042 ( 3.602 8.567 0.768) 9.325 14.442 ( -13.329 10.127 -5.743) 17.697 14.626 ( 2.345 -2.298 -2.829) 4.334 14.778 ( -1.950 -0.390 -8.770) 8.993 15.333 ( 5.703 7.243 -14.008) 16.770 15.539 ( -2.222 -0.622 -14.796) 14.975 15.676 ( 0.668 -4.566 -7.900) 9.149 15.742 ( -2.128 -4.055 -5.619) 7.249 16.094 ( 0.540 2.983 3.861) 4.908 16.161 ( -0.888 0.582 8.420) 8.487 16.285 ( 2.746 -2.560 2.716) 4.634 16.456 ( -2.701 -5.439 0.956) 6.148 23.730 ( 1.031 0.756 1.280) 1.809 23.754 ( 0.541 1.354 0.754) 1.642 23.765 ( 1.764 0.302 1.393) 2.268 23.891 ( -2.074 -1.309 1.120) 2.696 24.594 ( 0.327 -1.417 1.128) 1.840 24.650 ( -0.934 -2.631 2.222) 3.568 24.750 ( 5.121 -6.651 1.205) 8.480 24.911 ( -1.226 -10.237 1.866) 10.477 26.153 ( 0.987 17.818 -4.839) 18.489 26.242 ( -2.333 14.532 -7.705) 16.613 26.490 ( 5.743 11.980 -27.592) 30.623 26.773 ( -4.676 2.268 -17.620) 18.371 27.365 ( -0.185 -0.418 8.887) 8.898 27.407 ( -0.622 0.936 9.121) 9.190 27.613 ( 6.237 -6.622 17.948) 20.122 28.048 ( -10.278 -18.594 32.421) 38.762 ======================= Grid point 47 (21/72) ======================= q-point: (-0.50 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -20.982 18.456 16.394) 32.398 2.229 ( 20.982 18.456 16.394) 32.398 2.731 ( -25.136 26.842 3.457) 36.936 2.731 ( 25.136 26.842 3.457) 36.936 3.379 ( -11.670 -5.946 2.394) 13.314 3.379 ( 11.670 -5.946 2.394) 13.314 4.113 ( -8.305 19.130 14.107) 25.178 4.113 ( 8.305 19.130 14.107) 25.178 4.591 ( -10.712 -14.918 -4.465) 18.901 4.591 ( 10.712 -14.918 -4.465) 18.901 4.967 ( -10.468 11.039 -5.466) 16.165 4.967 ( 10.468 11.039 -5.466) 16.165 5.326 ( -12.561 -0.624 -3.284) 12.998 5.326 ( 12.561 -0.624 -3.284) 12.998 5.619 ( -4.208 8.529 -7.759) 12.275 5.619 ( 4.208 8.529 -7.759) 12.275 5.943 ( -7.084 3.801 1.020) 8.104 5.943 ( 7.084 3.801 1.020) 8.104 6.282 ( -5.623 2.485 1.948) 6.449 6.282 ( 5.623 2.485 1.948) 6.449 6.541 ( -5.590 -5.036 2.010) 7.788 6.541 ( 5.590 -5.036 2.010) 7.788 7.057 ( -2.376 -7.328 0.566) 7.724 7.057 ( 2.376 -7.328 0.566) 7.724 7.228 ( -7.988 -0.962 -10.152) 12.954 7.228 ( 7.988 -0.962 -10.152) 12.954 7.465 ( -5.586 -7.004 -7.202) 11.495 7.465 ( 5.586 -7.004 -7.202) 11.495 7.702 ( -8.179 4.654 7.021) 11.741 7.702 ( 8.179 4.654 7.021) 11.741 7.989 ( -0.578 2.646 -0.653) 2.786 7.989 ( 0.578 2.646 -0.653) 2.786 8.290 ( -1.670 -4.355 -1.911) 5.041 8.290 ( 1.670 -4.355 -1.911) 5.041 8.540 ( -5.619 -4.885 -5.489) 9.250 8.540 ( 5.619 -4.885 -5.489) 9.250 8.756 ( -3.044 -0.886 -3.531) 4.746 8.756 ( 3.044 -0.886 -3.531) 4.746 8.980 ( -2.292 -1.827 6.314) 6.961 8.980 ( 2.292 -1.827 6.314) 6.961 9.235 ( -3.221 3.086 -5.136) 6.803 9.235 ( 3.221 3.086 -5.136) 6.803 9.406 ( -2.037 -3.638 2.909) 5.084 9.406 ( 2.037 -3.638 2.909) 5.084 10.362 ( -14.040 3.152 -12.228) 18.883 10.362 ( 14.040 3.152 -12.228) 18.883 10.691 ( -1.173 -9.762 -9.695) 13.808 10.691 ( 1.173 -9.762 -9.695) 13.808 11.710 ( -4.196 2.763 9.472) 10.722 11.710 ( 4.196 2.763 9.472) 10.722 11.831 ( -2.664 -3.154 8.699) 9.629 11.831 ( 2.664 -3.154 8.699) 9.629 12.279 ( -6.471 5.447 11.928) 14.623 12.279 ( 6.471 5.447 11.928) 14.623 12.706 ( -8.754 -6.681 3.171) 11.460 12.706 ( 8.754 -6.681 3.171) 11.460 14.180 ( -9.070 10.733 -1.195) 14.103 14.180 ( 9.070 10.733 -1.195) 14.103 14.702 ( -3.995 -1.930 -4.892) 6.604 14.702 ( 3.995 -1.930 -4.892) 6.604 15.458 ( -4.930 2.920 -14.718) 15.794 15.458 ( 4.930 2.920 -14.718) 15.794 15.698 ( -1.492 -4.294 -6.215) 7.701 15.698 ( 1.492 -4.294 -6.215) 7.701 16.123 ( -1.851 2.555 5.352) 6.213 16.123 ( 1.851 2.555 5.352) 6.213 16.374 ( -4.309 -4.221 1.287) 6.168 16.374 ( 4.309 -4.221 1.287) 6.168 23.749 ( -0.570 1.405 0.958) 1.794 23.749 ( 0.570 1.405 0.958) 1.794 23.829 ( -3.173 -0.853 1.296) 3.532 23.829 ( 3.173 -0.853 1.296) 3.532 24.618 ( -1.542 -1.788 1.919) 3.043 24.618 ( 1.542 -1.788 1.919) 3.043 24.857 ( -3.771 -9.040 1.348) 9.888 24.857 ( 3.771 -9.040 1.348) 9.888 26.189 ( -2.136 16.261 -6.347) 17.586 26.189 ( 2.136 16.261 -6.347) 17.586 26.638 ( -6.871 6.266 -21.940) 23.829 26.638 ( 6.871 6.266 -21.940) 23.829 27.380 ( -1.314 0.140 8.456) 8.559 27.380 ( 1.314 0.140 8.456) 8.559 27.804 ( -10.365 -10.835 25.308) 29.417 27.804 ( 10.365 -10.835 25.308) 29.417 ======================= Grid point 50 (22/72) ======================= q-point: ( 0.00 0.43 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 0.000 33.446 11.411) 35.339 2.823 ( 0.000 39.334 -0.940) 39.345 3.196 ( 0.000 0.893 3.099) 3.225 3.219 ( 0.000 -7.511 -1.478) 7.655 3.296 ( 0.000 -23.030 5.395) 23.654 3.652 ( 0.000 -32.823 -9.605) 34.200 3.925 ( 0.000 21.444 4.336) 21.878 4.151 ( 0.000 22.923 13.165) 26.434 4.361 ( 0.000 -12.226 6.250) 13.731 4.625 ( 0.000 39.525 24.234) 46.362 4.689 ( 0.000 -15.995 10.908) 19.360 5.126 ( 0.000 1.473 -9.934) 10.043 5.277 ( 0.000 -10.881 -7.535) 13.235 5.432 ( 0.000 11.139 -17.182) 20.477 5.506 ( 0.000 -12.603 -6.473) 14.168 5.654 ( 0.000 -24.792 4.268) 25.156 6.009 ( 0.000 5.384 -3.011) 6.169 6.165 ( 0.000 -8.353 1.223) 8.442 6.246 ( 0.000 19.496 0.129) 19.496 6.461 ( 0.000 -0.124 -3.799) 3.801 6.596 ( 0.000 7.099 1.508) 7.257 6.610 ( 0.000 6.195 2.292) 6.606 6.670 ( 0.000 7.855 4.353) 8.981 6.862 ( 0.000 -8.171 2.706) 8.607 7.306 ( 0.000 -2.886 -5.147) 5.901 7.367 ( 0.000 -5.714 -5.421) 7.876 7.509 ( 0.000 6.296 -6.939) 9.370 7.561 ( 0.000 1.620 -3.535) 3.889 7.689 ( 0.000 4.777 -9.597) 10.721 7.870 ( 0.000 -6.659 -7.338) 9.909 7.929 ( 0.000 3.740 -2.855) 4.705 8.029 ( 0.000 -9.061 -4.654) 10.187 8.188 ( 0.000 -2.159 4.740) 5.208 8.220 ( 0.000 -2.259 5.353) 5.811 8.477 ( 0.000 5.641 7.532) 9.410 8.641 ( 0.000 -7.979 -0.174) 7.981 8.722 ( 0.000 -2.439 -6.321) 6.776 8.756 ( 0.000 -4.938 -6.434) 8.111 8.976 ( 0.000 0.304 0.139) 0.335 8.978 ( 0.000 0.130 0.498) 0.515 9.094 ( 0.000 4.666 -3.256) 5.690 9.200 ( 0.000 -3.691 -2.268) 4.332 9.306 ( 0.000 5.972 1.973) 6.290 9.415 ( 0.000 -2.587 2.138) 3.356 10.102 ( 0.000 9.263 -6.595) 11.371 10.329 ( 0.000 -12.148 -6.866) 13.954 10.632 ( 0.000 0.952 -8.007) 8.063 10.691 ( 0.000 -4.348 -8.481) 9.530 11.608 ( 0.000 3.866 9.400) 10.165 11.679 ( 0.000 -3.128 8.458) 9.018 11.897 ( 0.000 3.737 7.800) 8.649 11.944 ( 0.000 -0.971 8.660) 8.714 12.139 ( 0.000 2.339 5.138) 5.646 12.209 ( 0.000 -4.241 0.388) 4.258 12.636 ( 0.000 5.063 12.525) 13.510 12.772 ( 0.000 -7.311 5.180) 8.960 14.226 ( 0.000 12.208 -0.417) 12.215 14.467 ( 0.000 -9.247 -1.912) 9.442 14.752 ( 0.000 2.919 -4.545) 5.401 14.793 ( 0.000 -0.531 -8.265) 8.282 15.439 ( 0.000 6.565 -12.152) 13.812 15.519 ( 0.000 -1.980 -12.414) 12.571 15.608 ( 0.000 -0.043 -11.739) 11.739 15.673 ( 0.000 -4.913 -10.044) 11.181 16.147 ( 0.000 2.024 2.209) 2.996 16.172 ( 0.000 0.526 3.798) 3.834 16.250 ( 0.000 1.961 6.684) 6.966 16.353 ( 0.000 -6.321 3.467) 7.209 23.724 ( 0.000 0.284 1.531) 1.557 23.728 ( 0.000 -0.133 1.261) 1.268 23.818 ( 0.000 2.924 0.924) 3.067 23.875 ( 0.000 -2.297 0.894) 2.464 24.580 ( 0.000 -0.697 0.625) 0.936 24.585 ( 0.000 -1.305 0.403) 1.366 24.654 ( 0.000 0.836 3.627) 3.722 24.733 ( 0.000 -6.583 3.057) 7.258 26.490 ( 0.000 11.234 -9.343) 14.612 26.533 ( 0.000 12.283 -9.908) 15.781 26.587 ( 0.000 1.239 -20.647) 20.685 26.765 ( 0.000 -7.300 -11.476) 13.601 27.360 ( 0.000 1.049 11.437) 11.485 27.421 ( 0.000 -3.745 10.918) 11.543 27.530 ( 0.000 7.390 15.176) 16.879 27.771 ( 0.000 -14.987 23.967) 28.267 ======================= Grid point 51 (23/72) ======================= q-point: ( 0.25 0.43 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( -0.769 30.685 11.535) 32.791 2.977 ( 5.544 31.425 1.230) 31.934 2.988 ( -9.501 11.763 5.032) 15.936 3.130 ( -4.251 -10.191 3.696) 11.644 3.207 ( -5.631 -20.494 6.949) 22.360 3.707 ( -3.032 -0.783 -5.715) 6.516 3.814 ( -3.556 -10.251 -2.236) 11.078 4.185 ( -0.748 -1.463 2.278) 2.809 4.410 ( 6.106 1.540 6.850) 9.305 4.698 ( 1.371 35.591 16.517) 39.260 4.827 ( 9.871 -19.841 7.584) 23.422 5.063 ( -5.327 -3.433 -9.331) 11.280 5.215 ( 8.257 9.786 -3.056) 13.164 5.629 ( 8.000 -2.603 -8.810) 12.182 5.675 ( 8.733 1.786 -8.471) 12.297 5.774 ( 10.059 -20.274 5.401) 23.268 5.970 ( -2.782 8.083 -2.761) 8.983 6.109 ( -7.383 15.255 2.798) 17.177 6.186 ( -2.714 0.577 1.741) 3.275 6.484 ( 0.643 -3.233 -1.015) 3.449 6.525 ( -4.786 8.117 0.081) 9.423 6.599 ( -1.138 3.669 2.979) 4.861 6.684 ( 2.595 1.291 -0.115) 2.901 6.844 ( -0.998 -9.594 2.076) 9.866 7.249 ( -3.571 -0.855 -6.208) 7.213 7.300 ( -3.390 -6.240 -4.929) 8.645 7.420 ( -8.560 0.087 -6.849) 10.963 7.456 ( -6.499 -3.030 -7.808) 10.601 7.747 ( 3.603 9.441 -2.807) 10.487 7.895 ( -1.595 2.728 -1.150) 3.363 7.924 ( 2.387 -2.793 -2.070) 4.217 8.041 ( -0.365 -10.332 -4.356) 11.218 8.175 ( 1.071 2.281 3.065) 3.968 8.269 ( 3.277 -3.678 2.176) 5.386 8.408 ( -4.118 6.301 3.315) 8.225 8.582 ( -5.708 -5.888 -3.251) 8.821 8.717 ( -0.247 -0.267 -5.624) 5.636 8.799 ( 4.664 -8.656 1.669) 9.973 8.903 ( -4.509 2.999 0.876) 5.486 8.956 ( -2.066 -1.420 2.836) 3.785 9.178 ( 5.437 3.138 -5.182) 8.140 9.251 ( 3.618 -2.552 -3.531) 5.663 9.323 ( 0.502 3.116 -0.409) 3.183 9.401 ( -1.699 -2.525 1.334) 3.323 10.205 ( 8.574 7.710 -8.817) 14.515 10.393 ( 5.078 -10.092 -8.537) 14.161 10.597 ( -3.619 0.161 -7.902) 8.693 10.634 ( -4.701 -3.244 -10.434) 11.895 11.653 ( 3.625 2.650 10.852) 11.745 11.708 ( 2.463 -2.665 9.017) 9.720 11.837 ( -3.869 2.315 9.652) 10.653 11.879 ( -4.425 -1.541 9.009) 10.154 12.238 ( 7.328 4.528 4.987) 9.954 12.328 ( 8.382 -3.676 1.467) 9.270 12.582 ( -4.516 4.480 11.050) 12.750 12.714 ( -5.103 -7.240 4.579) 9.971 14.272 ( 4.168 12.005 -0.856) 12.737 14.503 ( 3.105 -8.538 -2.441) 9.407 14.625 ( -9.097 6.548 -4.448) 12.059 14.736 ( -5.027 -3.659 -5.894) 8.568 15.474 ( 2.565 5.494 -11.714) 13.190 15.534 ( 0.875 -0.288 -12.581) 12.615 15.604 ( -0.220 -1.383 -11.060) 11.148 15.650 ( -1.854 -4.374 -9.485) 10.608 16.157 ( 1.010 2.864 2.754) 4.100 16.199 ( 1.502 1.034 3.784) 4.200 16.239 ( -0.333 0.186 4.690) 4.705 16.331 ( -1.835 -5.872 3.082) 6.881 23.744 ( 1.532 0.541 1.314) 2.089 23.753 ( 2.060 -0.358 1.293) 2.459 23.808 ( -0.845 2.465 0.972) 2.781 23.856 ( -1.596 -1.946 0.993) 2.706 24.585 ( 1.066 0.786 1.076) 1.706 24.624 ( 1.836 -1.469 1.093) 2.593 24.650 ( 0.273 -0.744 2.889) 2.996 24.727 ( -0.671 -6.528 2.679) 7.088 26.492 ( 0.219 11.541 -9.783) 15.131 26.522 ( -0.857 12.412 -9.982) 15.951 26.612 ( 2.087 -0.210 -19.066) 19.181 26.737 ( -2.299 -6.164 -12.794) 14.386 27.374 ( 1.484 2.366 11.345) 11.684 27.465 ( 3.317 -4.129 13.254) 14.273 27.499 ( -2.182 5.054 14.856) 15.843 27.710 ( -4.929 -13.102 22.375) 26.393 ======================= Grid point 52 (24/72) ======================= q-point: (-0.50 0.43 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( -10.425 21.165 11.551) 26.269 2.660 ( 10.425 21.165 11.551) 26.269 3.092 ( -2.025 -18.343 6.226) 19.476 3.092 ( 2.025 -18.343 6.226) 19.476 3.355 ( -18.379 30.823 -0.774) 35.895 3.355 ( 18.379 30.823 -0.774) 35.895 4.008 ( -11.780 -29.006 -4.647) 31.650 4.008 ( 11.780 -29.006 -4.647) 31.650 4.605 ( -8.181 19.956 4.221) 21.977 4.605 ( 8.181 19.956 4.221) 21.977 4.989 ( -3.847 -14.386 -1.137) 14.935 4.989 ( 3.847 -14.386 -1.137) 14.935 5.558 ( -16.927 21.238 3.694) 27.408 5.558 ( 16.927 21.238 3.694) 27.408 5.807 ( -4.948 2.570 -3.201) 6.429 5.807 ( 4.948 2.570 -3.201) 6.429 5.995 ( -2.744 5.464 -1.173) 6.225 5.995 ( 2.744 5.464 -1.173) 6.225 6.278 ( -11.756 -10.725 2.579) 16.121 6.278 ( 11.756 -10.725 2.579) 16.121 6.556 ( -2.846 9.413 1.288) 9.918 6.556 ( 2.846 9.413 1.288) 9.918 6.798 ( -4.441 -12.545 -1.044) 13.348 6.798 ( 4.441 -12.545 -1.044) 13.348 7.237 ( -4.744 1.233 -6.019) 7.762 7.237 ( 4.744 1.233 -6.019) 7.762 7.311 ( -4.533 -6.234 -6.593) 10.143 7.311 ( 4.533 -6.234 -6.593) 10.143 7.835 ( -3.763 7.182 1.594) 8.264 7.835 ( 3.763 7.182 1.594) 8.264 7.982 ( -3.187 -5.103 -2.463) 6.501 7.982 ( 3.187 -5.103 -2.463) 6.501 8.268 ( -5.209 4.732 0.267) 7.043 8.268 ( 5.209 4.732 0.267) 7.043 8.418 ( -7.003 -7.090 -1.704) 10.110 8.418 ( 7.003 -7.090 -1.704) 10.110 8.788 ( -5.162 3.713 -1.473) 6.527 8.788 ( 5.162 3.713 -1.473) 6.527 8.895 ( -3.520 -5.610 3.964) 7.719 8.895 ( 3.520 -5.610 3.964) 7.719 9.288 ( -3.445 2.231 -4.252) 5.910 9.288 ( 3.445 2.231 -4.252) 5.910 9.337 ( -3.417 -2.552 -1.723) 4.600 9.337 ( 3.417 -2.552 -1.723) 4.600 10.428 ( -9.624 3.426 -10.888) 14.930 10.428 ( 9.624 3.426 -10.888) 14.930 10.525 ( -5.040 -5.946 -9.393) 12.206 10.525 ( 5.040 -5.946 -9.393) 12.206 11.746 ( -4.279 1.433 11.678) 12.519 11.746 ( 4.279 1.433 11.678) 12.519 11.782 ( -3.965 -1.874 9.437) 10.406 11.782 ( 3.965 -1.874 9.437) 10.406 12.410 ( -6.481 6.764 6.887) 11.627 12.410 ( 6.481 6.764 6.887) 11.627 12.559 ( -7.450 -7.088 3.703) 10.929 12.559 ( 7.450 -7.088 3.703) 10.929 14.414 ( -8.370 10.633 -2.438) 13.750 14.414 ( 8.370 10.633 -2.438) 13.750 14.607 ( -5.661 -7.043 -3.625) 9.736 14.607 ( 5.661 -7.043 -3.625) 9.736 15.529 ( -1.728 3.659 -12.375) 13.020 15.529 ( 1.728 3.659 -12.375) 13.020 15.611 ( -1.136 -3.986 -9.367) 10.243 15.611 ( 1.136 -3.986 -9.367) 10.243 16.188 ( -1.518 3.685 3.867) 5.553 16.188 ( 1.518 3.685 3.867) 5.553 16.278 ( -2.715 -4.565 2.427) 5.840 16.278 ( 2.715 -4.565 2.427) 5.840 23.781 ( -1.527 1.456 1.068) 2.365 23.781 ( 1.527 1.456 1.068) 2.365 23.808 ( -2.507 -1.128 1.198) 2.999 23.808 ( 2.507 -1.128 1.198) 2.999 24.616 ( -1.359 1.718 2.076) 3.018 24.616 ( 1.359 1.718 2.076) 3.018 24.696 ( -2.201 -5.782 1.813) 6.447 24.696 ( 2.201 -5.782 1.813) 6.447 26.502 ( -0.738 12.174 -10.054) 15.806 26.502 ( 0.738 12.174 -10.054) 15.806 26.673 ( -3.114 -3.323 -15.872) 16.512 26.673 ( 3.114 -3.323 -15.872) 16.512 27.427 ( -3.026 4.720 12.651) 13.838 27.427 ( 3.026 4.720 12.651) 13.838 27.581 ( -5.896 -9.421 18.409) 21.504 27.581 ( 5.896 -9.421 18.409) 21.504 ======================= Grid point 70 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 0.000 0.000 42.122) 42.122 1.794 ( 0.000 0.000 43.856) 43.856 2.284 ( 0.000 0.000 2.557) 2.557 3.087 ( 0.000 0.000 65.805) 65.805 3.244 ( 0.000 0.000 -12.308) 12.308 3.609 ( 0.000 0.000 4.039) 4.039 3.644 ( 0.000 0.000 -12.322) 12.322 3.927 ( 0.000 0.000 18.912) 18.912 4.043 ( 0.000 0.000 1.966) 1.966 4.599 ( 0.000 0.000 -29.343) 29.343 4.754 ( 0.000 0.000 -14.346) 14.346 4.918 ( 0.000 0.000 -17.129) 17.129 4.985 ( 0.000 0.000 -24.673) 24.673 5.435 ( 0.000 0.000 -6.878) 6.878 5.597 ( 0.000 0.000 -1.976) 1.976 5.821 ( 0.000 0.000 -3.166) 3.166 5.867 ( 0.000 0.000 16.064) 16.064 6.025 ( 0.000 0.000 8.281) 8.281 6.042 ( 0.000 0.000 -15.900) 15.900 6.194 ( 0.000 0.000 10.294) 10.294 6.331 ( 0.000 0.000 13.939) 13.939 6.528 ( 0.000 0.000 7.265) 7.265 7.062 ( 0.000 0.000 -19.451) 19.451 7.131 ( 0.000 0.000 4.003) 4.003 7.217 ( 0.000 0.000 -5.481) 5.481 7.281 ( 0.000 0.000 2.765) 2.765 7.321 ( 0.000 0.000 -7.021) 7.021 7.325 ( 0.000 0.000 -7.885) 7.885 7.754 ( 0.000 0.000 4.807) 4.807 7.829 ( 0.000 0.000 -4.158) 4.158 7.901 ( 0.000 0.000 -1.985) 1.985 7.950 ( 0.000 0.000 -0.057) 0.057 8.049 ( 0.000 0.000 -12.651) 12.651 8.558 ( 0.000 0.000 -5.194) 5.194 8.618 ( 0.000 0.000 -1.835) 1.835 8.676 ( 0.000 0.000 -9.404) 9.404 8.756 ( 0.000 0.000 -7.839) 7.839 8.865 ( 0.000 0.000 -7.015) 7.015 8.867 ( 0.000 0.000 -7.069) 7.069 8.872 ( 0.000 0.000 -3.285) 3.285 9.008 ( 0.000 0.000 -4.790) 4.790 9.152 ( 0.000 0.000 7.000) 7.000 9.402 ( 0.000 0.000 2.524) 2.524 9.490 ( 0.000 0.000 -0.214) 0.214 9.752 ( 0.000 0.000 -2.039) 2.039 10.113 ( 0.000 0.000 -19.950) 19.950 10.691 ( 0.000 0.000 1.303) 1.303 11.407 ( 0.000 0.000 -6.647) 6.647 11.442 ( 0.000 0.000 4.747) 4.747 11.493 ( 0.000 0.000 1.766) 1.766 12.114 ( 0.000 0.000 6.059) 6.059 12.346 ( 0.000 0.000 17.182) 17.182 12.358 ( 0.000 0.000 16.367) 16.367 12.656 ( 0.000 0.000 -6.808) 6.808 12.798 ( 0.000 0.000 15.377) 15.377 13.159 ( 0.000 0.000 6.850) 6.850 13.936 ( 0.000 0.000 4.320) 4.320 13.979 ( 0.000 0.000 4.164) 4.164 14.526 ( 0.000 0.000 -4.511) 4.511 14.537 ( 0.000 0.000 -5.341) 5.341 14.945 ( 0.000 0.000 -0.525) 0.525 15.300 ( 0.000 0.000 -17.291) 17.291 15.682 ( 0.000 0.000 -8.610) 8.610 15.736 ( 0.000 0.000 -9.876) 9.876 16.015 ( 0.000 0.000 1.671) 1.671 16.279 ( 0.000 0.000 -1.015) 1.015 16.595 ( 0.000 0.000 -1.600) 1.600 16.707 ( 0.000 0.000 0.146) 0.146 23.712 ( 0.000 0.000 1.737) 1.737 23.750 ( 0.000 0.000 0.448) 0.448 23.759 ( 0.000 0.000 1.985) 1.985 23.980 ( 0.000 0.000 1.345) 1.345 24.674 ( 0.000 0.000 1.042) 1.042 24.772 ( 0.000 0.000 -0.503) 0.503 24.928 ( 0.000 0.000 4.075) 4.075 25.090 ( 0.000 0.000 3.375) 3.375 25.283 ( 0.000 0.000 1.347) 1.347 25.547 ( 0.000 0.000 -2.396) 2.396 25.812 ( 0.000 0.000 -4.973) 4.973 26.333 ( 0.000 0.000 -19.814) 19.814 27.446 ( 0.000 0.000 6.761) 6.761 27.690 ( 0.000 0.000 9.032) 9.032 28.069 ( 0.000 0.000 22.919) 22.919 29.639 ( 0.000 0.000 -3.307) 3.307 ======================= Grid point 71 (26/72) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 9.670 0.000 37.160) 38.398 1.965 ( 13.966 0.000 37.781) 40.280 2.377 ( 5.104 0.000 6.278) 8.091 2.807 ( -26.262 0.000 2.661) 26.397 3.446 ( 27.916 0.000 61.400) 67.448 3.481 ( -14.321 0.000 9.814) 17.361 3.578 ( -10.245 0.000 -10.731) 14.836 3.902 ( 14.013 0.000 -11.020) 17.827 4.476 ( 18.092 0.000 3.069) 18.350 4.627 ( 2.762 0.000 -26.830) 26.972 4.631 ( -9.384 0.000 -21.842) 23.773 4.930 ( -2.033 0.000 -20.237) 20.339 4.977 ( 2.051 0.000 -2.776) 3.452 5.309 ( -23.849 0.000 23.312) 33.350 5.394 ( -6.651 0.000 -2.901) 7.257 5.651 ( -7.138 0.000 -11.346) 13.405 5.938 ( -2.154 0.000 -2.965) 3.665 5.939 ( 4.876 0.000 -0.126) 4.878 6.051 ( -1.900 0.000 -10.178) 10.354 6.245 ( 9.919 0.000 7.890) 12.675 6.508 ( 7.214 0.000 0.490) 7.231 6.744 ( 12.150 0.000 7.613) 14.338 6.904 ( -9.986 0.000 -16.487) 19.276 7.132 ( 1.217 0.000 2.342) 2.639 7.146 ( -5.404 0.000 -3.867) 6.645 7.254 ( -2.342 0.000 -1.307) 2.682 7.429 ( 6.337 0.000 -6.612) 9.159 7.454 ( 9.282 0.000 -1.815) 9.457 7.745 ( -8.776 0.000 -5.786) 10.512 7.752 ( -1.167 0.000 2.975) 3.195 7.813 ( -0.523 0.000 -2.616) 2.668 7.916 ( -2.823 0.000 0.779) 2.928 8.194 ( 7.592 0.000 -8.382) 11.309 8.556 ( -8.408 0.000 -3.127) 8.971 8.563 ( 0.680 0.000 -5.153) 5.197 8.650 ( -2.187 0.000 -7.508) 7.820 8.741 ( 4.007 0.000 -5.374) 6.703 8.838 ( 3.371 0.000 0.894) 3.488 8.863 ( 0.531 0.000 -8.286) 8.303 8.882 ( 0.413 0.000 -7.857) 7.868 8.929 ( -1.099 0.000 -5.210) 5.325 9.415 ( 1.115 0.000 2.157) 2.428 9.460 ( -14.369 0.000 2.256) 14.545 9.477 ( -1.069 0.000 0.209) 1.089 9.637 ( 19.607 0.000 -7.119) 20.859 10.159 ( -0.108 0.000 -19.790) 19.790 10.772 ( 7.713 0.000 1.260) 7.815 11.328 ( -8.827 0.000 -5.104) 10.196 11.451 ( 0.777 0.000 4.340) 4.409 11.488 ( -0.492 0.000 2.230) 2.283 12.099 ( 2.365 0.000 5.560) 6.042 12.346 ( 0.097 0.000 17.020) 17.020 12.356 ( -0.203 0.000 16.479) 16.481 12.514 ( -11.086 0.000 7.824) 13.569 12.898 ( 8.415 0.000 7.274) 11.123 13.197 ( -0.352 0.000 6.508) 6.518 13.942 ( 0.529 0.000 4.306) 4.338 13.973 ( -0.532 0.000 4.196) 4.229 14.509 ( 0.472 0.000 -6.281) 6.299 14.556 ( 0.385 0.000 -7.863) 7.872 14.996 ( 4.175 0.000 -3.182) 5.249 15.242 ( -4.707 0.000 -15.518) 16.216 15.690 ( 0.698 0.000 -8.799) 8.827 15.728 ( -0.640 0.000 -9.694) 9.715 16.051 ( 3.441 0.000 2.867) 4.479 16.340 ( 4.958 0.000 -0.891) 5.037 16.448 ( -12.714 0.000 3.295) 13.134 16.602 ( -5.308 0.000 0.655) 5.348 23.717 ( 0.540 0.000 1.326) 1.432 23.746 ( -0.317 0.000 0.810) 0.870 23.803 ( 3.183 0.000 1.478) 3.509 23.953 ( -2.292 0.000 1.412) 2.692 24.680 ( 2.094 0.000 1.001) 2.321 24.822 ( -1.866 0.000 1.612) 2.466 25.109 ( 1.697 0.000 3.144) 3.573 25.222 ( 25.511 0.000 -9.884) 27.358 25.237 ( -3.274 0.000 1.747) 3.711 25.603 ( 4.136 0.000 -2.872) 5.036 25.782 ( -2.600 0.000 -4.657) 5.334 26.193 ( -12.268 0.000 -19.846) 23.332 27.469 ( 2.030 0.000 6.763) 7.062 27.625 ( -4.304 0.000 8.572) 9.592 28.247 ( 14.423 0.000 23.034) 27.177 29.273 ( -26.772 0.000 10.988) 28.939 ======================= Grid point 72 (27/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -23.130 0.000 20.734) 31.063 2.233 ( 23.130 0.000 20.734) 31.063 2.307 ( -12.685 0.000 23.688) 26.871 2.307 ( 12.685 0.000 23.688) 26.871 3.371 ( -5.793 0.000 -3.287) 6.660 3.371 ( 5.793 0.000 -3.287) 6.660 4.031 ( -11.245 0.000 21.612) 24.362 4.031 ( 11.245 0.000 21.612) 24.362 4.565 ( -14.632 0.000 0.496) 14.641 4.565 ( 14.632 0.000 0.496) 14.641 4.664 ( -2.669 0.000 -22.087) 22.248 4.664 ( 2.669 0.000 -22.087) 22.248 5.109 ( -15.919 0.000 1.559) 15.995 5.109 ( 15.919 0.000 1.559) 15.995 5.358 ( -14.782 0.000 -4.102) 15.341 5.358 ( 14.782 0.000 -4.102) 15.341 5.976 ( -3.941 0.000 -9.808) 10.570 5.976 ( 3.941 0.000 -9.808) 10.570 6.208 ( -13.388 0.000 -0.546) 13.399 6.208 ( 13.388 0.000 -0.546) 13.399 6.692 ( -9.344 0.000 -7.987) 12.292 6.692 ( 9.344 0.000 -7.987) 12.292 6.987 ( -8.531 0.000 0.942) 8.583 6.987 ( 8.531 0.000 0.942) 8.583 7.187 ( -3.220 0.000 0.130) 3.223 7.187 ( 3.220 0.000 0.130) 3.223 7.570 ( -6.617 0.000 -5.503) 8.606 7.570 ( 6.617 0.000 -5.503) 8.606 7.653 ( -7.395 0.000 -1.598) 7.565 7.653 ( 7.395 0.000 -1.598) 7.565 7.845 ( -2.897 0.000 1.643) 3.330 7.845 ( 2.897 0.000 1.643) 3.330 8.365 ( -8.173 0.000 -6.065) 10.177 8.365 ( 8.173 0.000 -6.065) 10.177 8.596 ( -2.219 0.000 -5.583) 6.008 8.596 ( 2.219 0.000 -5.583) 6.008 8.852 ( -5.012 0.000 -6.083) 7.882 8.852 ( 5.012 0.000 -6.083) 7.882 8.879 ( -0.626 0.000 -8.881) 8.904 8.879 ( 0.626 0.000 -8.881) 8.904 9.076 ( -15.325 0.000 2.613) 15.546 9.076 ( 15.325 0.000 2.613) 15.546 9.446 ( -1.536 0.000 1.210) 1.956 9.446 ( 1.536 0.000 1.210) 1.956 10.033 ( -11.792 0.000 -14.916) 19.014 10.033 ( 11.792 0.000 -14.916) 19.014 11.036 ( -14.699 0.000 -0.900) 14.727 11.036 ( 14.699 0.000 -0.900) 14.727 11.471 ( -0.907 0.000 3.313) 3.435 11.471 ( 0.907 0.000 3.313) 3.435 12.259 ( -10.540 0.000 7.328) 12.837 12.259 ( 10.540 0.000 7.328) 12.837 12.350 ( -0.241 0.000 16.725) 16.726 12.350 ( 0.241 0.000 16.725) 16.726 13.093 ( -7.896 0.000 8.522) 11.618 13.093 ( 7.896 0.000 8.522) 11.618 13.957 ( -0.750 0.000 4.260) 4.325 13.957 ( 0.750 0.000 4.260) 4.325 14.543 ( -1.602 0.000 -8.765) 8.910 14.543 ( 1.602 0.000 -8.765) 8.910 15.115 ( -6.043 0.000 -10.119) 11.786 15.115 ( 6.043 0.000 -10.119) 11.786 15.710 ( -0.946 0.000 -9.250) 9.298 15.710 ( 0.946 0.000 -9.250) 9.298 16.186 ( -9.044 0.000 5.419) 10.543 16.186 ( 9.044 0.000 5.419) 10.543 16.473 ( -6.246 0.000 -0.735) 6.289 16.473 ( 6.246 0.000 -0.735) 6.289 23.733 ( -0.758 0.000 0.970) 1.231 23.733 ( 0.758 0.000 0.970) 1.231 23.884 ( -3.672 0.000 1.505) 3.968 23.884 ( 3.672 0.000 1.505) 3.968 24.750 ( -3.721 0.000 1.510) 4.015 24.750 ( 3.721 0.000 1.510) 4.015 25.163 ( -3.047 0.000 2.522) 3.956 25.163 ( 3.047 0.000 2.522) 3.956 25.702 ( -4.296 0.000 -3.838) 5.760 25.702 ( 4.296 0.000 -3.838) 5.760 25.796 ( -22.861 0.000 -18.935) 29.684 25.796 ( 22.861 0.000 -18.935) 29.684 27.533 ( -3.593 0.000 7.319) 8.154 27.533 ( 3.593 0.000 7.319) 8.154 28.678 ( -23.795 0.000 21.892) 32.334 28.678 ( 23.795 0.000 21.892) 32.334 ======================= Grid point 75 (28/72) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.000 14.451 36.902) 39.630 1.949 ( 0.000 14.025 39.633) 42.041 2.553 ( 0.000 22.081 2.559) 22.228 3.120 ( 0.000 -2.999 -10.297) 10.725 3.477 ( 0.000 30.583 59.984) 67.331 3.671 ( 0.000 6.540 5.636) 8.633 3.810 ( 0.000 9.010 -12.140) 15.118 3.886 ( 0.000 -3.641 19.556) 19.892 4.239 ( 0.000 16.659 0.503) 16.666 4.537 ( 0.000 -8.667 -17.914) 19.901 4.804 ( 0.000 5.844 -24.151) 24.849 4.812 ( 0.000 -6.948 -12.853) 14.610 4.951 ( 0.000 -4.799 -24.752) 25.213 5.440 ( 0.000 -0.923 -7.902) 7.956 5.628 ( 0.000 2.757 7.715) 8.193 5.735 ( 0.000 -4.671 1.199) 4.822 5.818 ( 0.000 -1.005 -9.343) 9.397 6.021 ( 0.000 5.983 -1.064) 6.077 6.029 ( 0.000 -9.249 5.033) 10.530 6.257 ( 0.000 9.461 14.197) 17.061 6.463 ( 0.000 2.440 4.320) 4.961 6.541 ( 0.000 5.398 8.290) 9.892 7.017 ( 0.000 -0.425 -15.665) 15.671 7.162 ( 0.000 0.855 3.286) 3.395 7.199 ( 0.000 -8.590 3.866) 9.419 7.254 ( 0.000 2.347 -8.316) 8.641 7.320 ( 0.000 -0.072 -6.842) 6.842 7.410 ( 0.000 5.297 -7.596) 9.261 7.641 ( 0.000 -11.443 -6.006) 12.924 7.799 ( 0.000 0.711 1.805) 1.940 7.889 ( 0.000 -1.775 1.176) 2.129 7.928 ( 0.000 6.168 -2.748) 6.752 8.220 ( 0.000 2.453 -11.096) 11.364 8.512 ( 0.000 -0.826 -5.556) 5.617 8.548 ( 0.000 -5.633 -6.200) 8.377 8.610 ( 0.000 -6.523 -9.628) 11.630 8.719 ( 0.000 -2.604 -6.413) 6.921 8.787 ( 0.000 -0.974 -6.107) 6.185 8.924 ( 0.000 5.733 -3.654) 6.798 8.950 ( 0.000 1.566 -3.257) 3.614 8.976 ( 0.000 -2.933 -4.971) 5.772 9.070 ( 0.000 -4.683 3.476) 5.832 9.525 ( 0.000 6.244 7.099) 9.454 9.552 ( 0.000 3.359 1.196) 3.566 9.714 ( 0.000 -2.030 -4.031) 4.514 10.174 ( 0.000 5.530 -23.821) 24.454 10.629 ( 0.000 -5.213 -0.899) 5.290 11.039 ( 0.000 -19.885 1.520) 19.943 11.521 ( 0.000 6.744 6.070) 9.074 11.741 ( 0.000 10.244 0.235) 10.247 12.122 ( 0.000 0.793 7.424) 7.466 12.168 ( 0.000 -10.675 13.004) 16.824 12.353 ( 0.000 0.469 16.529) 16.536 12.634 ( 0.000 -8.541 2.415) 8.876 12.861 ( 0.000 6.253 18.248) 19.290 13.113 ( 0.000 -4.279 6.110) 7.460 13.976 ( 0.000 0.505 3.875) 3.908 14.070 ( 0.000 11.449 -8.678) 14.366 14.549 ( 0.000 0.796 -5.194) 5.255 14.550 ( 0.000 2.049 -4.456) 4.904 14.992 ( 0.000 3.969 -1.914) 4.406 15.282 ( 0.000 -1.385 -16.774) 16.831 15.613 ( 0.000 -6.036 -9.557) 11.304 15.699 ( 0.000 -3.362 -9.848) 10.406 16.047 ( 0.000 2.661 0.817) 2.784 16.276 ( 0.000 -0.433 -0.508) 0.668 16.559 ( 0.000 -10.201 4.993) 11.357 16.565 ( 0.000 -2.673 -1.403) 3.019 23.726 ( 0.000 1.322 1.616) 2.088 23.750 ( 0.000 0.016 0.614) 0.615 23.761 ( 0.000 0.236 1.870) 1.885 23.967 ( 0.000 -1.123 1.205) 1.647 24.659 ( 0.000 -1.319 0.989) 1.649 24.726 ( 0.000 -3.600 0.116) 3.602 24.866 ( 0.000 -4.560 4.633) 6.501 25.180 ( 0.000 -8.454 1.946) 8.675 25.434 ( 0.000 25.966 -8.111) 27.203 25.704 ( 0.000 13.088 -4.020) 13.691 25.915 ( 0.000 8.648 -5.824) 10.426 26.399 ( 0.000 5.211 -18.812) 19.520 27.477 ( 0.000 3.000 7.729) 8.291 27.668 ( 0.000 -1.868 9.618) 9.798 28.017 ( 0.000 -4.624 22.117) 22.595 29.302 ( 0.000 -26.761 8.463) 28.067 ======================= Grid point 76 (29/72) ======================= q-point: ( 0.25 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 8.555 13.505 32.802) 36.491 2.124 ( 14.401 13.833 34.576) 39.928 2.617 ( 2.985 20.172 6.146) 21.298 2.833 ( -21.385 3.161 1.477) 21.668 3.519 ( -13.290 4.860 17.714) 22.672 3.636 ( -8.080 6.192 -3.098) 10.640 3.738 ( 18.813 18.515 39.624) 47.611 3.978 ( 12.485 8.595 -0.361) 15.162 4.479 ( 5.234 0.724 -10.628) 11.869 4.572 ( -3.021 -6.748 -17.827) 19.299 4.686 ( 4.363 3.658 -17.493) 18.397 4.915 ( 4.625 -0.680 -12.491) 13.337 4.994 ( 5.326 2.977 -13.149) 14.496 5.295 ( -16.956 0.669 13.470) 21.665 5.469 ( -11.163 2.867 0.121) 11.526 5.680 ( -13.946 0.809 3.934) 14.512 5.820 ( 5.587 3.812 -10.124) 12.175 5.924 ( 2.090 -2.625 -9.264) 9.853 6.079 ( 2.347 -5.056 4.982) 7.476 6.293 ( 6.991 6.532 3.504) 10.189 6.547 ( 4.517 -0.193 1.185) 4.674 6.699 ( 3.433 -2.020 3.930) 5.596 6.889 ( -4.565 1.083 -11.548) 12.465 7.140 ( -1.043 0.376 1.392) 1.779 7.181 ( -4.288 0.275 -5.278) 6.806 7.250 ( -1.065 -1.726 -0.617) 2.120 7.377 ( 3.077 -3.447 -7.100) 8.471 7.481 ( 8.781 2.287 -0.601) 9.094 7.576 ( -4.283 -8.283 -4.947) 10.556 7.834 ( 1.057 1.352 -0.962) 1.967 7.865 ( -0.856 6.360 2.234) 6.795 7.976 ( 0.229 2.100 -1.530) 2.609 8.209 ( 0.839 0.273 -9.913) 9.952 8.439 ( -6.421 -7.404 -6.134) 11.562 8.523 ( -0.057 -4.707 -3.144) 5.661 8.583 ( -2.207 -5.634 -8.804) 10.683 8.690 ( -0.463 -2.954 -6.125) 6.816 8.773 ( -2.230 -4.800 -7.008) 8.782 8.870 ( 3.966 2.095 -0.195) 4.490 8.961 ( 2.504 6.702 -5.056) 8.761 8.984 ( 1.960 2.858 -4.207) 5.450 9.410 ( -6.681 -5.456 3.032) 9.144 9.438 ( 5.153 -2.544 -0.954) 5.826 9.538 ( -2.746 5.284 2.662) 6.523 9.681 ( 9.355 5.338 -8.468) 13.701 10.163 ( -2.881 1.113 -22.024) 22.239 10.691 ( 5.535 -6.639 -0.324) 8.650 10.999 ( -4.073 -18.273 1.002) 18.749 11.568 ( 3.530 9.034 5.362) 11.082 11.734 ( -1.662 11.600 1.027) 11.763 12.083 ( 0.126 -1.247 7.352) 7.458 12.179 ( -0.326 -8.886 12.571) 15.398 12.369 ( 1.923 1.538 16.325) 16.509 12.664 ( -6.289 3.929 10.272) 12.669 12.809 ( 5.033 -4.920 11.526) 13.505 13.113 ( -2.157 -6.861 7.431) 10.341 13.980 ( 0.503 1.550 3.473) 3.836 14.050 ( -1.859 8.841 -3.748) 9.781 14.533 ( 0.474 1.854 -5.790) 6.098 14.571 ( 0.387 1.154 -7.794) 7.889 15.036 ( 3.581 3.406 -4.470) 6.663 15.237 ( -3.694 -0.337 -15.248) 15.693 15.626 ( 1.042 -5.607 -9.386) 10.983 15.685 ( -1.140 -3.821 -9.570) 10.368 16.079 ( 2.956 2.277 1.848) 4.164 16.329 ( 4.157 -1.167 -0.093) 4.318 16.394 ( -9.885 -4.099 4.559) 11.631 16.552 ( -3.262 -3.721 -0.007) 4.948 23.731 ( 0.467 1.287 1.315) 1.899 23.750 ( -0.040 0.374 0.850) 0.929 23.800 ( 2.946 -0.231 1.601) 3.361 23.942 ( -2.168 -0.989 1.317) 2.723 24.659 ( 1.509 -1.618 1.526) 2.688 24.771 ( -0.847 -3.575 2.344) 4.358 24.941 ( 7.017 -8.254 1.590) 10.950 25.155 ( -2.283 -7.744 1.936) 8.302 25.564 ( 10.913 21.647 -12.362) 27.212 25.726 ( 1.801 11.596 -4.678) 12.633 25.905 ( -0.308 10.116 -6.181) 11.859 26.289 ( -9.482 7.335 -18.595) 22.124 27.491 ( 1.322 2.112 7.787) 8.176 27.614 ( -3.609 -0.822 9.228) 9.943 28.177 ( 12.892 -6.277 22.235) 26.458 29.033 ( -20.391 -19.769 15.617) 32.411 ======================= Grid point 77 (30/72) ======================= q-point: (-0.50 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -19.569 9.259 21.127) 30.249 2.329 ( 19.569 9.259 21.127) 30.249 2.500 ( -14.730 15.872 20.242) 29.642 2.500 ( 14.730 15.872 20.242) 29.642 3.424 ( -6.896 4.219 1.598) 8.241 3.424 ( 6.896 4.219 1.598) 8.241 4.148 ( -6.045 6.210 3.885) 9.497 4.148 ( 6.045 6.210 3.885) 9.497 4.496 ( -9.346 1.264 -1.088) 9.493 4.496 ( 9.346 1.264 -1.088) 9.493 4.789 ( -10.047 6.803 -5.720) 13.414 4.789 ( 10.047 6.803 -5.720) 13.414 5.190 ( -14.301 1.140 -3.318) 14.725 5.190 ( 14.301 1.140 -3.318) 14.725 5.303 ( -15.443 2.929 -0.627) 15.731 5.303 ( 15.443 2.929 -0.627) 15.731 5.935 ( -1.377 -2.113 -7.469) 7.883 5.935 ( 1.377 -2.113 -7.469) 7.883 6.267 ( -11.608 3.037 -0.816) 12.027 6.267 ( 11.608 3.037 -0.816) 12.027 6.627 ( -4.585 -4.973 -4.108) 7.914 6.627 ( 4.585 -4.973 -4.108) 7.914 6.996 ( -8.214 1.313 -3.358) 8.970 6.996 ( 8.214 1.313 -3.358) 8.970 7.190 ( -2.728 -0.891 0.412) 2.899 7.190 ( 2.728 -0.891 0.412) 2.899 7.472 ( -4.809 -6.256 -5.247) 9.475 7.472 ( 4.809 -6.256 -5.247) 9.475 7.713 ( -9.771 4.470 0.104) 10.746 7.713 ( 9.771 4.470 0.104) 10.746 7.914 ( -3.301 4.248 0.985) 5.469 7.914 ( 3.301 4.248 0.985) 5.469 8.308 ( -6.044 -4.912 -7.151) 10.573 8.308 ( 6.044 -4.912 -7.151) 10.573 8.532 ( -1.665 -5.654 -6.093) 8.478 8.532 ( 1.665 -5.654 -6.093) 8.478 8.717 ( -2.358 -5.690 -6.908) 9.255 8.717 ( 2.358 -5.690 -6.908) 9.255 9.000 ( -0.309 5.381 -4.330) 6.913 9.000 ( 0.309 5.381 -4.330) 6.913 9.086 ( -13.443 0.828 -0.046) 13.468 9.086 ( 13.443 0.828 -0.046) 13.468 9.507 ( -0.795 3.057 1.859) 3.665 9.507 ( 0.795 3.057 1.859) 3.665 9.997 ( -12.263 -1.921 -17.155) 21.174 9.997 ( 12.263 -1.921 -17.155) 21.174 10.855 ( -8.055 -12.359 0.240) 14.754 10.855 ( 8.055 -12.359 0.240) 14.754 11.657 ( -4.269 12.232 3.649) 13.460 11.657 ( 4.269 12.232 3.649) 13.460 12.142 ( -3.136 -6.050 9.612) 11.782 12.142 ( 3.136 -6.050 9.612) 11.782 12.469 ( -7.480 6.007 15.474) 18.206 12.469 ( 7.480 6.007 15.474) 18.206 12.991 ( -8.034 -8.434 8.245) 14.271 12.991 ( 8.034 -8.434 8.245) 14.271 14.004 ( -1.735 4.435 1.797) 5.091 14.004 ( 1.735 4.435 1.797) 5.091 14.561 ( -1.266 1.377 -8.250) 8.459 14.561 ( 1.266 1.377 -8.250) 8.459 15.136 ( -4.935 1.831 -10.579) 11.816 15.136 ( 4.935 1.831 -10.579) 11.816 15.655 ( -1.459 -4.771 -9.249) 10.509 15.655 ( 1.459 -4.771 -9.249) 10.509 16.189 ( -7.154 0.381 4.456) 8.437 16.189 ( 7.154 0.381 4.456) 8.437 16.448 ( -5.508 -2.243 -0.690) 5.987 16.448 ( 5.508 -2.243 -0.690) 5.987 23.743 ( -0.504 0.933 1.009) 1.464 23.743 ( 0.504 0.933 1.009) 1.464 23.876 ( -3.484 -0.656 1.516) 3.856 23.876 ( 3.484 -0.656 1.516) 3.856 24.716 ( -3.105 -2.487 2.423) 4.658 24.716 ( 3.105 -2.487 2.423) 4.658 25.078 ( -4.663 -7.868 1.722) 9.307 25.078 ( 4.663 -7.868 1.722) 9.307 25.749 ( -1.873 9.475 -7.986) 12.532 25.749 ( 1.873 9.475 -7.986) 12.532 26.018 ( -12.367 13.448 -15.319) 23.842 26.018 ( 12.367 13.448 -15.319) 23.842 27.538 ( -2.887 0.633 8.228) 8.742 27.538 ( 2.887 0.633 8.228) 8.742 28.554 ( -20.205 -10.865 21.734) 31.602 28.554 ( 20.205 -10.865 21.734) 31.602 ======================= Grid point 80 (31/72) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 0.000 24.629 27.934) 37.241 2.363 ( 0.000 24.154 27.546) 36.636 3.050 ( 0.000 20.333 0.299) 20.335 3.123 ( 0.000 3.074 -5.643) 6.426 3.802 ( 0.000 -3.356 14.516) 14.899 3.827 ( 0.000 -8.659 -0.113) 8.660 3.924 ( 0.000 17.820 10.316) 20.591 4.211 ( 0.000 -19.910 -3.812) 20.272 4.317 ( 0.000 43.335 44.879) 62.387 4.637 ( 0.000 16.817 -1.880) 16.922 4.667 ( 0.000 -8.182 -13.456) 15.749 4.820 ( 0.000 -2.323 -14.816) 14.997 4.943 ( 0.000 5.305 -29.121) 29.600 5.359 ( 0.000 -6.453 -6.623) 9.247 5.600 ( 0.000 -15.559 13.569) 20.644 5.738 ( 0.000 4.550 -6.609) 8.024 5.876 ( 0.000 7.383 -3.872) 8.337 5.889 ( 0.000 7.779 -10.416) 13.001 6.269 ( 0.000 12.023 -0.977) 12.063 6.420 ( 0.000 -1.461 5.871) 6.050 6.492 ( 0.000 11.440 11.218) 16.022 6.681 ( 0.000 4.862 4.162) 6.400 6.878 ( 0.000 -21.414 10.079) 23.667 7.032 ( 0.000 -0.662 -6.144) 6.179 7.155 ( 0.000 0.203 -3.970) 3.975 7.308 ( 0.000 1.192 -11.617) 11.678 7.312 ( 0.000 -3.905 -5.577) 6.808 7.466 ( 0.000 -2.581 -5.857) 6.400 7.490 ( 0.000 3.557 -3.744) 5.165 7.792 ( 0.000 0.767 -2.357) 2.479 7.849 ( 0.000 -2.154 -0.107) 2.156 8.098 ( 0.000 -9.366 -8.170) 12.429 8.137 ( 0.000 10.593 -3.990) 11.320 8.342 ( 0.000 -9.168 -2.672) 9.549 8.444 ( 0.000 -7.708 -10.789) 13.260 8.556 ( 0.000 -2.430 -15.017) 15.213 8.696 ( 0.000 -0.300 -8.520) 8.526 8.800 ( 0.000 -1.241 -8.158) 8.252 8.876 ( 0.000 -4.378 -1.519) 4.634 8.910 ( 0.000 -1.775 -4.894) 5.206 9.050 ( 0.000 1.395 2.420) 2.793 9.107 ( 0.000 10.904 2.459) 11.178 9.477 ( 0.000 -8.867 3.505) 9.535 9.574 ( 0.000 -1.152 9.086) 9.159 9.790 ( 0.000 7.684 -5.929) 9.705 10.290 ( 0.000 2.911 -20.705) 20.908 10.508 ( 0.000 -5.187 -5.777) 7.764 10.650 ( 0.000 -15.335 -0.892) 15.361 11.688 ( 0.000 8.105 8.997) 12.110 11.926 ( 0.000 7.331 5.740) 9.311 12.002 ( 0.000 -4.068 14.602) 15.158 12.141 ( 0.000 0.686 10.114) 10.137 12.351 ( 0.000 -0.995 14.723) 14.757 12.418 ( 0.000 -10.110 6.505) 12.022 12.925 ( 0.000 -0.091 17.364) 17.365 12.995 ( 0.000 -6.027 4.841) 7.731 14.037 ( 0.000 5.741 2.195) 6.146 14.345 ( 0.000 12.133 -16.177) 20.221 14.547 ( 0.000 -1.473 -5.169) 5.375 14.602 ( 0.000 2.505 -4.726) 5.349 15.093 ( 0.000 5.295 -5.476) 7.617 15.256 ( 0.000 -0.726 -15.164) 15.181 15.464 ( 0.000 -6.853 -11.073) 13.022 15.595 ( 0.000 -6.364 -11.066) 12.765 16.110 ( 0.000 2.932 -0.119) 2.935 16.253 ( 0.000 -1.685 0.450) 1.744 16.394 ( 0.000 -4.500 5.913) 7.431 16.490 ( 0.000 -4.083 -0.455) 4.108 23.752 ( 0.000 0.191 1.038) 1.056 23.756 ( 0.000 0.752 2.309) 2.428 23.778 ( 0.000 2.023 0.821) 2.184 23.936 ( 0.000 -1.736 0.916) 1.963 24.624 ( 0.000 -1.722 0.917) 1.951 24.648 ( 0.000 -3.296 0.701) 3.369 24.778 ( 0.000 -3.104 5.608) 6.410 24.980 ( 0.000 -9.261 3.636) 9.949 25.951 ( 0.000 19.682 -15.716) 25.187 26.030 ( 0.000 16.061 -6.955) 17.502 26.120 ( 0.000 9.311 -8.310) 12.480 26.503 ( 0.000 3.487 -16.745) 17.104 27.582 ( 0.000 7.037 10.508) 12.646 27.624 ( 0.000 -1.737 11.514) 11.645 27.889 ( 0.000 -6.732 20.001) 21.104 28.701 ( 0.000 -27.099 17.847) 32.448 ======================= Grid point 81 (32/72) ======================= q-point: ( 0.25 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 4.724 21.565 26.166) 34.235 2.519 ( 13.171 22.940 23.601) 35.451 2.954 ( -13.873 7.887 4.830) 16.673 3.084 ( 1.378 19.194 0.381) 19.247 3.570 ( -15.572 1.260 17.124) 23.179 3.676 ( -9.850 -5.772 1.223) 11.482 4.033 ( 8.033 13.335 4.532) 16.214 4.232 ( 4.908 -20.033 -7.417) 21.919 4.452 ( 1.014 21.109 21.387) 30.067 4.609 ( 0.119 13.284 -13.218) 18.740 4.686 ( -2.087 -6.950 -8.740) 11.360 4.916 ( 15.510 5.362 2.280) 16.568 5.114 ( 11.449 7.921 -15.775) 21.040 5.273 ( -6.257 -4.255 -4.528) 8.818 5.629 ( -9.444 11.434 1.081) 14.869 5.757 ( 2.557 6.757 -0.025) 7.225 5.804 ( 0.922 -7.478 3.196) 8.184 5.953 ( 0.385 5.777 -8.640) 10.401 6.145 ( -3.968 14.411 3.196) 15.286 6.416 ( 1.568 0.296 1.927) 2.502 6.492 ( 2.646 1.440 4.575) 5.478 6.701 ( -7.162 0.572 -0.150) 7.187 6.887 ( 0.906 -7.202 -2.319) 7.620 7.014 ( 3.726 -7.994 1.015) 8.878 7.144 ( -0.090 -4.234 -0.015) 4.235 7.243 ( -7.925 1.949 -8.403) 11.714 7.309 ( -2.157 -3.720 -7.719) 8.836 7.395 ( -0.704 -7.656 -6.062) 9.790 7.589 ( 7.394 6.549 1.094) 9.938 7.883 ( 6.215 1.559 0.343) 6.417 7.905 ( 3.524 -0.500 -1.353) 3.807 8.082 ( -6.228 7.595 -2.166) 10.058 8.122 ( 1.722 -7.718 -7.840) 11.135 8.276 ( -4.753 -6.909 -5.897) 10.251 8.403 ( -2.495 -7.057 -7.710) 10.746 8.471 ( -3.750 -3.863 -11.806) 12.975 8.636 ( -1.617 -2.273 -6.044) 6.657 8.742 ( -4.172 2.697 -6.898) 8.500 8.921 ( 4.827 2.097 -2.972) 6.044 9.023 ( 4.067 -0.912 -4.386) 6.051 9.128 ( 0.812 8.586 0.092) 8.625 9.201 ( 6.741 -10.371 1.193) 12.427 9.379 ( -4.220 -4.308 0.163) 6.033 9.554 ( -2.478 -3.575 5.720) 7.186 9.839 ( 5.454 8.639 -8.677) 13.404 10.222 ( -6.065 3.450 -20.475) 21.632 10.535 ( 2.224 -7.074 -4.450) 8.648 10.635 ( -1.347 -15.342 -0.518) 15.409 11.765 ( 5.502 8.056 8.423) 12.889 11.931 ( -0.075 7.124 6.576) 9.695 12.023 ( 1.518 -3.161 13.645) 14.089 12.089 ( -3.187 -0.283 10.276) 10.762 12.389 ( 4.759 -0.096 14.075) 14.858 12.539 ( 7.692 -8.758 7.879) 14.069 12.825 ( -7.238 1.148 14.855) 16.564 12.950 ( -4.645 -7.538 6.015) 10.704 14.063 ( 2.333 6.544 1.353) 7.078 14.273 ( -5.624 10.953 -10.020) 15.875 14.548 ( 0.758 -1.451 -4.722) 4.998 14.602 ( -0.448 1.487 -7.474) 7.634 15.126 ( 2.577 4.904 -7.588) 9.395 15.238 ( -1.562 0.621 -14.293) 14.392 15.485 ( 1.668 -6.751 -10.757) 12.809 15.575 ( -1.648 -6.346 -10.633) 12.492 16.133 ( 2.090 2.600 0.701) 3.409 16.288 ( 2.053 -2.262 1.924) 3.611 16.327 ( -3.971 -1.839 3.045) 5.332 16.465 ( -2.507 -4.283 -0.057) 4.964 23.759 ( 0.603 0.741 1.398) 1.693 23.772 ( 0.292 2.010 1.014) 2.270 23.796 ( 2.197 -0.063 1.600) 2.719 23.915 ( -1.834 -1.512 1.108) 2.622 24.624 ( 1.279 -1.330 1.836) 2.603 24.703 ( 1.057 -2.650 2.569) 3.839 24.790 ( 2.828 -5.516 3.186) 6.969 24.962 ( -1.812 -9.093 3.142) 9.789 25.990 ( 2.480 16.695 -13.651) 21.708 26.034 ( 0.206 15.380 -8.288) 17.472 26.139 ( 2.715 10.331 -10.076) 14.684 26.435 ( -5.821 5.104 -16.577) 18.296 27.562 ( -0.543 3.862 10.900) 11.577 27.615 ( -1.359 2.541 11.033) 11.403 28.002 ( 9.254 -9.581 20.179) 24.179 28.559 ( -11.377 -22.651 19.212) 31.805 ======================= Grid point 82 (33/72) ======================= q-point: (-0.50 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( -13.944 15.380 18.344) 27.703 2.603 ( 13.944 15.380 18.344) 27.703 2.901 ( -17.302 21.015 14.604) 30.891 2.901 ( 17.302 21.015 14.604) 30.891 3.460 ( -6.924 -3.606 5.919) 9.797 3.460 ( 6.924 -3.606 5.919) 9.797 4.259 ( -11.123 8.357 -2.835) 14.199 4.259 ( 11.123 8.357 -2.835) 14.199 4.422 ( -10.411 -14.332 -13.242) 22.117 4.422 ( 10.411 -14.332 -13.242) 22.117 5.000 ( -15.913 8.464 6.933) 19.312 5.000 ( 15.913 8.464 6.933) 19.312 5.258 ( -10.822 12.983 -0.756) 16.919 5.258 ( 10.822 12.983 -0.756) 16.919 5.512 ( -11.755 12.696 1.699) 17.386 5.512 ( 11.755 12.696 1.699) 17.386 5.920 ( -2.276 1.151 -4.070) 4.803 5.920 ( 2.276 1.151 -4.070) 4.803 6.324 ( -12.768 2.834 0.723) 13.099 6.324 ( 12.768 2.834 0.723) 13.099 6.538 ( -1.538 -2.394 -1.647) 3.287 6.538 ( 1.538 -2.394 -1.647) 3.287 7.006 ( -7.587 -3.389 -6.917) 10.812 7.006 ( 7.587 -3.389 -6.917) 10.812 7.122 ( -2.164 -3.881 1.389) 4.656 7.122 ( 2.164 -3.881 1.389) 4.656 7.331 ( -3.444 -7.178 -5.618) 9.744 7.331 ( 3.444 -7.178 -5.618) 9.744 7.822 ( -11.410 4.684 3.257) 12.756 7.822 ( 11.410 4.684 3.257) 12.756 7.980 ( -1.278 1.874 0.079) 2.270 7.980 ( 1.278 1.874 0.079) 2.270 8.189 ( -4.083 -4.953 -8.253) 10.455 8.189 ( 4.083 -4.953 -8.253) 10.455 8.391 ( -2.255 -6.421 -9.694) 11.844 8.391 ( 2.255 -6.421 -9.694) 11.844 8.656 ( -2.906 0.279 -5.782) 6.477 8.656 ( 2.906 0.279 -5.782) 6.477 9.061 ( -5.029 -1.327 0.051) 5.201 9.061 ( 5.029 -1.327 0.051) 5.201 9.129 ( -2.654 4.106 -3.354) 5.929 9.129 ( 2.654 4.106 -3.354) 5.929 9.465 ( -5.491 -6.936 1.561) 8.983 9.465 ( 5.491 -6.936 1.561) 8.983 10.032 ( -10.121 5.378 -16.577) 20.153 10.032 ( 10.121 5.378 -16.577) 20.153 10.592 ( -2.455 -11.853 -2.016) 12.272 10.592 ( 2.455 -11.853 -2.016) 12.272 11.882 ( -4.358 7.981 7.969) 12.091 11.882 ( 4.358 7.981 7.969) 12.091 12.049 ( -0.756 -2.422 11.214) 11.498 12.049 ( 0.756 -2.422 11.214) 11.498 12.553 ( -8.237 1.760 14.977) 17.183 12.553 ( 8.237 1.760 14.977) 17.183 12.801 ( -7.225 -8.167 6.260) 12.574 12.801 ( 7.225 -8.167 6.260) 12.574 14.145 ( -4.991 8.550 -2.173) 10.136 14.145 ( 4.991 8.550 -2.173) 10.136 14.578 ( -1.499 -0.495 -6.804) 6.984 14.578 ( 1.499 -0.495 -6.804) 6.984 15.189 ( -2.696 3.195 -11.582) 12.313 15.189 ( 2.696 3.195 -11.582) 12.313 15.530 ( -2.206 -6.469 -10.285) 12.349 15.530 ( 2.206 -6.469 -10.285) 12.349 16.205 ( -4.392 1.234 2.950) 5.433 16.205 ( 4.392 1.234 2.950) 5.433 16.385 ( -4.232 -3.456 -0.294) 5.471 16.385 ( 4.232 -3.456 -0.294) 5.471 23.770 ( -0.329 1.531 1.106) 1.918 23.770 ( 0.329 1.531 1.106) 1.918 23.859 ( -2.966 -0.934 1.484) 3.445 23.859 ( 2.966 -0.934 1.484) 3.445 24.671 ( -2.447 -1.325 3.305) 4.321 24.671 ( 2.447 -1.325 3.305) 4.321 24.892 ( -4.444 -8.419 2.066) 9.741 24.892 ( 4.444 -8.419 2.066) 9.741 26.026 ( -0.922 14.050 -9.455) 16.961 26.026 ( 0.922 14.050 -9.455) 16.961 26.270 ( -7.919 9.128 -15.270) 19.474 26.270 ( 7.919 9.128 -15.270) 19.474 27.576 ( -1.591 3.414 10.880) 11.513 27.576 ( 1.591 3.414 10.880) 11.513 28.265 ( -13.491 -15.117 20.405) 28.755 28.265 ( 13.491 -15.117 20.405) 28.755 ======================= Grid point 85 (34/72) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 0.000 26.829 19.241) 33.015 2.939 ( 0.000 28.974 13.535) 31.980 3.213 ( 0.000 4.088 2.040) 4.569 3.281 ( 0.000 1.724 4.702) 5.009 3.471 ( 0.000 -22.174 11.305) 24.889 3.546 ( 0.000 -25.462 0.846) 25.476 4.032 ( 0.000 9.404 5.445) 10.867 4.345 ( 0.000 -16.761 -7.977) 18.563 4.413 ( 0.000 25.701 11.856) 28.304 4.804 ( 0.000 -3.273 -8.779) 9.369 4.927 ( 0.000 9.129 -4.899) 10.360 4.997 ( 0.000 -0.162 -24.548) 24.548 5.178 ( 0.000 -13.834 4.470) 14.538 5.197 ( 0.000 -7.841 -5.479) 9.566 5.315 ( 0.000 40.761 35.223) 53.871 5.897 ( 0.000 10.108 -7.504) 12.589 5.974 ( 0.000 -8.369 0.805) 8.407 6.163 ( 0.000 13.481 -8.073) 15.713 6.173 ( 0.000 -16.674 11.135) 20.050 6.390 ( 0.000 -15.231 -1.574) 15.312 6.636 ( 0.000 10.742 1.168) 10.805 6.680 ( 0.000 4.771 6.154) 7.787 6.771 ( 0.000 4.759 3.538) 5.930 6.926 ( 0.000 -7.708 2.706) 8.169 7.173 ( 0.000 -4.528 -5.930) 7.461 7.185 ( 0.000 -2.057 -11.076) 11.265 7.327 ( 0.000 5.292 -10.016) 11.328 7.454 ( 0.000 -3.084 -8.908) 9.427 7.601 ( 0.000 6.533 -1.441) 6.690 7.756 ( 0.000 -7.176 -2.022) 7.456 7.850 ( 0.000 4.031 -4.689) 6.184 7.941 ( 0.000 -4.819 -4.837) 6.827 8.223 ( 0.000 -0.850 -3.298) 3.406 8.253 ( 0.000 -1.888 -3.949) 4.377 8.402 ( 0.000 6.151 -13.538) 14.870 8.486 ( 0.000 -2.266 -13.014) 13.210 8.613 ( 0.000 -5.852 -8.400) 10.237 8.631 ( 0.000 -8.590 -4.322) 9.616 8.921 ( 0.000 3.109 -4.143) 5.180 8.926 ( 0.000 1.799 -4.665) 5.000 9.089 ( 0.000 3.372 2.756) 4.355 9.233 ( 0.000 -7.727 4.290) 8.838 9.365 ( 0.000 7.021 3.561) 7.872 9.506 ( 0.000 -4.962 6.403) 8.100 9.978 ( 0.000 9.769 -4.961) 10.957 10.200 ( 0.000 -10.209 -5.688) 11.686 10.440 ( 0.000 -0.915 -10.521) 10.561 10.462 ( 0.000 -3.019 -12.976) 13.323 11.839 ( 0.000 5.701 12.956) 14.155 11.922 ( 0.000 -2.436 15.339) 15.531 12.113 ( 0.000 7.145 12.546) 14.438 12.150 ( 0.000 0.500 10.842) 10.853 12.247 ( 0.000 -4.643 3.467) 5.795 12.294 ( 0.000 -4.630 10.701) 11.660 12.896 ( 0.000 -1.564 12.844) 12.939 12.897 ( 0.000 -2.347 6.944) 7.330 14.211 ( 0.000 9.790 -1.080) 9.850 14.406 ( 0.000 -7.054 -4.363) 8.294 14.586 ( 0.000 5.245 -11.013) 12.198 14.637 ( 0.000 0.240 -6.508) 6.512 15.216 ( 0.000 5.733 -9.703) 11.270 15.257 ( 0.000 0.597 -12.661) 12.675 15.359 ( 0.000 -2.116 -12.729) 12.903 15.439 ( 0.000 -7.683 -12.966) 15.071 16.166 ( 0.000 2.353 -0.390) 2.385 16.212 ( 0.000 -2.040 0.072) 2.041 16.358 ( 0.000 0.641 3.923) 3.975 16.406 ( 0.000 -3.498 1.559) 3.830 23.758 ( 0.000 0.258 1.545) 1.566 23.761 ( 0.000 -0.028 2.003) 2.003 23.836 ( 0.000 2.902 0.722) 2.991 23.893 ( 0.000 -2.367 0.730) 2.477 24.595 ( 0.000 -0.797 0.829) 1.151 24.598 ( 0.000 -1.242 0.788) 1.471 24.750 ( 0.000 0.752 6.042) 6.089 24.817 ( 0.000 -5.581 5.318) 7.709 26.231 ( 0.000 6.754 -14.656) 16.137 26.259 ( 0.000 3.500 -11.409) 11.934 26.343 ( 0.000 11.816 -10.534) 15.829 26.510 ( 0.000 -3.498 -13.975) 14.406 27.621 ( 0.000 1.936 14.252) 14.383 27.696 ( 0.000 -2.734 15.734) 15.970 27.848 ( 0.000 10.072 15.869) 18.796 28.193 ( 0.000 -20.417 17.855) 27.123 ======================= Grid point 86 (35/72) ======================= q-point: ( 0.25 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( -0.948 22.737 18.077) 29.063 3.069 ( 10.165 26.748 10.095) 30.343 3.129 ( -7.332 7.720 7.398) 12.965 3.243 ( -1.638 -3.275 6.218) 7.216 3.385 ( -6.201 -17.736 10.672) 21.608 3.635 ( 5.433 -15.754 0.598) 16.676 3.851 ( -12.458 6.628 7.057) 15.777 4.232 ( -9.522 -17.623 -0.506) 20.038 4.478 ( 3.930 20.323 1.291) 20.739 4.714 ( -7.154 6.295 -14.294) 17.179 4.842 ( 1.576 -2.351 -11.440) 11.785 4.957 ( -2.096 -17.407 -0.211) 17.534 5.346 ( 14.960 11.648 -7.662) 20.449 5.471 ( 12.916 33.883 26.076) 44.664 5.566 ( 16.430 -9.380 -0.824) 18.937 5.864 ( -2.428 11.953 -5.560) 13.404 5.980 ( -0.614 -6.369 -2.734) 6.958 6.100 ( -0.055 3.650 -0.235) 3.658 6.265 ( 0.014 -0.273 9.196) 9.200 6.442 ( 2.919 -6.510 -2.086) 7.434 6.536 ( -5.581 5.730 3.188) 8.611 6.642 ( 0.311 -2.959 0.802) 3.081 6.727 ( -6.575 3.776 2.461) 7.972 6.893 ( -1.796 -8.345 1.965) 8.759 7.093 ( -2.194 1.158 -7.411) 7.815 7.180 ( -1.648 -6.406 -6.074) 8.980 7.267 ( -8.875 -0.756 -7.840) 11.866 7.281 ( -5.287 -2.194 -8.463) 10.217 7.737 ( 6.617 6.566 0.359) 9.329 7.846 ( 4.328 -2.961 -1.260) 5.393 7.922 ( 5.812 -0.789 -0.945) 5.941 7.966 ( 2.467 -5.336 -3.308) 6.746 8.160 ( -5.067 1.854 -6.117) 8.156 8.241 ( -1.278 -4.063 -6.422) 7.706 8.321 ( -5.791 5.670 -11.990) 14.472 8.407 ( -5.024 -2.184 -13.350) 14.431 8.611 ( 3.569 1.788 -4.308) 5.873 8.777 ( 6.708 -9.287 -5.502) 12.709 8.889 ( -2.126 2.465 -2.963) 4.402 8.957 ( 1.746 -0.830 -1.850) 2.676 9.132 ( 3.387 1.582 0.767) 3.816 9.227 ( 0.470 -6.067 0.947) 6.159 9.321 ( -3.822 6.214 1.090) 7.376 9.451 ( -4.924 -5.366 3.683) 8.162 10.034 ( 5.085 9.606 -7.014) 12.936 10.224 ( 1.625 -5.921 -8.241) 10.276 10.401 ( -4.552 -3.977 -10.791) 12.369 10.418 ( -1.967 -3.599 -9.522) 10.368 11.892 ( 4.011 4.239 12.381) 13.687 11.956 ( 2.638 -1.943 14.704) 15.065 12.071 ( -2.002 3.164 12.361) 12.916 12.097 ( -4.057 0.541 12.416) 13.073 12.365 ( 9.244 -0.498 6.804) 11.489 12.411 ( 8.410 -3.649 7.762) 12.012 12.816 ( -6.625 -1.013 11.222) 13.071 12.829 ( -6.196 -3.091 7.252) 10.027 14.245 ( 3.072 9.800 -1.750) 10.419 14.426 ( 1.139 -3.908 -5.527) 6.864 14.505 ( -5.162 4.237 -6.750) 9.495 14.600 ( -3.296 -2.266 -6.874) 7.953 15.244 ( 1.914 5.811 -10.604) 12.243 15.269 ( 0.749 2.220 -12.803) 13.016 15.367 ( 0.768 -3.729 -12.275) 12.852 15.425 ( -1.136 -7.263 -12.437) 14.447 16.187 ( 1.830 2.497 0.162) 3.100 16.240 ( 2.313 -2.432 0.278) 3.367 16.321 ( -2.911 1.382 3.049) 4.436 16.378 ( -2.403 -3.675 1.336) 4.590 23.774 ( 1.290 0.662 1.531) 2.109 23.785 ( 1.920 -0.379 1.773) 2.641 23.828 ( -0.668 2.479 0.879) 2.713 23.877 ( -1.344 -2.051 0.944) 2.628 24.614 ( 2.104 0.529 1.668) 2.736 24.649 ( 3.420 -2.525 1.291) 4.443 24.733 ( -1.468 0.505 5.250) 5.474 24.801 ( -1.608 -5.629 4.573) 7.428 26.245 ( 1.143 6.991 -13.126) 14.916 26.289 ( 2.707 2.860 -12.859) 13.449 26.322 ( -1.682 10.941 -10.857) 15.505 26.469 ( -3.465 -2.472 -14.035) 14.666 27.635 ( 1.832 4.819 14.358) 15.255 27.756 ( 2.596 2.186 14.818) 15.201 27.824 ( 0.014 0.872 17.043) 17.065 28.118 ( -6.184 -18.311 17.928) 26.361 ======================= Grid point 87 (36/72) ======================= q-point: (-0.50 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( -7.269 15.661 14.440) 22.508 2.940 ( 7.269 15.661 14.440) 22.508 3.243 ( -4.900 -10.181 6.396) 12.983 3.243 ( 4.900 -10.181 6.396) 12.983 3.415 ( -16.190 22.146 9.914) 29.169 3.415 ( 16.190 22.146 9.914) 29.169 3.949 ( -13.585 -24.983 -0.403) 28.440 3.949 ( 13.585 -24.983 -0.403) 28.440 4.580 ( -5.194 16.917 -6.265) 18.772 4.580 ( 5.194 16.917 -6.265) 18.772 4.911 ( -3.026 -12.614 -7.229) 14.851 4.911 ( 3.026 -12.614 -7.229) 14.851 5.621 ( -6.924 15.074 0.344) 16.591 5.621 ( 6.924 15.074 0.344) 16.591 5.832 ( -4.252 1.932 3.739) 5.983 5.832 ( 4.252 1.932 3.739) 5.983 5.981 ( -8.925 15.647 3.479) 18.347 5.981 ( 8.925 15.647 3.479) 18.347 6.330 ( -10.726 -7.035 2.344) 13.040 6.330 ( 10.726 -7.035 2.344) 13.040 6.567 ( -6.993 6.401 -1.236) 9.560 6.567 ( 6.993 6.401 -1.236) 9.560 6.786 ( -8.569 -13.167 0.547) 15.720 6.786 ( 8.569 -13.167 0.547) 15.720 7.107 ( -3.622 1.281 -5.492) 6.702 7.107 ( 3.622 1.281 -5.492) 6.702 7.181 ( -2.900 -5.933 -5.373) 8.513 7.181 ( 2.900 -5.933 -5.373) 8.513 7.886 ( -5.521 2.352 2.546) 6.519 7.886 ( 5.521 2.352 2.546) 6.519 7.958 ( -3.089 -3.917 -0.050) 4.988 7.958 ( 3.089 -3.917 -0.050) 4.988 8.181 ( -6.098 3.958 -9.709) 12.129 8.181 ( 6.098 3.958 -9.709) 12.129 8.277 ( -5.149 -4.647 -12.687) 14.459 8.277 ( 5.149 -4.647 -12.687) 14.459 8.743 ( -6.512 7.947 -2.907) 10.678 8.743 ( 6.512 7.947 -2.907) 10.678 8.947 ( -3.454 -9.108 -0.638) 9.762 8.947 ( 3.454 -9.108 -0.638) 9.762 9.217 ( -4.488 3.872 -1.512) 6.118 9.217 ( 4.488 3.872 -1.512) 6.118 9.310 ( -6.447 -5.724 -0.537) 8.638 9.310 ( 6.447 -5.724 -0.537) 8.638 10.180 ( -6.458 7.843 -11.794) 15.566 10.180 ( 6.458 7.843 -11.794) 15.566 10.363 ( -2.139 -9.572 -6.864) 11.971 10.363 ( 2.139 -9.572 -6.864) 11.971 11.989 ( -3.679 2.768 12.114) 12.960 11.989 ( 3.679 2.768 12.114) 12.960 12.026 ( -1.557 -0.742 13.749) 13.856 12.026 ( 1.557 -0.742 13.749) 13.856 12.580 ( -3.790 2.128 9.636) 10.571 12.580 ( 3.790 2.128 9.636) 10.571 12.662 ( -2.996 -5.208 6.592) 8.919 12.662 ( 2.996 -5.208 6.592) 8.919 14.345 ( -5.635 9.495 -4.237) 11.826 14.345 ( 5.635 9.495 -4.237) 11.826 14.514 ( -3.721 -5.722 -5.263) 8.619 14.514 ( 3.721 -5.722 -5.263) 8.619 15.275 ( -0.513 4.884 -12.256) 13.203 15.275 ( 0.513 4.884 -12.256) 13.203 15.393 ( -1.521 -6.145 -11.759) 13.354 15.393 ( 1.521 -6.145 -11.759) 13.354 16.245 ( -3.165 2.484 1.682) 4.360 16.245 ( 3.165 2.484 1.682) 4.360 16.309 ( -3.321 -3.452 0.558) 4.823 16.309 ( 3.321 -3.452 0.558) 4.823 23.805 ( -1.274 1.609 1.241) 2.398 23.805 ( 1.274 1.609 1.241) 2.398 23.836 ( -2.217 -1.270 1.382) 2.905 23.836 ( 2.217 -1.270 1.382) 2.905 24.672 ( -2.481 1.570 3.407) 4.498 24.672 ( 2.481 1.570 3.407) 4.498 24.744 ( -3.219 -5.247 2.903) 6.806 24.744 ( 3.219 -5.247 2.903) 6.806 26.279 ( -1.884 8.791 -11.668) 14.730 26.279 ( 1.884 8.791 -11.668) 14.730 26.374 ( -4.517 0.244 -13.926) 14.642 26.374 ( 4.517 0.244 -13.926) 14.642 27.704 ( -3.884 8.900 14.486) 17.440 27.704 ( 3.884 8.900 14.486) 17.440 27.950 ( -7.963 -13.782 17.795) 23.875 27.950 ( 7.963 -13.782 17.795) 23.875 ======================= Grid point 105 (37/72) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 0.000 0.000 4.399) 4.399 2.537 ( 0.000 0.000 34.401) 34.401 2.625 ( 0.000 0.000 39.389) 39.389 2.991 ( 0.000 0.000 -3.169) 3.169 3.356 ( 0.000 0.000 -15.538) 15.538 3.657 ( 0.000 0.000 2.935) 2.935 3.991 ( 0.000 0.000 -28.779) 28.779 4.012 ( 0.000 0.000 -9.677) 9.677 4.327 ( 0.000 0.000 18.070) 18.070 4.409 ( 0.000 0.000 25.760) 25.760 4.488 ( 0.000 0.000 -12.606) 12.606 4.529 ( 0.000 0.000 10.434) 10.434 4.558 ( 0.000 0.000 -12.155) 12.155 5.235 ( 0.000 0.000 -13.881) 13.881 5.333 ( 0.000 0.000 -17.256) 17.256 5.666 ( 0.000 0.000 -10.789) 10.789 5.768 ( 0.000 0.000 -9.752) 9.752 6.249 ( 0.000 0.000 13.164) 13.164 6.276 ( 0.000 0.000 17.108) 17.108 6.512 ( 0.000 0.000 18.978) 18.978 6.644 ( 0.000 0.000 6.362) 6.362 6.673 ( 0.000 0.000 15.688) 15.688 6.696 ( 0.000 0.000 -13.417) 13.417 7.075 ( 0.000 0.000 -13.239) 13.239 7.122 ( 0.000 0.000 -4.159) 4.159 7.210 ( 0.000 0.000 -7.148) 7.148 7.246 ( 0.000 0.000 2.908) 2.908 7.313 ( 0.000 0.000 0.271) 0.271 7.684 ( 0.000 0.000 -9.851) 9.851 7.804 ( 0.000 0.000 -7.111) 7.111 7.808 ( 0.000 0.000 -6.488) 6.488 7.846 ( 0.000 0.000 4.625) 4.625 7.960 ( 0.000 0.000 0.669) 0.669 8.441 ( 0.000 0.000 -6.745) 6.745 8.456 ( 0.000 0.000 -11.381) 11.381 8.556 ( 0.000 0.000 -5.582) 5.582 8.602 ( 0.000 0.000 -8.411) 8.411 8.726 ( 0.000 0.000 -10.124) 10.124 8.742 ( 0.000 0.000 -4.690) 4.690 8.769 ( 0.000 0.000 -3.423) 3.423 8.888 ( 0.000 0.000 -7.084) 7.084 9.238 ( 0.000 0.000 2.084) 2.084 9.454 ( 0.000 0.000 2.634) 2.634 9.497 ( 0.000 0.000 0.851) 0.851 9.651 ( 0.000 0.000 -6.217) 6.217 9.844 ( 0.000 0.000 -8.762) 8.762 10.743 ( 0.000 0.000 3.297) 3.297 11.266 ( 0.000 0.000 -7.971) 7.971 11.528 ( 0.000 0.000 3.736) 3.736 11.536 ( 0.000 0.000 2.399) 2.399 12.205 ( 0.000 0.000 3.208) 3.208 12.440 ( 0.000 0.000 -10.061) 10.061 12.678 ( 0.000 0.000 15.078) 15.078 12.682 ( 0.000 0.000 15.678) 15.678 13.154 ( 0.000 0.000 16.438) 16.438 13.329 ( 0.000 0.000 9.431) 9.431 14.047 ( 0.000 0.000 7.001) 7.001 14.087 ( 0.000 0.000 6.822) 6.822 14.424 ( 0.000 0.000 -5.853) 5.853 14.428 ( 0.000 0.000 -5.283) 5.283 14.928 ( 0.000 0.000 -1.045) 1.045 15.007 ( 0.000 0.000 -11.147) 11.147 15.482 ( 0.000 0.000 -11.365) 11.365 15.508 ( 0.000 0.000 -12.799) 12.799 16.035 ( 0.000 0.000 0.313) 0.313 16.222 ( 0.000 0.000 -4.349) 4.349 16.574 ( 0.000 0.000 -0.175) 0.175 16.714 ( 0.000 0.000 0.068) 0.068 23.753 ( 0.000 0.000 2.175) 2.175 23.758 ( 0.000 0.000 0.408) 0.408 23.796 ( 0.000 0.000 1.904) 1.904 23.993 ( 0.000 0.000 -0.161) 0.161 24.696 ( 0.000 0.000 1.127) 1.127 24.763 ( 0.000 0.000 -0.450) 0.450 25.029 ( 0.000 0.000 6.279) 6.279 25.169 ( 0.000 0.000 4.578) 4.578 25.317 ( 0.000 0.000 2.132) 2.132 25.493 ( 0.000 0.000 -3.040) 3.040 25.699 ( 0.000 0.000 -6.219) 6.219 25.959 ( 0.000 0.000 -17.715) 17.715 27.592 ( 0.000 0.000 7.656) 7.656 27.824 ( 0.000 0.000 4.567) 4.567 28.523 ( 0.000 0.000 22.125) 22.125 29.554 ( 0.000 0.000 -5.387) 5.387 ======================= Grid point 106 (38/72) ======================= q-point: ( 0.25 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 9.379 0.000 5.019) 10.638 2.555 ( 2.809 0.000 31.855) 31.978 2.701 ( 4.699 0.000 31.878) 32.223 2.913 ( -7.619 0.000 6.480) 10.002 3.323 ( -1.609 0.000 -10.053) 10.181 3.655 ( 2.155 0.000 -6.173) 6.538 3.732 ( -16.783 0.000 9.153) 19.116 4.034 ( 3.526 0.000 -28.386) 28.604 4.116 ( -16.138 0.000 -23.094) 28.174 4.298 ( -5.523 0.000 -17.668) 18.511 4.655 ( 18.548 0.000 47.657) 51.139 4.777 ( 15.498 0.000 1.791) 15.601 4.880 ( 16.553 0.000 -3.473) 16.914 5.233 ( -1.642 0.000 -13.197) 13.299 5.343 ( 1.365 0.000 -16.291) 16.348 5.781 ( 1.974 0.000 -5.896) 6.218 5.799 ( -3.346 0.000 9.169) 9.761 6.045 ( -13.299 0.000 17.082) 21.648 6.120 ( -9.853 0.000 11.095) 14.838 6.265 ( -1.952 0.000 -2.900) 3.496 6.470 ( -11.275 0.000 -3.403) 11.777 6.778 ( 1.743 0.000 3.304) 3.736 6.887 ( 7.711 0.000 4.499) 8.927 7.063 ( -4.950 0.000 -4.753) 6.863 7.094 ( 1.766 0.000 -9.669) 9.829 7.203 ( -2.359 0.000 -1.395) 2.740 7.313 ( 8.601 0.000 -5.293) 10.099 7.427 ( 7.331 0.000 -0.380) 7.341 7.661 ( -2.191 0.000 -8.307) 8.591 7.686 ( -5.599 0.000 1.632) 5.832 7.856 ( 0.981 0.000 4.039) 4.157 7.940 ( -1.703 0.000 1.298) 2.141 7.986 ( 9.795 0.000 -10.339) 14.242 8.440 ( 0.158 0.000 -7.495) 7.497 8.447 ( -10.381 0.000 -6.973) 12.505 8.458 ( -0.075 0.000 -10.530) 10.530 8.635 ( 4.227 0.000 -5.590) 7.008 8.741 ( 0.024 0.000 -4.341) 4.341 8.747 ( 0.613 0.000 -8.797) 8.818 8.761 ( -0.631 0.000 -3.688) 3.741 8.847 ( 2.470 0.000 -3.447) 4.240 9.428 ( -11.525 0.000 -7.535) 13.770 9.461 ( 0.542 0.000 2.317) 2.380 9.491 ( -0.518 0.000 1.068) 1.187 9.507 ( 12.130 0.000 -2.918) 12.476 9.868 ( -0.465 0.000 -10.293) 10.304 10.810 ( 5.989 0.000 1.612) 6.202 11.202 ( -6.338 0.000 -7.656) 9.939 11.531 ( 0.253 0.000 3.525) 3.534 11.537 ( 0.042 0.000 2.592) 2.592 12.199 ( 3.649 0.000 4.573) 5.851 12.528 ( 0.736 0.000 -3.743) 3.814 12.677 ( -0.061 0.000 15.217) 15.218 12.681 ( -0.115 0.000 15.474) 15.475 13.098 ( 0.390 0.000 11.774) 11.781 13.348 ( -1.355 0.000 7.706) 7.824 14.053 ( 0.512 0.000 6.995) 7.014 14.081 ( -0.475 0.000 6.868) 6.884 14.398 ( -1.600 0.000 -5.188) 5.429 14.416 ( -0.802 0.000 -6.086) 6.138 14.942 ( 0.966 0.000 -2.500) 2.680 14.992 ( -1.185 0.000 -9.268) 9.344 15.486 ( 0.354 0.000 -11.573) 11.579 15.504 ( -0.300 0.000 -12.587) 12.590 16.091 ( 5.046 0.000 1.165) 5.179 16.285 ( 4.866 0.000 -4.074) 6.347 16.492 ( -7.066 0.000 1.691) 7.265 16.618 ( -6.847 0.000 0.744) 6.888 23.748 ( 0.152 0.000 1.498) 1.506 23.767 ( -0.131 0.000 1.590) 1.595 23.828 ( 2.828 0.000 0.899) 2.968 23.968 ( -2.153 0.000 -0.068) 2.154 24.710 ( 2.586 0.000 1.954) 3.241 24.854 ( 1.162 0.000 1.081) 1.587 25.122 ( 12.128 0.000 -1.057) 12.174 25.183 ( 1.241 0.000 4.289) 4.465 25.280 ( -2.576 0.000 2.564) 3.635 25.538 ( 3.288 0.000 -3.576) 4.858 25.677 ( -1.984 0.000 -5.820) 6.149 25.835 ( -10.859 0.000 -16.389) 19.660 27.614 ( 1.919 0.000 7.416) 7.660 27.770 ( -4.044 0.000 5.753) 7.032 28.664 ( 11.672 0.000 18.861) 22.180 29.374 ( -14.497 0.000 0.939) 14.528 ======================= Grid point 107 (39/72) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( -7.435 0.000 11.110) 13.369 2.686 ( 7.435 0.000 11.110) 13.369 2.697 ( -9.525 0.000 22.527) 24.458 2.697 ( 9.525 0.000 22.527) 24.458 3.405 ( -10.457 0.000 8.939) 13.757 3.405 ( 10.457 0.000 8.939) 13.757 3.803 ( -10.914 0.000 -19.140) 22.033 3.803 ( 10.914 0.000 -19.140) 22.033 4.149 ( -6.538 0.000 -25.696) 26.515 4.149 ( 6.538 0.000 -25.696) 26.515 5.094 ( -11.112 0.000 -6.768) 13.011 5.094 ( 11.112 0.000 -6.768) 13.011 5.112 ( -10.204 0.000 16.123) 19.081 5.112 ( 10.204 0.000 16.123) 19.081 5.361 ( -12.556 0.000 16.545) 20.769 5.361 ( 12.556 0.000 16.545) 20.769 5.897 ( -8.490 0.000 3.615) 9.227 5.897 ( 8.490 0.000 3.615) 9.227 6.089 ( -10.835 0.000 -6.220) 12.493 6.089 ( 10.835 0.000 -6.220) 12.493 6.607 ( -15.228 0.000 -2.962) 15.513 6.607 ( 15.228 0.000 -2.962) 15.513 6.987 ( -2.192 0.000 -2.528) 3.346 6.987 ( 2.192 0.000 -2.528) 3.346 7.146 ( -2.641 0.000 -5.341) 5.958 7.146 ( 2.641 0.000 -5.341) 5.958 7.527 ( -8.932 0.000 1.481) 9.054 7.527 ( 8.932 0.000 1.481) 9.054 7.578 ( -5.425 0.000 -4.534) 7.070 7.578 ( 5.425 0.000 -4.534) 7.070 7.892 ( -2.201 0.000 2.711) 3.492 7.892 ( 2.201 0.000 2.711) 3.492 8.214 ( -10.239 0.000 -7.273) 12.559 8.214 ( 10.239 0.000 -7.273) 12.559 8.450 ( -0.574 0.000 -8.933) 8.951 8.450 ( 0.574 0.000 -8.933) 8.951 8.705 ( -2.908 0.000 -7.429) 7.978 8.705 ( 2.908 0.000 -7.429) 7.978 8.747 ( -0.519 0.000 -4.006) 4.039 8.747 ( 0.519 0.000 -4.006) 4.039 9.079 ( -15.110 0.000 -2.923) 15.390 9.079 ( 15.110 0.000 -2.923) 15.390 9.476 ( -0.745 0.000 1.644) 1.805 9.476 ( 0.745 0.000 1.644) 1.805 9.779 ( -8.121 0.000 -10.378) 13.178 9.779 ( 8.121 0.000 -10.378) 13.178 11.000 ( -10.224 0.000 -3.343) 10.757 11.000 ( 10.224 0.000 -3.343) 10.757 11.536 ( -0.161 0.000 3.049) 3.053 11.536 ( 0.161 0.000 3.049) 3.053 12.382 ( -10.505 0.000 5.076) 11.667 12.382 ( 10.505 0.000 5.076) 11.667 12.677 ( -0.121 0.000 15.313) 15.314 12.677 ( 0.121 0.000 15.313) 15.314 13.230 ( -8.162 0.000 5.483) 9.833 13.230 ( 8.162 0.000 5.483) 9.833 14.068 ( -0.698 0.000 6.951) 6.986 14.068 ( 0.698 0.000 6.951) 6.986 14.392 ( -0.924 0.000 -5.897) 5.969 14.392 ( 0.924 0.000 -5.897) 5.969 14.965 ( -1.116 0.000 -5.595) 5.706 14.965 ( 1.116 0.000 -5.595) 5.706 15.495 ( -0.463 0.000 -12.078) 12.087 15.495 ( 0.463 0.000 -12.078) 12.087 16.254 ( -8.736 0.000 1.369) 8.843 16.254 ( 8.736 0.000 1.369) 8.843 16.461 ( -6.523 0.000 0.019) 6.524 16.461 ( 6.523 0.000 0.019) 6.524 23.757 ( -0.554 0.000 1.538) 1.635 23.757 ( 0.554 0.000 1.538) 1.635 23.903 ( -3.457 0.000 0.274) 3.468 23.903 ( 3.457 0.000 0.274) 3.468 24.795 ( -4.317 0.000 2.913) 5.208 24.795 ( 4.317 0.000 2.913) 5.208 25.223 ( -2.283 0.000 3.513) 4.190 25.223 ( 2.283 0.000 3.513) 4.190 25.500 ( -17.991 0.000 -11.764) 21.496 25.500 ( 17.991 0.000 -11.764) 21.496 25.615 ( -3.311 0.000 -4.781) 5.816 25.615 ( 3.311 0.000 -4.781) 5.816 27.678 ( -3.726 0.000 6.833) 7.782 27.678 ( 3.726 0.000 6.833) 7.782 28.999 ( -17.233 0.000 11.457) 20.694 28.999 ( 17.233 0.000 11.457) 20.694 ======================= Grid point 110 (40/72) ======================= q-point: ( 0.00 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( 0.000 18.117 11.640) 21.535 2.648 ( 0.000 10.705 23.529) 25.850 2.727 ( 0.000 8.959 37.907) 38.951 2.994 ( 0.000 2.208 0.465) 2.257 3.533 ( 0.000 12.798 -15.232) 19.894 3.752 ( 0.000 9.242 4.215) 10.158 4.058 ( 0.000 3.973 -21.723) 22.083 4.083 ( 0.000 6.693 -15.072) 16.491 4.293 ( 0.000 -3.114 4.730) 5.663 4.449 ( 0.000 0.114 -12.944) 12.945 4.505 ( 0.000 1.751 1.945) 2.617 4.602 ( 0.000 5.688 -2.977) 6.420 4.747 ( 0.000 20.432 46.562) 50.847 5.210 ( 0.000 -1.644 -15.957) 16.042 5.351 ( 0.000 2.191 -18.986) 19.112 5.608 ( 0.000 -2.123 -9.174) 9.416 5.918 ( 0.000 11.040 -9.259) 14.409 6.059 ( 0.000 -10.077 16.374) 19.227 6.201 ( 0.000 -10.649 11.400) 15.600 6.597 ( 0.000 5.325 11.032) 12.250 6.600 ( 0.000 -3.869 6.658) 7.700 6.707 ( 0.000 2.406 9.063) 9.377 6.730 ( 0.000 4.373 -3.884) 5.849 7.071 ( 0.000 0.143 -11.415) 11.416 7.128 ( 0.000 -6.546 -10.335) 12.234 7.202 ( 0.000 3.144 -9.726) 10.221 7.256 ( 0.000 2.554 2.610) 3.652 7.311 ( 0.000 -1.075 2.097) 2.357 7.540 ( 0.000 -7.152 -1.502) 7.308 7.754 ( 0.000 -3.945 -8.103) 9.012 7.894 ( 0.000 1.214 -2.537) 2.813 7.897 ( 0.000 4.618 2.169) 5.102 8.011 ( 0.000 3.318 -7.327) 8.043 8.311 ( 0.000 -7.220 -10.586) 12.814 8.412 ( 0.000 -5.180 -9.044) 10.423 8.440 ( 0.000 -9.600 -7.962) 12.472 8.626 ( 0.000 -1.351 -8.675) 8.780 8.634 ( 0.000 0.134 -2.560) 2.563 8.819 ( 0.000 0.765 -7.474) 7.513 8.891 ( 0.000 6.208 -3.376) 7.067 8.896 ( 0.000 2.184 -2.659) 3.441 9.106 ( 0.000 -5.902 0.253) 5.908 9.570 ( 0.000 6.039 0.494) 6.059 9.606 ( 0.000 -4.018 -5.198) 6.569 9.619 ( 0.000 10.371 1.698) 10.509 9.831 ( 0.000 -0.371 -10.744) 10.751 10.643 ( 0.000 -8.574 1.794) 8.760 11.039 ( 0.000 -16.198 -2.312) 16.362 11.627 ( 0.000 8.538 4.546) 9.673 11.735 ( 0.000 13.009 -0.308) 13.012 12.238 ( 0.000 2.985 4.155) 5.116 12.319 ( 0.000 -6.490 1.256) 6.610 12.681 ( 0.000 -0.322 15.505) 15.509 12.728 ( 0.000 -0.870 9.123) 9.165 13.181 ( 0.000 2.876 13.973) 14.266 13.265 ( 0.000 -5.819 8.605) 10.388 14.039 ( 0.000 0.454 3.703) 3.730 14.074 ( 0.000 -0.603 6.060) 6.090 14.442 ( 0.000 1.274 -5.450) 5.597 14.455 ( 0.000 2.231 -5.067) 5.537 14.953 ( 0.000 2.032 -1.985) 2.840 15.003 ( 0.000 -0.192 -10.448) 10.450 15.403 ( 0.000 -6.674 -11.354) 13.170 15.469 ( 0.000 -3.702 -12.971) 13.489 16.054 ( 0.000 1.683 -0.080) 1.685 16.226 ( 0.000 0.164 -4.020) 4.024 16.543 ( 0.000 -2.684 -0.520) 2.734 16.623 ( 0.000 -7.149 1.676) 7.343 23.760 ( 0.000 0.840 1.719) 1.914 23.761 ( 0.000 0.280 0.523) 0.594 23.798 ( 0.000 0.153 1.937) 1.943 23.978 ( 0.000 -1.285 -0.199) 1.300 24.679 ( 0.000 -1.453 1.006) 1.767 24.728 ( 0.000 -2.928 -0.032) 2.928 24.978 ( 0.000 -3.718 6.660) 7.628 25.225 ( 0.000 -7.275 2.514) 7.697 25.371 ( 0.000 16.572 0.106) 16.573 25.617 ( 0.000 10.481 -4.650) 11.466 25.793 ( 0.000 7.635 -6.332) 9.919 26.044 ( 0.000 6.571 -16.765) 18.007 27.638 ( 0.000 4.342 8.110) 9.199 27.820 ( 0.000 -0.239 5.651) 5.656 28.457 ( 0.000 -5.975 21.438) 22.255 29.363 ( 0.000 -16.612 -0.874) 16.635 ======================= Grid point 111 (41/72) ======================= q-point: ( 0.25 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 2.338 8.758 27.210) 28.680 2.671 ( 4.548 14.223 4.984) 15.742 2.829 ( 6.954 10.737 31.772) 34.251 2.952 ( -4.329 4.519 6.177) 8.793 3.474 ( -3.245 11.465 -7.862) 14.276 3.744 ( -0.919 8.753 -0.702) 8.830 3.836 ( -13.163 8.134 6.153) 16.652 4.099 ( -0.475 4.445 -25.743) 26.128 4.131 ( -10.779 1.764 -19.021) 21.934 4.269 ( -5.360 -1.140 -13.108) 14.208 4.740 ( 13.414 -4.814 -6.628) 15.717 4.816 ( 14.104 12.528 25.740) 31.913 4.982 ( 14.786 12.162 21.390) 28.707 5.192 ( 0.854 -0.300 -11.376) 11.411 5.474 ( 6.123 6.489 -15.769) 18.118 5.703 ( 5.227 -4.005 -9.041) 11.185 5.792 ( -8.879 -6.897 7.797) 13.682 5.916 ( -13.936 3.576 19.130) 23.936 6.230 ( 2.272 -3.502 -1.199) 4.343 6.314 ( -9.150 9.105 8.669) 15.549 6.503 ( -11.650 2.695 -5.242) 13.056 6.702 ( 3.990 -6.385 5.036) 9.058 6.877 ( 3.374 0.544 0.904) 3.535 7.021 ( -5.897 -1.961 -8.778) 10.755 7.157 ( 1.939 0.174 -5.535) 5.868 7.201 ( -0.701 0.254 -2.918) 3.012 7.246 ( 4.110 -3.625 -4.377) 7.014 7.465 ( 9.308 2.732 -0.726) 9.728 7.534 ( -2.344 -7.417 1.339) 7.893 7.734 ( -1.578 0.542 -9.046) 9.199 7.915 ( 1.432 4.697 2.317) 5.430 7.933 ( 3.004 -1.313 -4.465) 5.539 8.018 ( 1.209 2.673 -5.126) 5.906 8.279 ( -4.287 -9.602 -8.680) 13.635 8.407 ( -0.535 -5.204 -7.887) 9.464 8.414 ( -1.037 -6.584 -7.677) 10.167 8.593 ( -1.575 -1.678 -4.244) 4.828 8.621 ( -1.547 -3.195 -6.345) 7.270 8.819 ( 2.986 -1.160 -5.364) 6.248 8.883 ( 1.682 9.320 -3.203) 9.997 8.936 ( 1.897 6.733 -1.326) 7.119 9.276 ( 4.643 -8.701 -10.429) 14.353 9.449 ( -6.970 -1.861 -0.215) 7.218 9.550 ( -1.622 4.957 -0.039) 5.216 9.642 ( 2.561 7.831 0.569) 8.259 9.834 ( -1.325 -1.963 -10.878) 11.133 10.702 ( 5.064 -9.142 0.724) 10.476 10.991 ( -4.500 -15.232 -2.590) 16.093 11.661 ( 2.414 10.608 3.826) 11.532 11.740 ( -0.107 13.791 -0.003) 13.792 12.205 ( 1.156 0.776 5.151) 5.335 12.364 ( 0.099 -7.758 4.939) 9.198 12.696 ( 1.810 0.885 15.516) 15.646 12.811 ( 4.599 3.022 7.629) 9.407 13.066 ( -4.769 -0.956 12.746) 13.642 13.270 ( -2.598 -6.830 7.784) 10.677 14.047 ( 0.687 0.454 3.891) 3.977 14.073 ( -0.142 -0.202 5.482) 5.487 14.430 ( -1.342 2.660 -4.848) 5.690 14.436 ( -0.534 1.527 -5.587) 5.817 14.962 ( 0.619 1.662 -3.300) 3.746 14.993 ( -0.748 0.247 -8.952) 8.987 15.416 ( 0.995 -6.041 -11.514) 13.040 15.462 ( -0.675 -4.002 -12.648) 13.283 16.104 ( 4.444 1.153 0.712) 4.646 16.281 ( 4.295 -0.463 -3.743) 5.716 16.457 ( -6.946 -2.969 1.914) 7.793 16.559 ( -4.850 -4.625 0.614) 6.730 23.758 ( 0.259 0.954 1.182) 1.540 23.771 ( 0.094 0.489 1.570) 1.647 23.827 ( 2.582 -0.078 1.037) 2.784 23.956 ( -1.955 -1.074 -0.059) 2.231 24.694 ( 2.480 -1.312 2.030) 3.464 24.811 ( 2.661 -3.251 1.192) 4.367 24.990 ( 3.052 -6.357 3.729) 7.977 25.197 ( -2.467 -7.276 2.303) 8.021 25.429 ( 5.445 16.180 -2.611) 17.270 25.627 ( 0.547 9.118 -5.244) 10.533 25.782 ( -0.783 8.480 -6.218) 10.545 25.955 ( -7.396 8.693 -15.064) 18.900 27.651 ( 1.314 3.642 8.011) 8.898 27.775 ( -3.346 0.667 6.678) 7.499 28.584 ( 10.508 -7.232 18.531) 22.497 29.210 ( -12.413 -14.385 3.847) 19.386 ======================= Grid point 112 (42/72) ======================= q-point: (-0.50 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( -4.486 5.400 15.400) 16.925 2.708 ( 4.486 5.400 15.400) 16.925 2.902 ( -1.445 13.816 15.325) 20.684 2.902 ( 1.445 13.816 15.325) 20.684 3.516 ( -9.118 8.500 9.978) 15.967 3.516 ( 9.118 8.500 9.978) 15.967 3.867 ( -8.626 5.907 -15.419) 18.629 3.867 ( 8.626 5.907 -15.419) 18.629 4.168 ( -3.789 2.267 -22.106) 22.543 4.168 ( 3.789 2.267 -22.106) 22.543 4.977 ( -5.815 -3.803 -7.302) 10.080 4.977 ( 5.815 -3.803 -7.302) 10.080 5.273 ( -13.853 6.359 12.558) 19.749 5.273 ( 13.853 6.359 12.558) 19.749 5.493 ( -16.788 12.076 22.937) 30.883 5.493 ( 16.788 12.076 22.937) 30.883 5.768 ( -1.721 -5.528 -6.204) 8.486 5.768 ( 1.721 -5.528 -6.204) 8.486 6.185 ( -6.241 3.996 -3.200) 8.071 6.185 ( 6.241 3.996 -3.200) 8.071 6.601 ( -13.325 -0.602 -0.934) 13.372 6.601 ( 13.325 -0.602 -0.934) 13.372 6.919 ( -2.372 -4.110 -5.187) 7.030 6.919 ( 2.372 -4.110 -5.187) 7.030 7.178 ( -0.848 1.358 -2.847) 3.267 7.178 ( 0.848 1.358 -2.847) 3.267 7.410 ( -7.693 -7.643 -1.040) 10.894 7.410 ( 7.693 -7.643 -1.040) 10.894 7.653 ( -6.248 4.649 -4.906) 9.204 7.653 ( 6.248 4.649 -4.906) 9.204 7.948 ( -1.230 3.598 1.363) 4.039 7.948 ( 1.230 3.598 1.363) 4.039 8.132 ( -7.587 -6.628 -8.125) 12.943 8.132 ( 7.587 -6.628 -8.125) 12.943 8.401 ( -0.246 -4.995 -6.723) 8.379 8.401 ( 0.246 -4.995 -6.723) 8.379 8.585 ( -0.933 -4.376 -5.503) 7.092 8.585 ( 0.933 -4.376 -5.503) 7.092 8.899 ( -1.457 6.607 -5.223) 8.548 8.899 ( 1.457 6.607 -5.223) 8.548 9.072 ( -11.657 0.523 -2.366) 11.907 9.072 ( 11.657 0.523 -2.366) 11.907 9.501 ( -3.028 0.299 -2.465) 3.916 9.501 ( 3.028 0.299 -2.465) 3.916 9.751 ( -5.779 -0.509 -6.931) 9.039 9.751 ( 5.779 -0.509 -6.931) 9.039 10.850 ( -7.360 -11.884 -1.599) 14.070 10.850 ( 7.360 -11.884 -1.599) 14.070 11.714 ( -2.073 13.545 2.017) 13.851 11.714 ( 2.073 13.545 2.017) 13.851 12.298 ( -5.242 -5.059 6.247) 9.596 12.298 ( 5.242 -5.059 6.247) 9.596 12.773 ( -4.994 6.035 14.483) 16.466 12.773 ( 4.994 6.035 14.483) 16.466 13.139 ( -7.877 -7.958 6.498) 12.946 13.139 ( 7.877 -7.958 6.498) 12.946 14.064 ( -0.674 0.297 4.557) 4.616 14.064 ( 0.674 0.297 4.557) 4.616 14.421 ( -0.487 2.346 -5.350) 5.862 14.421 ( 0.487 2.346 -5.350) 5.862 14.976 ( -0.696 1.015 -5.990) 6.115 14.976 ( 0.696 1.015 -5.990) 6.115 15.441 ( -1.112 -4.877 -11.993) 12.994 15.441 ( 1.112 -4.877 -11.993) 12.994 16.247 ( -7.774 -0.477 1.313) 7.899 16.247 ( 7.774 -0.477 1.313) 7.899 16.432 ( -5.817 -2.476 -0.450) 6.339 16.432 ( 5.817 -2.476 -0.450) 6.339 23.767 ( -0.406 0.878 1.413) 1.712 23.767 ( 0.406 0.878 1.413) 1.712 23.896 ( -3.188 -0.591 0.367) 3.263 23.896 ( 3.188 -0.591 0.367) 3.263 24.774 ( -3.907 -1.596 3.357) 5.393 24.774 ( 3.907 -1.596 3.357) 5.393 25.111 ( -5.342 -8.529 1.472) 10.171 25.111 ( 5.342 -8.529 1.472) 10.171 25.587 ( -6.005 9.901 -7.408) 13.747 25.587 ( 6.005 9.901 -7.408) 13.747 25.795 ( -3.852 11.622 -8.473) 14.890 25.795 ( 3.852 11.622 -8.473) 14.890 27.700 ( -2.973 2.217 7.611) 8.466 27.700 ( 2.973 2.217 7.611) 8.466 28.883 ( -15.250 -10.324 12.182) 22.081 28.883 ( 15.250 -10.324 12.182) 22.081 ======================= Grid point 115 (43/72) ======================= q-point: ( 0.00 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( 0.000 15.740 24.037) 28.732 2.981 ( 0.000 14.609 32.990) 36.080 3.038 ( 0.000 20.334 2.421) 20.477 3.111 ( 0.000 8.036 3.919) 8.941 3.738 ( 0.000 4.240 -10.155) 11.004 3.990 ( 0.000 -8.275 7.577) 11.220 4.041 ( 0.000 13.349 2.612) 13.602 4.254 ( 0.000 5.437 -16.333) 17.214 4.292 ( 0.000 1.850 -18.773) 18.864 4.384 ( 0.000 -3.701 -13.825) 14.312 4.536 ( 0.000 2.940 16.583) 16.841 4.788 ( 0.000 9.788 3.518) 10.401 5.180 ( 0.000 -1.305 -12.903) 12.969 5.297 ( 0.000 25.297 30.451) 39.588 5.479 ( 0.000 14.124 -4.804) 14.919 5.658 ( 0.000 7.207 -12.238) 14.203 5.844 ( 0.000 -15.929 8.054) 17.849 5.965 ( 0.000 -3.134 14.507) 14.842 6.149 ( 0.000 7.062 -11.014) 13.083 6.525 ( 0.000 -0.471 5.367) 5.387 6.699 ( 0.000 4.047 -1.806) 4.431 6.729 ( 0.000 -0.706 0.385) 0.805 6.863 ( 0.000 6.877 3.327) 7.639 6.975 ( 0.000 -8.024 -5.353) 9.646 7.043 ( 0.000 -3.695 -12.460) 12.996 7.201 ( 0.000 -0.815 -1.022) 1.307 7.253 ( 0.000 -4.656 0.951) 4.752 7.372 ( 0.000 6.648 -6.843) 9.541 7.398 ( 0.000 -6.749 2.239) 7.110 7.683 ( 0.000 -1.677 -10.358) 10.493 7.865 ( 0.000 -3.161 -1.028) 3.324 7.965 ( 0.000 -7.194 -6.404) 9.631 8.018 ( 0.000 5.887 -4.475) 7.394 8.208 ( 0.000 -6.234 -10.278) 12.020 8.245 ( 0.000 -4.780 -12.077) 12.988 8.256 ( 0.000 -8.158 -5.788) 10.003 8.575 ( 0.000 -4.472 -3.229) 5.515 8.658 ( 0.000 1.855 -6.105) 6.380 8.787 ( 0.000 -6.583 -5.367) 8.494 8.804 ( 0.000 0.624 -6.037) 6.070 9.108 ( 0.000 2.585 2.263) 3.436 9.134 ( 0.000 13.334 -0.529) 13.344 9.487 ( 0.000 -7.118 -1.712) 7.321 9.708 ( 0.000 -2.458 3.121) 3.972 9.722 ( 0.000 7.905 -0.881) 7.954 9.936 ( 0.000 9.358 -13.554) 16.471 10.428 ( 0.000 -10.339 -2.523) 10.643 10.639 ( 0.000 -20.391 -1.733) 20.465 11.846 ( 0.000 11.076 6.862) 13.030 12.015 ( 0.000 12.772 3.104) 13.144 12.243 ( 0.000 -0.517 8.793) 8.808 12.318 ( 0.000 3.810 7.176) 8.125 12.598 ( 0.000 -9.623 11.722) 15.166 12.651 ( 0.000 -2.941 14.655) 14.947 13.110 ( 0.000 -7.321 6.664) 9.900 13.212 ( 0.000 -1.735 11.367) 11.498 14.091 ( 0.000 2.675 3.271) 4.226 14.130 ( 0.000 8.453 -4.992) 9.817 14.451 ( 0.000 -1.079 -4.415) 4.545 14.508 ( 0.000 2.206 -4.612) 5.112 14.999 ( 0.000 2.122 -4.339) 4.830 15.010 ( 0.000 1.055 -9.071) 9.132 15.243 ( 0.000 -7.221 -10.934) 13.103 15.350 ( 0.000 -7.377 -13.385) 15.283 16.097 ( 0.000 2.152 -0.915) 2.339 16.219 ( 0.000 -0.973 -3.179) 3.324 16.474 ( 0.000 -3.353 -0.891) 3.470 16.476 ( 0.000 -5.564 2.371) 6.048 23.771 ( 0.000 0.599 0.812) 1.009 23.791 ( 0.000 1.648 0.485) 1.717 23.802 ( 0.000 0.526 2.277) 2.337 23.944 ( 0.000 -1.864 -0.209) 1.876 24.641 ( 0.000 -1.857 0.776) 2.012 24.660 ( 0.000 -3.035 0.437) 3.066 24.908 ( 0.000 -2.437 7.341) 7.734 25.061 ( 0.000 -7.306 4.390) 8.523 25.749 ( 0.000 16.498 -5.886) 17.516 25.882 ( 0.000 13.093 -7.756) 15.217 25.965 ( 0.000 7.376 -7.043) 10.199 26.180 ( 0.000 5.174 -15.467) 16.309 27.782 ( 0.000 9.332 9.249) 13.139 27.827 ( 0.000 1.350 8.728) 8.831 28.288 ( 0.000 -9.187 19.463) 21.522 28.928 ( 0.000 -22.433 6.128) 23.255 ======================= Grid point 116 (44/72) ======================= q-point: ( 0.25 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( -2.053 13.281 18.813) 23.120 2.999 ( -0.928 14.563 9.465) 17.393 3.087 ( 1.015 9.531 12.111) 15.445 3.130 ( 5.479 13.900 12.750) 19.641 3.665 ( -5.704 3.035 -2.367) 6.881 3.900 ( -9.223 -0.387 12.302) 15.380 4.036 ( -0.945 11.204 -3.059) 11.653 4.180 ( -3.660 7.234 -16.543) 18.423 4.218 ( -3.898 3.005 -0.979) 5.018 4.291 ( -3.808 3.447 -4.303) 6.701 4.636 ( 10.754 -3.267 -12.890) 17.102 5.078 ( 10.973 2.378 8.293) 13.958 5.101 ( -2.317 3.433 -9.829) 10.667 5.437 ( 10.213 20.385 29.695) 37.439 5.548 ( 7.537 6.521 -8.113) 12.851 5.729 ( 2.440 5.505 -9.675) 11.395 5.752 ( -5.247 4.711 0.923) 7.112 5.946 ( -0.448 -4.255 13.112) 13.792 6.236 ( 4.281 4.758 -5.750) 8.604 6.451 ( -11.493 3.738 7.943) 14.462 6.571 ( -11.393 1.931 -8.577) 14.391 6.591 ( 2.133 -0.022 5.681) 6.068 6.891 ( -0.033 -0.245 1.014) 1.043 6.972 ( -3.625 -3.009 -8.390) 9.622 7.091 ( 4.560 -4.406 -7.649) 9.935 7.180 ( -2.657 -2.136 3.245) 4.707 7.188 ( -0.499 -3.656 -3.641) 5.184 7.358 ( -3.255 -9.018 1.062) 9.646 7.541 ( 9.477 4.558 -5.637) 11.932 7.728 ( 4.309 -0.429 -14.112) 14.761 7.896 ( 2.156 -2.293 -3.079) 4.403 7.995 ( 1.375 -6.248 -10.439) 12.243 8.019 ( -0.159 3.964 -2.015) 4.450 8.118 ( -6.138 -3.798 -4.466) 8.488 8.243 ( -0.178 -8.334 -6.089) 10.323 8.262 ( -0.131 -7.220 -5.526) 9.093 8.542 ( -1.532 -2.773 -3.054) 4.400 8.616 ( -2.797 3.480 -5.478) 7.067 8.816 ( 4.281 -0.516 -6.868) 8.110 8.946 ( 7.621 -3.696 -5.520) 10.110 9.110 ( -0.819 7.640 -1.280) 7.789 9.176 ( 3.016 2.673 -1.700) 4.373 9.382 ( -6.164 -4.671 -0.007) 7.734 9.605 ( -6.983 -2.130 -1.384) 7.431 9.765 ( 2.186 5.706 0.046) 6.111 9.904 ( -2.718 8.189 -10.442) 13.545 10.469 ( 3.277 -11.636 -2.666) 12.379 10.619 ( -1.964 -18.870 -2.092) 19.087 11.910 ( 4.791 11.318 6.094) 13.718 12.030 ( 1.032 12.622 3.345) 13.098 12.230 ( -1.041 1.138 7.657) 7.810 12.288 ( -2.284 1.239 8.421) 8.813 12.672 ( 6.449 -5.559 13.404) 15.879 12.729 ( 6.387 -5.726 11.462) 14.317 13.047 ( -5.400 -5.143 8.115) 11.021 13.124 ( -7.424 -4.087 10.282) 13.324 14.099 ( 0.606 3.377 2.419) 4.198 14.126 ( -0.352 7.095 -3.553) 7.943 14.453 ( 0.214 -0.701 -4.457) 4.517 14.489 ( -1.312 2.095 -4.365) 5.017 15.000 ( 0.106 1.816 -5.911) 6.184 15.011 ( -0.034 1.589 -8.023) 8.179 15.266 ( 1.743 -7.118 -11.123) 13.320 15.339 ( -0.940 -7.205 -12.869) 14.778 16.135 ( 3.361 1.688 -0.226) 3.768 16.261 ( 3.451 -1.476 -2.870) 4.725 16.388 ( -5.567 -2.867 1.925) 6.551 16.459 ( -2.834 -4.268 -0.322) 5.133 23.781 ( 0.684 0.942 0.895) 1.469 23.795 ( 0.066 1.884 1.214) 2.243 23.824 ( 2.086 -0.192 1.284) 2.457 23.927 ( -1.488 -1.574 0.017) 2.167 24.663 ( 2.691 -1.403 1.945) 3.604 24.736 ( 4.603 -3.516 0.845) 5.853 24.882 ( -1.507 -3.448 5.851) 6.957 25.029 ( -2.902 -7.519 3.543) 8.804 25.783 ( 2.790 15.267 -6.995) 17.024 25.875 ( -0.634 12.539 -7.850) 14.807 25.971 ( 0.748 8.009 -7.391) 10.924 26.128 ( -4.325 6.487 -14.169) 16.173 27.771 ( -0.308 7.099 9.712) 12.034 27.817 ( -1.149 4.454 8.982) 10.091 28.379 ( 7.626 -11.316 17.452) 22.154 28.826 ( -8.437 -20.194 8.464) 23.465 ======================= Grid point 117 (45/72) ======================= q-point: (-0.50 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.893 ( -5.170 11.133 10.752) 16.318 2.893 ( 5.170 11.133 10.752) 16.318 3.182 ( -4.045 10.685 7.034) 13.416 3.182 ( 4.045 10.685 7.034) 13.416 3.649 ( -8.228 2.736 14.583) 16.966 3.649 ( 8.228 2.736 14.583) 16.966 4.065 ( -3.561 11.609 -7.224) 14.129 4.065 ( 3.561 11.609 -7.224) 14.129 4.242 ( -1.752 3.474 -6.968) 7.980 4.242 ( 1.752 3.474 -6.968) 7.980 4.878 ( -10.766 -5.664 -10.135) 15.833 4.878 ( 10.766 -5.664 -10.135) 15.833 5.419 ( -12.996 7.697 7.702) 16.955 5.419 ( 12.996 7.697 7.702) 16.955 5.723 ( -3.602 5.954 -1.800) 7.188 5.723 ( 3.602 5.954 -1.800) 7.188 5.838 ( -10.503 13.503 12.957) 21.460 5.838 ( 10.503 13.503 12.957) 21.460 6.247 ( -7.473 3.188 -5.371) 9.739 6.247 ( 7.473 3.188 -5.371) 9.739 6.559 ( -7.530 -2.889 2.713) 8.509 6.559 ( 7.530 -2.889 2.713) 8.509 6.881 ( -0.908 0.395 -5.754) 5.838 6.881 ( 0.908 0.395 -5.754) 5.838 7.159 ( -0.347 -3.646 1.181) 3.848 7.159 ( 0.347 -3.646 1.181) 3.848 7.242 ( -5.779 -7.725 -4.033) 10.457 7.242 ( 5.779 -7.725 -4.033) 10.457 7.741 ( -6.059 2.528 -10.058) 12.011 7.741 ( 6.059 2.528 -10.058) 12.011 7.952 ( -3.135 -4.273 -13.548) 14.548 7.952 ( 3.135 -4.273 -13.548) 14.548 8.036 ( -1.424 -0.309 2.439) 2.841 8.036 ( 1.424 -0.309 2.439) 2.841 8.245 ( -0.826 -8.789 -1.965) 9.044 8.245 ( 0.826 -8.789 -1.965) 9.044 8.552 ( -2.315 1.925 -4.402) 5.333 8.552 ( 2.315 1.925 -4.402) 5.333 8.956 ( -6.848 -0.843 -7.941) 10.520 8.956 ( 6.848 -0.843 -7.941) 10.520 9.143 ( -4.308 4.941 1.824) 6.805 9.143 ( 4.308 4.941 1.824) 6.805 9.424 ( -8.006 -6.224 -4.784) 11.213 9.424 ( 8.006 -6.224 -4.784) 11.213 9.829 ( -3.496 6.947 -4.156) 8.818 9.829 ( 3.496 6.947 -4.156) 8.818 10.552 ( -3.747 -15.145 -2.616) 15.819 10.552 ( 3.747 -15.145 -2.616) 15.819 12.012 ( -3.370 12.882 4.878) 14.181 12.012 ( 3.370 12.882 4.878) 14.181 12.234 ( -1.978 -0.372 7.410) 7.679 12.234 ( 1.978 -0.372 7.410) 7.679 12.847 ( -4.932 -0.700 14.075) 14.930 12.847 ( 4.932 -0.700 14.075) 14.930 12.939 ( -4.784 -8.744 7.333) 12.374 12.939 ( 4.784 -8.744 7.333) 12.374 14.114 ( -0.700 4.945 -0.222) 4.999 14.114 ( 0.700 4.945 -0.222) 4.999 14.464 ( -0.786 0.756 -4.429) 4.562 14.464 ( 0.786 0.756 -4.429) 4.562 15.006 ( -0.343 1.826 -7.191) 7.427 15.006 ( 0.343 1.826 -7.191) 7.427 15.308 ( -1.797 -7.015 -11.838) 13.877 15.308 ( 1.797 -7.015 -11.838) 13.877 16.242 ( -5.794 0.141 0.792) 5.849 16.242 ( 5.794 0.141 0.792) 5.849 16.369 ( -4.623 -3.213 -1.000) 5.718 16.369 ( 4.623 -3.213 -1.000) 5.718 23.793 ( -0.300 1.495 1.162) 1.917 23.793 ( 0.300 1.495 1.162) 1.917 23.880 ( -2.545 -0.880 0.577) 2.754 23.880 ( 2.545 -0.880 0.577) 2.754 24.743 ( -3.587 -1.019 3.762) 5.297 24.743 ( 3.587 -1.019 3.762) 5.297 24.933 ( -5.221 -7.531 1.988) 9.377 24.933 ( 5.221 -7.531 1.988) 9.377 25.846 ( -2.170 12.584 -8.044) 15.092 25.846 ( 2.170 12.584 -8.044) 15.092 26.021 ( -4.105 8.646 -10.305) 14.064 26.021 ( 4.105 8.646 -10.305) 14.064 27.784 ( -1.369 6.076 9.619) 11.459 27.784 ( 1.369 6.076 9.619) 11.459 28.597 ( -10.986 -15.584 13.181) 23.179 28.597 ( 10.986 -15.584 13.181) 23.179 ======================= Grid point 120 (46/72) ======================= q-point: ( 0.00 0.43 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( 0.000 10.497 2.667) 10.830 3.272 ( 0.000 5.091 1.652) 5.352 3.330 ( 0.000 17.131 24.005) 29.491 3.408 ( 0.000 14.208 15.446) 20.987 3.696 ( 0.000 -7.742 9.813) 12.500 3.717 ( 0.000 -14.715 16.064) 21.785 4.150 ( 0.000 -2.759 7.155) 7.668 4.171 ( 0.000 -5.617 -4.085) 6.945 4.353 ( 0.000 3.975 -21.618) 21.980 4.403 ( 0.000 -0.177 -20.948) 20.949 4.798 ( 0.000 19.195 11.457) 22.354 4.955 ( 0.000 4.735 2.707) 5.454 5.154 ( 0.000 -0.055 -1.369) 1.370 5.395 ( 0.000 -19.966 9.541) 22.128 5.642 ( 0.000 11.232 -10.265) 15.216 5.803 ( 0.000 1.145 -12.267) 12.321 6.025 ( 0.000 6.681 -1.950) 6.960 6.090 ( 0.000 30.635 32.970) 45.006 6.119 ( 0.000 -5.156 -10.703) 11.880 6.648 ( 0.000 -7.894 8.226) 11.401 6.674 ( 0.000 1.367 2.627) 2.962 6.746 ( 0.000 -0.142 -5.497) 5.498 6.758 ( 0.000 -2.630 0.394) 2.660 6.890 ( 0.000 -7.221 -4.706) 8.620 6.989 ( 0.000 2.060 -8.368) 8.618 7.099 ( 0.000 -8.276 -4.361) 9.354 7.222 ( 0.000 3.076 1.586) 3.461 7.290 ( 0.000 -3.282 -2.012) 3.849 7.532 ( 0.000 8.631 -7.446) 11.399 7.708 ( 0.000 3.844 -11.687) 12.303 7.746 ( 0.000 -10.482 -3.617) 11.089 7.802 ( 0.000 -4.540 -9.899) 10.890 8.083 ( 0.000 -1.639 -8.636) 8.790 8.091 ( 0.000 -3.047 -5.239) 6.061 8.154 ( 0.000 1.169 -6.452) 6.557 8.190 ( 0.000 -1.840 -12.675) 12.808 8.509 ( 0.000 -0.532 -2.869) 2.918 8.571 ( 0.000 -5.871 -1.994) 6.200 8.813 ( 0.000 4.250 -6.083) 7.421 8.840 ( 0.000 1.547 -3.912) 4.207 9.162 ( 0.000 3.393 3.516) 4.886 9.292 ( 0.000 -7.317 1.375) 7.445 9.420 ( 0.000 9.741 1.094) 9.803 9.606 ( 0.000 -6.820 2.175) 7.158 9.911 ( 0.000 10.351 -2.261) 10.595 10.090 ( 0.000 2.491 -6.299) 6.774 10.242 ( 0.000 -13.510 -8.007) 15.705 10.249 ( 0.000 -6.069 -8.160) 10.170 12.076 ( 0.000 10.322 10.042) 14.401 12.225 ( 0.000 1.672 11.126) 11.251 12.289 ( 0.000 5.254 7.996) 9.568 12.356 ( 0.000 -0.965 10.303) 10.348 12.412 ( 0.000 -3.092 12.682) 13.053 12.539 ( 0.000 -7.699 12.740) 14.885 13.027 ( 0.000 0.726 5.913) 5.958 13.116 ( 0.000 -5.927 8.889) 10.684 14.191 ( 0.000 6.273 -0.627) 6.305 14.297 ( 0.000 0.848 -5.787) 5.849 14.421 ( 0.000 2.795 -5.247) 5.945 14.517 ( 0.000 -2.188 -5.298) 5.732 15.050 ( 0.000 2.550 -8.165) 8.554 15.052 ( 0.000 3.402 -7.617) 8.343 15.124 ( 0.000 -3.913 -10.276) 10.996 15.179 ( 0.000 -7.664 -12.880) 14.988 16.142 ( 0.000 2.085 -1.640) 2.653 16.186 ( 0.000 -1.951 -2.256) 2.982 16.404 ( 0.000 -1.213 0.970) 1.553 16.415 ( 0.000 -1.920 -0.395) 1.960 23.785 ( 0.000 0.662 1.152) 1.328 23.796 ( 0.000 -0.324 1.360) 1.398 23.847 ( 0.000 2.618 0.516) 2.668 23.900 ( 0.000 -2.294 -0.021) 2.294 24.610 ( 0.000 -0.869 0.623) 1.069 24.612 ( 0.000 -1.226 0.586) 1.359 24.885 ( 0.000 0.520 7.389) 7.407 24.935 ( 0.000 -4.222 6.377) 7.648 26.009 ( 0.000 7.450 -8.066) 10.981 26.068 ( 0.000 1.570 -7.898) 8.053 26.125 ( 0.000 8.816 -11.026) 14.118 26.231 ( 0.000 -1.011 -13.744) 13.781 27.894 ( 0.000 5.107 12.769) 13.753 27.991 ( 0.000 3.389 12.815) 13.255 28.142 ( 0.000 2.938 13.914) 14.221 28.465 ( 0.000 -20.206 9.731) 22.427 ======================= Grid point 121 (47/72) ======================= q-point: ( 0.25 0.43 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( -4.474 10.230 4.319) 11.972 3.221 ( -2.073 1.880 -2.135) 3.520 3.293 ( -5.898 12.686 8.922) 16.593 3.421 ( -0.171 8.959 13.461) 16.171 3.606 ( -2.585 -2.783 13.531) 14.054 3.794 ( 5.867 -10.361 15.544) 19.580 4.078 ( -9.100 0.903 13.106) 15.981 4.185 ( -1.778 -5.262 1.414) 5.731 4.379 ( 2.280 6.979 -14.872) 16.586 4.495 ( 6.710 2.529 -7.301) 10.233 4.620 ( -3.772 10.527 0.133) 11.183 4.914 ( -8.082 -10.909 -2.105) 13.739 5.330 ( 14.597 12.070 3.315) 19.228 5.586 ( 10.491 -7.630 -3.393) 13.408 5.682 ( 2.972 6.006 -3.764) 7.686 5.826 ( 0.639 -0.798 -9.751) 9.805 6.001 ( 1.318 11.136 1.008) 11.259 6.034 ( 1.135 9.811 6.222) 11.673 6.296 ( 7.094 9.505 4.974) 12.861 6.527 ( -10.826 -0.206 -1.156) 10.890 6.583 ( -8.553 1.724 -3.736) 9.491 6.699 ( -1.242 4.209 3.545) 5.642 6.769 ( 2.275 -9.980 7.629) 12.766 6.892 ( -0.884 -6.283 -1.529) 6.526 7.000 ( 1.571 -0.228 -2.874) 3.283 7.079 ( -0.600 -5.483 -3.336) 6.446 7.171 ( -4.974 0.402 -0.302) 5.000 7.201 ( -4.485 -3.768 0.818) 5.915 7.661 ( 5.155 6.640 -9.852) 12.951 7.730 ( 4.731 1.045 -17.266) 17.933 7.820 ( 3.302 -5.105 -6.806) 9.126 7.837 ( 3.100 -6.727 -16.891) 18.444 8.058 ( -2.967 -0.779 0.031) 3.068 8.067 ( -2.274 -1.800 -2.088) 3.574 8.122 ( -1.825 -1.080 -5.467) 5.863 8.145 ( -2.762 -3.096 -7.015) 8.150 8.546 ( 4.132 3.662 -2.843) 6.210 8.665 ( 7.023 -4.817 -4.627) 9.693 8.796 ( -1.369 5.114 -5.639) 7.735 8.901 ( 3.639 -2.086 -4.129) 5.885 9.163 ( 0.447 1.801 1.958) 2.698 9.251 ( -2.235 -6.152 1.393) 6.692 9.356 ( -4.960 8.360 1.034) 9.776 9.507 ( -8.178 -5.937 0.857) 10.142 9.938 ( 2.360 10.269 -3.266) 11.031 10.069 ( -1.944 5.994 -7.088) 9.484 10.238 ( -0.038 -13.861 -6.301) 15.226 10.252 ( -0.025 -9.407 -6.882) 11.655 12.114 ( 3.343 7.866 9.407) 12.710 12.210 ( 0.470 1.295 8.706) 8.814 12.286 ( -1.013 4.477 10.590) 11.542 12.353 ( -3.908 2.331 12.305) 13.119 12.515 ( 10.548 -3.322 9.181) 14.373 12.616 ( 6.837 -6.866 11.452) 15.002 12.957 ( -6.078 -0.140 6.433) 8.851 13.031 ( -7.279 -5.254 9.153) 12.820 14.212 ( 1.843 6.830 -1.250) 7.184 14.301 ( -0.158 5.032 -5.647) 7.566 14.400 ( -0.962 -1.602 -3.859) 4.287 14.484 ( -2.606 -3.190 -4.764) 6.298 15.053 ( 0.406 3.463 -8.642) 9.319 15.062 ( 0.402 3.348 -8.569) 9.209 15.140 ( 1.208 -4.635 -10.179) 11.250 15.178 ( -0.178 -7.151 -12.196) 14.139 16.174 ( 2.780 2.014 -1.083) 3.600 16.220 ( 2.905 -2.219 -1.833) 4.089 16.356 ( -3.727 0.030 0.677) 3.788 16.386 ( -2.759 -2.562 -0.346) 3.781 23.801 ( 1.184 0.893 1.145) 1.873 23.817 ( 1.652 -0.557 1.217) 2.126 23.842 ( -0.412 2.341 0.659) 2.466 23.889 ( -0.954 -1.996 0.229) 2.224 24.646 ( 3.496 0.106 1.550) 3.825 24.672 ( 4.553 -2.272 0.990) 5.184 24.849 ( -3.123 0.407 6.292) 7.036 24.900 ( -3.147 -4.362 5.272) 7.532 26.027 ( 1.449 7.110 -8.568) 11.228 26.081 ( 1.267 1.836 -8.567) 8.852 26.106 ( -1.467 8.149 -10.465) 13.345 26.199 ( -2.631 -0.311 -12.834) 13.105 27.910 ( 1.688 7.533 12.736) 14.893 28.015 ( 0.280 9.827 10.958) 14.722 28.146 ( 2.025 -6.970 15.082) 16.737 28.402 ( -5.233 -18.777 10.741) 22.256 ======================= Grid point 122 (48/72) ======================= q-point: (-0.50 0.43 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( -5.070 10.177 3.576) 11.919 3.132 ( 5.070 10.177 3.576) 11.919 3.283 ( -6.840 -2.454 -2.234) 7.603 3.283 ( 6.840 -2.454 -2.234) 7.603 3.757 ( -11.014 10.408 21.268) 26.114 3.757 ( 11.014 10.408 21.268) 26.114 4.034 ( -8.229 -12.254 10.112) 17.892 4.034 ( 8.229 -12.254 10.112) 17.892 4.473 ( -3.808 15.074 -1.910) 15.664 4.473 ( 3.808 15.074 -1.910) 15.664 4.738 ( -7.621 -9.002 -8.093) 14.304 4.738 ( 7.621 -9.002 -8.093) 14.304 5.610 ( -8.913 10.409 -0.329) 13.708 5.610 ( 8.913 10.409 -0.329) 13.708 5.781 ( -4.774 -2.883 -6.308) 8.420 5.781 ( 4.774 -2.883 -6.308) 8.420 6.125 ( -1.777 11.142 2.822) 11.631 6.125 ( 1.777 11.142 2.822) 11.631 6.277 ( -4.284 -2.777 -8.160) 9.626 6.277 ( 4.284 -2.777 -8.160) 9.626 6.604 ( -7.230 9.543 8.655) 14.773 6.604 ( 7.230 9.543 8.655) 14.773 6.840 ( -3.163 -7.765 2.709) 8.811 6.840 ( 3.163 -7.765 2.709) 8.811 7.061 ( -3.116 -1.764 1.139) 3.758 7.061 ( 3.116 -1.764 1.139) 3.758 7.109 ( -2.389 -4.687 -2.206) 5.705 7.109 ( 2.389 -4.687 -2.206) 5.705 7.765 ( -4.577 2.001 -16.700) 17.431 7.765 ( 4.577 2.001 -16.700) 17.431 7.863 ( -2.488 -5.501 -18.328) 19.297 7.863 ( 2.488 -5.501 -18.328) 19.297 8.035 ( -0.248 0.944 2.149) 2.360 8.035 ( 0.248 0.944 2.149) 2.360 8.092 ( -0.744 -4.542 1.284) 4.779 8.092 ( 0.744 -4.542 1.284) 4.779 8.678 ( -6.072 9.131 -3.428) 11.489 8.678 ( 6.072 9.131 -3.428) 11.489 8.872 ( -6.761 -7.333 -5.748) 11.512 8.872 ( 6.761 -7.333 -5.748) 11.512 9.231 ( -5.350 3.267 1.838) 6.533 9.231 ( 5.350 3.267 1.838) 6.533 9.304 ( -7.283 -4.331 -0.555) 8.492 9.304 ( 7.283 -4.331 -0.555) 8.492 10.006 ( -3.332 9.556 -5.911) 11.721 10.006 ( 3.332 9.556 -5.911) 11.721 10.245 ( -0.491 -13.052 -5.429) 14.144 10.245 ( 0.491 -13.052 -5.429) 14.144 12.209 ( -4.298 5.663 9.629) 11.969 12.209 ( 4.298 5.663 9.629) 11.969 12.266 ( -3.085 1.037 9.719) 10.249 12.266 ( 3.085 1.037 9.719) 10.249 12.764 ( -9.713 -1.614 8.598) 13.072 12.764 ( 9.713 -1.614 8.598) 13.072 12.823 ( -9.544 -4.821 9.502) 14.304 12.823 ( 9.544 -4.821 9.502) 14.304 14.265 ( -2.610 8.358 -3.231) 9.333 14.265 ( 2.610 8.358 -3.231) 9.333 14.420 ( -2.547 -5.136 -3.891) 6.929 14.420 ( 2.547 -5.136 -3.891) 6.929 15.063 ( -0.315 3.729 -9.106) 9.845 15.063 ( 0.315 3.729 -9.106) 9.845 15.166 ( -0.950 -5.921 -10.952) 12.486 15.166 ( 0.950 -5.921 -10.952) 12.486 16.258 ( -4.387 1.483 -0.098) 4.632 16.258 ( 4.387 1.483 -0.098) 4.632 16.304 ( -4.039 -2.723 -0.829) 4.942 16.304 ( 4.039 -2.723 -0.829) 4.942 23.827 ( -0.995 1.614 0.956) 2.123 23.827 ( 0.995 1.614 0.956) 2.123 23.858 ( -1.789 -1.260 0.786) 2.325 23.858 ( 1.789 -1.260 0.786) 2.325 24.743 ( -3.769 1.269 3.626) 5.382 24.743 ( 3.769 1.269 3.626) 5.382 24.804 ( -4.352 -4.493 2.987) 6.932 24.804 ( 4.352 -4.493 2.987) 6.932 26.066 ( -1.858 7.175 -9.514) 12.060 26.066 ( 1.858 7.175 -9.514) 12.060 26.131 ( -2.962 1.201 -10.539) 11.013 26.131 ( 2.962 1.201 -10.539) 11.013 27.969 ( -3.209 11.374 11.797) 16.698 27.969 ( 3.209 11.374 11.797) 16.698 28.259 ( -6.765 -15.381 13.102) 21.307 28.259 ( 6.765 -15.381 13.102) 21.307 ======================= Grid point 140 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 0.000 0.000 7.577) 7.577 2.950 ( 0.000 0.000 -14.089) 14.089 3.052 ( 0.000 0.000 16.568) 16.568 3.082 ( 0.000 0.000 10.344) 10.344 3.411 ( 0.000 0.000 22.950) 22.950 3.520 ( 0.000 0.000 -16.580) 16.580 3.713 ( 0.000 0.000 -8.023) 8.023 3.805 ( 0.000 0.000 10.380) 10.380 4.000 ( 0.000 0.000 -20.371) 20.371 4.263 ( 0.000 0.000 -7.108) 7.108 4.526 ( 0.000 0.000 -3.512) 3.512 4.552 ( 0.000 0.000 6.591) 6.591 4.913 ( 0.000 0.000 -15.312) 15.312 4.946 ( 0.000 0.000 -22.147) 22.147 5.402 ( 0.000 0.000 28.400) 28.400 5.514 ( 0.000 0.000 -2.439) 2.439 5.754 ( 0.000 0.000 9.770) 9.770 6.416 ( 0.000 0.000 -2.858) 2.858 6.429 ( 0.000 0.000 -2.967) 2.967 6.588 ( 0.000 0.000 13.744) 13.744 6.710 ( 0.000 0.000 -1.090) 1.090 6.830 ( 0.000 0.000 -2.725) 2.725 6.872 ( 0.000 0.000 2.938) 2.938 7.004 ( 0.000 0.000 -9.477) 9.477 7.015 ( 0.000 0.000 13.408) 13.408 7.067 ( 0.000 0.000 8.838) 8.838 7.266 ( 0.000 0.000 -6.702) 6.702 7.312 ( 0.000 0.000 3.215) 3.215 7.477 ( 0.000 0.000 -9.049) 9.049 7.709 ( 0.000 0.000 0.890) 0.890 7.805 ( 0.000 0.000 -1.009) 1.009 7.937 ( 0.000 0.000 4.392) 4.392 7.977 ( 0.000 0.000 1.123) 1.123 8.268 ( 0.000 0.000 -7.032) 7.032 8.302 ( 0.000 0.000 -6.689) 6.689 8.344 ( 0.000 0.000 -18.879) 18.879 8.437 ( 0.000 0.000 -4.930) 4.930 8.543 ( 0.000 0.000 -7.509) 7.509 8.688 ( 0.000 0.000 -1.058) 1.058 8.717 ( 0.000 0.000 -2.016) 2.016 8.828 ( 0.000 0.000 5.030) 5.030 9.239 ( 0.000 0.000 -2.729) 2.729 9.499 ( 0.000 0.000 1.766) 1.766 9.515 ( 0.000 0.000 0.777) 0.777 9.552 ( 0.000 0.000 -3.314) 3.314 9.672 ( 0.000 0.000 -9.460) 9.460 10.820 ( 0.000 0.000 4.805) 4.805 11.096 ( 0.000 0.000 -8.752) 8.752 11.579 ( 0.000 0.000 1.756) 1.756 11.583 ( 0.000 0.000 1.842) 1.842 12.246 ( 0.000 0.000 1.102) 1.102 12.300 ( 0.000 0.000 -4.039) 4.039 12.920 ( 0.000 0.000 8.789) 8.789 12.928 ( 0.000 0.000 8.614) 8.614 13.420 ( 0.000 0.000 10.133) 10.133 13.491 ( 0.000 0.000 6.107) 6.107 14.205 ( 0.000 0.000 8.324) 8.324 14.237 ( 0.000 0.000 7.466) 7.466 14.319 ( 0.000 0.000 -4.404) 4.404 14.325 ( 0.000 0.000 -4.652) 4.652 14.878 ( 0.000 0.000 -2.312) 2.312 14.906 ( 0.000 0.000 -1.252) 1.252 15.256 ( 0.000 0.000 -10.475) 10.475 15.259 ( 0.000 0.000 -11.281) 11.281 16.033 ( 0.000 0.000 -0.018) 0.018 16.127 ( 0.000 0.000 -4.749) 4.749 16.594 ( 0.000 0.000 2.167) 2.167 16.697 ( 0.000 0.000 -1.790) 1.790 23.768 ( 0.000 0.000 0.549) 0.549 23.780 ( 0.000 0.000 0.446) 0.446 23.847 ( 0.000 0.000 3.317) 3.317 23.971 ( 0.000 0.000 -2.070) 2.070 24.717 ( 0.000 0.000 1.059) 1.059 24.752 ( 0.000 0.000 -0.672) 0.672 25.178 ( 0.000 0.000 8.851) 8.851 25.265 ( 0.000 0.000 4.978) 4.978 25.369 ( 0.000 0.000 3.331) 3.331 25.429 ( 0.000 0.000 -3.417) 3.417 25.573 ( 0.000 0.000 -6.420) 6.420 25.639 ( 0.000 0.000 -14.673) 14.673 27.734 ( 0.000 0.000 6.428) 6.428 27.871 ( 0.000 0.000 0.200) 0.200 28.918 ( 0.000 0.000 17.630) 17.630 29.420 ( 0.000 0.000 -8.372) 8.372 ======================= Grid point 141 (50/72) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 7.136 0.000 4.763) 8.580 2.896 ( -4.898 0.000 -10.190) 11.306 2.945 ( -6.817 0.000 -2.252) 7.180 2.994 ( -6.886 0.000 8.199) 10.707 3.433 ( 2.286 0.000 5.116) 5.604 3.581 ( 0.969 0.000 -14.528) 14.560 3.711 ( 4.281 0.000 7.567) 8.694 3.714 ( -2.139 0.000 5.916) 6.291 3.919 ( -4.967 0.000 15.341) 16.125 4.289 ( -14.051 0.000 13.375) 19.399 4.576 ( 18.212 0.000 -19.996) 27.046 4.683 ( 6.326 0.000 -14.513) 15.831 4.916 ( -1.422 0.000 -16.589) 16.650 4.979 ( 1.386 0.000 -20.106) 20.154 5.485 ( 10.542 0.000 20.584) 23.127 5.773 ( 17.198 0.000 0.702) 17.212 5.848 ( 8.257 0.000 12.556) 15.027 6.296 ( -8.586 0.000 4.402) 9.649 6.340 ( -8.368 0.000 6.680) 10.707 6.444 ( -14.907 0.000 14.725) 20.953 6.499 ( -12.282 0.000 10.000) 15.839 6.761 ( -5.188 0.000 -5.430) 7.511 6.842 ( 2.637 0.000 -10.548) 10.873 6.854 ( -2.387 0.000 -7.180) 7.566 7.018 ( -8.516 0.000 -3.572) 9.235 7.128 ( -7.586 0.000 -8.129) 11.119 7.320 ( 15.445 0.000 9.080) 17.916 7.430 ( 5.524 0.000 0.492) 5.546 7.509 ( 1.759 0.000 -5.618) 5.887 7.678 ( 0.537 0.000 -2.775) 2.827 7.936 ( 0.056 0.000 3.916) 3.916 7.961 ( 9.147 0.000 6.202) 11.051 7.968 ( -0.770 0.000 1.574) 1.752 8.271 ( 0.280 0.000 -7.150) 7.156 8.295 ( -0.583 0.000 -6.927) 6.951 8.338 ( -5.214 0.000 -3.252) 6.144 8.497 ( 6.195 0.000 -8.294) 10.353 8.616 ( 7.030 0.000 -7.100) 9.992 8.692 ( 0.413 0.000 -0.898) 0.988 8.714 ( -0.288 0.000 -1.570) 1.596 8.748 ( -4.758 0.000 -0.809) 4.826 9.224 ( -7.325 0.000 -12.038) 14.092 9.495 ( 1.955 0.000 0.784) 2.107 9.500 ( 0.119 0.000 1.558) 1.562 9.512 ( -0.275 0.000 0.861) 0.904 9.686 ( -0.721 0.000 -8.895) 8.924 10.842 ( 2.141 0.000 2.230) 3.091 11.043 ( -4.526 0.000 -7.841) 9.054 11.582 ( 0.186 0.000 1.765) 1.775 11.585 ( 0.082 0.000 1.818) 1.820 12.284 ( 6.143 0.000 4.115) 7.394 12.443 ( 6.825 0.000 -4.237) 8.033 12.919 ( -0.055 0.000 8.739) 8.739 12.925 ( -0.225 0.000 8.594) 8.597 13.316 ( -5.206 0.000 9.514) 10.845 13.460 ( -4.709 0.000 2.966) 5.565 14.211 ( 0.440 0.000 8.219) 8.231 14.233 ( -0.342 0.000 7.612) 7.620 14.304 ( -0.289 0.000 -3.294) 3.307 14.329 ( -0.283 0.000 -3.354) 3.366 14.878 ( 0.028 0.000 -2.591) 2.591 14.898 ( -0.638 0.000 -1.945) 2.047 15.257 ( 0.062 0.000 -10.590) 10.590 15.259 ( 0.002 0.000 -11.160) 11.160 16.103 ( 5.928 0.000 0.548) 5.954 16.198 ( 5.440 0.000 -4.303) 6.936 16.532 ( -5.052 0.000 2.490) 5.632 16.618 ( -6.344 0.000 -0.907) 6.408 23.773 ( 0.668 0.000 1.219) 1.390 23.801 ( 0.839 0.000 0.980) 1.290 23.847 ( 0.682 0.000 1.712) 1.843 23.948 ( -1.893 0.000 -1.892) 2.676 24.754 ( 3.832 0.000 2.506) 4.579 24.848 ( 5.418 0.000 -1.536) 5.631 25.170 ( 0.936 0.000 5.503) 5.582 25.274 ( 0.754 0.000 4.715) 4.775 25.337 ( -1.919 0.000 3.127) 3.669 25.467 ( 2.397 0.000 -3.409) 4.168 25.546 ( -8.033 0.000 -12.973) 15.259 25.558 ( -1.254 0.000 -5.956) 6.087 27.747 ( 1.184 0.000 5.800) 5.920 27.843 ( -2.235 0.000 1.565) 2.728 28.987 ( 5.833 0.000 13.815) 14.996 29.339 ( -6.720 0.000 -4.240) 7.945 ======================= Grid point 142 (51/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( -8.473 0.000 -2.308) 8.782 2.740 ( 8.473 0.000 -2.308) 8.782 2.873 ( -1.690 0.000 -6.251) 6.476 2.873 ( 1.690 0.000 -6.251) 6.476 3.511 ( -4.318 0.000 -8.372) 9.419 3.511 ( 4.318 0.000 -8.372) 9.419 3.778 ( -6.329 0.000 19.782) 20.770 3.778 ( 6.329 0.000 19.782) 20.770 3.957 ( -14.503 0.000 15.157) 20.978 3.957 ( 14.503 0.000 15.157) 20.978 4.827 ( -5.929 0.000 -18.863) 19.773 4.827 ( 5.929 0.000 -18.863) 19.773 4.906 ( -9.513 0.000 -22.861) 24.761 4.906 ( 9.513 0.000 -22.861) 24.761 5.849 ( -18.379 0.000 16.576) 24.750 5.849 ( 18.379 0.000 16.576) 24.750 6.091 ( -12.335 0.000 13.584) 18.349 6.091 ( 12.335 0.000 13.584) 18.349 6.165 ( -3.494 0.000 12.948) 13.412 6.165 ( 3.494 0.000 12.948) 13.412 6.530 ( -12.725 0.000 -4.035) 13.349 6.530 ( 12.725 0.000 -4.035) 13.349 6.859 ( -2.790 0.000 -9.599) 9.996 6.859 ( 2.790 0.000 -9.599) 9.996 6.959 ( -7.049 0.000 -12.696) 14.522 6.959 ( 7.049 0.000 -12.696) 14.522 7.515 ( -1.684 0.000 -1.616) 2.334 7.515 ( 1.684 0.000 -1.616) 2.334 7.613 ( -8.551 0.000 5.781) 10.322 7.613 ( 8.551 0.000 5.781) 10.322 7.947 ( -0.897 0.000 2.717) 2.861 7.947 ( 0.897 0.000 2.717) 2.861 8.169 ( -9.066 0.000 4.299) 10.034 8.169 ( 9.066 0.000 4.299) 10.034 8.281 ( -0.580 0.000 -7.217) 7.240 8.281 ( 0.580 0.000 -7.217) 7.240 8.597 ( -4.285 0.000 -2.902) 5.176 8.597 ( 4.285 0.000 -2.902) 5.176 8.704 ( -0.567 0.000 -0.930) 1.089 8.704 ( 0.567 0.000 -0.930) 1.089 8.933 ( -15.038 0.000 -12.303) 19.429 8.933 ( 15.038 0.000 -12.303) 19.429 9.505 ( -0.288 0.000 1.146) 1.182 9.505 ( 0.288 0.000 1.146) 1.182 9.617 ( -5.395 0.000 -5.839) 7.950 9.617 ( 5.395 0.000 -5.839) 7.950 10.924 ( -5.112 0.000 -3.442) 6.163 10.924 ( 5.112 0.000 -3.442) 6.163 11.585 ( -0.077 0.000 1.784) 1.786 11.585 ( 0.077 0.000 1.784) 1.786 12.456 ( -6.127 0.000 2.411) 6.585 12.456 ( 6.127 0.000 2.411) 6.585 12.920 ( -0.147 0.000 8.631) 8.632 12.920 ( 0.147 0.000 8.631) 8.632 13.316 ( -5.613 0.000 3.239) 6.480 13.316 ( 5.613 0.000 3.239) 6.480 14.222 ( -0.551 0.000 7.936) 7.955 14.222 ( 0.551 0.000 7.936) 7.955 14.314 ( -0.878 0.000 -2.273) 2.437 14.314 ( 0.878 0.000 -2.273) 2.437 14.883 ( -0.485 0.000 -2.738) 2.780 14.883 ( 0.485 0.000 -2.738) 2.780 15.258 ( -0.043 0.000 -10.872) 10.872 15.258 ( 0.043 0.000 -10.872) 10.872 16.251 ( -4.499 0.000 -0.977) 4.604 16.251 ( 4.499 0.000 -0.977) 4.604 16.475 ( -3.881 0.000 0.962) 3.998 16.475 ( 3.881 0.000 0.962) 3.998 23.793 ( -0.972 0.000 2.016) 2.238 23.793 ( 0.972 0.000 2.016) 2.238 23.894 ( -2.750 0.000 -1.109) 2.965 23.894 ( 2.750 0.000 -1.109) 2.965 24.858 ( -4.089 0.000 3.129) 5.149 24.858 ( 4.089 0.000 3.129) 5.149 25.299 ( -1.463 0.000 3.990) 4.250 25.299 ( 1.463 0.000 3.990) 4.250 25.316 ( -10.919 0.000 -6.896) 12.914 25.316 ( 10.919 0.000 -6.896) 12.914 25.519 ( -2.156 0.000 -4.750) 5.217 25.519 ( 2.156 0.000 -4.750) 5.217 27.788 ( -2.350 0.000 4.009) 4.647 27.788 ( 2.350 0.000 4.009) 4.647 29.157 ( -8.684 0.000 4.972) 10.007 29.157 ( 8.684 0.000 4.972) 10.007 ======================= Grid point 145 (52/72) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 0.000 15.186 5.285) 16.080 3.068 ( 0.000 5.640 -1.957) 5.970 3.149 ( 0.000 9.587 17.220) 19.709 3.177 ( 0.000 11.805 -1.633) 11.917 3.466 ( 0.000 5.129 18.476) 19.175 3.624 ( 0.000 8.801 -15.091) 17.470 3.807 ( 0.000 9.259 -0.191) 9.261 3.888 ( 0.000 7.677 6.960) 10.362 4.091 ( 0.000 7.022 -17.516) 18.872 4.257 ( 0.000 -0.527 -0.003) 0.527 4.632 ( 0.000 7.572 4.912) 9.025 4.675 ( 0.000 12.471 -3.974) 13.089 4.859 ( 0.000 -2.425 -13.093) 13.316 4.946 ( 0.000 0.340 -21.546) 21.549 5.549 ( 0.000 -1.490 4.592) 4.828 5.593 ( 0.000 16.882 25.477) 30.563 5.792 ( 0.000 6.370 1.186) 6.480 6.259 ( 0.000 -10.429 2.088) 10.636 6.420 ( 0.000 -4.824 5.123) 7.037 6.548 ( 0.000 -2.370 2.208) 3.239 6.658 ( 0.000 -4.640 -3.235) 5.657 6.817 ( 0.000 -1.097 -1.976) 2.260 6.821 ( 0.000 -4.183 0.727) 4.245 6.892 ( 0.000 -7.838 -8.039) 11.228 7.030 ( 0.000 0.048 -5.623) 5.624 7.090 ( 0.000 2.766 20.187) 20.376 7.303 ( 0.000 1.831 -4.326) 4.697 7.326 ( 0.000 0.980 3.339) 3.480 7.498 ( 0.000 1.130 -6.071) 6.175 7.619 ( 0.000 -6.677 -1.680) 6.885 7.811 ( 0.000 -0.641 -4.398) 4.445 7.909 ( 0.000 -8.008 -8.812) 11.907 7.975 ( 0.000 2.648 5.314) 5.937 8.159 ( 0.000 -3.233 -2.978) 4.395 8.274 ( 0.000 -0.690 -4.829) 4.878 8.302 ( 0.000 -8.731 -2.875) 9.192 8.475 ( 0.000 -1.497 -6.573) 6.741 8.507 ( 0.000 7.213 -14.325) 16.039 8.734 ( 0.000 -6.913 4.316) 8.150 8.842 ( 0.000 10.338 -1.498) 10.446 8.851 ( 0.000 4.743 -1.807) 5.075 9.072 ( 0.000 -8.225 -4.250) 9.258 9.521 ( 0.000 -1.598 -1.923) 2.500 9.598 ( 0.000 5.594 1.279) 5.738 9.602 ( 0.000 5.341 -2.634) 5.955 9.691 ( 0.000 2.377 -5.137) 5.660 10.698 ( 0.000 -10.821 3.982) 11.530 10.943 ( 0.000 -13.455 -6.845) 15.096 11.698 ( 0.000 9.987 2.643) 10.331 11.735 ( 0.000 12.841 0.176) 12.843 12.290 ( 0.000 4.087 1.263) 4.278 12.304 ( 0.000 0.919 -0.941) 1.315 12.922 ( 0.000 -1.011 8.272) 8.333 12.927 ( 0.000 -0.393 8.686) 8.695 13.401 ( 0.000 -1.344 7.943) 8.056 13.420 ( 0.000 -6.481 6.253) 9.006 14.162 ( 0.000 -3.214 7.318) 7.993 14.204 ( 0.000 -2.561 6.232) 6.738 14.349 ( 0.000 2.338 -3.369) 4.101 14.359 ( 0.000 2.957 -3.959) 4.942 14.882 ( 0.000 0.342 -2.435) 2.459 14.913 ( 0.000 0.421 -2.175) 2.215 15.187 ( 0.000 -5.792 -9.551) 11.170 15.216 ( 0.000 -3.957 -11.466) 12.129 16.050 ( 0.000 1.405 0.010) 1.405 16.138 ( 0.000 0.825 -4.377) 4.454 16.552 ( 0.000 -3.607 1.451) 3.888 16.628 ( 0.000 -5.816 -1.043) 5.909 23.772 ( 0.000 0.395 0.560) 0.686 23.783 ( 0.000 0.318 0.432) 0.536 23.846 ( 0.000 -0.056 2.953) 2.953 23.957 ( 0.000 -1.172 -1.920) 2.249 24.697 ( 0.000 -1.709 0.886) 1.925 24.724 ( 0.000 -2.441 -0.386) 2.472 25.125 ( 0.000 -3.676 7.901) 8.714 25.273 ( 0.000 -6.550 1.914) 6.824 25.403 ( 0.000 11.618 2.585) 11.902 25.527 ( 0.000 8.377 -4.264) 9.399 25.676 ( 0.000 8.029 -5.217) 9.575 25.754 ( 0.000 8.058 -12.008) 14.461 27.782 ( 0.000 4.545 6.215) 7.700 27.889 ( 0.000 1.839 1.320) 2.264 28.838 ( 0.000 -7.233 16.890) 18.374 29.291 ( 0.000 -11.573 -6.219) 13.138 ======================= Grid point 146 (53/72) ======================= q-point: ( 0.25 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( 6.403 13.734 3.606) 15.577 2.952 ( -6.948 3.360 -0.476) 7.733 2.993 ( -8.441 5.302 0.093) 9.969 3.156 ( -6.242 14.366 -2.181) 15.814 3.549 ( 6.190 8.776 11.475) 15.717 3.643 ( 1.265 7.672 -14.316) 16.291 3.788 ( -4.828 7.795 -3.684) 9.881 3.852 ( 5.049 10.396 10.480) 15.601 3.990 ( -3.765 7.037 17.013) 18.792 4.359 ( -12.901 6.238 14.430) 20.336 4.567 ( 12.514 0.125 -11.684) 17.121 4.743 ( 0.931 0.999 -18.409) 18.459 4.915 ( 6.571 8.551 -14.468) 18.045 5.098 ( 6.578 5.806 -20.553) 22.348 5.574 ( 6.884 4.177 10.847) 13.509 5.771 ( 9.038 1.155 19.746) 21.747 5.888 ( 9.122 5.079 1.540) 10.554 6.144 ( -8.058 -7.126 8.495) 13.707 6.317 ( -7.968 -3.626 7.540) 11.554 6.450 ( -6.113 -2.469 2.254) 6.967 6.573 ( -13.326 5.047 11.107) 18.067 6.691 ( 0.150 -7.084 -7.002) 9.962 6.762 ( -3.506 -0.901 -7.858) 8.651 6.905 ( -3.900 0.473 -7.889) 8.813 7.023 ( -4.044 1.340 -2.948) 5.181 7.136 ( 0.787 -2.579 -4.688) 5.408 7.249 ( 4.622 -2.220 5.382) 7.433 7.456 ( 5.742 -0.901 -0.073) 5.813 7.522 ( 1.106 0.209 -4.217) 4.365 7.572 ( -0.680 -6.052 -3.425) 6.987 7.854 ( 2.530 -6.267 -1.670) 6.961 7.939 ( 1.055 -4.817 -4.386) 6.600 8.024 ( 4.197 2.597 5.990) 7.761 8.182 ( -0.101 -4.019 0.927) 4.125 8.282 ( 0.638 0.038 -4.620) 4.664 8.297 ( -0.172 -5.256 -2.196) 5.698 8.474 ( 0.409 -1.540 -6.186) 6.388 8.566 ( 2.682 3.282 -6.187) 7.500 8.669 ( -2.098 -5.686 -4.480) 7.536 8.831 ( -0.430 7.024 -2.198) 7.372 8.907 ( 3.259 9.579 -1.215) 10.191 9.082 ( -0.917 -7.211 -9.243) 11.759 9.446 ( -4.009 -1.993 0.359) 4.492 9.534 ( -3.946 0.976 -2.136) 4.592 9.637 ( 1.724 7.454 -0.354) 7.659 9.697 ( 0.078 1.919 -4.213) 4.630 10.723 ( 2.290 -10.596 1.854) 10.998 10.899 ( -3.693 -12.599 -5.982) 14.428 11.718 ( 1.330 11.413 1.994) 11.662 11.743 ( 0.438 13.314 0.221) 13.323 12.292 ( 3.190 1.155 3.822) 5.110 12.393 ( 3.272 -2.748 -0.819) 4.351 12.943 ( 1.915 1.083 8.888) 9.156 12.967 ( 3.644 1.838 6.731) 7.872 13.282 ( -6.675 -2.382 8.728) 11.243 13.390 ( -4.943 -6.150 3.638) 8.689 14.167 ( 0.516 -3.040 7.123) 7.761 14.198 ( -0.492 -2.566 6.485) 6.992 14.346 ( -0.100 3.020 -2.521) 3.936 14.357 ( -0.239 2.355 -3.285) 4.049 14.883 ( 0.125 0.445 -2.640) 2.680 14.904 ( -0.675 0.405 -2.566) 2.684 15.194 ( 0.549 -5.363 -9.947) 11.314 15.214 ( -0.207 -4.115 -11.276) 12.005 16.113 ( 5.314 0.796 0.524) 5.399 16.201 ( 4.873 0.171 -3.954) 6.278 16.492 ( -4.896 -3.414 1.932) 6.274 16.561 ( -5.379 -4.760 -0.685) 7.215 23.779 ( 0.738 0.590 1.071) 1.428 23.802 ( 0.885 0.150 0.855) 1.240 23.849 ( 0.719 0.121 1.628) 1.783 23.938 ( -1.629 -0.890 -1.700) 2.517 24.737 ( 3.905 -1.520 2.227) 4.745 24.811 ( 5.596 -3.004 -1.012) 6.431 25.090 ( -2.076 -4.838 6.137) 8.086 25.236 ( -3.371 -7.380 1.028) 8.179 25.423 ( 1.865 11.641 1.318) 11.863 25.527 ( -0.424 7.971 -4.604) 9.215 25.668 ( -0.615 8.446 -5.011) 9.840 25.707 ( -3.378 9.651 -9.482) 13.945 27.791 ( 0.846 4.171 5.798) 7.193 27.866 ( -1.815 2.345 2.446) 3.844 28.900 ( 5.271 -7.838 13.435) 16.423 29.218 ( -6.031 -10.846 -2.644) 12.689 ======================= Grid point 147 (54/72) ======================= q-point: (-0.50 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -1.727 5.604 -0.171) 5.867 2.859 ( 1.727 5.604 -0.171) 5.867 2.953 ( -9.329 10.214 -6.286) 15.194 2.953 ( 9.329 10.214 -6.286) 15.194 3.641 ( -2.029 10.996 -10.936) 15.640 3.641 ( 2.029 10.996 -10.936) 15.640 3.841 ( -7.785 6.507 18.102) 20.751 3.841 ( 7.785 6.507 18.102) 20.751 4.059 ( -12.042 9.192 19.071) 24.356 4.059 ( 12.042 9.192 19.071) 24.356 4.736 ( -2.635 -2.774 -16.311) 16.754 4.736 ( 2.635 -2.774 -16.311) 16.754 5.097 ( -6.891 11.573 -22.652) 26.354 5.097 ( 6.891 11.573 -22.652) 26.354 5.809 ( -10.252 -6.652 12.337) 17.365 5.809 ( 10.252 -6.652 12.337) 17.365 6.028 ( -5.968 3.838 16.932) 18.359 6.028 ( 5.968 3.838 16.932) 18.359 6.249 ( -7.041 0.526 8.405) 10.977 6.249 ( 7.041 0.526 8.405) 10.977 6.553 ( -12.460 2.553 -2.655) 12.993 6.553 ( 12.460 2.553 -2.655) 12.993 6.766 ( -3.548 -4.643 -9.110) 10.824 6.766 ( 3.548 -4.643 -9.110) 10.824 7.042 ( -4.667 4.408 -11.117) 12.837 7.042 ( 4.667 4.408 -11.117) 12.837 7.434 ( -6.346 -9.073 3.674) 11.666 7.434 ( 6.346 -9.073 3.674) 11.666 7.575 ( -1.567 -0.200 -2.676) 3.108 7.575 ( 1.567 -0.200 -2.676) 3.108 7.918 ( -2.848 -6.836 -2.515) 7.821 7.918 ( 2.848 -6.836 -2.515) 7.821 8.124 ( -4.147 -0.629 6.902) 8.077 8.124 ( 4.147 -0.629 6.902) 8.077 8.295 ( -0.320 0.507 -3.471) 3.522 8.295 ( 0.320 0.507 -3.471) 3.522 8.511 ( -3.200 -3.401 -2.015) 5.086 8.511 ( 3.200 -3.401 -2.015) 5.086 8.770 ( -5.754 0.109 -9.319) 10.952 8.770 ( 5.754 0.109 -9.319) 10.952 8.996 ( -4.952 7.424 -4.089) 9.816 8.996 ( 4.952 7.424 -4.089) 9.816 9.443 ( -3.243 -4.583 -2.599) 6.187 9.443 ( 3.243 -4.583 -2.599) 6.187 9.680 ( -1.678 4.747 -1.575) 5.276 9.680 ( 1.678 4.747 -1.575) 5.276 10.800 ( -4.425 -11.041 -2.629) 12.181 10.800 ( 4.425 -11.041 -2.629) 12.181 11.742 ( -0.638 13.275 0.939) 13.324 11.742 ( 0.638 13.275 0.939) 13.324 12.389 ( -3.584 -4.211 2.959) 6.271 12.389 ( 3.584 -4.211 2.959) 6.271 13.005 ( -2.492 5.827 8.356) 10.488 13.005 ( 2.492 5.827 8.356) 10.488 13.243 ( -5.414 -6.592 3.849) 9.358 13.243 ( 5.414 -6.592 3.849) 9.358 14.183 ( -0.804 -2.739 6.863) 7.433 14.183 ( 0.804 -2.739 6.863) 7.433 14.349 ( -0.350 2.669 -2.276) 3.525 14.349 ( 0.350 2.669 -2.276) 3.525 14.889 ( -0.507 0.484 -2.895) 2.979 14.889 ( 0.507 0.484 -2.895) 2.979 15.206 ( -0.474 -4.619 -10.701) 11.665 15.206 ( 0.474 -4.619 -10.701) 11.665 16.248 ( -4.347 -0.258 -0.732) 4.415 16.248 ( 4.347 -0.258 -0.732) 4.415 16.435 ( -3.607 -3.343 0.502) 4.944 16.435 ( 3.607 -3.343 0.502) 4.944 23.799 ( -0.804 0.514 1.721) 1.968 23.799 ( 0.804 0.514 1.721) 1.968 23.890 ( -2.436 -0.303 -0.866) 2.603 23.890 ( 2.436 -0.303 -0.866) 2.603 24.840 ( -3.795 -1.413 3.014) 5.048 24.840 ( 3.795 -1.413 3.014) 5.048 25.127 ( -5.441 -8.511 -0.012) 10.102 25.127 ( 5.441 -8.511 -0.012) 10.102 25.484 ( -3.165 10.208 -2.813) 11.052 25.484 ( 3.165 10.208 -2.813) 11.052 25.659 ( -0.384 9.853 -5.289) 11.189 25.659 ( 0.384 9.853 -5.289) 11.189 27.822 ( -1.872 3.317 4.443) 5.852 27.822 ( 1.872 3.317 4.443) 5.852 29.054 ( -7.849 -9.278 5.478) 13.331 29.054 ( 7.849 -9.278 5.478) 13.331 ======================= Grid point 150 (55/72) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 0.000 11.257 -0.660) 11.276 3.157 ( 0.000 3.413 -3.011) 4.551 3.450 ( 0.000 16.368 16.555) 23.280 3.464 ( 0.000 11.751 -3.419) 12.239 3.648 ( 0.000 11.977 22.002) 25.051 3.825 ( 0.000 8.321 -12.563) 15.069 4.058 ( 0.000 11.417 0.500) 11.428 4.100 ( 0.000 9.270 3.909) 10.060 4.233 ( 0.000 5.380 -3.479) 6.407 4.249 ( 0.000 1.814 13.317) 13.440 4.832 ( 0.000 3.018 -21.034) 21.249 4.837 ( 0.000 9.450 1.122) 9.517 4.996 ( 0.000 5.918 -20.962) 21.782 5.025 ( 0.000 14.297 17.474) 22.578 5.458 ( 0.000 -2.551 -1.515) 2.967 5.960 ( 0.000 5.361 -4.450) 6.968 5.989 ( 0.000 -3.778 15.092) 15.558 6.059 ( 0.000 12.924 8.357) 15.391 6.281 ( 0.000 -5.462 13.310) 14.388 6.490 ( 0.000 -3.160 -13.817) 14.174 6.541 ( 0.000 -4.661 -8.401) 9.607 6.703 ( 0.000 -5.850 -0.070) 5.850 6.779 ( 0.000 -2.421 -8.679) 9.011 6.794 ( 0.000 -0.654 0.995) 1.191 6.987 ( 0.000 -4.074 -9.075) 9.947 7.182 ( 0.000 5.568 11.888) 13.128 7.303 ( 0.000 -2.605 1.022) 2.799 7.350 ( 0.000 1.642 1.792) 2.431 7.468 ( 0.000 -5.388 1.534) 5.603 7.485 ( 0.000 -5.308 -5.112) 7.370 7.651 ( 0.000 -9.485 -17.312) 19.740 7.781 ( 0.000 -5.988 -12.906) 14.228 8.029 ( 0.000 2.245 5.036) 5.514 8.141 ( 0.000 -1.600 5.039) 5.287 8.160 ( 0.000 -2.657 0.363) 2.682 8.211 ( 0.000 -4.278 -0.037) 4.278 8.538 ( 0.000 6.503 -6.599) 9.265 8.559 ( 0.000 -6.943 -1.029) 7.019 8.648 ( 0.000 5.510 -7.908) 9.638 8.705 ( 0.000 -10.757 -2.688) 11.088 9.091 ( 0.000 11.993 -2.631) 12.278 9.119 ( 0.000 5.721 -1.255) 5.857 9.467 ( 0.000 -3.560 0.522) 3.598 9.640 ( 0.000 -1.038 -7.562) 7.632 9.733 ( 0.000 6.483 1.532) 6.661 9.809 ( 0.000 7.499 -1.696) 7.688 10.409 ( 0.000 -14.790 0.813) 14.812 10.566 ( 0.000 -20.634 -5.261) 21.294 11.960 ( 0.000 13.380 4.675) 14.173 12.048 ( 0.000 15.007 0.350) 15.011 12.363 ( 0.000 4.902 4.132) 6.412 12.412 ( 0.000 7.010 2.400) 7.409 12.830 ( 0.000 -7.608 10.104) 12.648 12.887 ( 0.000 -3.964 8.241) 9.145 13.246 ( 0.000 -8.563 6.745) 10.901 13.360 ( 0.000 -3.530 3.459) 4.942 14.128 ( 0.000 1.628 3.492) 3.853 14.162 ( 0.000 -0.544 3.432) 3.475 14.387 ( 0.000 0.389 -1.669) 1.713 14.429 ( 0.000 2.758 -3.024) 4.093 14.894 ( 0.000 0.752 -3.649) 3.726 14.908 ( 0.000 -1.126 -5.139) 5.261 15.059 ( 0.000 -4.963 -6.674) 8.317 15.098 ( 0.000 -6.688 -10.665) 12.588 16.084 ( 0.000 1.588 -0.174) 1.598 16.150 ( 0.000 0.092 -3.363) 3.365 16.464 ( 0.000 -4.030 0.052) 4.030 16.493 ( 0.000 -5.840 -0.341) 5.850 23.785 ( 0.000 0.786 0.612) 0.996 23.797 ( 0.000 0.960 0.099) 0.965 23.847 ( 0.000 0.191 2.261) 2.269 23.927 ( 0.000 -1.540 -1.439) 2.108 24.654 ( 0.000 -2.110 0.527) 2.175 24.664 ( 0.000 -2.745 0.042) 2.745 25.056 ( 0.000 -2.451 7.196) 7.602 25.142 ( 0.000 -5.344 3.296) 6.278 25.683 ( 0.000 12.898 -1.536) 12.989 25.741 ( 0.000 10.504 -5.955) 12.074 25.850 ( 0.000 7.300 -4.452) 8.551 25.916 ( 0.000 6.343 -10.453) 12.226 27.932 ( 0.000 9.533 5.572) 11.042 27.959 ( 0.000 4.939 4.357) 6.586 28.631 ( 0.000 -11.587 14.836) 18.825 28.967 ( 0.000 -17.764 -1.818) 17.857 ======================= Grid point 151 (56/72) ======================= q-point: ( 0.25 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 0.852 7.145 -2.254) 7.540 3.034 ( -6.231 4.191 -4.749) 8.885 3.192 ( -10.987 11.234 4.667) 16.392 3.431 ( -11.400 7.817 -4.372) 14.498 3.738 ( 6.672 10.427 15.965) 20.202 3.928 ( 7.334 15.593 -3.137) 17.514 4.009 ( -2.201 11.092 -0.053) 11.309 4.100 ( 2.659 12.336 9.477) 15.782 4.213 ( 0.507 12.700 14.119) 18.997 4.457 ( 5.036 -0.022 3.152) 5.941 4.613 ( -7.660 6.142 10.296) 14.227 4.809 ( -2.712 4.628 -17.304) 18.117 5.152 ( 10.687 7.457 -17.126) 21.520 5.243 ( 11.439 11.736 -6.879) 17.774 5.525 ( 5.118 -3.747 2.288) 6.743 5.813 ( -6.079 -0.494 9.441) 11.240 6.028 ( 0.728 -1.707 4.479) 4.848 6.147 ( 4.888 10.607 4.228) 12.420 6.230 ( -3.244 -0.962 11.076) 11.581 6.403 ( -5.675 -1.087 -7.631) 9.572 6.516 ( -4.936 -6.173 -3.085) 8.485 6.641 ( -0.306 0.565 -0.826) 1.047 6.752 ( -0.143 -0.825 -7.881) 7.925 6.950 ( -1.715 1.075 2.822) 3.473 7.003 ( 2.322 -4.285 -13.607) 14.454 7.048 ( -0.570 0.867 3.593) 3.740 7.261 ( -3.437 0.917 3.840) 5.234 7.330 ( -5.842 -7.282 -2.638) 9.701 7.475 ( 5.472 -3.710 0.369) 6.622 7.532 ( 2.480 -2.083 -5.005) 5.961 7.678 ( 0.755 -10.043 -12.432) 16.000 7.744 ( -2.784 -9.153 -12.474) 15.721 8.074 ( 2.864 1.515 6.809) 7.541 8.155 ( 0.776 -1.124 6.110) 6.260 8.221 ( 4.237 -1.552 1.898) 4.896 8.237 ( 1.990 -3.840 0.678) 4.377 8.515 ( -1.583 4.349 -4.638) 6.552 8.521 ( -3.059 -3.554 -0.305) 4.699 8.668 ( 2.659 1.608 -8.195) 8.764 8.776 ( 4.077 -4.743 -9.972) 11.771 9.099 ( 1.119 8.553 -0.195) 8.628 9.142 ( 2.024 6.998 -1.958) 7.544 9.393 ( -5.100 -3.186 1.396) 6.173 9.529 ( -8.461 -1.269 -4.986) 9.903 9.765 ( 1.664 4.872 -0.162) 5.151 9.804 ( -0.344 7.278 -1.651) 7.471 10.433 ( 2.007 -15.261 -0.573) 15.403 10.545 ( -1.852 -19.427 -4.872) 20.114 12.005 ( 3.512 13.970 3.678) 14.867 12.068 ( 1.495 15.421 0.603) 15.505 12.346 ( -1.220 3.976 4.366) 6.030 12.395 ( -1.934 3.903 2.635) 5.091 12.893 ( 5.772 -7.502 8.837) 12.949 12.939 ( 4.564 -3.330 7.771) 9.608 13.193 ( -4.486 -7.356 6.711) 10.922 13.276 ( -7.038 -3.266 4.412) 8.926 14.136 ( 0.607 1.389 3.577) 3.886 14.161 ( -0.167 -0.006 3.633) 3.637 14.387 ( 0.163 0.398 -2.079) 2.123 14.419 ( -0.826 2.342 -2.727) 3.688 14.897 ( 0.207 0.834 -3.475) 3.580 14.904 ( -0.264 -0.519 -4.354) 4.393 15.068 ( 0.679 -5.446 -8.034) 9.729 15.095 ( -0.282 -6.513 -10.636) 12.475 16.133 ( 4.166 1.023 0.240) 4.296 16.199 ( 3.963 -0.443 -3.031) 5.009 16.410 ( -4.368 -3.669 0.831) 5.765 16.450 ( -3.669 -4.885 -0.755) 6.156 23.797 ( 0.925 1.016 0.783) 1.582 23.812 ( 0.928 0.889 0.388) 1.342 23.851 ( 0.608 0.087 1.541) 1.659 23.915 ( -1.065 -1.209 -1.173) 1.993 24.699 ( 4.234 -1.801 1.657) 4.890 24.741 ( 5.718 -3.240 -0.305) 6.579 25.004 ( -4.233 -3.033 5.963) 7.917 25.090 ( -4.529 -5.857 2.156) 7.711 25.697 ( 1.162 12.490 -2.262) 12.746 25.739 ( -0.207 10.513 -5.404) 11.822 25.849 ( 0.010 7.533 -4.694) 8.875 25.893 ( -1.743 7.133 -8.948) 11.575 27.928 ( -0.044 8.488 5.833) 10.299 27.954 ( -0.540 6.451 4.620) 7.953 28.675 ( 3.817 -12.643 12.295) 18.044 28.913 ( -4.536 -16.884 0.614) 17.494 ======================= Grid point 152 (57/72) ======================= q-point: (-0.50 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( -2.837 5.654 -4.064) 7.519 2.967 ( 2.837 5.654 -4.064) 7.519 3.159 ( -9.601 5.704 -3.209) 11.619 3.159 ( 9.601 5.704 -3.209) 11.619 3.901 ( -6.112 11.549 4.008) 13.668 3.901 ( 6.112 11.549 4.008) 13.668 4.085 ( -4.821 15.783 7.024) 17.935 4.085 ( 4.821 15.783 7.024) 17.935 4.307 ( -8.835 12.395 19.293) 24.575 4.307 ( 8.835 12.395 19.293) 24.575 4.706 ( -6.408 -1.246 -8.758) 10.923 4.706 ( 6.408 -1.246 -8.758) 10.923 5.347 ( -4.477 11.329 -20.478) 23.827 5.347 ( 4.477 11.329 -20.478) 23.827 5.669 ( -7.490 -3.725 12.084) 14.697 5.669 ( 7.490 -3.725 12.084) 14.697 6.138 ( -5.854 -0.573 3.549) 6.870 6.138 ( 5.854 -0.573 3.549) 6.870 6.223 ( -8.357 1.071 5.197) 9.899 6.223 ( 8.357 1.071 5.197) 9.899 6.572 ( -8.923 0.954 -5.744) 10.654 6.572 ( 8.923 0.954 -5.744) 10.654 6.774 ( -3.500 4.027 -0.602) 5.369 6.774 ( 3.500 4.027 -0.602) 5.369 7.088 ( -4.027 -1.370 -11.084) 11.872 7.088 ( 4.027 -1.370 -11.084) 11.872 7.235 ( -3.593 -6.310 6.016) 9.430 7.235 ( 3.593 -6.310 6.016) 9.430 7.564 ( -1.315 -2.476 -6.190) 6.796 7.564 ( 1.315 -2.476 -6.190) 6.796 7.685 ( -1.358 -11.509 -9.596) 15.046 7.685 ( 1.358 -11.509 -9.596) 15.046 8.137 ( -2.390 -0.047 7.538) 7.908 8.137 ( 2.390 -0.047 7.538) 7.908 8.277 ( -0.492 -3.067 2.874) 4.232 8.277 ( 0.492 -3.067 2.874) 4.232 8.483 ( -0.580 2.318 -2.775) 3.662 8.483 ( 0.580 2.318 -2.775) 3.662 8.765 ( -4.707 0.332 -11.172) 12.128 8.765 ( 4.707 0.332 -11.172) 12.128 9.170 ( -1.917 7.130 0.876) 7.435 9.170 ( 1.917 7.130 0.876) 7.435 9.344 ( -4.229 -4.147 -2.696) 6.508 9.344 ( 4.229 -4.147 -2.696) 6.508 9.793 ( -0.790 5.632 -0.746) 5.736 9.793 ( 0.790 5.632 -0.746) 5.736 10.490 ( -2.813 -16.967 -3.160) 17.487 10.490 ( 2.813 -16.967 -3.160) 17.487 12.076 ( -1.747 16.427 1.873) 16.625 12.076 ( 1.747 16.427 1.873) 16.625 12.342 ( -1.664 0.462 3.590) 3.984 12.342 ( 1.664 0.462 3.590) 3.984 13.059 ( -6.530 -8.749 5.642) 12.289 13.059 ( 6.530 -8.749 5.642) 12.289 13.085 ( -7.917 -0.614 7.896) 11.199 13.085 ( 7.917 -0.614 7.896) 11.199 14.152 ( -0.669 0.832 3.725) 3.875 14.152 ( 0.669 0.832 3.725) 3.875 14.398 ( -0.818 1.135 -2.488) 2.854 14.398 ( 0.818 1.135 -2.488) 2.854 14.900 ( -0.075 0.513 -3.471) 3.510 14.900 ( 0.075 0.513 -3.471) 3.510 15.084 ( -0.662 -6.120 -9.937) 11.689 15.084 ( 0.662 -6.120 -9.937) 11.689 16.243 ( -3.862 -0.103 -0.404) 3.884 16.243 ( 3.862 -0.103 -0.404) 3.884 16.354 ( -3.192 -3.777 -0.410) 4.962 16.354 ( 3.192 -3.777 -0.410) 4.962 23.816 ( -0.538 1.079 1.113) 1.641 23.816 ( 0.538 1.079 1.113) 1.641 23.882 ( -1.771 -0.501 -0.334) 1.870 23.882 ( 1.771 -0.501 -0.334) 1.870 24.811 ( -3.578 -1.085 2.803) 4.673 24.811 ( 3.578 -1.085 2.803) 4.673 24.965 ( -4.627 -6.531 1.111) 8.080 24.965 ( 4.627 -6.531 1.111) 8.080 25.725 ( -1.102 11.283 -4.026) 12.030 25.725 ( 1.102 11.283 -4.026) 12.030 25.858 ( -1.000 7.886 -6.056) 9.993 25.858 ( 1.000 7.886 -6.056) 9.993 27.937 ( -0.785 7.681 5.488) 9.473 27.937 ( 0.785 7.681 5.488) 9.473 28.789 ( -5.898 -14.833 6.396) 17.196 28.789 ( 5.898 -14.833 6.396) 17.196 ======================= Grid point 155 (58/72) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 0.000 5.738 -5.347) 7.843 3.200 ( 0.000 -0.003 -6.864) 6.864 3.652 ( 0.000 6.155 -3.560) 7.111 3.697 ( 0.000 3.973 -0.260) 3.981 3.931 ( 0.000 12.627 22.898) 26.149 3.983 ( 0.000 8.064 2.135) 8.342 4.124 ( 0.000 -3.404 22.399) 22.656 4.152 ( 0.000 -3.186 5.080) 5.997 4.325 ( 0.000 3.699 9.199) 9.915 4.371 ( 0.000 2.101 8.295) 8.557 4.881 ( 0.000 2.001 -10.357) 10.549 4.933 ( 0.000 -0.651 -6.877) 6.908 5.229 ( 0.000 13.291 -14.716) 19.830 5.282 ( 0.000 11.336 17.207) 20.605 5.518 ( 0.000 2.955 -13.831) 14.143 5.718 ( 0.000 -14.721 11.774) 18.850 5.996 ( 0.000 2.714 0.081) 2.715 6.122 ( 0.000 -5.658 10.661) 12.069 6.397 ( 0.000 1.728 -19.409) 19.486 6.469 ( 0.000 -4.075 -15.175) 15.712 6.543 ( 0.000 11.546 -7.454) 13.743 6.647 ( 0.000 0.314 -5.268) 5.277 6.746 ( 0.000 -0.911 -7.707) 7.761 6.782 ( 0.000 -2.249 0.301) 2.269 6.945 ( 0.000 4.847 5.350) 7.219 7.155 ( 0.000 -10.399 8.225) 13.258 7.305 ( 0.000 4.034 3.875) 5.593 7.342 ( 0.000 -3.916 2.868) 4.854 7.370 ( 0.000 0.739 -3.526) 3.603 7.458 ( 0.000 4.628 -9.873) 10.904 7.497 ( 0.000 -6.999 -14.220) 15.849 7.607 ( 0.000 -8.795 -11.189) 14.232 8.068 ( 0.000 1.654 5.391) 5.639 8.113 ( 0.000 -0.600 3.714) 3.762 8.117 ( 0.000 -2.219 4.836) 5.321 8.136 ( 0.000 -2.248 2.553) 3.402 8.474 ( 0.000 -0.310 -0.652) 0.722 8.531 ( 0.000 -5.384 -2.418) 5.902 8.701 ( 0.000 7.138 -4.577) 8.479 8.754 ( 0.000 2.764 -5.080) 5.784 9.212 ( 0.000 3.616 1.396) 3.876 9.286 ( 0.000 0.959 -2.548) 2.723 9.408 ( 0.000 3.623 -0.525) 3.661 9.566 ( 0.000 -6.286 -5.594) 8.414 9.879 ( 0.000 8.034 -0.747) 8.068 9.964 ( 0.000 6.582 -5.282) 8.439 10.137 ( 0.000 -9.730 -3.123) 10.219 10.144 ( 0.000 -16.640 -2.887) 16.889 12.224 ( 0.000 10.386 5.171) 11.602 12.297 ( 0.000 5.859 0.948) 5.935 12.513 ( 0.000 8.184 9.176) 12.296 12.540 ( 0.000 3.332 7.321) 8.044 12.653 ( 0.000 -6.156 10.740) 12.379 12.748 ( 0.000 -8.582 7.371) 11.313 13.128 ( 0.000 -0.610 4.505) 4.546 13.228 ( 0.000 -7.738 2.196) 8.044 14.198 ( 0.000 3.573 1.350) 3.820 14.227 ( 0.000 4.544 -0.958) 4.644 14.361 ( 0.000 -0.798 -1.138) 1.390 14.433 ( 0.000 -3.201 -3.351) 4.634 14.883 ( 0.000 -0.412 -8.305) 8.315 14.899 ( 0.000 -0.963 -8.574) 8.628 14.983 ( 0.000 -2.254 -4.891) 5.386 14.992 ( 0.000 -1.833 -3.816) 4.233 16.115 ( 0.000 1.348 -0.862) 1.600 16.140 ( 0.000 -0.928 -2.038) 2.239 16.401 ( 0.000 -1.617 -0.731) 1.774 16.405 ( 0.000 -2.180 -0.567) 2.252 23.803 ( 0.000 0.787 0.663) 1.029 23.812 ( 0.000 0.123 0.297) 0.322 23.860 ( 0.000 1.219 0.844) 1.483 23.893 ( 0.000 -1.657 -0.622) 1.770 24.619 ( 0.000 -0.954 0.315) 1.005 24.621 ( 0.000 -1.162 0.241) 1.187 25.027 ( 0.000 -0.132 6.408) 6.410 25.055 ( 0.000 -2.730 5.126) 5.808 25.895 ( 0.000 6.231 -4.187) 7.507 25.922 ( 0.000 4.885 -7.606) 9.039 25.958 ( 0.000 3.065 -4.405) 5.366 25.997 ( 0.000 0.853 -8.830) 8.871 28.105 ( 0.000 8.571 8.139) 11.820 28.171 ( 0.000 10.591 5.330) 11.856 28.391 ( 0.000 -8.029 10.839) 13.489 28.580 ( 0.000 -17.545 2.067) 17.666 ======================= Grid point 156 (59/72) ======================= q-point: ( 0.25 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( -2.929 3.611 -5.305) 7.054 3.103 ( -4.392 1.511 -6.938) 8.349 3.384 ( -14.586 6.504 -0.978) 16.000 3.476 ( -15.557 -2.039 -5.922) 16.770 3.999 ( 5.546 12.323 22.136) 25.935 4.145 ( 3.312 2.241 11.268) 11.956 4.219 ( 9.883 6.649 13.097) 17.703 4.266 ( 3.313 3.108 3.071) 5.483 4.400 ( 3.024 2.610 10.452) 11.189 4.451 ( 9.516 -0.491 7.521) 12.139 4.750 ( -9.632 6.302 6.444) 13.191 4.846 ( -6.488 -1.898 -5.083) 8.458 5.316 ( 9.987 10.362 -14.424) 20.375 5.450 ( 9.991 3.956 2.667) 11.072 5.574 ( 3.950 5.797 -9.463) 11.779 5.743 ( 0.483 -7.206 5.813) 9.271 5.976 ( 0.026 2.107 -2.520) 3.285 6.097 ( -1.000 -6.317 8.460) 10.605 6.307 ( -7.956 0.850 -10.960) 13.570 6.386 ( -7.642 -5.344 -6.104) 11.145 6.573 ( 3.594 10.875 -9.039) 14.590 6.680 ( 2.667 1.020 -5.515) 6.211 6.742 ( 0.240 0.826 -8.148) 8.193 6.810 ( 0.959 -6.032 -6.458) 8.889 7.039 ( 5.918 2.726 4.784) 8.083 7.124 ( -3.456 0.906 6.484) 7.403 7.213 ( -5.975 -0.782 -0.145) 6.027 7.245 ( -4.462 -1.277 5.655) 7.316 7.433 ( 3.731 -3.319 -7.015) 8.611 7.465 ( 0.214 2.021 -6.553) 6.861 7.474 ( -1.493 -7.858 -13.936) 16.068 7.586 ( -1.675 -6.593 -12.328) 14.080 8.099 ( 0.902 1.407 4.731) 5.017 8.131 ( 1.683 -0.590 5.389) 5.677 8.153 ( 1.400 -2.901 4.189) 5.285 8.172 ( 2.670 -3.129 6.311) 7.533 8.498 ( 3.145 2.733 -1.590) 4.459 8.586 ( 5.527 -5.012 -4.130) 8.527 8.690 ( -1.332 8.702 -4.115) 9.718 8.792 ( 1.920 0.301 -6.618) 6.897 9.202 ( -0.123 2.925 1.717) 3.394 9.270 ( -1.014 -1.048 -0.509) 1.544 9.348 ( -4.240 4.242 -0.369) 6.009 9.472 ( -7.786 -4.544 -3.892) 9.820 9.891 ( 1.127 7.711 -1.338) 7.907 9.956 ( -0.881 7.028 -4.406) 8.341 10.137 ( 0.167 -12.830 -3.529) 13.307 10.149 ( 0.153 -14.324 -3.830) 14.828 12.253 ( 2.976 8.340 4.824) 10.084 12.305 ( 1.752 4.718 2.127) 5.464 12.477 ( -3.462 7.491 7.681) 11.274 12.536 ( -4.987 6.640 5.598) 10.015 12.713 ( 8.086 -6.096 9.590) 13.947 12.808 ( 5.854 -8.376 6.645) 12.189 13.078 ( -4.527 -1.284 5.742) 7.424 13.162 ( -5.706 -6.959 3.669) 9.718 14.209 ( 0.943 4.458 0.982) 4.661 14.238 ( 0.590 5.626 -0.904) 5.729 14.351 ( -0.460 -2.653 -1.055) 2.892 14.410 ( -1.871 -3.753 -2.974) 5.141 14.894 ( 0.993 0.368 -7.442) 7.517 14.914 ( 0.993 -0.058 -6.802) 6.874 14.976 ( -0.496 -2.732 -6.436) 7.009 14.989 ( -0.385 -2.538 -5.192) 5.792 16.156 ( 3.461 1.180 -0.537) 3.696 16.182 ( 3.467 -1.143 -1.759) 4.052 16.357 ( -3.534 -1.000 -0.238) 3.680 16.372 ( -3.021 -2.300 -0.878) 3.898 23.819 ( 1.178 0.910 0.693) 1.641 23.830 ( 1.343 0.166 0.193) 1.367 23.858 ( -0.183 0.957 0.889) 1.318 23.887 ( -0.569 -1.440 -0.425) 1.605 24.672 ( 4.800 -0.444 1.027) 4.928 24.686 ( 5.380 -1.722 0.367) 5.660 24.967 ( -5.108 -0.277 5.202) 7.295 24.995 ( -5.109 -2.929 3.893) 7.059 25.902 ( 0.649 6.083 -4.386) 7.527 25.922 ( 0.027 5.476 -6.944) 8.843 25.957 ( -0.015 2.430 -4.564) 5.170 25.986 ( -0.897 1.189 -7.899) 8.039 28.117 ( 1.160 10.019 7.861) 12.788 28.175 ( -0.105 12.341 5.063) 13.340 28.399 ( 1.195 -11.584 10.176) 15.465 28.541 ( -3.211 -17.050 3.400) 17.680 ======================= Grid point 157 (60/72) ======================= q-point: (-0.50 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( -3.891 5.748 -5.563) 8.895 3.094 ( 3.891 5.748 -5.563) 8.895 3.186 ( -6.083 -2.300 -5.394) 8.450 3.186 ( 6.083 -2.300 -5.394) 8.450 4.139 ( -4.971 10.756 15.341) 19.384 4.139 ( 4.971 10.756 15.341) 19.384 4.292 ( -1.635 -0.511 11.107) 11.238 4.292 ( 1.635 -0.511 11.107) 11.238 4.546 ( -8.314 9.466 9.387) 15.711 4.546 ( 8.314 9.466 9.387) 15.711 4.666 ( -8.780 -2.504 1.435) 9.242 4.666 ( 8.780 -2.504 1.435) 9.242 5.551 ( -7.275 8.252 -12.196) 16.425 5.551 ( 7.275 8.252 -12.196) 16.425 5.666 ( -7.411 -0.284 1.571) 7.581 5.666 ( 7.411 -0.284 1.571) 7.581 6.086 ( -9.097 0.155 -5.178) 10.468 6.086 ( 9.097 0.155 -5.178) 10.468 6.177 ( -8.161 -5.631 3.639) 10.562 6.177 ( 8.161 -5.631 3.639) 10.562 6.678 ( -4.001 6.147 -11.600) 13.724 6.678 ( 4.001 6.147 -11.600) 13.724 6.783 ( -3.506 -3.850 -5.527) 7.593 6.783 ( 3.506 -3.850 -5.527) 7.593 7.073 ( -1.419 3.907 0.482) 4.185 7.073 ( 1.419 3.907 0.482) 4.185 7.181 ( -1.876 -3.031 7.736) 8.517 7.181 ( 1.876 -3.031 7.736) 8.517 7.457 ( -0.458 -2.280 -10.863) 11.109 7.457 ( 0.458 -2.280 -10.863) 11.109 7.526 ( -3.672 -5.654 -10.418) 12.408 7.526 ( 3.672 -5.654 -10.418) 12.408 8.130 ( -1.638 0.498 6.274) 6.504 8.130 ( 1.638 0.498 6.274) 6.504 8.182 ( -1.281 -4.284 5.223) 6.876 8.182 ( 1.281 -4.284 5.223) 6.876 8.615 ( -5.485 8.082 -2.792) 10.159 8.615 ( 5.485 8.082 -2.792) 10.159 8.747 ( -6.547 -3.257 -6.539) 9.809 8.747 ( 6.547 -3.257 -6.539) 9.809 9.264 ( -2.453 1.731 1.230) 3.245 9.264 ( 2.453 1.731 1.230) 3.245 9.287 ( -3.974 -1.154 -0.961) 4.249 9.287 ( 3.974 -1.154 -0.961) 4.249 9.925 ( -1.672 7.419 -2.688) 8.066 9.925 ( 1.672 7.419 -2.688) 8.066 10.145 ( -0.434 -13.850 -4.287) 14.504 10.145 ( 0.434 -13.850 -4.287) 14.504 12.356 ( -5.045 7.776 5.112) 10.585 12.356 ( 5.045 7.776 5.112) 10.585 12.399 ( -5.107 3.236 3.952) 7.223 12.399 ( 5.107 3.236 3.952) 7.223 12.911 ( -6.891 -1.960 5.838) 9.242 12.911 ( 6.891 -1.960 5.838) 9.242 12.999 ( -6.860 -6.907 7.276) 12.153 12.999 ( 6.860 -6.907 7.276) 12.153 14.234 ( -0.999 6.253 0.006) 6.332 14.234 ( 0.999 6.253 0.006) 6.332 14.364 ( -1.731 -4.613 -1.917) 5.286 14.364 ( 1.731 -4.613 -1.917) 5.286 14.919 ( -0.858 1.572 -5.209) 5.508 14.919 ( 0.858 1.572 -5.209) 5.508 14.975 ( -0.602 -3.823 -7.866) 8.767 14.975 ( 0.602 -3.823 -7.866) 8.767 16.250 ( -3.284 0.926 -0.536) 3.454 16.250 ( 3.284 0.926 -0.536) 3.454 16.286 ( -3.025 -2.500 -0.785) 4.003 16.286 ( 3.025 -2.500 -0.785) 4.003 23.842 ( -0.686 1.299 0.592) 1.584 23.842 ( 0.686 1.299 0.592) 1.584 23.867 ( -1.156 -0.943 0.165) 1.501 23.867 ( 1.156 -0.943 0.165) 1.501 24.806 ( -3.685 0.871 2.487) 4.530 24.806 ( 3.685 0.871 2.487) 4.530 24.854 ( -4.030 -3.752 1.955) 5.843 24.854 ( 4.030 -3.752 1.955) 5.843 25.918 ( -0.536 6.021 -5.224) 7.989 25.918 ( 0.536 6.021 -5.224) 7.989 25.965 ( -0.789 1.642 -6.051) 6.319 25.965 ( 0.789 1.642 -6.051) 6.319 28.153 ( -1.716 12.528 6.479) 14.208 28.153 ( 1.716 12.528 6.479) 14.208 28.457 ( -3.723 -15.598 6.833) 17.431 28.457 ( 3.723 -15.598 6.833) 17.431 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 0.000 0.000 -12.641) 12.641 2.663 ( 0.000 0.000 12.641) 12.641 3.229 ( 0.000 0.000 -0.759) 0.759 3.229 ( 0.000 0.000 0.759) 0.759 3.387 ( 0.000 0.000 -3.064) 3.064 3.387 ( 0.000 0.000 3.064) 3.064 3.804 ( 0.000 0.000 -2.837) 2.837 3.804 ( 0.000 0.000 2.837) 2.837 4.146 ( 0.000 0.000 -28.886) 28.886 4.146 ( 0.000 0.000 28.886) 28.886 4.477 ( 0.000 0.000 -23.474) 23.474 4.477 ( 0.000 0.000 23.474) 23.474 4.709 ( 0.000 0.000 -8.347) 8.347 4.709 ( 0.000 0.000 8.347) 8.347 5.561 ( 0.000 0.000 -4.080) 4.080 5.561 ( 0.000 0.000 4.080) 4.080 6.099 ( 0.000 0.000 -21.837) 21.837 6.099 ( 0.000 0.000 21.837) 21.837 6.545 ( 0.000 0.000 -11.727) 11.727 6.545 ( 0.000 0.000 11.727) 11.727 6.826 ( 0.000 0.000 -8.629) 8.629 6.826 ( 0.000 0.000 8.629) 8.629 6.960 ( 0.000 0.000 -3.810) 3.810 6.960 ( 0.000 0.000 3.810) 3.810 7.027 ( 0.000 0.000 -14.956) 14.956 7.027 ( 0.000 0.000 14.956) 14.956 7.372 ( 0.000 0.000 -3.146) 3.146 7.372 ( 0.000 0.000 3.146) 3.146 7.558 ( 0.000 0.000 -23.312) 23.312 7.558 ( 0.000 0.000 23.312) 23.312 7.915 ( 0.000 0.000 -19.306) 19.306 7.915 ( 0.000 0.000 19.306) 19.306 7.992 ( 0.000 0.000 -0.461) 0.461 7.992 ( 0.000 0.000 0.461) 0.461 8.208 ( 0.000 0.000 -1.591) 1.591 8.208 ( 0.000 0.000 1.591) 1.591 8.435 ( 0.000 0.000 -3.428) 3.428 8.435 ( 0.000 0.000 3.428) 3.428 8.688 ( 0.000 0.000 -0.881) 0.881 8.688 ( 0.000 0.000 0.881) 0.881 9.068 ( 0.000 0.000 -14.486) 14.486 9.068 ( 0.000 0.000 14.486) 14.486 9.520 ( 0.000 0.000 -0.362) 0.362 9.520 ( 0.000 0.000 0.362) 0.362 9.536 ( 0.000 0.000 -2.538) 2.538 9.536 ( 0.000 0.000 2.538) 2.538 10.937 ( 0.000 0.000 -7.068) 7.068 10.937 ( 0.000 0.000 7.068) 7.068 11.600 ( 0.000 0.000 -0.184) 0.184 11.600 ( 0.000 0.000 0.184) 0.184 12.260 ( 0.000 0.000 -0.773) 0.773 12.260 ( 0.000 0.000 0.773) 0.773 13.011 ( 0.000 0.000 -0.235) 0.235 13.011 ( 0.000 0.000 0.235) 0.235 13.540 ( 0.000 0.000 -1.741) 1.741 13.540 ( 0.000 0.000 1.741) 1.741 14.272 ( 0.000 0.000 -0.185) 0.185 14.272 ( 0.000 0.000 0.185) 0.185 14.317 ( 0.000 0.000 -1.063) 1.063 14.317 ( 0.000 0.000 1.063) 1.063 14.879 ( 0.000 0.000 -1.303) 1.303 14.879 ( 0.000 0.000 1.303) 1.303 15.132 ( 0.000 0.000 -0.188) 0.188 15.132 ( 0.000 0.000 0.188) 0.188 16.053 ( 0.000 0.000 -2.365) 2.365 16.053 ( 0.000 0.000 2.365) 2.365 16.648 ( 0.000 0.000 -2.936) 2.936 16.648 ( 0.000 0.000 2.936) 2.936 23.778 ( 0.000 0.000 -0.435) 0.435 23.778 ( 0.000 0.000 0.435) 0.435 23.916 ( 0.000 0.000 -3.345) 3.345 23.916 ( 0.000 0.000 3.345) 3.345 24.737 ( 0.000 0.000 -0.902) 0.902 24.737 ( 0.000 0.000 0.902) 0.902 25.356 ( 0.000 0.000 -4.093) 4.093 25.356 ( 0.000 0.000 4.093) 4.093 25.380 ( 0.000 0.000 -11.633) 11.633 25.380 ( 0.000 0.000 11.633) 11.633 25.454 ( 0.000 0.000 -5.322) 5.322 25.454 ( 0.000 0.000 5.322) 5.322 27.836 ( 0.000 0.000 -3.627) 3.627 27.836 ( 0.000 0.000 3.627) 3.627 29.216 ( 0.000 0.000 -12.563) 12.563 29.216 ( 0.000 0.000 12.563) 12.563 ======================= Grid point 177 (62/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 1.379 0.000 -8.968) 9.074 2.683 ( 1.379 0.000 8.968) 9.074 2.953 ( -15.285 0.000 -4.428) 15.914 2.953 ( -15.285 0.000 4.428) 15.914 3.385 ( -0.134 0.000 -3.037) 3.040 3.385 ( -0.134 0.000 3.037) 3.040 4.036 ( 13.308 0.000 -21.258) 25.080 4.036 ( 13.308 0.000 21.258) 25.080 4.215 ( 5.927 0.000 -27.967) 28.588 4.215 ( 5.927 0.000 27.967) 28.588 4.495 ( -0.401 0.000 -25.233) 25.236 4.495 ( -0.401 0.000 25.233) 25.236 4.608 ( -8.171 0.000 -15.355) 17.394 4.608 ( -8.171 0.000 15.355) 17.394 5.714 ( 13.703 0.000 -8.549) 16.151 5.714 ( 13.703 0.000 8.549) 16.151 6.183 ( 6.326 0.000 -18.051) 19.127 6.183 ( 6.326 0.000 18.051) 19.127 6.477 ( -5.746 0.000 -10.171) 11.681 6.477 ( -5.746 0.000 10.171) 11.681 6.694 ( -8.892 0.000 -5.272) 10.338 6.694 ( -8.892 0.000 5.272) 10.338 6.836 ( -11.440 0.000 -10.627) 15.614 6.836 ( -11.440 0.000 10.627) 15.614 6.900 ( -8.482 0.000 -12.388) 15.014 6.900 ( -8.482 0.000 12.388) 15.014 7.448 ( 4.325 0.000 -1.448) 4.561 7.448 ( 4.325 0.000 1.448) 4.561 7.575 ( 6.086 0.000 -10.951) 12.529 7.575 ( 6.086 0.000 10.951) 12.529 7.988 ( -0.362 0.000 -0.541) 0.651 7.988 ( -0.362 0.000 0.541) 0.651 8.139 ( 12.208 0.000 -14.214) 18.737 8.139 ( 12.208 0.000 14.214) 18.737 8.204 ( -0.297 0.000 -1.100) 1.139 8.204 ( -0.297 0.000 1.100) 1.139 8.471 ( 3.706 0.000 -5.104) 6.307 8.471 ( 3.706 0.000 5.104) 6.307 8.692 ( 0.292 0.000 -0.662) 0.723 8.692 ( 0.292 0.000 0.662) 0.723 8.939 ( -10.775 0.000 -15.798) 19.123 8.939 ( -10.775 0.000 15.798) 19.123 9.519 ( -0.126 0.000 -0.263) 0.291 9.519 ( -0.126 0.000 0.263) 0.291 9.544 ( 0.808 0.000 -4.664) 4.733 9.544 ( 0.808 0.000 4.664) 4.733 10.913 ( -1.733 0.000 -5.099) 5.385 10.913 ( -1.733 0.000 5.099) 5.385 11.601 ( 0.129 0.000 -0.130) 0.183 11.601 ( 0.129 0.000 0.130) 0.183 12.363 ( 7.589 0.000 -3.942) 8.551 12.363 ( 7.589 0.000 3.942) 8.551 13.008 ( -0.168 0.000 -0.175) 0.242 13.008 ( -0.168 0.000 0.175) 0.242 13.452 ( -6.558 0.000 -3.873) 7.616 13.452 ( -6.558 0.000 3.873) 7.616 14.283 ( 0.723 0.000 -0.982) 1.220 14.283 ( 0.723 0.000 0.982) 1.220 14.318 ( 0.067 0.000 -0.750) 0.753 14.318 ( 0.067 0.000 0.750) 0.753 14.868 ( -0.785 0.000 -0.903) 1.197 14.868 ( -0.785 0.000 0.903) 1.197 15.132 ( 0.032 0.000 -0.133) 0.136 15.132 ( 0.032 0.000 0.133) 0.136 16.130 ( 6.053 0.000 -2.398) 6.511 16.130 ( 6.053 0.000 2.398) 6.511 16.583 ( -5.263 0.000 -2.416) 5.791 16.583 ( -5.263 0.000 2.416) 5.791 23.796 ( 1.408 0.000 -0.993) 1.723 23.796 ( 1.408 0.000 0.993) 1.723 23.899 ( -1.335 0.000 -2.932) 3.221 23.899 ( -1.335 0.000 2.932) 3.221 24.805 ( 5.347 0.000 -2.553) 5.925 24.805 ( 5.347 0.000 2.553) 5.925 25.322 ( -4.602 0.000 -9.651) 10.692 25.322 ( -4.602 0.000 9.651) 10.692 25.356 ( -0.004 0.000 -2.895) 2.895 25.356 ( -0.004 0.000 2.895) 2.895 25.454 ( -0.006 0.000 -3.764) 3.764 25.454 ( -0.006 0.000 3.764) 3.764 27.832 ( -0.266 0.000 -2.572) 2.586 27.832 ( -0.266 0.000 2.572) 2.586 29.210 ( -0.384 0.000 -8.864) 8.872 29.210 ( -0.384 0.000 8.864) 8.872 ======================= Grid point 179 (63/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.384 ( -0.000 0.000 -0.000) 0.000 4.384 ( -0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 -0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.446 ( -0.000 0.000 -0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 6.027 ( -0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 -0.000) 0.000 6.285 ( 0.000 0.000 -0.000) 0.000 6.312 ( -0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.489 ( -0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.773 ( -0.000 0.000 0.000) 0.000 6.773 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.679 ( -0.000 0.000 0.000) 0.000 7.679 ( 0.000 0.000 0.000) 0.000 7.982 ( 0.000 0.000 0.000) 0.000 7.982 ( 0.000 0.000 0.000) 0.000 8.200 ( 0.000 0.000 0.000) 0.000 8.200 ( 0.000 0.000 0.000) 0.000 8.289 ( 0.000 0.000 0.000) 0.000 8.289 ( -0.000 0.000 0.000) 0.000 8.626 ( -0.000 0.000 0.000) 0.000 8.626 ( -0.000 0.000 0.000) 0.000 8.681 ( 0.000 0.000 -0.000) 0.000 8.681 ( 0.000 0.000 -0.000) 0.000 8.697 ( -0.000 0.000 0.000) 0.000 8.697 ( 0.000 0.000 0.000) 0.000 9.517 ( 0.000 0.000 0.000) 0.000 9.517 ( 0.000 0.000 0.000) 0.000 9.559 ( 0.000 0.000 0.000) 0.000 9.559 ( 0.000 0.000 0.000) 0.000 10.888 ( 0.000 0.000 0.000) 0.000 10.888 ( 0.000 0.000 0.000) 0.000 11.603 ( -0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 12.479 ( 0.000 0.000 0.000) 0.000 12.479 ( 0.000 0.000 0.000) 0.000 13.006 ( -0.000 0.000 0.000) 0.000 13.006 ( 0.000 0.000 0.000) 0.000 13.350 ( -0.000 0.000 0.000) 0.000 13.350 ( 0.000 0.000 0.000) 0.000 14.293 ( 0.000 0.000 0.000) 0.000 14.293 ( 0.000 0.000 0.000) 0.000 14.319 ( 0.000 0.000 0.000) 0.000 14.319 ( 0.000 0.000 0.000) 0.000 14.856 ( 0.000 0.000 0.000) 0.000 14.856 ( 0.000 0.000 0.000) 0.000 15.133 ( 0.000 0.000 0.000) 0.000 15.133 ( 0.000 0.000 0.000) 0.000 16.238 ( -0.000 0.000 0.000) 0.000 16.238 ( 0.000 0.000 0.000) 0.000 16.486 ( 0.000 0.000 0.000) 0.000 16.486 ( 0.000 0.000 0.000) 0.000 23.822 ( -0.000 0.000 0.000) 0.000 23.822 ( 0.000 0.000 0.000) 0.000 23.874 ( -0.000 0.000 0.000) 0.000 23.874 ( 0.000 0.000 0.000) 0.000 24.895 ( 0.000 0.000 0.000) 0.000 24.895 ( 0.000 0.000 0.000) 0.000 25.242 ( 0.000 0.000 0.000) 0.000 25.242 ( 0.000 0.000 0.000) 0.000 25.356 ( 0.000 0.000 0.000) 0.000 25.356 ( 0.000 0.000 0.000) 0.000 25.454 ( 0.000 0.000 0.000) 0.000 25.454 ( 0.000 0.000 0.000) 0.000 27.828 ( -0.000 0.000 0.000) 0.000 27.828 ( 0.000 0.000 0.000) 0.000 29.205 ( -0.000 0.000 0.000) 0.000 29.205 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 185 (64/72) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 0.000 12.118 -12.224) 17.213 2.832 ( 0.000 12.118 12.224) 17.213 3.235 ( 0.000 4.555 -2.682) 5.286 3.235 ( 0.000 4.555 2.682) 5.286 3.579 ( 0.000 14.179 -2.326) 14.368 3.579 ( 0.000 14.179 2.326) 14.368 3.880 ( 0.000 7.665 -0.533) 7.684 3.880 ( 0.000 7.665 0.533) 7.684 4.242 ( 0.000 6.930 -28.501) 29.332 4.242 ( 0.000 6.930 28.501) 29.332 4.503 ( 0.000 2.385 -20.941) 21.077 4.503 ( 0.000 2.385 20.941) 21.077 4.749 ( 0.000 5.370 -5.265) 7.520 4.749 ( 0.000 5.370 5.265) 7.520 5.688 ( 0.000 10.146 -6.907) 12.274 5.688 ( 0.000 10.146 6.907) 12.274 6.064 ( 0.000 -2.906 -22.059) 22.250 6.064 ( 0.000 -2.906 22.059) 22.250 6.455 ( 0.000 -7.656 -12.161) 14.370 6.455 ( 0.000 -7.656 12.161) 14.370 6.732 ( 0.000 -6.666 -9.154) 11.324 6.732 ( 0.000 -6.666 9.154) 11.324 6.903 ( 0.000 -4.934 -5.170) 7.146 6.903 ( 0.000 -4.934 5.170) 7.146 7.089 ( 0.000 3.928 -16.489) 16.950 7.089 ( 0.000 3.928 16.489) 16.950 7.392 ( 0.000 1.183 -3.808) 3.988 7.392 ( 0.000 1.183 3.808) 3.988 7.529 ( 0.000 -2.822 -21.996) 22.176 7.529 ( 0.000 -2.822 21.996) 22.176 7.723 ( 0.000 -11.185 -9.374) 14.594 7.723 ( 0.000 -11.185 9.374) 14.594 8.102 ( 0.000 4.277 -5.962) 7.338 8.102 ( 0.000 4.277 5.962) 7.338 8.249 ( 0.000 2.751 -4.965) 5.676 8.249 ( 0.000 2.751 4.965) 5.676 8.359 ( 0.000 -3.205 -5.222) 6.127 8.359 ( 0.000 -3.205 5.222) 6.127 8.827 ( 0.000 5.881 -0.578) 5.909 8.827 ( 0.000 5.881 0.578) 5.909 8.920 ( 0.000 -6.847 -10.589) 12.610 8.920 ( 0.000 -6.847 10.589) 12.610 9.532 ( 0.000 -0.357 -3.017) 3.038 9.532 ( 0.000 -0.357 3.017) 3.038 9.626 ( 0.000 7.236 -1.753) 7.445 9.626 ( 0.000 7.236 1.753) 7.445 10.803 ( 0.000 -12.129 -6.569) 13.794 10.803 ( 0.000 -12.129 6.569) 13.794 11.732 ( 0.000 11.504 -0.800) 11.532 11.732 ( 0.000 11.504 0.800) 11.532 12.298 ( 0.000 3.667 -0.050) 3.668 12.298 ( 0.000 3.667 0.050) 3.668 13.010 ( 0.000 -0.549 -0.256) 0.606 13.010 ( 0.000 -0.549 0.256) 0.606 13.483 ( 0.000 -4.895 -0.306) 4.905 13.483 ( 0.000 -4.895 0.306) 4.905 14.255 ( 0.000 -3.076 -1.329) 3.351 14.255 ( 0.000 -3.076 1.329) 3.351 14.328 ( 0.000 2.604 -0.269) 2.618 14.328 ( 0.000 2.604 0.269) 2.618 14.873 ( 0.000 -0.646 -1.171) 1.337 14.873 ( 0.000 -0.646 1.171) 1.337 15.084 ( 0.000 -4.043 -0.526) 4.077 15.084 ( 0.000 -4.043 0.526) 4.077 16.070 ( 0.000 1.336 -2.247) 2.614 16.070 ( 0.000 1.336 2.247) 2.614 16.592 ( 0.000 -4.796 -2.253) 5.299 16.592 ( 0.000 -4.796 2.253) 5.299 23.782 ( 0.000 0.351 -0.370) 0.510 23.782 ( 0.000 0.351 0.370) 0.510 23.907 ( 0.000 -0.709 -3.007) 3.089 23.907 ( 0.000 -0.709 3.007) 3.089 24.713 ( 0.000 -2.046 -0.685) 2.158 24.713 ( 0.000 -2.046 0.685) 2.158 25.260 ( 0.000 -5.788 -4.378) 7.258 25.260 ( 0.000 -5.788 4.378) 7.258 25.456 ( 0.000 8.621 -2.852) 9.081 25.456 ( 0.000 8.621 2.852) 9.081 25.617 ( 0.000 9.444 -0.875) 9.484 25.617 ( 0.000 9.444 0.875) 9.484 27.873 ( 0.000 3.611 -2.842) 4.595 27.873 ( 0.000 3.611 2.842) 4.595 29.118 ( 0.000 -8.859 -11.404) 14.440 29.118 ( 0.000 -8.859 11.404) 14.440 ======================= Grid point 187 (65/72) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( -0.740 8.328 -6.747) 10.743 2.828 ( -0.740 8.328 6.747) 10.743 3.036 ( -12.014 9.885 -5.758) 16.589 3.036 ( -12.014 9.885 5.758) 16.589 3.512 ( -1.624 11.815 -2.170) 12.122 3.512 ( -1.624 11.815 2.170) 12.122 4.085 ( 9.623 5.169 -18.576) 21.550 4.085 ( 9.623 5.169 18.576) 21.550 4.310 ( 6.470 6.150 -23.448) 25.090 4.310 ( 6.470 6.150 23.448) 25.090 4.529 ( -0.272 5.098 -21.659) 22.252 4.529 ( -0.272 5.098 21.659) 22.252 4.702 ( -3.486 8.131 -17.737) 19.821 4.702 ( -3.486 8.131 17.737) 19.821 5.781 ( 9.692 5.001 -10.726) 15.297 5.781 ( 9.692 5.001 10.726) 15.297 6.141 ( 4.159 -2.992 -17.713) 18.439 6.141 ( 4.159 -2.992 17.713) 18.439 6.384 ( -4.264 -7.424 -11.375) 14.237 6.384 ( -4.264 -7.424 11.375) 14.237 6.675 ( -2.910 -2.025 -3.822) 5.213 6.675 ( -2.910 -2.025 3.822) 5.213 6.789 ( -11.670 -2.350 -6.832) 13.725 6.789 ( -11.670 -2.350 6.832) 13.725 6.985 ( -7.758 4.952 -6.014) 10.995 6.985 ( -7.758 4.952 6.014) 10.995 7.422 ( 4.035 -3.681 -6.140) 8.218 7.422 ( 4.035 -3.681 6.140) 8.218 7.517 ( 1.820 -2.890 -5.268) 6.279 7.517 ( 1.820 -2.890 5.268) 6.279 7.841 ( 4.841 -11.510 -2.390) 12.713 7.841 ( 4.841 -11.510 2.390) 12.713 8.194 ( 6.048 3.037 -3.820) 7.771 8.194 ( 6.048 3.037 3.820) 7.771 8.254 ( 0.770 3.405 -7.781) 8.528 8.254 ( 0.770 3.405 7.781) 8.528 8.388 ( 3.225 -3.274 -5.066) 6.840 8.388 ( 3.225 -3.274 5.066) 6.840 8.759 ( -7.177 -3.618 -6.675) 10.448 8.759 ( -7.177 -3.618 6.675) 10.448 8.924 ( 1.521 5.894 -4.545) 7.597 8.924 ( 1.521 5.894 4.545) 7.597 9.476 ( -4.064 -1.777 -2.736) 5.212 9.476 ( -4.064 -1.777 2.736) 5.212 9.646 ( 1.387 6.268 -1.324) 6.555 9.646 ( 1.387 6.268 1.324) 6.555 10.788 ( -1.133 -11.464 -4.703) 12.443 10.788 ( -1.133 -11.464 4.703) 12.443 11.742 ( 0.694 12.238 -0.514) 12.269 11.742 ( 0.694 12.238 0.515) 12.269 12.357 ( 4.184 0.152 -2.669) 4.965 12.357 ( 4.184 0.152 2.669) 4.965 13.035 ( 2.322 1.360 -0.408) 2.722 13.035 ( 2.322 1.360 0.408) 2.722 13.399 ( -6.614 -4.501 -2.825) 8.484 13.399 ( -6.614 -4.501 2.825) 8.484 14.265 ( 0.760 -3.217 -1.671) 3.703 14.265 ( 0.760 -3.217 1.671) 3.703 14.325 ( -0.274 2.362 -0.667) 2.469 14.325 ( -0.274 2.362 0.667) 2.469 14.868 ( -0.425 -0.113 -0.762) 0.879 14.868 ( -0.425 -0.113 0.762) 0.879 15.083 ( -0.022 -4.225 -0.350) 4.239 15.083 ( -0.022 -4.225 0.350) 4.239 16.138 ( 5.439 0.659 -2.251) 5.924 16.138 ( 5.439 0.659 2.251) 5.924 16.533 ( -4.827 -4.294 -1.968) 6.753 16.533 ( -4.827 -4.294 1.968) 6.753 23.799 ( 1.329 0.299 -0.799) 1.579 23.799 ( 1.329 0.299 0.799) 1.579 23.894 ( -1.030 -0.387 -2.570) 2.796 23.894 ( -1.030 -0.387 2.570) 2.796 24.779 ( 5.316 -2.179 -2.004) 6.085 24.779 ( 5.316 -2.179 2.004) 6.085 25.206 ( -4.503 -6.350 -4.465) 8.974 25.206 ( -4.503 -6.350 4.465) 8.974 25.460 ( 0.239 8.844 -2.238) 9.126 25.460 ( 0.239 8.844 2.238) 9.126 25.609 ( -0.561 9.619 -0.239) 9.638 25.609 ( -0.561 9.619 0.239) 9.638 27.870 ( -0.234 3.658 -2.032) 4.191 27.870 ( -0.234 3.658 2.032) 4.191 29.112 ( -0.374 -8.854 -8.054) 11.975 29.112 ( -0.374 -8.854 8.054) 11.975 ======================= Grid point 189 (66/72) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( -0.000 3.107 0.000) 3.107 2.794 ( 0.000 3.107 0.000) 3.107 2.905 ( -0.000 15.083 0.000) 15.083 2.905 ( 0.000 15.083 0.000) 15.083 3.498 ( -0.000 11.297 0.000) 11.297 3.498 ( 0.000 11.297 0.000) 11.297 4.202 ( -0.000 -0.142 0.000) 0.142 4.202 ( 0.000 -0.142 0.000) 0.142 4.415 ( -0.000 4.714 -0.000) 4.714 4.415 ( 0.000 4.714 0.000) 4.714 4.531 ( 0.000 7.987 -0.000) 7.987 4.531 ( 0.000 7.987 0.000) 7.987 4.616 ( 0.000 13.652 -0.000) 13.652 4.616 ( -0.000 13.652 0.000) 13.652 6.067 ( -0.000 3.321 -0.000) 3.321 6.067 ( 0.000 3.321 -0.000) 3.321 6.082 ( -0.000 -8.759 0.000) 8.759 6.082 ( 0.000 -8.759 0.000) 8.759 6.353 ( -0.000 -9.810 0.000) 9.810 6.353 ( 0.000 -9.810 0.000) 9.810 6.532 ( 0.000 9.104 -0.000) 9.104 6.532 ( 0.000 9.104 0.000) 9.104 6.693 ( 0.000 -1.623 0.000) 1.623 6.693 ( 0.000 -1.623 0.000) 1.623 6.860 ( -0.000 4.757 0.000) 4.757 6.860 ( 0.000 4.757 0.000) 4.757 7.506 ( -0.000 0.069 0.000) 0.069 7.506 ( 0.000 0.069 0.000) 0.069 7.531 ( -0.000 -10.647 -0.000) 10.647 7.531 ( 0.000 -10.647 -0.000) 10.647 7.897 ( 0.000 -10.529 0.000) 10.529 7.897 ( 0.000 -10.529 0.000) 10.529 8.239 ( 0.000 3.613 0.000) 3.613 8.239 ( 0.000 3.613 0.000) 3.613 8.293 ( 0.000 0.650 0.000) 0.650 8.293 ( 0.000 0.650 0.000) 0.650 8.544 ( -0.000 -6.726 0.000) 6.726 8.544 ( 0.000 -6.726 0.000) 6.726 8.548 ( -0.000 -0.919 -0.000) 0.919 8.548 ( 0.000 -0.919 -0.000) 0.919 8.955 ( 0.000 12.326 0.000) 12.326 8.955 ( 0.000 12.326 0.000) 12.326 9.416 ( 0.000 -5.240 0.000) 5.240 9.416 ( 0.000 -5.240 0.000) 5.240 9.666 ( 0.000 5.858 0.000) 5.858 9.666 ( 0.000 5.858 0.000) 5.858 10.771 ( 0.000 -10.819 0.000) 10.819 10.771 ( 0.000 -10.819 0.000) 10.819 11.751 ( 0.000 12.973 0.000) 12.973 11.751 ( 0.000 12.973 0.000) 12.973 12.417 ( -0.000 -3.876 0.000) 3.876 12.417 ( 0.000 -3.876 0.000) 3.876 13.089 ( 0.000 5.813 0.000) 5.813 13.089 ( 0.000 5.813 0.000) 5.813 13.283 ( -0.000 -6.082 0.000) 6.082 13.283 ( 0.000 -6.082 0.000) 6.082 14.277 ( 0.000 -3.506 0.000) 3.506 14.277 ( 0.000 -3.506 0.000) 3.506 14.320 ( -0.000 2.262 0.000) 2.262 14.320 ( 0.000 2.262 0.000) 2.262 14.861 ( 0.000 0.411 0.000) 0.411 14.861 ( 0.000 0.411 0.000) 0.411 15.083 ( 0.000 -4.388 0.000) 4.388 15.083 ( 0.000 -4.388 0.000) 4.388 16.238 ( -0.000 -0.037 0.000) 0.037 16.238 ( 0.000 -0.037 0.000) 0.037 16.441 ( 0.000 -3.757 0.000) 3.757 16.441 ( 0.000 -3.757 0.000) 3.757 23.822 ( -0.000 0.098 0.000) 0.098 23.822 ( 0.000 0.098 0.000) 0.098 23.875 ( 0.000 0.067 0.000) 0.067 23.875 ( 0.000 0.067 0.000) 0.067 24.875 ( -0.000 -1.623 0.000) 1.623 24.875 ( 0.000 -1.623 0.000) 1.623 25.122 ( -0.000 -7.523 0.000) 7.523 25.122 ( 0.000 -7.523 0.000) 7.523 25.463 ( -0.000 9.101 0.000) 9.101 25.463 ( 0.000 9.101 0.000) 9.101 25.601 ( -0.000 9.702 0.000) 9.702 25.601 ( 0.000 9.702 -0.000) 9.702 27.867 ( -0.000 3.705 0.000) 3.705 27.867 ( 0.000 3.705 0.000) 3.705 29.107 ( -0.000 -8.849 0.000) 8.849 29.107 ( 0.000 -8.849 0.000) 8.849 ======================= Grid point 195 (67/72) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( 0.000 5.589 -6.926) 8.900 3.021 ( 0.000 5.589 6.926) 8.900 3.428 ( 0.000 9.860 -4.183) 10.710 3.428 ( 0.000 9.860 4.183) 10.710 3.918 ( 0.000 16.652 -3.372) 16.990 3.918 ( 0.000 16.652 3.372) 16.990 4.142 ( 0.000 15.633 -0.082) 15.633 4.142 ( 0.000 15.633 0.082) 15.633 4.352 ( 0.000 3.510 -18.185) 18.520 4.352 ( 0.000 3.510 18.185) 18.520 4.579 ( 0.000 4.675 -14.187) 14.938 4.579 ( 0.000 4.675 14.187) 14.938 4.966 ( 0.000 12.814 -9.302) 15.834 4.966 ( 0.000 12.814 9.302) 15.834 5.844 ( 0.000 1.391 -25.724) 25.762 5.844 ( 0.000 1.391 25.724) 25.762 6.041 ( 0.000 1.097 -13.393) 13.437 6.041 ( 0.000 1.097 13.393) 13.437 6.278 ( 0.000 -5.995 -14.487) 15.679 6.278 ( 0.000 -5.995 14.487) 15.679 6.593 ( 0.000 -6.211 -11.374) 12.960 6.593 ( 0.000 -6.211 11.374) 12.960 6.774 ( 0.000 -6.373 -6.562) 9.147 6.774 ( 0.000 -6.373 6.562) 9.147 7.165 ( 0.000 3.210 -19.117) 19.385 7.165 ( 0.000 3.210 19.117) 19.385 7.377 ( 0.000 -4.009 -3.691) 5.449 7.377 ( 0.000 -4.009 3.691) 5.449 7.426 ( 0.000 -5.652 -8.577) 10.272 7.426 ( 0.000 -5.652 8.577) 10.272 7.535 ( 0.000 -5.258 -9.263) 10.652 7.535 ( 0.000 -5.258 9.263) 10.652 8.155 ( 0.000 1.029 -3.519) 3.666 8.155 ( 0.000 1.029 3.519) 3.666 8.229 ( 0.000 -2.684 -0.825) 2.808 8.229 ( 0.000 -2.684 0.825) 2.808 8.431 ( 0.000 7.448 -0.055) 7.448 8.431 ( 0.000 7.448 0.055) 7.448 8.659 ( 0.000 -8.226 -2.803) 8.691 8.659 ( 0.000 -8.226 2.803) 8.691 9.078 ( 0.000 9.150 -1.652) 9.298 9.078 ( 0.000 9.150 1.652) 9.298 9.516 ( 0.000 -1.501 -4.506) 4.750 9.516 ( 0.000 -1.501 4.506) 4.750 9.772 ( 0.000 6.198 -2.185) 6.572 9.772 ( 0.000 6.198 2.185) 6.572 10.463 ( 0.000 -18.372 -4.451) 18.903 10.463 ( 0.000 -18.372 4.451) 18.903 12.029 ( 0.000 14.806 -2.296) 14.983 12.029 ( 0.000 14.806 2.296) 14.983 12.419 ( 0.000 7.703 -1.483) 7.844 12.419 ( 0.000 7.703 1.483) 7.844 12.953 ( 0.000 -5.468 -1.695) 5.725 12.953 ( 0.000 -5.468 1.695) 5.725 13.355 ( 0.000 -6.775 -3.525) 7.637 13.355 ( 0.000 -6.775 3.525) 7.637 14.191 ( 0.000 -1.393 -1.198) 1.837 14.191 ( 0.000 -1.393 1.198) 1.837 14.390 ( 0.000 2.002 -1.353) 2.417 14.390 ( 0.000 2.002 1.353) 2.417 14.841 ( 0.000 -2.530 -0.234) 2.541 14.841 ( 0.000 -2.530 0.234) 2.541 14.994 ( 0.000 -3.494 -0.040) 3.494 14.994 ( 0.000 -3.494 0.040) 3.494 16.098 ( 0.000 1.090 -1.709) 2.027 16.098 ( 0.000 1.090 1.709) 2.027 16.477 ( 0.000 -5.235 -1.015) 5.333 16.477 ( 0.000 -5.235 1.015) 5.333 23.794 ( 0.000 0.804 -0.327) 0.868 23.794 ( 0.000 0.804 0.327) 0.868 23.891 ( 0.000 -0.728 -2.127) 2.249 23.891 ( 0.000 -0.728 2.127) 2.249 24.662 ( 0.000 -2.428 -0.273) 2.443 24.662 ( 0.000 -2.428 0.273) 2.443 25.159 ( 0.000 -3.671 -2.306) 4.335 25.159 ( 0.000 -3.671 2.306) 4.335 25.671 ( 0.000 10.202 -0.812) 10.235 25.671 ( 0.000 10.202 0.812) 10.235 25.805 ( 0.000 7.543 -0.692) 7.575 25.805 ( 0.000 7.543 0.692) 7.575 27.995 ( 0.000 7.905 -0.724) 7.938 27.995 ( 0.000 7.905 0.724) 7.938 28.864 ( 0.000 -14.259 -8.599) 16.651 28.864 ( 0.000 -14.259 8.599) 16.651 ======================= Grid point 197 (68/72) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( -4.652 4.331 -2.312) 6.763 2.946 ( -4.652 4.331 2.312) 6.763 3.271 ( -10.260 7.990 -6.381) 14.485 3.271 ( -10.260 7.990 6.381) 14.485 3.891 ( -0.372 21.974 -2.336) 22.101 3.891 ( -0.372 21.974 2.336) 22.101 4.236 ( 2.844 7.577 -12.194) 14.635 4.236 ( 2.844 7.577 12.194) 14.635 4.429 ( 7.734 6.138 -5.043) 11.087 4.429 ( 7.734 6.138 5.043) 11.087 4.673 ( 3.413 6.294 -15.002) 16.623 4.673 ( 3.413 6.294 15.002) 16.623 4.959 ( 0.609 14.612 -13.113) 19.643 4.959 ( 0.609 14.612 13.113) 19.643 5.836 ( 3.098 -0.225 -16.039) 16.337 5.836 ( 3.098 -0.225 16.039) 16.337 6.084 ( -0.955 -5.343 -1.585) 5.655 6.084 ( -0.955 -5.343 1.585) 5.655 6.258 ( 0.353 -0.261 -8.815) 8.826 6.258 ( 0.353 -0.261 8.815) 8.826 6.594 ( -1.641 -4.798 -7.116) 8.738 6.594 ( -1.641 -4.798 7.116) 8.738 6.745 ( -0.963 -3.703 -7.612) 8.520 6.745 ( -0.963 -3.703 7.612) 8.520 7.061 ( -8.370 2.940 -3.611) 9.578 7.061 ( -8.370 2.940 3.611) 9.578 7.329 ( 0.002 -3.050 -5.587) 6.366 7.329 ( 0.002 -3.050 5.587) 6.366 7.477 ( 1.345 -2.315 -2.913) 3.956 7.477 ( 1.345 -2.315 2.913) 3.956 7.569 ( 2.256 -12.210 -1.651) 12.526 7.569 ( 2.256 -12.210 1.651) 12.526 8.225 ( 4.050 -1.332 -3.351) 5.423 8.225 ( 4.050 -1.332 3.351) 5.423 8.262 ( 2.956 -0.905 -1.000) 3.249 8.262 ( 2.956 -0.905 1.000) 3.249 8.437 ( 0.338 5.973 -2.878) 6.639 8.437 ( 0.338 5.973 2.878) 6.639 8.630 ( -2.018 -3.928 -4.676) 6.432 8.630 ( -2.018 -3.928 4.676) 6.432 9.107 ( 2.794 7.984 -1.253) 8.551 9.107 ( 2.794 7.984 1.253) 8.551 9.442 ( -6.258 -1.670 -3.553) 7.388 9.442 ( -6.258 -1.670 3.553) 7.388 9.777 ( 0.504 5.763 -1.209) 5.910 9.777 ( 0.504 5.763 1.209) 5.910 10.459 ( -0.299 -18.046 -3.195) 18.329 10.459 ( -0.299 -18.046 3.195) 18.329 12.057 ( 2.226 15.525 -1.609) 15.766 12.057 ( 2.226 15.525 1.609) 15.766 12.404 ( -1.416 4.965 -1.446) 5.362 12.404 ( -1.416 4.965 1.446) 5.362 13.001 ( 4.363 -5.410 -1.518) 7.114 13.001 ( 4.363 -5.410 1.518) 7.114 13.292 ( -5.229 -5.193 -2.575) 7.807 13.292 ( -5.229 -5.193 2.575) 7.807 14.200 ( 0.629 -1.479 -1.072) 1.932 14.200 ( 0.629 -1.479 1.072) 1.932 14.379 ( -0.830 1.648 -1.311) 2.264 14.379 ( -0.830 1.648 1.311) 2.264 14.854 ( 0.991 -1.404 -0.707) 1.859 14.854 ( 0.991 -1.404 0.707) 1.859 14.983 ( -0.840 -4.218 -0.475) 4.327 14.983 ( -0.840 -4.218 0.475) 4.327 16.151 ( 4.334 0.477 -1.713) 4.685 16.151 ( 4.334 0.477 1.713) 4.685 16.430 ( -3.867 -4.645 -1.151) 6.153 16.430 ( -3.867 -4.645 1.151) 6.153 23.810 ( 1.198 0.778 -0.476) 1.506 23.810 ( 1.198 0.778 0.476) 1.506 23.885 ( -0.497 -0.459 -1.760) 1.886 23.885 ( -0.497 -0.459 1.760) 1.886 24.726 ( 5.408 -2.493 -1.107) 6.056 24.726 ( 5.408 -2.493 1.107) 6.056 25.092 ( -5.591 -4.179 -2.355) 7.367 25.092 ( -5.591 -4.179 2.355) 7.367 25.679 ( 0.556 10.375 -0.632) 10.409 25.679 ( 0.556 10.375 0.632) 10.409 25.800 ( -0.337 7.656 -0.406) 7.674 25.800 ( -0.337 7.656 0.406) 7.674 27.993 ( -0.099 8.057 -0.693) 8.088 27.993 ( -0.099 8.057 0.693) 8.088 28.858 ( -0.418 -14.346 -6.101) 15.595 28.858 ( -0.418 -14.346 6.101) 15.595 ======================= Grid point 199 (69/72) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( -0.000 5.702 0.000) 5.702 2.890 ( 0.000 5.702 0.000) 5.702 3.129 ( 0.000 4.146 0.000) 4.146 3.129 ( 0.000 4.146 0.000) 4.146 3.891 ( -0.000 23.399 0.000) 23.399 3.891 ( 0.000 23.399 0.000) 23.399 4.264 ( -0.000 5.434 0.000) 5.434 4.264 ( 0.000 5.434 0.000) 5.434 4.559 ( -0.000 7.588 -0.000) 7.588 4.559 ( 0.000 7.588 0.000) 7.588 4.672 ( -0.000 4.739 -0.000) 4.739 4.672 ( 0.000 4.739 0.000) 4.739 4.979 ( 0.000 18.793 0.000) 18.793 4.979 ( -0.000 18.793 0.000) 18.793 5.961 ( -0.000 -1.285 -0.000) 1.285 5.961 ( 0.000 -1.285 -0.000) 1.285 6.032 ( -0.000 -11.465 0.000) 11.465 6.032 ( 0.000 -11.465 0.000) 11.465 6.233 ( -0.000 2.523 0.000) 2.523 6.233 ( 0.000 2.523 0.000) 2.523 6.533 ( 0.000 -4.319 0.000) 4.319 6.533 ( 0.000 -4.319 0.000) 4.319 6.843 ( 0.000 11.667 -0.000) 11.667 6.843 ( -0.000 11.667 0.000) 11.667 6.861 ( -0.000 -6.637 0.000) 6.637 6.861 ( 0.000 -6.637 0.000) 6.637 7.346 ( 0.000 -4.690 0.000) 4.690 7.346 ( 0.000 -4.690 0.000) 4.690 7.490 ( 0.000 -1.818 -0.000) 1.818 7.490 ( -0.000 -1.818 0.000) 1.818 7.598 ( 0.000 -14.801 0.000) 14.801 7.598 ( 0.000 -14.801 0.000) 14.801 8.279 ( -0.000 -2.014 -0.000) 2.014 8.279 ( 0.000 -2.014 0.000) 2.014 8.304 ( 0.000 -1.583 0.000) 1.583 8.304 ( 0.000 -1.583 0.000) 1.583 8.440 ( 0.000 2.088 0.000) 2.088 8.440 ( -0.000 2.088 0.000) 2.088 8.604 ( 0.000 4.143 -0.000) 4.143 8.604 ( 0.000 4.143 -0.000) 4.143 9.179 ( -0.000 8.115 0.000) 8.115 9.179 ( 0.000 8.115 0.000) 8.115 9.318 ( -0.000 -3.677 0.000) 3.677 9.318 ( 0.000 -3.677 0.000) 3.677 9.786 ( 0.000 5.253 0.000) 5.253 9.786 ( 0.000 5.253 0.000) 5.253 10.454 ( 0.000 -17.696 0.000) 17.696 10.454 ( 0.000 -17.696 0.000) 17.696 12.094 ( -0.000 17.536 0.000) 17.536 12.094 ( 0.000 17.536 0.000) 17.536 12.377 ( -0.000 0.686 0.000) 0.686 12.377 ( 0.000 0.686 0.000) 0.686 13.113 ( -0.000 -8.923 0.000) 8.923 13.113 ( 0.000 -8.923 0.000) 8.923 13.169 ( -0.000 0.206 0.000) 0.206 13.169 ( 0.000 0.206 0.000) 0.206 14.209 ( -0.000 -1.552 0.000) 1.552 14.209 ( 0.000 -1.552 0.000) 1.552 14.366 ( -0.000 1.303 0.000) 1.303 14.366 ( 0.000 1.303 0.000) 1.303 14.869 ( 0.000 0.242 0.000) 0.242 14.869 ( 0.000 0.242 0.000) 0.242 14.970 ( 0.000 -5.472 -0.000) 5.472 14.970 ( 0.000 -5.472 0.000) 5.472 16.237 ( -0.000 0.014 0.000) 0.014 16.237 ( 0.000 0.014 0.000) 0.014 16.351 ( -0.000 -4.199 0.000) 4.199 16.351 ( 0.000 -4.199 0.000) 4.199 23.830 ( -0.000 0.665 0.000) 0.665 23.830 ( 0.000 0.665 0.000) 0.665 23.875 ( -0.000 -0.115 0.000) 0.115 23.875 ( 0.000 -0.115 0.000) 0.115 24.841 ( -0.000 -1.264 0.000) 1.264 24.841 ( 0.000 -1.264 0.000) 1.264 24.975 ( -0.000 -5.961 0.000) 5.961 24.975 ( 0.000 -5.961 0.000) 5.961 25.687 ( -0.000 10.583 0.000) 10.583 25.687 ( 0.000 10.583 0.000) 10.583 25.795 ( -0.000 7.727 0.000) 7.727 25.795 ( 0.000 7.727 0.000) 7.727 27.992 ( 0.000 8.211 0.000) 8.211 27.992 ( 0.000 8.211 0.000) 8.211 28.852 ( -0.000 -14.436 0.000) 14.436 28.852 ( 0.000 -14.436 0.000) 14.436 ======================= Grid point 205 (70/72) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( 0.000 2.020 -1.900) 2.773 3.102 ( 0.000 2.020 1.900) 2.773 3.565 ( 0.000 3.003 -1.736) 3.469 3.565 ( 0.000 3.003 1.736) 3.469 4.220 ( 0.000 9.018 -7.385) 11.656 4.220 ( 0.000 9.018 7.385) 11.656 4.360 ( 0.000 4.243 -12.217) 12.933 4.360 ( 0.000 4.243 12.217) 12.933 4.455 ( 0.000 4.428 -1.385) 4.639 4.455 ( 0.000 4.428 1.385) 4.639 4.678 ( 0.000 2.685 -7.539) 8.003 4.678 ( 0.000 2.685 7.539) 8.003 5.188 ( 0.000 7.644 -9.783) 12.415 5.188 ( 0.000 7.644 9.783) 12.415 5.801 ( 0.000 -6.122 -21.168) 22.036 5.801 ( 0.000 -6.122 21.168) 22.036 6.017 ( 0.000 2.554 -0.900) 2.708 6.017 ( 0.000 2.554 0.900) 2.708 6.290 ( 0.000 2.827 -2.072) 3.505 6.290 ( 0.000 2.827 2.072) 3.505 6.438 ( 0.000 -7.895 -11.084) 13.608 6.438 ( 0.000 -7.895 11.084) 13.608 6.684 ( 0.000 -1.632 -2.660) 3.120 6.684 ( 0.000 -1.632 2.660) 3.120 7.205 ( 0.000 -0.031 -10.872) 10.872 7.205 ( 0.000 -0.031 10.872) 10.872 7.311 ( 0.000 0.141 -2.605) 2.609 7.311 ( 0.000 0.141 2.605) 2.609 7.350 ( 0.000 -0.843 -1.959) 2.133 7.350 ( 0.000 -0.843 1.959) 2.133 7.441 ( 0.000 -4.465 -5.406) 7.012 7.441 ( 0.000 -4.465 5.406) 7.012 8.163 ( 0.000 0.125 -0.474) 0.490 8.163 ( 0.000 0.125 0.474) 0.490 8.187 ( 0.000 -1.201 -0.976) 1.548 8.187 ( 0.000 -1.201 0.976) 1.548 8.482 ( 0.000 -1.978 -1.568) 2.524 8.482 ( 0.000 -1.978 1.568) 2.524 8.669 ( 0.000 6.088 -1.898) 6.377 8.669 ( 0.000 6.088 1.898) 6.377 9.230 ( 0.000 5.012 -1.461) 5.221 9.230 ( 0.000 5.012 1.461) 5.221 9.449 ( 0.000 -4.467 -4.649) 6.447 9.449 ( 0.000 -4.467 4.649) 6.447 9.892 ( 0.000 5.207 -2.139) 5.629 9.892 ( 0.000 5.207 2.139) 5.629 10.112 ( 0.000 -12.083 -0.317) 12.087 10.112 ( 0.000 -12.083 0.317) 12.087 12.290 ( 0.000 7.934 -1.725) 8.120 12.290 ( 0.000 7.934 1.725) 8.120 12.611 ( 0.000 9.180 -0.590) 9.199 12.611 ( 0.000 9.180 0.590) 9.199 12.795 ( 0.000 -8.071 -2.848) 8.559 12.795 ( 0.000 -8.071 2.848) 8.559 13.210 ( 0.000 -5.571 -3.357) 6.505 13.210 ( 0.000 -5.571 3.357) 6.505 14.224 ( 0.000 3.761 -0.628) 3.813 14.224 ( 0.000 3.761 0.628) 3.813 14.375 ( 0.000 -3.138 -2.381) 3.939 14.375 ( 0.000 -3.138 2.381) 3.939 14.791 ( 0.000 -1.325 -0.372) 1.376 14.791 ( 0.000 -1.325 0.372) 1.376 14.950 ( 0.000 -0.891 -0.503) 1.024 14.950 ( 0.000 -0.891 0.503) 1.024 16.113 ( 0.000 0.321 -0.659) 0.733 16.113 ( 0.000 0.321 0.659) 0.733 16.395 ( 0.000 -2.071 -0.214) 2.082 16.395 ( 0.000 -2.071 0.214) 2.082 23.812 ( 0.000 0.613 -0.252) 0.663 23.812 ( 0.000 0.613 0.252) 0.663 23.878 ( 0.000 -0.425 -0.879) 0.977 23.878 ( 0.000 -0.425 0.879) 0.977 24.622 ( 0.000 -1.062 -0.046) 1.063 24.622 ( 0.000 -1.062 0.046) 1.063 25.106 ( 0.000 -1.306 -0.719) 1.491 25.106 ( 0.000 -1.306 0.719) 1.491 25.839 ( 0.000 4.572 -0.025) 4.572 25.839 ( 0.000 4.572 0.025) 4.572 25.916 ( 0.000 2.629 -0.173) 2.634 25.916 ( 0.000 2.629 0.173) 2.634 28.205 ( 0.000 11.037 -1.813) 11.185 28.205 ( 0.000 11.037 1.813) 11.185 28.550 ( 0.000 -13.792 -4.982) 14.664 28.550 ( 0.000 -13.792 4.982) 14.664 ======================= Grid point 207 (71/72) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( -3.876 2.167 -0.567) 4.477 3.021 ( -3.876 2.167 0.567) 4.477 3.364 ( -14.098 1.679 -2.235) 14.372 3.364 ( -14.098 1.679 2.235) 14.372 4.276 ( 2.602 9.796 -3.438) 10.703 4.276 ( 2.602 9.796 3.438) 10.703 4.364 ( 0.775 5.260 -11.210) 12.407 4.364 ( 0.775 5.260 11.211) 12.407 4.552 ( 7.000 3.128 -4.719) 9.003 4.552 ( 7.000 3.128 4.719) 9.003 4.771 ( 3.304 2.317 -4.393) 5.965 4.771 ( 3.304 2.317 4.393) 5.965 5.225 ( 5.453 9.531 -9.757) 14.689 5.225 ( 5.453 9.531 9.757) 14.689 5.763 ( -2.821 -8.090 -11.742) 14.536 5.763 ( -2.821 -8.090 11.742) 14.536 6.020 ( 1.083 4.235 -10.830) 11.679 6.020 ( 1.083 4.235 10.830) 11.679 6.318 ( -0.073 3.207 -10.063) 10.562 6.318 ( -0.073 3.207 10.063) 10.562 6.463 ( 2.076 -8.246 -13.396) 15.867 6.463 ( 2.076 -8.246 13.396) 15.867 6.637 ( -2.933 -3.353 -5.008) 6.702 6.637 ( -2.933 -3.353 5.008) 6.702 7.164 ( -5.439 6.474 -2.700) 8.877 7.164 ( -5.439 6.474 2.700) 8.877 7.279 ( 1.156 -2.898 -6.568) 7.272 7.279 ( 1.156 -2.898 6.568) 7.272 7.350 ( -0.716 -5.740 -4.824) 7.531 7.350 ( -0.716 -5.740 4.824) 7.531 7.442 ( 0.314 -1.941 -2.610) 3.268 7.442 ( 0.314 -1.941 2.610) 3.268 8.183 ( 1.521 -1.283 -1.220) 2.334 8.183 ( 1.521 -1.283 1.220) 2.334 8.238 ( 2.394 -1.159 -1.358) 2.986 8.238 ( 2.394 -1.159 1.358) 2.986 8.503 ( 2.974 0.305 -2.738) 4.054 8.503 ( 2.974 0.305 2.738) 4.054 8.677 ( 0.212 5.354 -3.306) 6.296 8.677 ( 0.212 5.354 3.306) 6.296 9.233 ( 0.536 4.017 -1.839) 4.451 9.233 ( 0.536 4.017 1.839) 4.451 9.387 ( -4.984 -3.417 -3.801) 7.139 9.387 ( -4.984 -3.417 3.801) 7.139 9.894 ( 0.197 5.633 -1.703) 5.888 9.894 ( 0.197 5.633 1.703) 5.888 10.105 ( -0.503 -12.877 -0.374) 12.892 10.105 ( -0.503 -12.877 0.374) 12.892 12.312 ( 2.600 6.759 -1.276) 7.353 12.312 ( 2.600 6.759 1.276) 7.353 12.572 ( -5.077 9.020 -1.747) 10.497 12.572 ( -5.077 9.020 1.747) 10.497 12.845 ( 5.702 -7.208 -2.918) 9.643 12.845 ( 5.702 -7.208 2.918) 9.643 13.169 ( -3.755 -5.303 -2.738) 7.052 13.169 ( -3.755 -5.303 2.738) 7.052 14.233 ( 0.627 3.921 -0.641) 4.022 14.233 ( 0.627 3.921 0.641) 4.022 14.360 ( -1.118 -3.287 -1.892) 3.954 14.360 ( -1.118 -3.287 1.892) 3.954 14.818 ( 2.226 -1.153 -0.916) 2.669 14.818 ( 2.226 -1.153 0.916) 2.669 14.930 ( -1.693 -0.980 -0.721) 2.085 14.930 ( -1.693 -0.980 0.721) 2.085 16.157 ( 3.674 0.111 -0.675) 3.738 16.157 ( 3.674 0.111 0.675) 3.738 16.358 ( -3.191 -1.845 -0.398) 3.708 16.358 ( -3.191 -1.845 0.398) 3.708 23.828 ( 1.226 0.684 -0.292) 1.434 23.828 ( 1.226 0.684 0.292) 1.434 23.875 ( -0.282 -0.412 -0.768) 0.916 23.875 ( -0.282 -0.412 0.768) 0.916 24.686 ( 5.514 -1.078 -0.347) 5.629 24.686 ( 5.514 -1.078 0.347) 5.629 25.031 ( -6.270 -1.485 -0.739) 6.486 25.031 ( -6.270 -1.485 0.739) 6.486 25.850 ( 0.906 4.795 -0.051) 4.880 25.850 ( 0.906 4.795 0.051) 4.880 25.911 ( -0.418 2.491 -0.162) 2.531 25.911 ( -0.418 2.491 0.162) 2.531 28.211 ( 0.447 11.868 -1.515) 11.973 28.211 ( 0.447 11.868 1.515) 11.973 28.538 ( -0.886 -14.592 -3.692) 15.077 28.538 ( -0.886 -14.592 3.692) 15.077 ======================= Grid point 209 (72/72) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( -0.000 6.065 0.000) 6.065 3.020 ( 0.000 6.065 0.000) 6.065 3.126 ( -0.000 -3.285 0.000) 3.285 3.126 ( 0.000 -3.285 0.000) 3.285 4.304 ( 0.000 11.859 0.000) 11.859 4.304 ( 0.000 11.859 0.000) 11.859 4.377 ( -0.000 3.145 0.000) 3.145 4.377 ( 0.000 3.145 0.000) 3.145 4.698 ( -0.000 4.622 -0.000) 4.622 4.698 ( 0.000 4.622 -0.000) 4.622 4.732 ( -0.000 0.990 0.000) 0.990 4.732 ( 0.000 0.990 0.000) 0.990 5.352 ( 0.000 16.417 0.000) 16.417 5.352 ( 0.000 16.417 0.000) 16.417 5.712 ( -0.000 -16.981 0.000) 16.981 5.712 ( 0.000 -16.981 0.000) 16.981 6.070 ( -0.000 10.752 -0.000) 10.752 6.070 ( 0.000 10.752 -0.000) 10.752 6.260 ( -0.000 -3.297 0.000) 3.297 6.260 ( 0.000 -3.297 0.000) 3.297 6.484 ( -0.000 0.939 0.000) 0.939 6.484 ( 0.000 0.939 0.000) 0.939 6.622 ( -0.000 -12.059 -0.000) 12.059 6.622 ( 0.000 -12.059 0.000) 12.059 7.082 ( 0.000 10.245 0.000) 10.245 7.082 ( 0.000 10.245 0.000) 10.245 7.273 ( 0.000 -6.921 0.000) 6.921 7.273 ( 0.000 -6.921 0.000) 6.921 7.386 ( -0.000 -1.610 -0.000) 1.610 7.386 ( 0.000 -1.610 -0.000) 1.610 7.430 ( -0.000 -3.400 0.000) 3.400 7.430 ( 0.000 -3.400 0.000) 3.400 8.229 ( -0.001 -2.251 -0.000) 2.251 8.229 ( 0.000 -2.251 -0.000) 2.251 8.230 ( -0.000 -1.861 0.000) 1.861 8.230 ( 0.001 -1.861 0.000) 1.861 8.583 ( 0.000 7.163 0.000) 7.163 8.583 ( 0.000 7.163 0.000) 7.163 8.661 ( -0.000 0.211 -0.000) 0.211 8.661 ( 0.000 0.211 0.000) 0.211 9.273 ( -0.000 -0.247 -0.000) 0.247 9.273 ( -0.000 -0.247 0.000) 0.247 9.278 ( 0.000 1.119 0.000) 1.119 9.278 ( 0.000 1.119 0.000) 1.119 9.898 ( 0.000 6.060 0.000) 6.060 9.898 ( -0.000 6.060 0.000) 6.060 10.098 ( -0.000 -13.761 0.000) 13.761 10.098 ( 0.000 -13.761 0.000) 13.761 12.408 ( -0.000 9.056 -0.000) 9.056 12.408 ( 0.000 9.056 -0.000) 9.056 12.435 ( -0.000 3.464 0.000) 3.464 12.435 ( 0.000 3.464 0.000) 3.464 12.973 ( -0.000 -1.647 0.000) 1.647 12.973 ( 0.000 -1.647 0.000) 1.647 13.076 ( -0.000 -7.816 0.000) 7.816 13.076 ( 0.000 -7.816 0.000) 7.816 14.243 ( -0.000 4.333 0.000) 4.333 14.243 ( 0.000 4.333 0.000) 4.333 14.343 ( 0.000 -3.681 0.000) 3.681 14.343 ( 0.000 -3.681 0.000) 3.681 14.870 ( -0.000 -0.018 0.000) 0.018 14.870 ( 0.000 -0.018 0.000) 0.018 14.885 ( 0.000 -2.033 0.000) 2.033 14.885 ( 0.000 -2.033 0.000) 2.033 16.244 ( -0.000 0.797 -0.000) 0.797 16.244 ( 0.000 0.797 -0.000) 0.797 16.278 ( -0.000 -2.514 0.000) 2.514 16.278 ( 0.000 -2.514 0.000) 2.514 23.849 ( -0.000 1.018 0.000) 1.018 23.849 ( 0.000 1.018 0.000) 1.018 23.868 ( -0.000 -0.666 0.000) 0.666 23.868 ( 0.000 -0.666 0.000) 0.666 24.832 ( -0.000 0.650 0.000) 0.650 24.832 ( 0.000 0.650 0.000) 0.650 24.875 ( -0.000 -3.404 0.000) 3.404 24.875 ( 0.000 -3.404 0.000) 3.404 25.866 ( -0.000 5.437 0.000) 5.437 25.866 ( 0.000 5.437 0.000) 5.437 25.903 ( -0.000 1.933 0.000) 1.933 25.903 ( 0.000 1.933 0.000) 1.933 28.217 ( 0.000 12.852 0.000) 12.852 28.217 ( 0.000 12.852 0.000) 12.852 28.525 ( 0.000 -15.545 0.000) 15.545 28.525 ( 0.000 -15.545 0.000) 15.545 =================== 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 3/23520 10.0 1453.984 2160.423 1786.390 0.000 0.000 0.000 3/23520 20.0 1187.721 1331.339 1691.354 0.000 0.000 0.000 3/23520 30.0 433.266 496.157 640.733 0.000 0.000 0.000 3/23520 40.0 193.538 235.496 288.585 0.000 0.000 0.000 3/23520 50.0 103.260 132.252 156.283 0.000 0.000 0.000 3/23520 60.0 63.470 84.448 97.850 0.000 0.000 0.000 3/23520 70.0 43.359 59.265 67.999 0.000 0.000 0.000 3/23520 80.0 31.988 44.549 50.877 0.000 0.000 0.000 3/23520 90.0 24.959 35.220 40.140 0.000 0.000 0.000 3/23520 100.0 20.300 28.916 32.929 0.000 0.000 0.000 3/23520 110.0 17.035 24.434 27.821 0.000 0.000 0.000 3/23520 120.0 14.645 21.117 24.047 0.000 0.000 0.000 3/23520 130.0 12.832 18.578 21.163 0.000 0.000 0.000 3/23520 140.0 11.416 16.583 18.898 0.000 0.000 0.000 3/23520 150.0 10.283 14.978 17.078 0.000 0.000 0.000 3/23520 160.0 9.358 13.664 15.588 0.000 0.000 0.000 3/23520 170.0 8.589 12.568 14.347 0.000 0.000 0.000 3/23520 180.0 7.941 11.643 13.300 0.000 0.000 0.000 3/23520 190.0 7.388 10.853 12.406 0.000 0.000 0.000 3/23520 200.0 6.910 10.169 11.635 0.000 0.000 0.000 3/23520 210.0 6.494 9.574 10.963 0.000 0.000 0.000 3/23520 220.0 6.128 9.050 10.373 0.000 0.000 0.000 3/23520 230.0 5.804 8.586 9.851 0.000 0.000 0.000 3/23520 240.0 5.514 8.172 9.385 0.000 0.000 0.000 3/23520 250.0 5.254 7.800 8.968 0.000 0.000 0.000 3/23520 260.0 5.020 7.465 8.592 0.000 0.000 0.000 3/23520 270.0 4.807 7.161 8.252 0.000 0.000 0.000 3/23520 280.0 4.613 6.883 7.941 0.000 0.000 0.000 3/23520 290.0 4.435 6.629 7.657 0.000 0.000 0.000 3/23520 300.0 4.271 6.396 7.397 0.000 0.000 0.000 3/23520 310.0 4.120 6.181 7.156 0.000 0.000 0.000 3/23520 320.0 3.980 5.981 6.933 0.000 0.000 0.000 3/23520 330.0 3.851 5.796 6.726 0.000 0.000 0.000 3/23520 340.0 3.730 5.623 6.533 0.000 0.000 0.000 3/23520 350.0 3.617 5.462 6.353 0.000 0.000 0.000 3/23520 360.0 3.511 5.311 6.184 0.000 0.000 0.000 3/23520 370.0 3.411 5.169 6.025 0.000 0.000 0.000 3/23520 380.0 3.318 5.035 5.875 0.000 0.000 0.000 3/23520 390.0 3.230 4.909 5.734 0.000 0.000 0.000 3/23520 400.0 3.146 4.790 5.600 0.000 0.000 0.000 3/23520 410.0 3.068 4.676 5.474 0.000 0.000 0.000 3/23520 420.0 2.993 4.569 5.353 0.000 0.000 0.000 3/23520 430.0 2.922 4.467 5.238 0.000 0.000 0.000 3/23520 440.0 2.854 4.370 5.129 0.000 0.000 0.000 3/23520 450.0 2.790 4.277 5.025 0.000 0.000 0.000 3/23520 460.0 2.729 4.189 4.925 0.000 0.000 0.000 3/23520 470.0 2.670 4.104 4.830 0.000 0.000 0.000 3/23520 480.0 2.614 4.023 4.738 0.000 0.000 0.000 3/23520 490.0 2.561 3.946 4.650 0.000 0.000 0.000 3/23520 500.0 2.510 3.871 4.566 0.000 0.000 0.000 3/23520 510.0 2.460 3.800 4.485 0.000 0.000 0.000 3/23520 520.0 2.413 3.731 4.407 0.000 0.000 0.000 3/23520 530.0 2.368 3.665 4.331 0.000 0.000 0.000 3/23520 540.0 2.324 3.601 4.259 0.000 0.000 0.000 3/23520 550.0 2.282 3.540 4.189 0.000 0.000 0.000 3/23520 560.0 2.242 3.480 4.121 0.000 0.000 0.000 3/23520 570.0 2.203 3.423 4.056 0.000 0.000 0.000 3/23520 580.0 2.165 3.368 3.992 0.000 0.000 0.000 3/23520 590.0 2.129 3.314 3.931 0.000 0.000 0.000 3/23520 600.0 2.094 3.263 3.872 0.000 0.000 0.000 3/23520 610.0 2.060 3.213 3.814 0.000 0.000 0.000 3/23520 620.0 2.027 3.164 3.759 0.000 0.000 0.000 3/23520 630.0 1.995 3.117 3.705 0.000 0.000 0.000 3/23520 640.0 1.964 3.071 3.652 0.000 0.000 0.000 3/23520 650.0 1.935 3.027 3.601 0.000 0.000 0.000 3/23520 660.0 1.906 2.984 3.551 0.000 0.000 0.000 3/23520 670.0 1.878 2.942 3.503 0.000 0.000 0.000 3/23520 680.0 1.850 2.902 3.456 0.000 0.000 0.000 3/23520 690.0 1.824 2.862 3.411 0.000 0.000 0.000 3/23520 700.0 1.798 2.824 3.366 0.000 0.000 0.000 3/23520 710.0 1.773 2.787 3.323 0.000 0.000 0.000 3/23520 720.0 1.749 2.750 3.281 0.000 0.000 0.000 3/23520 730.0 1.725 2.715 3.240 0.000 0.000 0.000 3/23520 740.0 1.703 2.681 3.200 0.000 0.000 0.000 3/23520 750.0 1.680 2.647 3.161 0.000 0.000 0.000 3/23520 760.0 1.658 2.614 3.122 0.000 0.000 0.000 3/23520 770.0 1.637 2.582 3.085 0.000 0.000 0.000 3/23520 780.0 1.617 2.551 3.049 0.000 0.000 0.000 3/23520 790.0 1.596 2.521 3.013 0.000 0.000 0.000 3/23520 800.0 1.577 2.491 2.979 0.000 0.000 0.000 3/23520 810.0 1.558 2.462 2.945 0.000 0.000 0.000 3/23520 820.0 1.539 2.434 2.912 0.000 0.000 0.000 3/23520 830.0 1.521 2.406 2.879 0.000 0.000 0.000 3/23520 840.0 1.503 2.379 2.848 0.000 0.000 0.000 3/23520 850.0 1.486 2.353 2.817 0.000 0.000 0.000 3/23520 860.0 1.469 2.327 2.786 0.000 0.000 0.000 3/23520 870.0 1.452 2.302 2.757 0.000 0.000 0.000 3/23520 880.0 1.436 2.277 2.728 0.000 0.000 0.000 3/23520 890.0 1.420 2.253 2.699 0.000 0.000 0.000 3/23520 900.0 1.404 2.229 2.671 0.000 0.000 0.000 3/23520 910.0 1.389 2.206 2.644 0.000 0.000 0.000 3/23520 920.0 1.374 2.183 2.617 0.000 0.000 0.000 3/23520 930.0 1.360 2.161 2.591 0.000 0.000 0.000 3/23520 940.0 1.345 2.139 2.566 0.000 0.000 0.000 3/23520 950.0 1.332 2.118 2.540 0.000 0.000 0.000 3/23520 960.0 1.318 2.097 2.516 0.000 0.000 0.000 3/23520 970.0 1.304 2.076 2.491 0.000 0.000 0.000 3/23520 980.0 1.291 2.056 2.468 0.000 0.000 0.000 3/23520 990.0 1.279 2.036 2.444 0.000 0.000 0.000 3/23520 1000.0 1.266 2.017 2.422 0.000 0.000 0.000 3/23520 Thermal conductivity related properties were written into "kappa-m4710.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:21:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|