----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:01:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.367987899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.370261400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.799853099999998 Atomic positions (fractional): *1 P 0.13610292590231 0.75000000000000 0.21282734395421 30.974 2 P 0.86389707409769 0.25000000000000 0.78717265604579 30.974 3 P 0.63610292590231 0.75000000000000 0.28717265604579 30.974 4 P 0.36389707409769 0.25000000000000 0.71282734395421 30.974 *5 P 0.15583681806154 0.75000000000000 0.94865106559329 30.974 6 P 0.84416318193846 0.25000000000000 0.05134893440671 30.974 7 P 0.65583681806154 0.75000000000000 0.55134893440671 30.974 8 P 0.34416318193846 0.25000000000000 0.44865106559329 30.974 *9 P 0.36927226384868 0.75000000000000 0.09356030912875 30.974 10 P 0.63072773615133 0.25000000000000 0.90643969087125 30.974 11 P 0.86927226384867 0.75000000000000 0.40643969087125 30.974 12 P 0.13072773615132 0.25000000000000 0.59356030912875 30.974 *13 Ge 0.22087832672249 0.75000000000000 0.08602741386055 72.640 14 Ge 0.77912167327751 0.25000000000000 0.91397258613945 72.640 15 Ge 0.72087832672249 0.75000000000000 0.41397258613945 72.640 16 Ge 0.27912167327751 0.25000000000000 0.58602741386055 72.640 *17 Rb 0.02036110786668 0.25000000000000 0.37639719001748 85.468 18 Rb 0.97963889213332 0.75000000000000 0.62360280998252 85.468 19 Rb 0.52036110786668 0.25000000000000 0.12360280998252 85.468 20 Rb 0.47963889213332 0.75000000000000 0.87639719001748 85.468 *21 Rb 0.23127969737348 0.75000000000000 0.73306946037486 85.468 22 Rb 0.76872030262652 0.25000000000000 0.26693053962514 85.468 23 Rb 0.73127969737348 0.75000000000000 0.76693053962514 85.468 24 Rb 0.26872030262652 0.25000000000000 0.23306946037486 85.468 *25 Rb 0.69235016192213 0.75000000000000 0.05491902558456 85.468 26 Rb 0.30764983807787 0.25000000000000 0.94508097441544 85.468 27 Rb 0.19235016192213 0.75000000000000 0.44508097441544 85.468 28 Rb 0.80764983807787 0.25000000000000 0.55491902558456 85.468 *29 Rb 0.91409349088910 0.75000000000000 0.17958991438563 85.468 30 Rb 0.08590650911090 0.25000000000000 0.82041008561437 85.468 31 Rb 0.41409349088910 0.75000000000000 0.32041008561437 85.468 32 Rb 0.58590650911090 0.25000000000000 0.67958991438563 85.468 *33 Rb 0.93240881580716 0.75000000000000 0.92542195006828 85.468 34 Rb 0.06759118419284 0.25000000000000 0.07457804993172 85.468 35 Rb 0.43240881580716 0.75000000000000 0.57457804993172 85.468 36 Rb 0.56759118419284 0.25000000000000 0.42542195006828 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.367987899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.370261400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.799853099999998 Atomic positions (fractional): *1 P 0.13610292590231 0.75000000000000 0.21282734395421 30.974 > 1 2 P 0.86389707409769 0.25000000000000 0.78717265604579 30.974 > 2 3 P 0.63610292590231 0.75000000000000 0.28717265604579 30.974 > 3 4 P 0.36389707409769 0.25000000000000 0.71282734395421 30.974 > 4 *5 P 0.15583681806154 0.75000000000000 0.94865106559329 30.974 > 5 6 P 0.84416318193846 0.25000000000000 0.05134893440671 30.974 > 6 7 P 0.65583681806154 0.75000000000000 0.55134893440671 30.974 > 7 8 P 0.34416318193846 0.25000000000000 0.44865106559329 30.974 > 8 *9 P 0.36927226384868 0.75000000000000 0.09356030912875 30.974 > 9 10 P 0.63072773615133 0.25000000000000 0.90643969087125 30.974 > 10 11 P 0.86927226384867 0.75000000000000 0.40643969087125 30.974 > 11 12 P 0.13072773615132 0.25000000000000 0.59356030912875 30.974 > 12 *13 Ge 0.22087832672249 0.75000000000000 0.08602741386055 72.640 > 13 14 Ge 0.77912167327751 0.25000000000000 0.91397258613945 72.640 > 14 15 Ge 0.72087832672249 0.75000000000000 0.41397258613945 72.640 > 15 16 Ge 0.27912167327751 0.25000000000000 0.58602741386055 72.640 > 16 *17 Rb 0.02036110786668 0.25000000000000 0.37639719001748 85.468 > 17 18 Rb 0.97963889213332 0.75000000000000 0.62360280998252 85.468 > 18 19 Rb 0.52036110786668 0.25000000000000 0.12360280998252 85.468 > 19 20 Rb 0.47963889213332 0.75000000000000 0.87639719001748 85.468 > 20 *21 Rb 0.23127969737348 0.75000000000000 0.73306946037486 85.468 > 21 22 Rb 0.76872030262652 0.25000000000000 0.26693053962514 85.468 > 22 23 Rb 0.73127969737348 0.75000000000000 0.76693053962514 85.468 > 23 24 Rb 0.26872030262652 0.25000000000000 0.23306946037486 85.468 > 24 *25 Rb 0.69235016192213 0.75000000000000 0.05491902558456 85.468 > 25 26 Rb 0.30764983807787 0.25000000000000 0.94508097441544 85.468 > 26 27 Rb 0.19235016192213 0.75000000000000 0.44508097441544 85.468 > 27 28 Rb 0.80764983807787 0.25000000000000 0.55491902558456 85.468 > 28 *29 Rb 0.91409349088910 0.75000000000000 0.17958991438563 85.468 > 29 30 Rb 0.08590650911090 0.25000000000000 0.82041008561437 85.468 > 30 31 Rb 0.41409349088910 0.75000000000000 0.32041008561437 85.468 > 31 32 Rb 0.58590650911090 0.25000000000000 0.67958991438563 85.468 > 32 *33 Rb 0.93240881580716 0.75000000000000 0.92542195006828 85.468 > 33 34 Rb 0.06759118419284 0.25000000000000 0.07457804993172 85.468 > 34 35 Rb 0.43240881580716 0.75000000000000 0.57457804993172 85.468 > 35 36 Rb 0.56759118419284 0.25000000000000 0.42542195006828 85.468 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.367987899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.110784200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.799853099999998 Atomic positions (fractional): *1 P 0.13610292590231 0.25000000000000 0.21282734395421 30.974 > 1 2 P 0.13610292590231 0.58333333333333 0.21282734395421 30.974 > 1 3 P 0.13610292590231 0.91666666666667 0.21282734395421 30.974 > 1 4 P 0.86389707409769 0.08333333333333 0.78717265604579 30.974 > 2 5 P 0.86389707409769 0.41666666666667 0.78717265604579 30.974 > 2 6 P 0.86389707409769 0.75000000000000 0.78717265604579 30.974 > 2 7 P 0.63610292590231 0.25000000000000 0.28717265604579 30.974 > 3 8 P 0.63610292590231 0.58333333333333 0.28717265604579 30.974 > 3 9 P 0.63610292590231 0.91666666666667 0.28717265604579 30.974 > 3 10 P 0.36389707409769 0.08333333333333 0.71282734395421 30.974 > 4 11 P 0.36389707409769 0.41666666666667 0.71282734395421 30.974 > 4 12 P 0.36389707409769 0.75000000000000 0.71282734395421 30.974 > 4 *13 P 0.15583681806154 0.25000000000000 0.94865106559329 30.974 > 5 14 P 0.15583681806154 0.58333333333333 0.94865106559329 30.974 > 5 15 P 0.15583681806154 0.91666666666667 0.94865106559329 30.974 > 5 16 P 0.84416318193846 0.08333333333333 0.05134893440671 30.974 > 6 17 P 0.84416318193846 0.41666666666667 0.05134893440671 30.974 > 6 18 P 0.84416318193846 0.75000000000000 0.05134893440671 30.974 > 6 19 P 0.65583681806154 0.25000000000000 0.55134893440671 30.974 > 7 20 P 0.65583681806154 0.58333333333333 0.55134893440671 30.974 > 7 21 P 0.65583681806154 0.91666666666667 0.55134893440671 30.974 > 7 22 P 0.34416318193846 0.08333333333333 0.44865106559329 30.974 > 8 23 P 0.34416318193846 0.41666666666667 0.44865106559329 30.974 > 8 24 P 0.34416318193846 0.75000000000000 0.44865106559329 30.974 > 8 *25 P 0.36927226384868 0.25000000000000 0.09356030912875 30.974 > 9 26 P 0.36927226384868 0.58333333333333 0.09356030912875 30.974 > 9 27 P 0.36927226384868 0.91666666666667 0.09356030912875 30.974 > 9 28 P 0.63072773615133 0.08333333333333 0.90643969087125 30.974 > 10 29 P 0.63072773615133 0.41666666666667 0.90643969087125 30.974 > 10 30 P 0.63072773615133 0.75000000000000 0.90643969087125 30.974 > 10 31 P 0.86927226384867 0.25000000000000 0.40643969087125 30.974 > 11 32 P 0.86927226384867 0.58333333333333 0.40643969087125 30.974 > 11 33 P 0.86927226384867 0.91666666666667 0.40643969087125 30.974 > 11 34 P 0.13072773615132 0.08333333333333 0.59356030912875 30.974 > 12 35 P 0.13072773615132 0.41666666666667 0.59356030912875 30.974 > 12 36 P 0.13072773615132 0.75000000000000 0.59356030912875 30.974 > 12 *37 Ge 0.22087832672249 0.25000000000000 0.08602741386055 72.640 > 13 38 Ge 0.22087832672249 0.58333333333333 0.08602741386055 72.640 > 13 39 Ge 0.22087832672249 0.91666666666667 0.08602741386055 72.640 > 13 40 Ge 0.77912167327751 0.08333333333333 0.91397258613945 72.640 > 14 41 Ge 0.77912167327751 0.41666666666667 0.91397258613945 72.640 > 14 42 Ge 0.77912167327751 0.75000000000000 0.91397258613945 72.640 > 14 43 Ge 0.72087832672249 0.25000000000000 0.41397258613945 72.640 > 15 44 Ge 0.72087832672249 0.58333333333333 0.41397258613945 72.640 > 15 45 Ge 0.72087832672249 0.91666666666667 0.41397258613945 72.640 > 15 46 Ge 0.27912167327751 0.08333333333333 0.58602741386055 72.640 > 16 47 Ge 0.27912167327751 0.41666666666667 0.58602741386055 72.640 > 16 48 Ge 0.27912167327751 0.75000000000000 0.58602741386055 72.640 > 16 *49 Rb 0.02036110786668 0.08333333333333 0.37639719001748 85.468 > 17 50 Rb 0.02036110786668 0.41666666666667 0.37639719001748 85.468 > 17 51 Rb 0.02036110786668 0.75000000000000 0.37639719001748 85.468 > 17 52 Rb 0.97963889213332 0.25000000000000 0.62360280998252 85.468 > 18 53 Rb 0.97963889213332 0.58333333333333 0.62360280998252 85.468 > 18 54 Rb 0.97963889213332 0.91666666666667 0.62360280998252 85.468 > 18 55 Rb 0.52036110786668 0.08333333333333 0.12360280998252 85.468 > 19 56 Rb 0.52036110786668 0.41666666666667 0.12360280998252 85.468 > 19 57 Rb 0.52036110786668 0.75000000000000 0.12360280998252 85.468 > 19 58 Rb 0.47963889213332 0.25000000000000 0.87639719001748 85.468 > 20 59 Rb 0.47963889213332 0.58333333333333 0.87639719001748 85.468 > 20 60 Rb 0.47963889213332 0.91666666666667 0.87639719001748 85.468 > 20 *61 Rb 0.23127969737348 0.25000000000000 0.73306946037486 85.468 > 21 62 Rb 0.23127969737348 0.58333333333333 0.73306946037486 85.468 > 21 63 Rb 0.23127969737348 0.91666666666667 0.73306946037486 85.468 > 21 64 Rb 0.76872030262652 0.08333333333333 0.26693053962514 85.468 > 22 65 Rb 0.76872030262652 0.41666666666667 0.26693053962514 85.468 > 22 66 Rb 0.76872030262652 0.75000000000000 0.26693053962514 85.468 > 22 67 Rb 0.73127969737348 0.25000000000000 0.76693053962514 85.468 > 23 68 Rb 0.73127969737348 0.58333333333333 0.76693053962514 85.468 > 23 69 Rb 0.73127969737348 0.91666666666667 0.76693053962514 85.468 > 23 70 Rb 0.26872030262652 0.08333333333333 0.23306946037486 85.468 > 24 71 Rb 0.26872030262652 0.41666666666667 0.23306946037486 85.468 > 24 72 Rb 0.26872030262652 0.75000000000000 0.23306946037486 85.468 > 24 *73 Rb 0.69235016192213 0.25000000000000 0.05491902558456 85.468 > 25 74 Rb 0.69235016192213 0.58333333333333 0.05491902558456 85.468 > 25 75 Rb 0.69235016192213 0.91666666666667 0.05491902558456 85.468 > 25 76 Rb 0.30764983807787 0.08333333333333 0.94508097441544 85.468 > 26 77 Rb 0.30764983807787 0.41666666666667 0.94508097441544 85.468 > 26 78 Rb 0.30764983807787 0.75000000000000 0.94508097441544 85.468 > 26 79 Rb 0.19235016192213 0.25000000000000 0.44508097441544 85.468 > 27 80 Rb 0.19235016192213 0.58333333333333 0.44508097441544 85.468 > 27 81 Rb 0.19235016192213 0.91666666666667 0.44508097441544 85.468 > 27 82 Rb 0.80764983807787 0.08333333333333 0.55491902558456 85.468 > 28 83 Rb 0.80764983807787 0.41666666666667 0.55491902558456 85.468 > 28 84 Rb 0.80764983807787 0.75000000000000 0.55491902558456 85.468 > 28 *85 Rb 0.91409349088910 0.25000000000000 0.17958991438563 85.468 > 29 86 Rb 0.91409349088910 0.58333333333333 0.17958991438563 85.468 > 29 87 Rb 0.91409349088910 0.91666666666667 0.17958991438563 85.468 > 29 88 Rb 0.08590650911090 0.08333333333333 0.82041008561437 85.468 > 30 89 Rb 0.08590650911090 0.41666666666667 0.82041008561437 85.468 > 30 90 Rb 0.08590650911090 0.75000000000000 0.82041008561437 85.468 > 30 91 Rb 0.41409349088910 0.25000000000000 0.32041008561437 85.468 > 31 92 Rb 0.41409349088910 0.58333333333333 0.32041008561437 85.468 > 31 93 Rb 0.41409349088910 0.91666666666667 0.32041008561437 85.468 > 31 94 Rb 0.58590650911090 0.08333333333333 0.67958991438563 85.468 > 32 95 Rb 0.58590650911090 0.41666666666667 0.67958991438563 85.468 > 32 96 Rb 0.58590650911090 0.75000000000000 0.67958991438563 85.468 > 32 *97 Rb 0.93240881580716 0.25000000000000 0.92542195006828 85.468 > 33 98 Rb 0.93240881580716 0.58333333333333 0.92542195006828 85.468 > 33 99 Rb 0.93240881580716 0.91666666666667 0.92542195006828 85.468 > 33 100 Rb 0.06759118419284 0.08333333333333 0.07457804993172 85.468 > 34 101 Rb 0.06759118419284 0.41666666666667 0.07457804993172 85.468 > 34 102 Rb 0.06759118419284 0.75000000000000 0.07457804993172 85.468 > 34 103 Rb 0.43240881580716 0.25000000000000 0.57457804993172 85.468 > 35 104 Rb 0.43240881580716 0.58333333333333 0.57457804993172 85.468 > 35 105 Rb 0.43240881580716 0.91666666666667 0.57457804993172 85.468 > 35 106 Rb 0.56759118419284 0.08333333333333 0.42542195006828 85.468 > 36 107 Rb 0.56759118419284 0.41666666666667 0.42542195006828 85.468 > 36 108 Rb 0.56759118419284 0.75000000000000 0.42542195006828 85.468 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1211187 0.0000000 0.0000000 0.0000000 4.2824493 0.0000000 0.0000000 0.0000000 8.2014045 -------------------------- Born effective charges -------------------------- 1 P -2.5271484 0.0000000 1.3279333 0.0000000 -1.5893514 0.0000000 0.8805516 0.0000000 -3.0873301 2 P -2.5271484 0.0000000 1.3279333 0.0000000 -1.5893514 0.0000000 0.8805516 0.0000000 -3.0873301 3 P -2.5271484 0.0000000 -1.3279333 0.0000000 -1.5893514 0.0000000 -0.8805516 0.0000000 -3.0873301 4 P -2.5271484 0.0000000 -1.3279333 0.0000000 -1.5893514 0.0000000 -0.8805516 0.0000000 -3.0873301 5 P -1.8420470 0.0000000 -1.0777404 0.0000000 -1.6424646 0.0000000 -0.8417887 0.0000000 -3.4108909 6 P -1.8420470 0.0000000 -1.0777404 0.0000000 -1.6424646 0.0000000 -0.8417887 0.0000000 -3.4108909 7 P -1.8420470 0.0000000 1.0777404 0.0000000 -1.6424646 0.0000000 0.8417887 0.0000000 -3.4108909 8 P -1.8420470 0.0000000 1.0777404 0.0000000 -1.6424646 0.0000000 0.8417887 0.0000000 -3.4108909 9 P -4.2913067 0.0000000 0.0118227 0.0000000 -1.6237441 0.0000000 -0.1769777 0.0000000 -1.4356420 10 P -4.2913067 0.0000000 0.0118227 0.0000000 -1.6237441 0.0000000 -0.1769777 0.0000000 -1.4356420 11 P -4.2913067 0.0000000 -0.0118227 0.0000000 -1.6237441 0.0000000 0.1769777 0.0000000 -1.4356420 12 P -4.2913067 0.0000000 -0.0118227 0.0000000 -1.6237441 0.0000000 0.1769777 0.0000000 -1.4356420 13 Ge 3.1325244 0.0000000 -0.1027224 0.0000000 -0.9946423 0.0000000 0.0676503 0.0000000 2.4772392 14 Ge 3.1325244 0.0000000 -0.1027224 0.0000000 -0.9946423 0.0000000 0.0676503 0.0000000 2.4772392 15 Ge 3.1325244 0.0000000 0.1027224 0.0000000 -0.9946423 0.0000000 -0.0676503 0.0000000 2.4772392 16 Ge 3.1325244 0.0000000 0.1027224 0.0000000 -0.9946423 0.0000000 -0.0676503 0.0000000 2.4772392 17 Rb 1.6431828 0.0000000 -0.0826834 0.0000000 1.1986516 0.0000000 -0.1122597 0.0000000 1.2684750 18 Rb 1.6431828 0.0000000 -0.0826834 0.0000000 1.1986516 0.0000000 -0.1122597 0.0000000 1.2684750 19 Rb 1.6431828 0.0000000 0.0826834 0.0000000 1.1986516 0.0000000 0.1122597 0.0000000 1.2684750 20 Rb 1.6431828 0.0000000 0.0826834 0.0000000 1.1986516 0.0000000 0.1122597 0.0000000 1.2684750 21 Rb 0.5554446 0.0000000 -0.0846397 0.0000000 1.2217632 0.0000000 -0.3410050 0.0000000 1.1844198 22 Rb 0.5554446 0.0000000 -0.0846397 0.0000000 1.2217632 0.0000000 -0.3410050 0.0000000 1.1844198 23 Rb 0.5554446 0.0000000 0.0846397 0.0000000 1.2217632 0.0000000 0.3410050 0.0000000 1.1844198 24 Rb 0.5554446 0.0000000 0.0846397 0.0000000 1.2217632 0.0000000 0.3410050 0.0000000 1.1844198 25 Rb 0.9159414 0.0000000 -0.0450257 0.0000000 1.2626500 0.0000000 -0.2231505 0.0000000 1.1027392 26 Rb 0.9159414 0.0000000 -0.0450257 0.0000000 1.2626500 0.0000000 -0.2231505 0.0000000 1.1027392 27 Rb 0.9159414 0.0000000 0.0450257 0.0000000 1.2626500 0.0000000 0.2231505 0.0000000 1.1027392 28 Rb 0.9159414 0.0000000 0.0450257 0.0000000 1.2626500 0.0000000 0.2231505 0.0000000 1.1027392 29 Rb 1.2677455 0.0000000 -0.0986010 0.0000000 0.9525368 0.0000000 -0.2313357 0.0000000 1.2416995 30 Rb 1.2677455 0.0000000 -0.0986010 0.0000000 0.9525368 0.0000000 -0.2313357 0.0000000 1.2416995 31 Rb 1.2677455 0.0000000 0.0986010 0.0000000 0.9525368 0.0000000 0.2313357 0.0000000 1.2416995 32 Rb 1.2677455 0.0000000 0.0986010 0.0000000 0.9525368 0.0000000 0.2313357 0.0000000 1.2416995 33 Rb 1.1456635 0.0000000 0.0301587 0.0000000 1.2146008 0.0000000 0.1589430 0.0000000 0.6592902 34 Rb 1.1456635 0.0000000 0.0301587 0.0000000 1.2146008 0.0000000 0.1589430 0.0000000 0.6592902 35 Rb 1.1456635 0.0000000 -0.0301587 0.0000000 1.2146008 0.0000000 -0.1589430 0.0000000 0.6592902 36 Rb 1.1456635 0.0000000 -0.0301587 0.0000000 1.2146008 0.0000000 -0.1589430 0.0000000 0.6592902 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 17766/17766 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2376 Number of blocks in projector: 2376 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 133 eigenvectors found. (1) Complementary block size: 33 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2376, 2331), data: False |-- (324, 324), data: True |-- (324, 324), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 15), data: (648, 33) @ (33, 15) |-- (148, 133), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.632 Solver_block: 200 / 560 - Time: 0.562 Solver_block: 300 / 560 - Time: 0.558 Solver_block: 400 / 560 - Time: 0.562 Solver_block: 500 / 560 - Time: 0.554 Solver_block: 560 / 560 - Time: 0.389 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.345 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xz) 0.00000000 (xz) Permutation basis: 324/324 Permutation basis: 17766/17766 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2376 Number of blocks in projector: 2376 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 133 eigenvectors found. (1) Complementary block size: 33 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2376, 2331), data: False |-- (324, 324), data: True |-- (324, 324), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 15), data: (648, 33) @ (33, 15) |-- (148, 133), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xz) 0.00000000 (xz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:01:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:01:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.367987899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.370261400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.799853099999998 Atomic positions (fractional): 1 P 0.13610292590231 0.75000000000000 0.21282734395421 30.974 2 P 0.86389707409769 0.25000000000000 0.78717265604579 30.974 3 P 0.63610292590231 0.75000000000000 0.28717265604579 30.974 4 P 0.36389707409769 0.25000000000000 0.71282734395421 30.974 5 P 0.15583681806154 0.75000000000000 0.94865106559329 30.974 6 P 0.84416318193846 0.25000000000000 0.05134893440671 30.974 7 P 0.65583681806154 0.75000000000000 0.55134893440671 30.974 8 P 0.34416318193846 0.25000000000000 0.44865106559329 30.974 9 P 0.36927226384868 0.75000000000000 0.09356030912875 30.974 10 P 0.63072773615133 0.25000000000000 0.90643969087125 30.974 11 P 0.86927226384867 0.75000000000000 0.40643969087125 30.974 12 P 0.13072773615132 0.25000000000000 0.59356030912875 30.974 13 Ge 0.22087832672249 0.75000000000000 0.08602741386055 72.640 14 Ge 0.77912167327751 0.25000000000000 0.91397258613945 72.640 15 Ge 0.72087832672249 0.75000000000000 0.41397258613945 72.640 16 Ge 0.27912167327751 0.25000000000000 0.58602741386055 72.640 17 Rb 0.02036110786668 0.25000000000000 0.37639719001748 85.468 18 Rb 0.97963889213332 0.75000000000000 0.62360280998252 85.468 19 Rb 0.52036110786668 0.25000000000000 0.12360280998252 85.468 20 Rb 0.47963889213332 0.75000000000000 0.87639719001748 85.468 21 Rb 0.23127969737348 0.75000000000000 0.73306946037486 85.468 22 Rb 0.76872030262652 0.25000000000000 0.26693053962514 85.468 23 Rb 0.73127969737348 0.75000000000000 0.76693053962514 85.468 24 Rb 0.26872030262652 0.25000000000000 0.23306946037486 85.468 25 Rb 0.69235016192213 0.75000000000000 0.05491902558456 85.468 26 Rb 0.30764983807787 0.25000000000000 0.94508097441544 85.468 27 Rb 0.19235016192213 0.75000000000000 0.44508097441544 85.468 28 Rb 0.80764983807787 0.25000000000000 0.55491902558456 85.468 29 Rb 0.91409349088910 0.75000000000000 0.17958991438563 85.468 30 Rb 0.08590650911090 0.25000000000000 0.82041008561437 85.468 31 Rb 0.41409349088910 0.75000000000000 0.32041008561437 85.468 32 Rb 0.58590650911090 0.25000000000000 0.67958991438563 85.468 33 Rb 0.93240881580716 0.75000000000000 0.92542195006828 85.468 34 Rb 0.06759118419284 0.25000000000000 0.07457804993172 85.468 35 Rb 0.43240881580716 0.75000000000000 0.57457804993172 85.468 36 Rb 0.56759118419284 0.25000000000000 0.42542195006828 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.367987899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.110784200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.799853099999998 Atomic positions (fractional): 1 P 0.13610292590231 0.25000000000000 0.21282734395421 30.974 > 1 2 P 0.13610292590231 0.58333333333333 0.21282734395421 30.974 > 1 3 P 0.13610292590231 0.91666666666667 0.21282734395421 30.974 > 1 4 P 0.86389707409769 0.08333333333333 0.78717265604579 30.974 > 4 5 P 0.86389707409769 0.41666666666667 0.78717265604579 30.974 > 4 6 P 0.86389707409769 0.75000000000000 0.78717265604579 30.974 > 4 7 P 0.63610292590231 0.25000000000000 0.28717265604579 30.974 > 7 8 P 0.63610292590231 0.58333333333333 0.28717265604579 30.974 > 7 9 P 0.63610292590231 0.91666666666667 0.28717265604579 30.974 > 7 10 P 0.36389707409769 0.08333333333333 0.71282734395421 30.974 > 10 11 P 0.36389707409769 0.41666666666667 0.71282734395421 30.974 > 10 12 P 0.36389707409769 0.75000000000000 0.71282734395421 30.974 > 10 13 P 0.15583681806154 0.25000000000000 0.94865106559329 30.974 > 13 14 P 0.15583681806154 0.58333333333333 0.94865106559329 30.974 > 13 15 P 0.15583681806154 0.91666666666667 0.94865106559329 30.974 > 13 16 P 0.84416318193846 0.08333333333333 0.05134893440671 30.974 > 16 17 P 0.84416318193846 0.41666666666667 0.05134893440671 30.974 > 16 18 P 0.84416318193846 0.75000000000000 0.05134893440671 30.974 > 16 19 P 0.65583681806154 0.25000000000000 0.55134893440671 30.974 > 19 20 P 0.65583681806154 0.58333333333333 0.55134893440671 30.974 > 19 21 P 0.65583681806154 0.91666666666667 0.55134893440671 30.974 > 19 22 P 0.34416318193846 0.08333333333333 0.44865106559329 30.974 > 22 23 P 0.34416318193846 0.41666666666667 0.44865106559329 30.974 > 22 24 P 0.34416318193846 0.75000000000000 0.44865106559329 30.974 > 22 25 P 0.36927226384868 0.25000000000000 0.09356030912875 30.974 > 25 26 P 0.36927226384868 0.58333333333333 0.09356030912875 30.974 > 25 27 P 0.36927226384868 0.91666666666667 0.09356030912875 30.974 > 25 28 P 0.63072773615133 0.08333333333333 0.90643969087125 30.974 > 28 29 P 0.63072773615133 0.41666666666667 0.90643969087125 30.974 > 28 30 P 0.63072773615133 0.75000000000000 0.90643969087125 30.974 > 28 31 P 0.86927226384867 0.25000000000000 0.40643969087125 30.974 > 31 32 P 0.86927226384867 0.58333333333333 0.40643969087125 30.974 > 31 33 P 0.86927226384867 0.91666666666667 0.40643969087125 30.974 > 31 34 P 0.13072773615132 0.08333333333333 0.59356030912875 30.974 > 34 35 P 0.13072773615132 0.41666666666667 0.59356030912875 30.974 > 34 36 P 0.13072773615132 0.75000000000000 0.59356030912875 30.974 > 34 37 Ge 0.22087832672249 0.25000000000000 0.08602741386055 72.640 > 37 38 Ge 0.22087832672249 0.58333333333333 0.08602741386055 72.640 > 37 39 Ge 0.22087832672249 0.91666666666667 0.08602741386055 72.640 > 37 40 Ge 0.77912167327751 0.08333333333333 0.91397258613945 72.640 > 40 41 Ge 0.77912167327751 0.41666666666667 0.91397258613945 72.640 > 40 42 Ge 0.77912167327751 0.75000000000000 0.91397258613945 72.640 > 40 43 Ge 0.72087832672249 0.25000000000000 0.41397258613945 72.640 > 43 44 Ge 0.72087832672249 0.58333333333333 0.41397258613945 72.640 > 43 45 Ge 0.72087832672249 0.91666666666667 0.41397258613945 72.640 > 43 46 Ge 0.27912167327751 0.08333333333333 0.58602741386055 72.640 > 46 47 Ge 0.27912167327751 0.41666666666667 0.58602741386055 72.640 > 46 48 Ge 0.27912167327751 0.75000000000000 0.58602741386055 72.640 > 46 49 Rb 0.02036110786668 0.08333333333333 0.37639719001748 85.468 > 49 50 Rb 0.02036110786668 0.41666666666667 0.37639719001748 85.468 > 49 51 Rb 0.02036110786668 0.75000000000000 0.37639719001748 85.468 > 49 52 Rb 0.97963889213332 0.25000000000000 0.62360280998252 85.468 > 52 53 Rb 0.97963889213332 0.58333333333333 0.62360280998252 85.468 > 52 54 Rb 0.97963889213332 0.91666666666667 0.62360280998252 85.468 > 52 55 Rb 0.52036110786668 0.08333333333333 0.12360280998252 85.468 > 55 56 Rb 0.52036110786668 0.41666666666667 0.12360280998252 85.468 > 55 57 Rb 0.52036110786668 0.75000000000000 0.12360280998252 85.468 > 55 58 Rb 0.47963889213332 0.25000000000000 0.87639719001748 85.468 > 58 59 Rb 0.47963889213332 0.58333333333333 0.87639719001748 85.468 > 58 60 Rb 0.47963889213332 0.91666666666667 0.87639719001748 85.468 > 58 61 Rb 0.23127969737348 0.25000000000000 0.73306946037486 85.468 > 61 62 Rb 0.23127969737348 0.58333333333333 0.73306946037486 85.468 > 61 63 Rb 0.23127969737348 0.91666666666667 0.73306946037486 85.468 > 61 64 Rb 0.76872030262652 0.08333333333333 0.26693053962514 85.468 > 64 65 Rb 0.76872030262652 0.41666666666667 0.26693053962514 85.468 > 64 66 Rb 0.76872030262652 0.75000000000000 0.26693053962514 85.468 > 64 67 Rb 0.73127969737348 0.25000000000000 0.76693053962514 85.468 > 67 68 Rb 0.73127969737348 0.58333333333333 0.76693053962514 85.468 > 67 69 Rb 0.73127969737348 0.91666666666667 0.76693053962514 85.468 > 67 70 Rb 0.26872030262652 0.08333333333333 0.23306946037486 85.468 > 70 71 Rb 0.26872030262652 0.41666666666667 0.23306946037486 85.468 > 70 72 Rb 0.26872030262652 0.75000000000000 0.23306946037486 85.468 > 70 73 Rb 0.69235016192213 0.25000000000000 0.05491902558456 85.468 > 73 74 Rb 0.69235016192213 0.58333333333333 0.05491902558456 85.468 > 73 75 Rb 0.69235016192213 0.91666666666667 0.05491902558456 85.468 > 73 76 Rb 0.30764983807787 0.08333333333333 0.94508097441544 85.468 > 76 77 Rb 0.30764983807787 0.41666666666667 0.94508097441544 85.468 > 76 78 Rb 0.30764983807787 0.75000000000000 0.94508097441544 85.468 > 76 79 Rb 0.19235016192213 0.25000000000000 0.44508097441544 85.468 > 79 80 Rb 0.19235016192213 0.58333333333333 0.44508097441544 85.468 > 79 81 Rb 0.19235016192213 0.91666666666667 0.44508097441544 85.468 > 79 82 Rb 0.80764983807787 0.08333333333333 0.55491902558456 85.468 > 82 83 Rb 0.80764983807787 0.41666666666667 0.55491902558456 85.468 > 82 84 Rb 0.80764983807787 0.75000000000000 0.55491902558456 85.468 > 82 85 Rb 0.91409349088910 0.25000000000000 0.17958991438563 85.468 > 85 86 Rb 0.91409349088910 0.58333333333333 0.17958991438563 85.468 > 85 87 Rb 0.91409349088910 0.91666666666667 0.17958991438563 85.468 > 85 88 Rb 0.08590650911090 0.08333333333333 0.82041008561437 85.468 > 88 89 Rb 0.08590650911090 0.41666666666667 0.82041008561437 85.468 > 88 90 Rb 0.08590650911090 0.75000000000000 0.82041008561437 85.468 > 88 91 Rb 0.41409349088910 0.25000000000000 0.32041008561437 85.468 > 91 92 Rb 0.41409349088910 0.58333333333333 0.32041008561437 85.468 > 91 93 Rb 0.41409349088910 0.91666666666667 0.32041008561437 85.468 > 91 94 Rb 0.58590650911090 0.08333333333333 0.67958991438563 85.468 > 94 95 Rb 0.58590650911090 0.41666666666667 0.67958991438563 85.468 > 94 96 Rb 0.58590650911090 0.75000000000000 0.67958991438563 85.468 > 94 97 Rb 0.93240881580716 0.25000000000000 0.92542195006828 85.468 > 97 98 Rb 0.93240881580716 0.58333333333333 0.92542195006828 85.468 > 97 99 Rb 0.93240881580716 0.91666666666667 0.92542195006828 85.468 > 97 100 Rb 0.06759118419284 0.08333333333333 0.07457804993172 85.468 > 100 101 Rb 0.06759118419284 0.41666666666667 0.07457804993172 85.468 > 100 102 Rb 0.06759118419284 0.75000000000000 0.07457804993172 85.468 > 100 103 Rb 0.43240881580716 0.25000000000000 0.57457804993172 85.468 > 103 104 Rb 0.43240881580716 0.58333333333333 0.57457804993172 85.468 > 103 105 Rb 0.43240881580716 0.91666666666667 0.57457804993172 85.468 > 103 106 Rb 0.56759118419284 0.08333333333333 0.42542195006828 85.468 > 106 107 Rb 0.56759118419284 0.41666666666667 0.42542195006828 85.468 > 106 108 Rb 0.56759118419284 0.75000000000000 0.42542195006828 85.468 > 106 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1211187 0.0000000 0.0000000 0.0000000 4.2824493 0.0000000 0.0000000 0.0000000 8.2014045 -------------------------- Born effective charges -------------------------- 1 P -2.5271484 0.0000000 1.3279333 0.0000000 -1.5893514 0.0000000 0.8805516 0.0000000 -3.0873301 2 P -2.5271484 0.0000000 1.3279333 0.0000000 -1.5893514 0.0000000 0.8805516 0.0000000 -3.0873301 3 P -2.5271484 0.0000000 -1.3279333 0.0000000 -1.5893514 0.0000000 -0.8805516 0.0000000 -3.0873301 4 P -2.5271484 0.0000000 -1.3279333 0.0000000 -1.5893514 0.0000000 -0.8805516 0.0000000 -3.0873301 5 P -1.8420470 0.0000000 -1.0777404 0.0000000 -1.6424646 0.0000000 -0.8417887 0.0000000 -3.4108909 6 P -1.8420470 0.0000000 -1.0777404 0.0000000 -1.6424646 0.0000000 -0.8417887 0.0000000 -3.4108909 7 P -1.8420470 0.0000000 1.0777404 0.0000000 -1.6424646 0.0000000 0.8417887 0.0000000 -3.4108909 8 P -1.8420470 0.0000000 1.0777404 0.0000000 -1.6424646 0.0000000 0.8417887 0.0000000 -3.4108909 9 P -4.2913067 0.0000000 0.0118227 0.0000000 -1.6237441 0.0000000 -0.1769777 0.0000000 -1.4356420 10 P -4.2913067 0.0000000 0.0118227 0.0000000 -1.6237441 0.0000000 -0.1769777 0.0000000 -1.4356420 11 P -4.2913067 0.0000000 -0.0118227 0.0000000 -1.6237441 0.0000000 0.1769777 0.0000000 -1.4356420 12 P -4.2913067 0.0000000 -0.0118227 0.0000000 -1.6237441 0.0000000 0.1769777 0.0000000 -1.4356420 13 Ge 3.1325244 0.0000000 -0.1027224 0.0000000 -0.9946423 0.0000000 0.0676503 0.0000000 2.4772392 14 Ge 3.1325244 0.0000000 -0.1027224 0.0000000 -0.9946423 0.0000000 0.0676503 0.0000000 2.4772392 15 Ge 3.1325244 0.0000000 0.1027224 0.0000000 -0.9946423 0.0000000 -0.0676503 0.0000000 2.4772392 16 Ge 3.1325244 0.0000000 0.1027224 0.0000000 -0.9946423 0.0000000 -0.0676503 0.0000000 2.4772392 17 Rb 1.6431828 0.0000000 -0.0826834 0.0000000 1.1986516 0.0000000 -0.1122597 0.0000000 1.2684750 18 Rb 1.6431828 0.0000000 -0.0826834 0.0000000 1.1986516 0.0000000 -0.1122597 0.0000000 1.2684750 19 Rb 1.6431828 0.0000000 0.0826834 0.0000000 1.1986516 0.0000000 0.1122597 0.0000000 1.2684750 20 Rb 1.6431828 0.0000000 0.0826834 0.0000000 1.1986516 0.0000000 0.1122597 0.0000000 1.2684750 21 Rb 0.5554446 0.0000000 -0.0846397 0.0000000 1.2217632 0.0000000 -0.3410050 0.0000000 1.1844198 22 Rb 0.5554446 0.0000000 -0.0846397 0.0000000 1.2217632 0.0000000 -0.3410050 0.0000000 1.1844198 23 Rb 0.5554446 0.0000000 0.0846397 0.0000000 1.2217632 0.0000000 0.3410050 0.0000000 1.1844198 24 Rb 0.5554446 0.0000000 0.0846397 0.0000000 1.2217632 0.0000000 0.3410050 0.0000000 1.1844198 25 Rb 0.9159414 0.0000000 -0.0450257 0.0000000 1.2626500 0.0000000 -0.2231505 0.0000000 1.1027392 26 Rb 0.9159414 0.0000000 -0.0450257 0.0000000 1.2626500 0.0000000 -0.2231505 0.0000000 1.1027392 27 Rb 0.9159414 0.0000000 0.0450257 0.0000000 1.2626500 0.0000000 0.2231505 0.0000000 1.1027392 28 Rb 0.9159414 0.0000000 0.0450257 0.0000000 1.2626500 0.0000000 0.2231505 0.0000000 1.1027392 29 Rb 1.2677455 0.0000000 -0.0986010 0.0000000 0.9525368 0.0000000 -0.2313357 0.0000000 1.2416995 30 Rb 1.2677455 0.0000000 -0.0986010 0.0000000 0.9525368 0.0000000 -0.2313357 0.0000000 1.2416995 31 Rb 1.2677455 0.0000000 0.0986010 0.0000000 0.9525368 0.0000000 0.2313357 0.0000000 1.2416995 32 Rb 1.2677455 0.0000000 0.0986010 0.0000000 0.9525368 0.0000000 0.2313357 0.0000000 1.2416995 33 Rb 1.1456635 0.0000000 0.0301587 0.0000000 1.2146008 0.0000000 0.1589430 0.0000000 0.6592902 34 Rb 1.1456635 0.0000000 0.0301587 0.0000000 1.2146008 0.0000000 0.1589430 0.0000000 0.6592902 35 Rb 1.1456635 0.0000000 -0.0301587 0.0000000 1.2146008 0.0000000 -0.1589430 0.0000000 0.6592902 36 Rb 1.1456635 0.0000000 -0.0301587 0.0000000 1.2146008 0.0000000 -0.1589430 0.0000000 0.6592902 ---------------------------------------------------------------------------- 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, 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: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:02:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:02:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.367987899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.370261400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.799853099999998 Atomic positions (fractional): 1 P 0.13610292590231 0.75000000000000 0.21282734395421 30.974 2 P 0.86389707409769 0.25000000000000 0.78717265604579 30.974 3 P 0.63610292590231 0.75000000000000 0.28717265604579 30.974 4 P 0.36389707409769 0.25000000000000 0.71282734395421 30.974 5 P 0.15583681806154 0.75000000000000 0.94865106559329 30.974 6 P 0.84416318193846 0.25000000000000 0.05134893440671 30.974 7 P 0.65583681806154 0.75000000000000 0.55134893440671 30.974 8 P 0.34416318193846 0.25000000000000 0.44865106559329 30.974 9 P 0.36927226384868 0.75000000000000 0.09356030912875 30.974 10 P 0.63072773615133 0.25000000000000 0.90643969087125 30.974 11 P 0.86927226384867 0.75000000000000 0.40643969087125 30.974 12 P 0.13072773615132 0.25000000000000 0.59356030912875 30.974 13 Ge 0.22087832672249 0.75000000000000 0.08602741386055 72.640 14 Ge 0.77912167327751 0.25000000000000 0.91397258613945 72.640 15 Ge 0.72087832672249 0.75000000000000 0.41397258613945 72.640 16 Ge 0.27912167327751 0.25000000000000 0.58602741386055 72.640 17 Rb 0.02036110786668 0.25000000000000 0.37639719001748 85.468 18 Rb 0.97963889213332 0.75000000000000 0.62360280998252 85.468 19 Rb 0.52036110786668 0.25000000000000 0.12360280998252 85.468 20 Rb 0.47963889213332 0.75000000000000 0.87639719001748 85.468 21 Rb 0.23127969737348 0.75000000000000 0.73306946037486 85.468 22 Rb 0.76872030262652 0.25000000000000 0.26693053962514 85.468 23 Rb 0.73127969737348 0.75000000000000 0.76693053962514 85.468 24 Rb 0.26872030262652 0.25000000000000 0.23306946037486 85.468 25 Rb 0.69235016192213 0.75000000000000 0.05491902558456 85.468 26 Rb 0.30764983807787 0.25000000000000 0.94508097441544 85.468 27 Rb 0.19235016192213 0.75000000000000 0.44508097441544 85.468 28 Rb 0.80764983807787 0.25000000000000 0.55491902558456 85.468 29 Rb 0.91409349088910 0.75000000000000 0.17958991438563 85.468 30 Rb 0.08590650911090 0.25000000000000 0.82041008561437 85.468 31 Rb 0.41409349088910 0.75000000000000 0.32041008561437 85.468 32 Rb 0.58590650911090 0.25000000000000 0.67958991438563 85.468 33 Rb 0.93240881580716 0.75000000000000 0.92542195006828 85.468 34 Rb 0.06759118419284 0.25000000000000 0.07457804993172 85.468 35 Rb 0.43240881580716 0.75000000000000 0.57457804993172 85.468 36 Rb 0.56759118419284 0.25000000000000 0.42542195006828 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.367987899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.110784200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.799853099999998 Atomic positions (fractional): 1 P 0.13610292590231 0.25000000000000 0.21282734395421 30.974 > 1 2 P 0.13610292590231 0.58333333333333 0.21282734395421 30.974 > 1 3 P 0.13610292590231 0.91666666666667 0.21282734395421 30.974 > 1 4 P 0.86389707409769 0.08333333333333 0.78717265604579 30.974 > 4 5 P 0.86389707409769 0.41666666666667 0.78717265604579 30.974 > 4 6 P 0.86389707409769 0.75000000000000 0.78717265604579 30.974 > 4 7 P 0.63610292590231 0.25000000000000 0.28717265604579 30.974 > 7 8 P 0.63610292590231 0.58333333333333 0.28717265604579 30.974 > 7 9 P 0.63610292590231 0.91666666666667 0.28717265604579 30.974 > 7 10 P 0.36389707409769 0.08333333333333 0.71282734395421 30.974 > 10 11 P 0.36389707409769 0.41666666666667 0.71282734395421 30.974 > 10 12 P 0.36389707409769 0.75000000000000 0.71282734395421 30.974 > 10 13 P 0.15583681806154 0.25000000000000 0.94865106559329 30.974 > 13 14 P 0.15583681806154 0.58333333333333 0.94865106559329 30.974 > 13 15 P 0.15583681806154 0.91666666666667 0.94865106559329 30.974 > 13 16 P 0.84416318193846 0.08333333333333 0.05134893440671 30.974 > 16 17 P 0.84416318193846 0.41666666666667 0.05134893440671 30.974 > 16 18 P 0.84416318193846 0.75000000000000 0.05134893440671 30.974 > 16 19 P 0.65583681806154 0.25000000000000 0.55134893440671 30.974 > 19 20 P 0.65583681806154 0.58333333333333 0.55134893440671 30.974 > 19 21 P 0.65583681806154 0.91666666666667 0.55134893440671 30.974 > 19 22 P 0.34416318193846 0.08333333333333 0.44865106559329 30.974 > 22 23 P 0.34416318193846 0.41666666666667 0.44865106559329 30.974 > 22 24 P 0.34416318193846 0.75000000000000 0.44865106559329 30.974 > 22 25 P 0.36927226384868 0.25000000000000 0.09356030912875 30.974 > 25 26 P 0.36927226384868 0.58333333333333 0.09356030912875 30.974 > 25 27 P 0.36927226384868 0.91666666666667 0.09356030912875 30.974 > 25 28 P 0.63072773615133 0.08333333333333 0.90643969087125 30.974 > 28 29 P 0.63072773615133 0.41666666666667 0.90643969087125 30.974 > 28 30 P 0.63072773615133 0.75000000000000 0.90643969087125 30.974 > 28 31 P 0.86927226384867 0.25000000000000 0.40643969087125 30.974 > 31 32 P 0.86927226384867 0.58333333333333 0.40643969087125 30.974 > 31 33 P 0.86927226384867 0.91666666666667 0.40643969087125 30.974 > 31 34 P 0.13072773615132 0.08333333333333 0.59356030912875 30.974 > 34 35 P 0.13072773615132 0.41666666666667 0.59356030912875 30.974 > 34 36 P 0.13072773615132 0.75000000000000 0.59356030912875 30.974 > 34 37 Ge 0.22087832672249 0.25000000000000 0.08602741386055 72.640 > 37 38 Ge 0.22087832672249 0.58333333333333 0.08602741386055 72.640 > 37 39 Ge 0.22087832672249 0.91666666666667 0.08602741386055 72.640 > 37 40 Ge 0.77912167327751 0.08333333333333 0.91397258613945 72.640 > 40 41 Ge 0.77912167327751 0.41666666666667 0.91397258613945 72.640 > 40 42 Ge 0.77912167327751 0.75000000000000 0.91397258613945 72.640 > 40 43 Ge 0.72087832672249 0.25000000000000 0.41397258613945 72.640 > 43 44 Ge 0.72087832672249 0.58333333333333 0.41397258613945 72.640 > 43 45 Ge 0.72087832672249 0.91666666666667 0.41397258613945 72.640 > 43 46 Ge 0.27912167327751 0.08333333333333 0.58602741386055 72.640 > 46 47 Ge 0.27912167327751 0.41666666666667 0.58602741386055 72.640 > 46 48 Ge 0.27912167327751 0.75000000000000 0.58602741386055 72.640 > 46 49 Rb 0.02036110786668 0.08333333333333 0.37639719001748 85.468 > 49 50 Rb 0.02036110786668 0.41666666666667 0.37639719001748 85.468 > 49 51 Rb 0.02036110786668 0.75000000000000 0.37639719001748 85.468 > 49 52 Rb 0.97963889213332 0.25000000000000 0.62360280998252 85.468 > 52 53 Rb 0.97963889213332 0.58333333333333 0.62360280998252 85.468 > 52 54 Rb 0.97963889213332 0.91666666666667 0.62360280998252 85.468 > 52 55 Rb 0.52036110786668 0.08333333333333 0.12360280998252 85.468 > 55 56 Rb 0.52036110786668 0.41666666666667 0.12360280998252 85.468 > 55 57 Rb 0.52036110786668 0.75000000000000 0.12360280998252 85.468 > 55 58 Rb 0.47963889213332 0.25000000000000 0.87639719001748 85.468 > 58 59 Rb 0.47963889213332 0.58333333333333 0.87639719001748 85.468 > 58 60 Rb 0.47963889213332 0.91666666666667 0.87639719001748 85.468 > 58 61 Rb 0.23127969737348 0.25000000000000 0.73306946037486 85.468 > 61 62 Rb 0.23127969737348 0.58333333333333 0.73306946037486 85.468 > 61 63 Rb 0.23127969737348 0.91666666666667 0.73306946037486 85.468 > 61 64 Rb 0.76872030262652 0.08333333333333 0.26693053962514 85.468 > 64 65 Rb 0.76872030262652 0.41666666666667 0.26693053962514 85.468 > 64 66 Rb 0.76872030262652 0.75000000000000 0.26693053962514 85.468 > 64 67 Rb 0.73127969737348 0.25000000000000 0.76693053962514 85.468 > 67 68 Rb 0.73127969737348 0.58333333333333 0.76693053962514 85.468 > 67 69 Rb 0.73127969737348 0.91666666666667 0.76693053962514 85.468 > 67 70 Rb 0.26872030262652 0.08333333333333 0.23306946037486 85.468 > 70 71 Rb 0.26872030262652 0.41666666666667 0.23306946037486 85.468 > 70 72 Rb 0.26872030262652 0.75000000000000 0.23306946037486 85.468 > 70 73 Rb 0.69235016192213 0.25000000000000 0.05491902558456 85.468 > 73 74 Rb 0.69235016192213 0.58333333333333 0.05491902558456 85.468 > 73 75 Rb 0.69235016192213 0.91666666666667 0.05491902558456 85.468 > 73 76 Rb 0.30764983807787 0.08333333333333 0.94508097441544 85.468 > 76 77 Rb 0.30764983807787 0.41666666666667 0.94508097441544 85.468 > 76 78 Rb 0.30764983807787 0.75000000000000 0.94508097441544 85.468 > 76 79 Rb 0.19235016192213 0.25000000000000 0.44508097441544 85.468 > 79 80 Rb 0.19235016192213 0.58333333333333 0.44508097441544 85.468 > 79 81 Rb 0.19235016192213 0.91666666666667 0.44508097441544 85.468 > 79 82 Rb 0.80764983807787 0.08333333333333 0.55491902558456 85.468 > 82 83 Rb 0.80764983807787 0.41666666666667 0.55491902558456 85.468 > 82 84 Rb 0.80764983807787 0.75000000000000 0.55491902558456 85.468 > 82 85 Rb 0.91409349088910 0.25000000000000 0.17958991438563 85.468 > 85 86 Rb 0.91409349088910 0.58333333333333 0.17958991438563 85.468 > 85 87 Rb 0.91409349088910 0.91666666666667 0.17958991438563 85.468 > 85 88 Rb 0.08590650911090 0.08333333333333 0.82041008561437 85.468 > 88 89 Rb 0.08590650911090 0.41666666666667 0.82041008561437 85.468 > 88 90 Rb 0.08590650911090 0.75000000000000 0.82041008561437 85.468 > 88 91 Rb 0.41409349088910 0.25000000000000 0.32041008561437 85.468 > 91 92 Rb 0.41409349088910 0.58333333333333 0.32041008561437 85.468 > 91 93 Rb 0.41409349088910 0.91666666666667 0.32041008561437 85.468 > 91 94 Rb 0.58590650911090 0.08333333333333 0.67958991438563 85.468 > 94 95 Rb 0.58590650911090 0.41666666666667 0.67958991438563 85.468 > 94 96 Rb 0.58590650911090 0.75000000000000 0.67958991438563 85.468 > 94 97 Rb 0.93240881580716 0.25000000000000 0.92542195006828 85.468 > 97 98 Rb 0.93240881580716 0.58333333333333 0.92542195006828 85.468 > 97 99 Rb 0.93240881580716 0.91666666666667 0.92542195006828 85.468 > 97 100 Rb 0.06759118419284 0.08333333333333 0.07457804993172 85.468 > 100 101 Rb 0.06759118419284 0.41666666666667 0.07457804993172 85.468 > 100 102 Rb 0.06759118419284 0.75000000000000 0.07457804993172 85.468 > 100 103 Rb 0.43240881580716 0.25000000000000 0.57457804993172 85.468 > 103 104 Rb 0.43240881580716 0.58333333333333 0.57457804993172 85.468 > 103 105 Rb 0.43240881580716 0.91666666666667 0.57457804993172 85.468 > 103 106 Rb 0.56759118419284 0.08333333333333 0.42542195006828 85.468 > 106 107 Rb 0.56759118419284 0.41666666666667 0.42542195006828 85.468 > 106 108 Rb 0.56759118419284 0.75000000000000 0.42542195006828 85.468 > 106 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1211187 0.0000000 0.0000000 0.0000000 4.2824493 0.0000000 0.0000000 0.0000000 8.2014045 -------------------------- Born effective charges -------------------------- 1 P -2.5271484 0.0000000 1.3279333 0.0000000 -1.5893514 0.0000000 0.8805516 0.0000000 -3.0873301 2 P -2.5271484 0.0000000 1.3279333 0.0000000 -1.5893514 0.0000000 0.8805516 0.0000000 -3.0873301 3 P -2.5271484 0.0000000 -1.3279333 0.0000000 -1.5893514 0.0000000 -0.8805516 0.0000000 -3.0873301 4 P -2.5271484 0.0000000 -1.3279333 0.0000000 -1.5893514 0.0000000 -0.8805516 0.0000000 -3.0873301 5 P -1.8420470 0.0000000 -1.0777404 0.0000000 -1.6424646 0.0000000 -0.8417887 0.0000000 -3.4108909 6 P -1.8420470 0.0000000 -1.0777404 0.0000000 -1.6424646 0.0000000 -0.8417887 0.0000000 -3.4108909 7 P -1.8420470 0.0000000 1.0777404 0.0000000 -1.6424646 0.0000000 0.8417887 0.0000000 -3.4108909 8 P -1.8420470 0.0000000 1.0777404 0.0000000 -1.6424646 0.0000000 0.8417887 0.0000000 -3.4108909 9 P -4.2913067 0.0000000 0.0118227 0.0000000 -1.6237441 0.0000000 -0.1769777 0.0000000 -1.4356420 10 P -4.2913067 0.0000000 0.0118227 0.0000000 -1.6237441 0.0000000 -0.1769777 0.0000000 -1.4356420 11 P -4.2913067 0.0000000 -0.0118227 0.0000000 -1.6237441 0.0000000 0.1769777 0.0000000 -1.4356420 12 P -4.2913067 0.0000000 -0.0118227 0.0000000 -1.6237441 0.0000000 0.1769777 0.0000000 -1.4356420 13 Ge 3.1325244 0.0000000 -0.1027224 0.0000000 -0.9946423 0.0000000 0.0676503 0.0000000 2.4772392 14 Ge 3.1325244 0.0000000 -0.1027224 0.0000000 -0.9946423 0.0000000 0.0676503 0.0000000 2.4772392 15 Ge 3.1325244 0.0000000 0.1027224 0.0000000 -0.9946423 0.0000000 -0.0676503 0.0000000 2.4772392 16 Ge 3.1325244 0.0000000 0.1027224 0.0000000 -0.9946423 0.0000000 -0.0676503 0.0000000 2.4772392 17 Rb 1.6431828 0.0000000 -0.0826834 0.0000000 1.1986516 0.0000000 -0.1122597 0.0000000 1.2684750 18 Rb 1.6431828 0.0000000 -0.0826834 0.0000000 1.1986516 0.0000000 -0.1122597 0.0000000 1.2684750 19 Rb 1.6431828 0.0000000 0.0826834 0.0000000 1.1986516 0.0000000 0.1122597 0.0000000 1.2684750 20 Rb 1.6431828 0.0000000 0.0826834 0.0000000 1.1986516 0.0000000 0.1122597 0.0000000 1.2684750 21 Rb 0.5554446 0.0000000 -0.0846397 0.0000000 1.2217632 0.0000000 -0.3410050 0.0000000 1.1844198 22 Rb 0.5554446 0.0000000 -0.0846397 0.0000000 1.2217632 0.0000000 -0.3410050 0.0000000 1.1844198 23 Rb 0.5554446 0.0000000 0.0846397 0.0000000 1.2217632 0.0000000 0.3410050 0.0000000 1.1844198 24 Rb 0.5554446 0.0000000 0.0846397 0.0000000 1.2217632 0.0000000 0.3410050 0.0000000 1.1844198 25 Rb 0.9159414 0.0000000 -0.0450257 0.0000000 1.2626500 0.0000000 -0.2231505 0.0000000 1.1027392 26 Rb 0.9159414 0.0000000 -0.0450257 0.0000000 1.2626500 0.0000000 -0.2231505 0.0000000 1.1027392 27 Rb 0.9159414 0.0000000 0.0450257 0.0000000 1.2626500 0.0000000 0.2231505 0.0000000 1.1027392 28 Rb 0.9159414 0.0000000 0.0450257 0.0000000 1.2626500 0.0000000 0.2231505 0.0000000 1.1027392 29 Rb 1.2677455 0.0000000 -0.0986010 0.0000000 0.9525368 0.0000000 -0.2313357 0.0000000 1.2416995 30 Rb 1.2677455 0.0000000 -0.0986010 0.0000000 0.9525368 0.0000000 -0.2313357 0.0000000 1.2416995 31 Rb 1.2677455 0.0000000 0.0986010 0.0000000 0.9525368 0.0000000 0.2313357 0.0000000 1.2416995 32 Rb 1.2677455 0.0000000 0.0986010 0.0000000 0.9525368 0.0000000 0.2313357 0.0000000 1.2416995 33 Rb 1.1456635 0.0000000 0.0301587 0.0000000 1.2146008 0.0000000 0.1589430 0.0000000 0.6592902 34 Rb 1.1456635 0.0000000 0.0301587 0.0000000 1.2146008 0.0000000 0.1589430 0.0000000 0.6592902 35 Rb 1.1456635 0.0000000 -0.0301587 0.0000000 1.2146008 0.0000000 -0.1589430 0.0000000 0.6592902 36 Rb 1.1456635 0.0000000 -0.0301587 0.0000000 1.2146008 0.0000000 -0.1589430 0.0000000 0.6592902 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 9 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 293, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.606 ( 0.000 0.000 0.000) 0.000 0.724 ( 0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.246 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.090 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.211 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 9.705 ( 0.000 0.000 0.000) 0.000 9.745 ( 0.000 0.000 0.000) 0.000 9.749 ( 0.000 0.000 0.000) 0.000 9.779 ( 0.000 0.000 0.000) 0.000 10.215 ( 0.000 0.000 0.000) 0.000 10.298 ( 0.000 0.000 0.000) 0.000 10.522 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 0.000 0.000) 0.000 10.939 ( 0.000 0.000 0.000) 0.000 10.965 ( 0.000 0.000 0.000) 0.000 11.311 ( 0.000 0.000 0.000) 0.000 11.352 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 12.623 0.000 0.000) 12.623 0.385 ( 17.186 0.000 0.000) 17.186 0.502 ( -1.020 0.000 0.000) 1.020 0.637 ( 17.915 0.000 0.000) 17.915 0.705 ( -8.552 0.000 0.000) 8.552 0.740 ( 1.732 0.000 0.000) 1.732 0.866 ( -0.744 0.000 0.000) 0.744 0.872 ( -5.147 0.000 0.000) 5.147 0.879 ( 0.067 0.000 0.000) 0.067 0.988 ( -8.088 0.000 0.000) 8.088 1.073 ( -6.750 0.000 0.000) 6.750 1.193 ( -12.642 0.000 0.000) 12.642 1.225 ( 7.238 0.000 0.000) 7.238 1.282 ( 1.117 0.000 0.000) 1.117 1.297 ( 2.282 0.000 0.000) 2.282 1.304 ( -0.868 0.000 0.000) 0.868 1.360 ( -4.080 0.000 0.000) 4.080 1.389 ( -3.431 0.000 0.000) 3.431 1.409 ( 6.942 0.000 0.000) 6.942 1.500 ( 5.573 0.000 0.000) 5.573 1.503 ( 2.161 0.000 0.000) 2.161 1.571 ( -0.552 0.000 0.000) 0.552 1.582 ( -0.075 0.000 0.000) 0.075 1.598 ( 2.976 0.000 0.000) 2.976 1.689 ( -4.501 0.000 0.000) 4.501 1.695 ( 0.554 0.000 0.000) 0.554 1.734 ( -2.949 0.000 0.000) 2.949 1.738 ( -6.453 0.000 0.000) 6.453 1.778 ( 7.007 0.000 0.000) 7.007 1.824 ( 4.481 0.000 0.000) 4.481 1.890 ( -1.309 0.000 0.000) 1.309 1.916 ( 3.245 0.000 0.000) 3.245 1.945 ( -0.951 0.000 0.000) 0.951 1.950 ( -3.402 0.000 0.000) 3.402 1.991 ( 2.910 0.000 0.000) 2.910 2.001 ( -0.014 0.000 0.000) 0.014 2.038 ( -1.929 0.000 0.000) 1.929 2.063 ( -3.037 0.000 0.000) 3.037 2.107 ( 2.981 0.000 0.000) 2.981 2.179 ( 5.492 0.000 0.000) 5.492 2.214 ( -2.811 0.000 0.000) 2.811 2.221 ( 2.400 0.000 0.000) 2.400 2.234 ( -1.747 0.000 0.000) 1.747 2.266 ( -1.569 0.000 0.000) 1.569 2.317 ( -0.022 0.000 0.000) 0.022 2.330 ( 0.216 0.000 0.000) 0.216 2.355 ( 4.640 0.000 0.000) 4.640 2.383 ( 0.867 0.000 0.000) 0.867 2.414 ( 2.551 0.000 0.000) 2.551 2.447 ( -0.474 0.000 0.000) 0.474 2.452 ( -3.804 0.000 0.000) 3.804 2.484 ( -5.005 0.000 0.000) 5.005 2.508 ( 1.644 0.000 0.000) 1.644 2.532 ( -0.312 0.000 0.000) 0.312 2.548 ( 0.988 0.000 0.000) 0.988 2.589 ( -1.957 0.000 0.000) 1.957 2.629 ( 0.843 0.000 0.000) 0.843 2.689 ( -5.552 0.000 0.000) 5.552 2.781 ( 0.094 0.000 0.000) 0.094 2.790 ( 0.165 0.000 0.000) 0.165 2.862 ( 0.172 0.000 0.000) 0.172 2.866 ( -0.205 0.000 0.000) 0.205 2.899 ( 0.964 0.000 0.000) 0.964 2.921 ( -0.864 0.000 0.000) 0.864 2.921 ( 1.019 0.000 0.000) 1.019 2.941 ( -1.245 0.000 0.000) 1.245 2.999 ( 0.920 0.000 0.000) 0.920 3.002 ( 0.560 0.000 0.000) 0.560 3.194 ( 2.981 0.000 0.000) 2.981 3.258 ( -2.359 0.000 0.000) 2.359 3.346 ( 0.520 0.000 0.000) 0.520 3.363 ( -1.570 0.000 0.000) 1.570 3.654 ( 1.937 0.000 0.000) 1.937 3.670 ( 1.911 0.000 0.000) 1.911 3.686 ( 0.232 0.000 0.000) 0.232 3.691 ( -1.239 0.000 0.000) 1.239 3.693 ( -0.403 0.000 0.000) 0.403 3.715 ( 0.518 0.000 0.000) 0.518 3.724 ( -2.474 0.000 0.000) 2.474 3.725 ( -0.358 0.000 0.000) 0.358 3.924 ( -0.065 0.000 0.000) 0.065 3.926 ( -0.200 0.000 0.000) 0.200 3.934 ( 0.158 0.000 0.000) 0.158 3.935 ( 0.074 0.000 0.000) 0.074 5.082 ( 0.148 0.000 0.000) 0.148 5.087 ( -0.237 0.000 0.000) 0.237 5.096 ( 0.184 0.000 0.000) 0.184 5.099 ( -0.097 0.000 0.000) 0.097 5.216 ( -2.154 0.000 0.000) 2.154 5.216 ( -2.010 0.000 0.000) 2.010 5.374 ( 2.058 0.000 0.000) 2.058 5.405 ( 1.971 0.000 0.000) 1.971 5.428 ( -0.883 0.000 0.000) 0.883 5.433 ( 2.617 0.000 0.000) 2.617 5.451 ( 2.642 0.000 0.000) 2.642 5.549 ( -4.029 0.000 0.000) 4.029 9.716 ( 0.953 0.000 0.000) 0.953 9.740 ( -0.814 0.000 0.000) 0.814 9.754 ( 0.349 0.000 0.000) 0.349 9.765 ( -1.031 0.000 0.000) 1.031 10.374 ( 5.578 0.000 0.000) 5.578 10.482 ( -3.673 0.000 0.000) 3.673 10.857 ( 2.079 0.000 0.000) 2.079 10.858 ( 1.152 0.000 0.000) 1.152 10.943 ( -1.332 0.000 0.000) 1.332 10.946 ( -0.447 0.000 0.000) 0.447 11.329 ( 2.270 0.000 0.000) 2.270 11.410 ( -4.256 0.000 0.000) 4.256 ======================= Grid point 3 (3/20) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 0.000 16.052 0.000) 16.052 0.370 ( 0.000 17.439 0.000) 17.439 0.599 ( 0.000 20.391 0.000) 20.391 0.702 ( 0.000 -0.614 0.000) 0.614 0.723 ( 0.000 16.542 0.000) 16.542 0.813 ( 0.000 4.467 0.000) 4.467 0.894 ( 0.000 2.548 0.000) 2.548 0.928 ( 0.000 1.467 0.000) 1.467 1.119 ( 0.000 0.610 0.000) 0.610 1.159 ( 0.000 1.520 0.000) 1.520 1.184 ( 0.000 11.645 0.000) 11.645 1.197 ( 0.000 -1.954 0.000) 1.954 1.252 ( 0.000 -4.422 0.000) 4.422 1.253 ( 0.000 1.603 0.000) 1.603 1.257 ( 0.000 -0.626 0.000) 0.626 1.299 ( 0.000 -2.561 0.000) 2.561 1.324 ( 0.000 3.668 0.000) 3.668 1.336 ( 0.000 1.270 0.000) 1.270 1.345 ( 0.000 3.505 0.000) 3.505 1.435 ( 0.000 0.291 0.000) 0.291 1.548 ( 0.000 -3.702 0.000) 3.702 1.594 ( 0.000 2.332 0.000) 2.332 1.650 ( 0.000 2.712 0.000) 2.712 1.680 ( 0.000 2.140 0.000) 2.140 1.728 ( 0.000 -1.920 0.000) 1.920 1.747 ( 0.000 4.434 0.000) 4.434 1.747 ( 0.000 4.555 0.000) 4.555 1.766 ( 0.000 -0.624 0.000) 0.624 1.777 ( 0.000 7.784 0.000) 7.784 1.807 ( 0.000 -2.813 0.000) 2.813 1.865 ( 0.000 2.915 0.000) 2.915 1.894 ( 0.000 -2.278 0.000) 2.278 1.907 ( 0.000 1.594 0.000) 1.594 1.965 ( 0.000 2.621 0.000) 2.621 1.965 ( 0.000 5.544 0.000) 5.544 2.059 ( 0.000 1.058 0.000) 1.058 2.071 ( 0.000 3.335 0.000) 3.335 2.090 ( 0.000 -8.684 0.000) 8.684 2.093 ( 0.000 -1.357 0.000) 1.357 2.120 ( 0.000 2.828 0.000) 2.828 2.177 ( 0.000 0.197 0.000) 0.197 2.211 ( 0.000 2.454 0.000) 2.454 2.300 ( 0.000 0.663 0.000) 0.663 2.306 ( 0.000 1.328 0.000) 1.328 2.326 ( 0.000 1.321 0.000) 1.321 2.327 ( 0.000 -0.612 0.000) 0.612 2.342 ( 0.000 1.610 0.000) 1.610 2.378 ( 0.000 -6.274 0.000) 6.274 2.386 ( 0.000 0.115 0.000) 0.115 2.396 ( 0.000 0.779 0.000) 0.779 2.416 ( 0.000 -2.811 0.000) 2.811 2.458 ( 0.000 -3.340 0.000) 3.340 2.535 ( 0.000 -0.931 0.000) 0.931 2.537 ( 0.000 1.024 0.000) 1.024 2.558 ( 0.000 1.803 0.000) 1.803 2.575 ( 0.000 0.100 0.000) 0.100 2.601 ( 0.000 -1.196 0.000) 1.196 2.746 ( 0.000 -2.967 0.000) 2.967 2.748 ( 0.000 -4.264 0.000) 4.264 2.806 ( 0.000 0.340 0.000) 0.340 2.843 ( 0.000 -0.063 0.000) 0.063 2.876 ( 0.000 0.353 0.000) 0.353 2.918 ( 0.000 -2.047 0.000) 2.047 2.959 ( 0.000 7.999 0.000) 7.999 2.981 ( 0.000 6.678 0.000) 6.678 3.002 ( 0.000 1.218 0.000) 1.218 3.032 ( 0.000 6.635 0.000) 6.635 3.123 ( 0.000 7.141 0.000) 7.141 3.152 ( 0.000 0.683 0.000) 0.683 3.156 ( 0.000 1.585 0.000) 1.585 3.291 ( 0.000 1.093 0.000) 1.093 3.340 ( 0.000 0.534 0.000) 0.534 3.632 ( 0.000 0.298 0.000) 0.298 3.637 ( 0.000 0.173 0.000) 0.173 3.686 ( 0.000 -0.573 0.000) 0.573 3.738 ( 0.000 -0.426 0.000) 0.426 3.769 ( 0.000 4.960 0.000) 4.960 3.770 ( 0.000 3.189 0.000) 3.189 3.789 ( 0.000 6.234 0.000) 6.234 3.882 ( 0.000 3.864 0.000) 3.864 3.963 ( 0.000 3.176 0.000) 3.176 3.970 ( 0.000 3.414 0.000) 3.414 3.974 ( 0.000 4.068 0.000) 4.068 4.430 ( 0.000 -0.333 0.000) 0.333 5.116 ( 0.000 3.019 0.000) 3.019 5.129 ( 0.000 3.155 0.000) 3.155 5.141 ( 0.000 3.797 0.000) 3.797 5.186 ( 0.000 -2.307 0.000) 2.307 5.257 ( 0.000 -1.785 0.000) 1.785 5.313 ( 0.000 -2.205 0.000) 2.205 5.324 ( 0.000 -2.564 0.000) 2.564 5.332 ( 0.000 -2.586 0.000) 2.586 5.409 ( 0.000 -2.278 0.000) 2.278 5.424 ( 0.000 -2.014 0.000) 2.014 5.556 ( 0.000 -0.580 0.000) 0.580 5.566 ( 0.000 -2.810 0.000) 2.810 9.690 ( 0.000 -1.343 0.000) 1.343 9.732 ( 0.000 -1.224 0.000) 1.224 9.733 ( 0.000 -1.461 0.000) 1.461 9.764 ( 0.000 -1.388 0.000) 1.388 10.196 ( 0.000 -1.676 0.000) 1.676 10.278 ( 0.000 -1.822 0.000) 1.822 10.487 ( 0.000 -3.265 0.000) 3.265 10.806 ( 0.000 -4.041 0.000) 4.041 10.906 ( 0.000 -3.076 0.000) 3.076 10.933 ( 0.000 -2.927 0.000) 2.927 11.238 ( 0.000 -6.737 0.000) 6.737 11.291 ( 0.000 -5.704 0.000) 5.704 ======================= Grid point 4 (4/20) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 7.664 11.252 0.000) 13.614 0.482 ( 7.777 8.567 0.000) 11.570 0.603 ( -4.838 8.152 0.000) 9.480 0.619 ( -4.340 -0.522 0.000) 4.371 0.823 ( 0.639 2.834 0.000) 2.905 0.850 ( 6.552 9.950 0.000) 11.914 0.916 ( 5.379 10.555 0.000) 11.846 0.969 ( 5.650 8.999 0.000) 10.625 1.003 ( -5.511 1.859 0.000) 5.816 1.015 ( -5.794 6.131 0.000) 8.436 1.140 ( -6.219 5.113 0.000) 8.051 1.181 ( -6.958 -0.043 0.000) 6.958 1.233 ( 3.767 0.073 0.000) 3.767 1.273 ( 5.239 2.609 0.000) 5.853 1.308 ( -0.352 0.649 0.000) 0.738 1.310 ( -0.242 -0.472 0.000) 0.530 1.358 ( -5.246 4.089 0.000) 6.652 1.392 ( -2.850 1.962 0.000) 3.460 1.453 ( 6.501 2.340 0.000) 6.909 1.473 ( 9.528 -1.448 0.000) 9.637 1.514 ( -0.770 -1.501 0.000) 1.687 1.590 ( -0.894 1.336 0.000) 1.608 1.625 ( -2.735 1.817 0.000) 3.284 1.641 ( -5.613 -1.852 0.000) 5.910 1.656 ( 2.066 5.106 0.000) 5.508 1.720 ( 1.476 1.960 0.000) 2.453 1.746 ( -2.537 1.629 0.000) 3.015 1.758 ( 4.036 -1.323 0.000) 4.247 1.804 ( -3.452 -0.002 0.000) 3.452 1.825 ( 1.635 3.217 0.000) 3.609 1.893 ( -2.115 0.801 0.000) 2.262 1.914 ( -4.186 -4.405 0.000) 6.077 1.921 ( 5.000 1.045 0.000) 5.108 1.951 ( -1.537 0.391 0.000) 1.586 1.979 ( 1.099 0.377 0.000) 1.162 2.030 ( -2.460 2.507 0.000) 3.513 2.066 ( 1.668 1.611 0.000) 2.319 2.083 ( -0.240 2.443 0.000) 2.455 2.134 ( 3.617 2.248 0.000) 4.259 2.186 ( 1.886 -3.208 0.000) 3.722 2.193 ( 4.088 1.231 0.000) 4.269 2.218 ( -0.925 1.423 0.000) 1.697 2.280 ( -1.052 0.865 0.000) 1.362 2.281 ( -1.041 1.780 0.000) 2.062 2.284 ( -0.895 -0.410 0.000) 0.984 2.290 ( -2.982 0.039 0.000) 2.983 2.372 ( 0.883 -1.728 0.000) 1.940 2.392 ( 0.627 -2.254 0.000) 2.340 2.421 ( 3.169 0.647 0.000) 3.235 2.437 ( 0.649 0.940 0.000) 1.142 2.461 ( 1.965 -0.811 0.000) 2.126 2.468 ( 0.267 -1.048 0.000) 1.081 2.507 ( -1.148 -1.518 0.000) 1.903 2.511 ( 0.675 -0.809 0.000) 1.054 2.543 ( -0.892 0.005 0.000) 0.892 2.574 ( -1.851 0.651 0.000) 1.963 2.607 ( 0.233 -1.845 0.000) 1.859 2.651 ( -4.716 -2.482 0.000) 5.329 2.723 ( -0.747 -4.488 0.000) 4.550 2.740 ( -2.273 -1.939 0.000) 2.988 2.888 ( 1.951 0.917 0.000) 2.156 2.918 ( -0.634 0.360 0.000) 0.729 2.953 ( 2.883 0.826 0.000) 2.999 2.966 ( 1.242 5.461 0.000) 5.601 2.985 ( 0.295 6.204 0.000) 6.211 2.987 ( -0.724 1.275 0.000) 1.466 3.017 ( -1.133 6.410 0.000) 6.509 3.035 ( -3.251 5.675 0.000) 6.540 3.196 ( 2.883 0.867 0.000) 3.011 3.241 ( -0.401 0.103 0.000) 0.414 3.323 ( 2.407 -0.059 0.000) 2.408 3.345 ( 0.042 0.356 0.000) 0.358 3.650 ( 1.635 -0.080 0.000) 1.637 3.664 ( 2.207 0.079 0.000) 2.208 3.684 ( -0.687 -0.372 0.000) 0.781 3.713 ( -2.089 -0.528 0.000) 2.155 3.774 ( 0.702 5.357 0.000) 5.402 3.774 ( 0.299 3.860 0.000) 3.871 3.788 ( 0.297 6.657 0.000) 6.664 3.845 ( -3.531 6.681 0.000) 7.557 3.965 ( 0.200 3.210 0.000) 3.216 3.971 ( -0.239 3.539 0.000) 3.547 3.980 ( 1.275 4.641 0.000) 4.813 4.083 ( -11.599 11.425 0.000) 16.281 5.100 ( -0.991 0.853 0.000) 1.308 5.106 ( -2.394 0.010 0.000) 2.394 5.132 ( 0.140 3.277 0.000) 3.280 5.137 ( -0.359 3.567 0.000) 3.585 5.219 ( -0.469 0.951 0.000) 1.061 5.256 ( -4.504 3.822 0.000) 5.907 5.354 ( 1.929 -1.882 0.000) 2.695 5.380 ( 2.930 -2.532 0.000) 3.872 5.402 ( -1.899 -2.183 0.000) 2.893 5.403 ( 2.145 -2.289 0.000) 3.137 5.427 ( 2.450 -2.274 0.000) 3.342 5.520 ( -3.934 -2.687 0.000) 4.764 9.699 ( 0.779 -1.541 0.000) 1.727 9.716 ( -0.456 -2.054 0.000) 2.104 9.737 ( 0.256 -1.529 0.000) 1.550 9.748 ( -1.138 -1.431 0.000) 1.828 10.340 ( 5.352 -3.184 0.000) 6.227 10.445 ( -3.721 -3.427 0.000) 5.059 10.723 ( 13.759 -11.191 0.000) 17.735 10.832 ( 2.152 -2.627 0.000) 3.396 10.885 ( -2.721 -5.472 0.000) 6.111 10.898 ( -2.698 -3.116 0.000) 4.122 11.251 ( 1.645 -6.968 0.000) 7.159 11.299 ( -1.523 -8.256 0.000) 8.395 ======================= Grid point 6 (5/20) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 0.000 12.935 0.000) 12.935 0.693 ( 0.000 12.511 0.000) 12.511 0.766 ( 0.000 5.730 0.000) 5.730 0.815 ( 0.000 -1.264 0.000) 1.264 0.816 ( 0.000 8.027 0.000) 8.027 1.001 ( 0.000 4.349 0.000) 4.349 1.008 ( 0.000 7.225 0.000) 7.225 1.101 ( 0.000 -1.460 0.000) 1.460 1.192 ( 0.000 1.902 0.000) 1.902 1.202 ( 0.000 13.150 0.000) 13.150 1.229 ( 0.000 -0.638 0.000) 0.638 1.264 ( 0.000 1.748 0.000) 1.748 1.268 ( 0.000 2.425 0.000) 2.425 1.278 ( 0.000 -1.010 0.000) 1.010 1.289 ( 0.000 10.202 0.000) 10.202 1.348 ( 0.000 15.149 0.000) 15.149 1.370 ( 0.000 0.924 0.000) 0.924 1.412 ( 0.000 4.344 0.000) 4.344 1.421 ( 0.000 3.530 0.000) 3.530 1.445 ( 0.000 0.148 0.000) 0.148 1.466 ( 0.000 -3.728 0.000) 3.728 1.611 ( 0.000 -0.715 0.000) 0.715 1.683 ( 0.000 -2.287 0.000) 2.287 1.702 ( 0.000 2.851 0.000) 2.851 1.720 ( 0.000 -3.209 0.000) 3.209 1.739 ( 0.000 2.721 0.000) 2.721 1.787 ( 0.000 -1.651 0.000) 1.651 1.790 ( 0.000 1.414 0.000) 1.414 1.856 ( 0.000 5.643 0.000) 5.643 1.906 ( 0.000 0.086 0.000) 0.086 1.909 ( 0.000 4.003 0.000) 4.003 1.941 ( 0.000 -2.672 0.000) 2.672 1.959 ( 0.000 4.433 0.000) 4.433 1.968 ( 0.000 4.271 0.000) 4.271 2.027 ( 0.000 2.037 0.000) 2.037 2.048 ( 0.000 -1.330 0.000) 1.330 2.086 ( 0.000 2.935 0.000) 2.935 2.106 ( 0.000 3.302 0.000) 3.302 2.119 ( 0.000 0.528 0.000) 0.528 2.168 ( 0.000 0.800 0.000) 0.800 2.211 ( 0.000 4.528 0.000) 4.528 2.249 ( 0.000 -5.094 0.000) 5.094 2.259 ( 0.000 1.535 0.000) 1.535 2.286 ( 0.000 -3.161 0.000) 3.161 2.293 ( 0.000 -0.721 0.000) 0.721 2.308 ( 0.000 -4.012 0.000) 4.012 2.321 ( 0.000 1.562 0.000) 1.562 2.358 ( 0.000 -0.952 0.000) 0.952 2.384 ( 0.000 -0.867 0.000) 0.867 2.385 ( 0.000 2.127 0.000) 2.127 2.394 ( 0.000 -1.194 0.000) 1.194 2.503 ( 0.000 8.412 0.000) 8.412 2.504 ( 0.000 -2.146 0.000) 2.146 2.532 ( 0.000 -3.522 0.000) 3.522 2.535 ( 0.000 -4.620 0.000) 4.620 2.541 ( 0.000 -0.934 0.000) 0.934 2.587 ( 0.000 0.188 0.000) 0.188 2.643 ( 0.000 -4.564 0.000) 4.564 2.685 ( 0.000 -2.416 0.000) 2.416 2.852 ( 0.000 3.605 0.000) 3.605 2.857 ( 0.000 0.910 0.000) 0.910 2.901 ( 0.000 0.963 0.000) 0.963 2.912 ( 0.000 3.049 0.000) 3.049 3.036 ( 0.000 2.194 0.000) 2.194 3.106 ( 0.000 0.778 0.000) 0.778 3.145 ( 0.000 8.780 0.000) 8.780 3.173 ( 0.000 11.502 0.000) 11.502 3.201 ( 0.000 2.512 0.000) 2.512 3.262 ( 0.000 9.068 0.000) 9.068 3.293 ( 0.000 8.514 0.000) 8.514 3.324 ( 0.000 1.772 0.000) 1.772 3.359 ( 0.000 1.175 0.000) 1.175 3.646 ( 0.000 0.788 0.000) 0.788 3.649 ( 0.000 1.325 0.000) 1.325 3.674 ( 0.000 -0.525 0.000) 0.525 3.719 ( 0.000 -1.114 0.000) 1.114 3.836 ( 0.000 3.147 0.000) 3.147 3.893 ( 0.000 6.485 0.000) 6.485 3.940 ( 0.000 7.002 0.000) 7.002 3.990 ( 0.000 6.318 0.000) 6.318 4.053 ( 0.000 4.280 0.000) 4.280 4.061 ( 0.000 5.894 0.000) 5.894 4.071 ( 0.000 5.024 0.000) 5.024 4.409 ( 0.000 -1.923 0.000) 1.923 5.122 ( 0.000 -3.550 0.000) 3.550 5.142 ( 0.000 -2.287 0.000) 2.287 5.177 ( 0.000 -0.995 0.000) 0.995 5.240 ( 0.000 -5.046 0.000) 5.046 5.246 ( 0.000 5.891 0.000) 5.891 5.257 ( 0.000 2.745 0.000) 2.745 5.272 ( 0.000 -3.234 0.000) 3.234 5.288 ( 0.000 2.033 0.000) 2.033 5.345 ( 0.000 -3.709 0.000) 3.709 5.378 ( 0.000 -1.539 0.000) 1.539 5.489 ( 0.000 -4.272 0.000) 4.272 5.542 ( 0.000 -0.693 0.000) 0.693 9.656 ( 0.000 -1.790 0.000) 1.790 9.694 ( 0.000 -2.166 0.000) 2.166 9.699 ( 0.000 -1.878 0.000) 1.878 9.726 ( 0.000 -2.182 0.000) 2.182 10.151 ( 0.000 -2.483 0.000) 2.483 10.226 ( 0.000 -3.051 0.000) 3.051 10.398 ( 0.000 -4.916 0.000) 4.916 10.687 ( 0.000 -7.300 0.000) 7.300 10.825 ( 0.000 -4.325 0.000) 4.325 10.855 ( 0.000 -4.227 0.000) 4.227 11.059 ( 0.000 -9.766 0.000) 9.766 11.134 ( 0.000 -8.837 0.000) 8.837 ======================= Grid point 7 (6/20) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -1.920 6.924 0.000) 7.185 0.661 ( -2.384 8.252 0.000) 8.590 0.730 ( 4.590 10.263 0.000) 11.243 0.845 ( -1.612 13.829 0.000) 13.923 0.894 ( 4.758 4.013 0.000) 6.224 0.940 ( 0.137 3.245 0.000) 3.248 1.037 ( -6.458 4.508 0.000) 7.876 1.073 ( -4.082 3.449 0.000) 5.344 1.119 ( 0.474 -0.370 0.000) 0.601 1.133 ( 1.491 1.612 0.000) 2.196 1.178 ( -1.295 3.224 0.000) 3.474 1.254 ( -1.446 6.266 0.000) 6.431 1.296 ( 0.957 -0.284 0.000) 0.998 1.315 ( -1.745 0.796 0.000) 1.918 1.369 ( 3.390 5.017 0.000) 6.055 1.416 ( 2.177 -0.824 0.000) 2.327 1.442 ( 7.801 17.153 0.000) 18.844 1.443 ( 3.263 1.225 0.000) 3.486 1.490 ( 5.396 1.423 0.000) 5.580 1.493 ( 2.485 3.351 0.000) 4.172 1.556 ( 3.725 1.701 0.000) 4.095 1.578 ( -2.234 -0.978 0.000) 2.438 1.630 ( -2.987 0.225 0.000) 2.996 1.635 ( -0.914 1.008 0.000) 1.361 1.695 ( -3.829 5.216 0.000) 6.471 1.721 ( -4.058 -5.246 0.000) 6.632 1.780 ( 0.848 3.700 0.000) 3.796 1.780 ( 0.012 -2.532 0.000) 2.532 1.826 ( -2.886 5.599 0.000) 6.299 1.864 ( -2.623 3.981 0.000) 4.767 1.918 ( -0.297 1.430 0.000) 1.460 1.931 ( -1.633 -1.705 0.000) 2.361 1.945 ( -0.651 3.544 0.000) 3.603 1.973 ( -0.226 2.541 0.000) 2.551 1.996 ( 1.127 1.433 0.000) 1.823 2.050 ( -0.992 0.757 0.000) 1.248 2.092 ( 1.143 -1.532 0.000) 1.911 2.124 ( -0.596 0.915 0.000) 1.092 2.143 ( 2.514 0.512 0.000) 2.565 2.212 ( 1.428 -1.710 0.000) 2.228 2.223 ( 2.910 5.261 0.000) 6.012 2.235 ( -1.170 2.248 0.000) 2.534 2.269 ( -0.960 -1.625 0.000) 1.887 2.272 ( 0.679 -0.754 0.000) 1.014 2.309 ( -1.934 -0.647 0.000) 2.039 2.315 ( 1.329 1.021 0.000) 1.676 2.331 ( 0.445 -0.021 0.000) 0.445 2.344 ( 1.129 0.247 0.000) 1.155 2.405 ( 0.452 -2.689 0.000) 2.726 2.407 ( 2.779 -2.561 0.000) 3.778 2.425 ( 4.081 -1.488 0.000) 4.344 2.471 ( -3.996 -3.285 0.000) 5.172 2.486 ( -2.303 -0.505 0.000) 2.358 2.500 ( -1.711 -1.084 0.000) 2.026 2.534 ( -0.529 -3.846 0.000) 3.882 2.543 ( -0.322 -1.000 0.000) 1.051 2.588 ( -1.451 -0.152 0.000) 1.459 2.633 ( -3.428 -0.924 0.000) 3.551 2.648 ( 4.778 2.420 0.000) 5.356 2.764 ( -4.794 4.925 0.000) 6.873 2.923 ( 1.575 2.237 0.000) 2.736 2.926 ( 1.573 0.854 0.000) 1.789 2.946 ( 2.311 -0.508 0.000) 2.366 2.986 ( -2.464 0.659 0.000) 2.551 3.132 ( 0.510 5.054 0.000) 5.080 3.146 ( -0.455 8.294 0.000) 8.307 3.159 ( -1.207 5.395 0.000) 5.528 3.167 ( -0.641 9.122 0.000) 9.145 3.275 ( 1.544 6.840 0.000) 7.012 3.306 ( -0.802 4.958 0.000) 5.023 3.349 ( 2.035 2.768 0.000) 3.436 3.367 ( 0.187 1.825 0.000) 1.835 3.656 ( 1.209 0.753 0.000) 1.424 3.671 ( 1.309 0.478 0.000) 1.394 3.678 ( -0.136 -0.243 0.000) 0.279 3.700 ( -1.517 -0.565 0.000) 1.619 3.856 ( 1.650 3.840 0.000) 4.180 3.890 ( -0.902 5.549 0.000) 5.622 3.942 ( 1.115 7.334 0.000) 7.418 3.978 ( -1.259 6.772 0.000) 6.889 4.061 ( 0.049 5.747 0.000) 5.747 4.064 ( -0.009 5.337 0.000) 5.337 4.086 ( 2.956 4.605 0.000) 5.472 4.240 ( -11.072 3.539 0.000) 11.623 5.076 ( -1.908 -2.360 0.000) 3.035 5.084 ( -2.465 -2.176 0.000) 3.288 5.197 ( 0.688 0.789 0.000) 1.047 5.215 ( -0.961 1.660 0.000) 1.919 5.266 ( 0.791 2.180 0.000) 2.319 5.274 ( 0.804 -3.061 0.000) 3.165 5.308 ( 1.050 -0.423 0.000) 1.132 5.319 ( 0.957 -1.418 0.000) 1.711 5.362 ( 2.458 -3.719 0.000) 4.458 5.368 ( -0.071 0.112 0.000) 0.133 5.416 ( -4.307 3.706 0.000) 5.682 5.448 ( -3.408 -3.715 0.000) 5.041 9.660 ( 0.389 -2.001 0.000) 2.038 9.670 ( -0.701 -2.080 0.000) 2.194 9.697 ( 0.261 -2.164 0.000) 2.180 9.711 ( -1.105 -2.092 0.000) 2.366 10.256 ( 4.832 -4.447 0.000) 6.567 10.354 ( -3.684 -4.945 0.000) 6.167 10.493 ( 16.283 -10.109 0.000) 19.165 10.701 ( -1.637 -9.717 0.000) 9.854 10.789 ( -1.448 -3.295 0.000) 3.600 10.825 ( -2.473 -3.745 0.000) 4.488 11.075 ( 1.578 -9.212 0.000) 9.346 11.116 ( -1.691 -9.145 0.000) 9.300 ======================= Grid point 9 (7/20) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 0.605 0.000) 0.605 0.857 ( 0.000 4.426 0.000) 4.426 0.862 ( 0.000 5.299 0.000) 5.299 0.871 ( 0.000 5.830 0.000) 5.830 0.966 ( 0.000 6.603 0.000) 6.603 1.048 ( 0.000 -3.097 0.000) 3.097 1.081 ( 0.000 3.621 0.000) 3.621 1.178 ( 0.000 -2.907 0.000) 2.907 1.217 ( 0.000 9.106 0.000) 9.106 1.235 ( 0.000 -1.791 0.000) 1.791 1.274 ( 0.000 5.111 0.000) 5.111 1.365 ( 0.000 5.582 0.000) 5.582 1.370 ( 0.000 5.871 0.000) 5.871 1.373 ( 0.000 2.008 0.000) 2.008 1.377 ( 0.000 4.392 0.000) 4.392 1.414 ( 0.000 0.482 0.000) 0.482 1.440 ( 0.000 2.084 0.000) 2.084 1.469 ( 0.000 9.887 0.000) 9.887 1.491 ( 0.000 4.068 0.000) 4.068 1.496 ( 0.000 3.208 0.000) 3.208 1.549 ( 0.000 -1.792 0.000) 1.792 1.645 ( 0.000 -0.751 0.000) 0.751 1.660 ( 0.000 -2.243 0.000) 2.243 1.720 ( 0.000 -3.790 0.000) 3.790 1.762 ( 0.000 2.446 0.000) 2.446 1.770 ( 0.000 0.476 0.000) 0.476 1.790 ( 0.000 7.416 0.000) 7.416 1.835 ( 0.000 1.373 0.000) 1.373 1.847 ( 0.000 6.708 0.000) 6.708 1.922 ( 0.000 -3.834 0.000) 3.834 1.971 ( 0.000 4.898 0.000) 4.898 1.980 ( 0.000 -2.412 0.000) 2.412 1.981 ( 0.000 -0.807 0.000) 0.807 2.024 ( 0.000 -1.971 0.000) 1.971 2.034 ( 0.000 1.576 0.000) 1.576 2.046 ( 0.000 1.352 0.000) 1.352 2.096 ( 0.000 -3.238 0.000) 3.238 2.117 ( 0.000 0.942 0.000) 0.942 2.126 ( 0.000 5.280 0.000) 5.280 2.134 ( 0.000 -0.718 0.000) 0.718 2.227 ( 0.000 0.035 0.000) 0.035 2.229 ( 0.000 -2.314 0.000) 2.314 2.234 ( 0.000 -1.556 0.000) 1.556 2.237 ( 0.000 -5.147 0.000) 5.147 2.265 ( 0.000 -1.122 0.000) 1.122 2.292 ( 0.000 -1.313 0.000) 1.313 2.335 ( 0.000 -2.300 0.000) 2.300 2.348 ( 0.000 -3.943 0.000) 3.943 2.378 ( 0.000 1.446 0.000) 1.446 2.397 ( 0.000 -7.218 0.000) 7.218 2.419 ( 0.000 8.349 0.000) 8.349 2.446 ( 0.000 -1.230 0.000) 1.230 2.464 ( 0.000 -2.590 0.000) 2.590 2.487 ( 0.000 3.631 0.000) 3.631 2.512 ( 0.000 -1.361 0.000) 1.361 2.518 ( 0.000 -3.806 0.000) 3.806 2.631 ( 0.000 6.390 0.000) 6.390 2.660 ( 0.000 -0.023 0.000) 0.023 2.786 ( 0.000 13.264 0.000) 13.264 2.871 ( 0.000 -0.084 0.000) 0.084 2.917 ( 0.000 2.217 0.000) 2.217 2.938 ( 0.000 1.380 0.000) 1.380 2.955 ( 0.000 0.006 0.000) 0.006 3.083 ( 0.000 2.187 0.000) 2.187 3.138 ( 0.000 3.074 0.000) 3.074 3.254 ( 0.000 2.644 0.000) 2.644 3.331 ( 0.000 8.780 0.000) 8.780 3.346 ( 0.000 1.031 0.000) 1.031 3.350 ( 0.000 0.555 0.000) 0.555 3.422 ( 0.000 7.701 0.000) 7.701 3.438 ( 0.000 6.984 0.000) 6.984 3.451 ( 0.000 6.182 0.000) 6.182 3.666 ( 0.000 -0.223 0.000) 0.223 3.667 ( 0.000 1.143 0.000) 1.143 3.679 ( 0.000 1.169 0.000) 1.169 3.696 ( 0.000 -1.026 0.000) 1.026 3.921 ( 0.000 5.560 0.000) 5.560 4.007 ( 0.000 3.754 0.000) 3.754 4.042 ( 0.000 2.704 0.000) 2.704 4.128 ( 0.000 6.504 0.000) 6.504 4.146 ( 0.000 4.934 0.000) 4.934 4.179 ( 0.000 5.108 0.000) 5.108 4.181 ( 0.000 5.119 0.000) 5.119 4.342 ( 0.000 -4.615 0.000) 4.615 5.051 ( 0.000 -2.929 0.000) 2.929 5.070 ( 0.000 -3.573 0.000) 3.573 5.105 ( 0.000 -4.249 0.000) 4.249 5.131 ( 0.000 -5.116 0.000) 5.116 5.207 ( 0.000 -2.765 0.000) 2.765 5.262 ( 0.000 -3.884 0.000) 3.884 5.267 ( 0.000 -1.659 0.000) 1.659 5.339 ( 0.000 -1.034 0.000) 1.034 5.370 ( 0.000 5.469 0.000) 5.469 5.418 ( 0.000 4.369 0.000) 4.369 5.433 ( 0.000 1.232 0.000) 1.232 5.529 ( 0.000 -0.626 0.000) 0.626 9.623 ( 0.000 -1.244 0.000) 1.244 9.650 ( 0.000 -1.955 0.000) 1.955 9.661 ( 0.000 -1.580 0.000) 1.580 9.680 ( 0.000 -2.064 0.000) 2.064 10.104 ( 0.000 -1.888 0.000) 1.888 10.159 ( 0.000 -3.201 0.000) 3.201 10.305 ( 0.000 -3.487 0.000) 3.487 10.516 ( 0.000 -8.713 0.000) 8.713 10.743 ( 0.000 -3.168 0.000) 3.168 10.776 ( 0.000 -2.953 0.000) 2.953 10.868 ( 0.000 -7.941 0.000) 7.941 10.950 ( 0.000 -8.379 0.000) 8.379 ======================= Grid point 10 (8/20) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -0.164 5.872 0.000) 5.875 0.813 ( -2.663 6.090 0.000) 6.646 0.917 ( 4.585 5.804 0.000) 7.396 0.962 ( 6.606 3.489 0.000) 7.470 1.012 ( -0.157 3.670 0.000) 3.674 1.034 ( 0.168 0.484 0.000) 0.512 1.113 ( -0.652 -1.212 0.000) 1.377 1.125 ( -4.140 4.204 0.000) 5.900 1.200 ( -4.938 11.362 0.000) 12.388 1.203 ( 0.689 5.360 0.000) 5.404 1.216 ( -0.095 0.785 0.000) 0.790 1.311 ( -4.054 -0.822 0.000) 4.136 1.314 ( 3.247 1.920 0.000) 3.772 1.394 ( -1.520 4.614 0.000) 4.857 1.410 ( 1.144 0.971 0.000) 1.501 1.448 ( -1.589 3.884 0.000) 4.196 1.486 ( 2.971 -2.321 0.000) 3.770 1.510 ( 4.748 6.068 0.000) 7.705 1.533 ( -0.749 -1.756 0.000) 1.909 1.543 ( 4.006 1.690 0.000) 4.348 1.558 ( 0.758 3.492 0.000) 3.573 1.608 ( 0.469 2.642 0.000) 2.683 1.626 ( -3.168 -2.176 0.000) 3.843 1.684 ( -4.632 3.531 0.000) 5.824 1.728 ( 1.825 -1.813 0.000) 2.572 1.758 ( -1.963 0.489 0.000) 2.023 1.843 ( 1.868 0.302 0.000) 1.892 1.862 ( -0.651 -0.116 0.000) 0.661 1.877 ( 4.340 9.045 0.000) 10.032 1.914 ( 0.248 -1.208 0.000) 1.233 1.916 ( -0.961 -1.159 0.000) 1.506 1.961 ( -2.774 -2.586 0.000) 3.793 1.969 ( -3.250 -0.395 0.000) 3.274 1.975 ( -2.132 6.125 0.000) 6.486 2.038 ( 0.638 1.044 0.000) 1.223 2.049 ( 0.072 0.196 0.000) 0.209 2.119 ( 0.831 3.757 0.000) 3.847 2.126 ( -0.870 1.073 0.000) 1.381 2.157 ( 3.787 -3.714 0.000) 5.305 2.192 ( 3.763 2.613 0.000) 4.581 2.207 ( -0.458 -1.855 0.000) 1.910 2.225 ( 1.908 -2.033 0.000) 2.788 2.260 ( 0.500 -1.226 0.000) 1.324 2.281 ( 0.048 -4.141 0.000) 4.141 2.299 ( 2.322 -2.436 0.000) 3.365 2.303 ( 3.044 0.517 0.000) 3.088 2.326 ( -1.472 -2.391 0.000) 2.808 2.329 ( -1.540 -5.149 0.000) 5.374 2.352 ( -1.668 -5.779 0.000) 6.015 2.406 ( 2.178 1.660 0.000) 2.739 2.428 ( -4.445 6.810 0.000) 8.133 2.443 ( 1.668 5.349 0.000) 5.603 2.460 ( -2.807 -1.292 0.000) 3.090 2.470 ( -0.291 1.246 0.000) 1.280 2.476 ( 1.035 -1.784 0.000) 2.062 2.512 ( -1.723 -2.100 0.000) 2.716 2.593 ( -1.015 4.098 0.000) 4.221 2.624 ( -2.589 0.628 0.000) 2.665 2.828 ( 2.998 10.000 0.000) 10.440 2.879 ( -1.219 4.900 0.000) 5.049 2.934 ( 2.938 -0.851 0.000) 3.059 2.948 ( 0.638 0.534 0.000) 0.832 2.960 ( -0.253 0.564 0.000) 0.618 3.006 ( -3.725 1.455 0.000) 3.999 3.203 ( 2.428 3.115 0.000) 3.949 3.235 ( -1.185 3.190 0.000) 3.403 3.332 ( -0.074 6.019 0.000) 6.019 3.336 ( -0.592 1.453 0.000) 1.569 3.349 ( 0.481 2.841 0.000) 2.881 3.379 ( -2.181 6.966 0.000) 7.299 3.465 ( 1.054 6.217 0.000) 6.306 3.469 ( 0.803 5.936 0.000) 5.990 3.676 ( 0.590 0.192 0.000) 0.620 3.677 ( 0.680 1.109 0.000) 1.301 3.682 ( 0.219 0.557 0.000) 0.599 3.693 ( -0.429 -0.097 0.000) 0.439 3.941 ( 1.704 4.660 0.000) 4.961 3.984 ( -1.915 3.439 0.000) 3.936 4.071 ( 2.770 4.180 0.000) 5.015 4.120 ( -0.970 6.506 0.000) 6.578 4.161 ( 1.545 3.483 0.000) 3.810 4.180 ( 0.047 5.225 0.000) 5.225 4.180 ( -0.061 5.135 0.000) 5.135 4.252 ( -6.480 -1.817 0.000) 6.730 5.026 ( -1.171 -2.122 0.000) 2.424 5.032 ( -1.725 -2.381 0.000) 2.940 5.129 ( 1.049 -5.107 0.000) 5.214 5.141 ( 0.134 -5.482 0.000) 5.483 5.216 ( 0.993 -2.513 0.000) 2.702 5.248 ( -1.571 -2.109 0.000) 2.630 5.279 ( 1.793 -3.957 0.000) 4.344 5.324 ( -1.620 -2.993 0.000) 3.403 5.384 ( 1.007 5.029 0.000) 5.128 5.405 ( -0.916 3.926 0.000) 4.031 5.445 ( 1.072 3.480 0.000) 3.641 5.484 ( -2.628 2.294 0.000) 3.488 9.625 ( 0.200 -1.307 0.000) 1.322 9.636 ( -1.032 -1.214 0.000) 1.593 9.653 ( 0.319 -1.959 0.000) 1.985 9.667 ( -0.945 -1.999 0.000) 2.211 10.174 ( 4.172 -3.100 0.000) 5.198 10.262 ( -3.495 -3.402 0.000) 4.877 10.311 ( 10.941 -7.516 0.000) 13.274 10.488 ( -4.169 -10.110 0.000) 10.936 10.732 ( 0.120 -2.065 0.000) 2.068 10.757 ( -1.528 -2.411 0.000) 2.855 10.895 ( 1.892 -7.725 0.000) 7.954 10.934 ( -1.432 -8.076 0.000) 8.202 ======================= Grid point 12 (9/20) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 2.118 0.000) 2.118 0.875 ( 0.000 -1.130 0.000) 1.130 0.926 ( 0.000 2.802 0.000) 2.802 0.984 ( 0.000 -2.970 0.000) 2.970 1.001 ( 0.000 4.600 0.000) 4.600 1.081 ( 0.000 -3.351 0.000) 3.351 1.097 ( 0.000 6.106 0.000) 6.106 1.177 ( 0.000 2.261 0.000) 2.261 1.209 ( 0.000 -0.995 0.000) 0.995 1.217 ( 0.000 -5.144 0.000) 5.144 1.373 ( 0.000 4.786 0.000) 4.786 1.382 ( 0.000 0.018 0.000) 0.018 1.388 ( 0.000 -0.294 0.000) 0.294 1.433 ( 0.000 -0.214 0.000) 0.214 1.518 ( 0.000 0.361 0.000) 0.361 1.519 ( 0.000 -0.646 0.000) 0.646 1.540 ( 0.000 7.460 0.000) 7.460 1.574 ( 0.000 10.758 0.000) 10.758 1.584 ( 0.000 6.399 0.000) 6.399 1.619 ( 0.000 1.697 0.000) 1.697 1.622 ( 0.000 7.877 0.000) 7.877 1.652 ( 0.000 -1.811 0.000) 1.811 1.659 ( 0.000 2.405 0.000) 2.405 1.676 ( 0.000 2.327 0.000) 2.327 1.739 ( 0.000 -2.722 0.000) 2.722 1.757 ( 0.000 -6.916 0.000) 6.916 1.788 ( 0.000 -2.870 0.000) 2.870 1.799 ( 0.000 -2.620 0.000) 2.620 1.835 ( 0.000 0.467 0.000) 0.467 1.870 ( 0.000 -0.462 0.000) 0.462 1.911 ( 0.000 -7.199 0.000) 7.199 1.974 ( 0.000 -0.885 0.000) 0.885 2.023 ( 0.000 3.538 0.000) 3.538 2.060 ( 0.000 2.181 0.000) 2.181 2.065 ( 0.000 -5.296 0.000) 5.296 2.068 ( 0.000 1.538 0.000) 1.538 2.101 ( 0.000 1.140 0.000) 1.140 2.105 ( 0.000 2.934 0.000) 2.934 2.128 ( 0.000 0.530 0.000) 0.530 2.145 ( 0.000 1.863 0.000) 1.863 2.182 ( 0.000 -5.353 0.000) 5.353 2.207 ( 0.000 -2.521 0.000) 2.521 2.209 ( 0.000 -0.165 0.000) 0.165 2.219 ( 0.000 -0.764 0.000) 0.764 2.223 ( 0.000 -2.039 0.000) 2.039 2.246 ( 0.000 -4.407 0.000) 4.407 2.251 ( 0.000 -2.602 0.000) 2.602 2.266 ( 0.000 -1.864 0.000) 1.864 2.386 ( 0.000 4.004 0.000) 4.004 2.424 ( 0.000 -1.270 0.000) 1.270 2.453 ( 0.000 -0.686 0.000) 0.686 2.464 ( 0.000 -1.788 0.000) 1.788 2.475 ( 0.000 1.457 0.000) 1.457 2.480 ( 0.000 10.125 0.000) 10.125 2.509 ( 0.000 -1.033 0.000) 1.033 2.556 ( 0.000 3.603 0.000) 3.603 2.672 ( 0.000 1.445 0.000) 1.445 2.797 ( 0.000 -7.882 0.000) 7.882 2.812 ( 0.000 7.982 0.000) 7.982 2.922 ( 0.000 -2.755 0.000) 2.755 2.940 ( 0.000 -0.101 0.000) 0.101 2.941 ( 0.000 0.284 0.000) 0.284 3.024 ( 0.000 8.165 0.000) 8.165 3.109 ( 0.000 -0.465 0.000) 0.465 3.229 ( 0.000 4.863 0.000) 4.863 3.307 ( 0.000 2.332 0.000) 2.332 3.314 ( 0.000 -3.096 0.000) 3.096 3.344 ( 0.000 -1.078 0.000) 1.078 3.483 ( 0.000 5.208 0.000) 5.208 3.528 ( 0.000 0.934 0.000) 0.934 3.534 ( 0.000 2.319 0.000) 2.319 3.538 ( 0.000 2.295 0.000) 2.295 3.669 ( 0.000 0.538 0.000) 0.538 3.680 ( 0.000 -0.522 0.000) 0.522 3.687 ( 0.000 0.615 0.000) 0.615 3.692 ( 0.000 0.145 0.000) 0.145 4.051 ( 0.000 1.185 0.000) 1.185 4.063 ( 0.000 7.713 0.000) 7.713 4.066 ( 0.000 -0.054 0.000) 0.054 4.218 ( 0.000 -6.174 0.000) 6.174 4.237 ( 0.000 2.475 0.000) 2.475 4.240 ( 0.000 3.197 0.000) 3.197 4.254 ( 0.000 1.560 0.000) 1.560 4.256 ( 0.000 1.732 0.000) 1.732 5.015 ( 0.000 -0.330 0.000) 0.330 5.018 ( 0.000 -1.082 0.000) 1.082 5.032 ( 0.000 -2.386 0.000) 2.386 5.043 ( 0.000 -3.035 0.000) 3.035 5.171 ( 0.000 -0.419 0.000) 0.419 5.193 ( 0.000 -2.447 0.000) 2.447 5.245 ( 0.000 0.065 0.000) 0.065 5.277 ( 0.000 -2.935 0.000) 2.935 5.463 ( 0.000 3.374 0.000) 3.374 5.487 ( 0.000 1.988 0.000) 1.988 5.490 ( 0.000 1.866 0.000) 1.866 5.510 ( 0.000 -1.389 0.000) 1.389 9.608 ( 0.000 -0.140 0.000) 0.140 9.618 ( 0.000 -1.065 0.000) 1.065 9.639 ( 0.000 -0.395 0.000) 0.395 9.647 ( 0.000 -1.068 0.000) 1.068 10.082 ( 0.000 -0.053 0.000) 0.053 10.103 ( 0.000 -2.028 0.000) 2.028 10.276 ( 0.000 1.059 0.000) 1.059 10.354 ( 0.000 -6.302 0.000) 6.302 10.707 ( 0.000 -0.131 0.000) 0.131 10.745 ( 0.000 -3.900 0.000) 3.900 10.749 ( 0.000 0.615 0.000) 0.615 10.808 ( 0.000 -5.046 0.000) 5.046 ======================= Grid point 13 (10/20) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 2.238 4.106 0.000) 4.676 0.911 ( -0.932 3.748 0.000) 3.862 0.941 ( 4.031 -1.180 0.000) 4.201 0.980 ( -0.316 -3.070 0.000) 3.086 1.052 ( 5.393 2.737 0.000) 6.047 1.089 ( 2.014 -1.310 0.000) 2.402 1.118 ( 0.799 4.893 0.000) 4.958 1.185 ( -4.288 -0.180 0.000) 4.292 1.205 ( 2.387 1.013 0.000) 2.593 1.240 ( 2.450 -1.631 0.000) 2.943 1.290 ( -4.421 1.210 0.000) 4.584 1.346 ( -7.985 -2.248 0.000) 8.295 1.379 ( 1.375 3.011 0.000) 3.311 1.433 ( 2.736 -2.349 0.000) 3.606 1.443 ( -4.054 3.915 0.000) 5.636 1.494 ( -2.357 -1.728 0.000) 2.923 1.530 ( 0.146 8.805 0.000) 8.806 1.555 ( -1.319 6.501 0.000) 6.633 1.596 ( 0.391 2.767 0.000) 2.794 1.612 ( -1.729 0.792 0.000) 1.902 1.661 ( 2.089 2.567 0.000) 3.310 1.661 ( 2.522 6.279 0.000) 6.767 1.683 ( 1.189 3.544 0.000) 3.738 1.710 ( 3.315 -0.277 0.000) 3.327 1.722 ( -2.485 -2.691 0.000) 3.663 1.744 ( 0.432 -1.123 0.000) 1.203 1.784 ( -1.624 -3.464 0.000) 3.826 1.790 ( -1.845 -6.410 0.000) 6.670 1.850 ( 0.803 -1.487 0.000) 1.690 1.862 ( -0.111 3.553 0.000) 3.554 1.920 ( 1.523 -3.228 0.000) 3.570 1.963 ( -1.522 -1.410 0.000) 2.074 2.042 ( 2.146 4.012 0.000) 4.550 2.070 ( 0.679 2.349 0.000) 2.446 2.080 ( -0.054 0.799 0.000) 0.801 2.083 ( -1.280 3.592 0.000) 3.813 2.089 ( 1.255 -0.392 0.000) 1.315 2.105 ( 0.158 -2.289 0.000) 2.295 2.137 ( 0.805 -1.341 0.000) 1.564 2.144 ( 1.350 -3.379 0.000) 3.639 2.160 ( -1.270 -3.598 0.000) 3.816 2.192 ( -2.110 -2.984 0.000) 3.655 2.198 ( -1.264 -4.295 0.000) 4.477 2.209 ( -2.402 -4.081 0.000) 4.736 2.213 ( 0.775 0.177 0.000) 0.795 2.237 ( -0.917 0.468 0.000) 1.029 2.260 ( 2.095 -2.530 0.000) 3.285 2.286 ( 0.242 -2.600 0.000) 2.611 2.402 ( 1.787 2.925 0.000) 3.428 2.437 ( 1.455 -1.138 0.000) 1.847 2.442 ( -1.304 0.390 0.000) 1.361 2.463 ( -0.430 -1.576 0.000) 1.634 2.498 ( 2.281 2.026 0.000) 3.051 2.522 ( 0.698 0.132 0.000) 0.710 2.523 ( 1.589 6.087 0.000) 6.291 2.543 ( -1.243 2.868 0.000) 3.126 2.677 ( 2.393 6.359 0.000) 6.795 2.773 ( -3.948 9.953 0.000) 10.707 2.857 ( 4.324 -7.390 0.000) 8.562 2.917 ( -0.969 -3.765 0.000) 3.888 2.947 ( 1.751 1.623 0.000) 2.387 2.960 ( 0.878 -0.060 0.000) 0.880 2.987 ( -2.324 4.810 0.000) 5.342 3.036 ( -5.067 0.222 0.000) 5.072 3.267 ( 1.883 2.941 0.000) 3.492 3.296 ( -0.949 2.666 0.000) 2.830 3.317 ( 0.616 -1.822 0.000) 1.923 3.335 ( -0.754 -1.029 0.000) 1.275 3.485 ( 0.251 5.098 0.000) 5.104 3.502 ( -1.516 3.870 0.000) 4.156 3.537 ( 0.374 0.303 0.000) 0.482 3.539 ( -0.008 0.571 0.000) 0.571 3.688 ( 0.883 0.744 0.000) 1.155 3.693 ( 0.147 0.554 0.000) 0.573 3.695 ( 0.689 0.102 0.000) 0.697 3.695 ( 0.511 0.470 0.000) 0.695 4.044 ( -0.218 2.647 0.000) 2.656 4.051 ( -0.776 5.808 0.000) 5.859 4.090 ( 2.294 -1.420 0.000) 2.698 4.165 ( -4.010 -4.473 0.000) 6.007 4.239 ( 0.144 2.842 0.000) 2.845 4.241 ( 0.022 3.096 0.000) 3.096 4.255 ( 0.094 1.575 0.000) 1.578 4.257 ( 0.010 1.724 0.000) 1.724 5.003 ( -0.707 -0.095 0.000) 0.713 5.003 ( -0.665 0.246 0.000) 0.709 5.036 ( 0.224 -3.311 0.000) 3.318 5.043 ( -0.247 -3.575 0.000) 3.584 5.184 ( 1.295 -0.280 0.000) 1.324 5.208 ( 1.567 -2.566 0.000) 3.006 5.222 ( -1.829 -0.026 0.000) 1.830 5.253 ( -2.018 -2.862 0.000) 3.502 5.471 ( 0.611 3.058 0.000) 3.119 5.482 ( -0.313 2.571 0.000) 2.590 5.498 ( 0.408 1.073 0.000) 1.148 5.506 ( -0.321 -0.242 0.000) 0.402 9.610 ( 0.224 -0.109 0.000) 0.249 9.620 ( 0.295 -1.106 0.000) 1.145 9.622 ( -0.969 -0.073 0.000) 0.972 9.633 ( -0.873 -1.150 0.000) 1.444 10.142 ( 4.307 0.223 0.000) 4.312 10.188 ( 6.419 -4.214 0.000) 7.679 10.233 ( -3.556 1.020 0.000) 3.700 10.311 ( -4.078 -6.445 0.000) 7.627 10.715 ( 0.915 0.710 0.000) 1.157 10.738 ( -0.936 0.820 0.000) 1.244 10.768 ( 1.569 -4.417 0.000) 4.687 10.797 ( -0.977 -4.857 0.000) 4.954 ======================= Grid point 27 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 0.000 0.000 13.725) 13.725 0.359 ( 0.000 0.000 14.793) 14.793 0.573 ( 0.000 0.000 -5.432) 5.432 0.631 ( 0.000 0.000 -8.438) 8.438 0.753 ( 0.000 0.000 25.762) 25.762 0.892 ( 0.000 0.000 2.899) 2.899 1.009 ( 0.000 0.000 -1.457) 1.457 1.015 ( 0.000 0.000 2.162) 2.162 1.031 ( 0.000 0.000 5.119) 5.119 1.031 ( 0.000 0.000 16.546) 16.546 1.113 ( 0.000 0.000 -6.894) 6.894 1.199 ( 0.000 0.000 5.113) 5.113 1.238 ( 0.000 0.000 -1.891) 1.891 1.256 ( 0.000 0.000 2.792) 2.792 1.261 ( 0.000 0.000 -0.217) 0.217 1.280 ( 0.000 0.000 -4.175) 4.175 1.319 ( 0.000 0.000 -2.595) 2.595 1.322 ( 0.000 0.000 0.579) 0.579 1.406 ( 0.000 0.000 -5.166) 5.166 1.430 ( 0.000 0.000 -13.012) 13.012 1.487 ( 0.000 0.000 1.226) 1.226 1.527 ( 0.000 0.000 1.042) 1.042 1.575 ( 0.000 0.000 -3.724) 3.724 1.625 ( 0.000 0.000 6.439) 6.439 1.631 ( 0.000 0.000 -8.454) 8.454 1.699 ( 0.000 0.000 2.193) 2.193 1.705 ( 0.000 0.000 1.671) 1.671 1.769 ( 0.000 0.000 -1.009) 1.009 1.787 ( 0.000 0.000 -6.068) 6.068 1.787 ( 0.000 0.000 -2.400) 2.400 1.857 ( 0.000 0.000 1.896) 1.896 1.877 ( 0.000 0.000 1.491) 1.491 1.920 ( 0.000 0.000 -2.170) 2.170 1.931 ( 0.000 0.000 6.651) 6.651 1.935 ( 0.000 0.000 -1.934) 1.934 1.985 ( 0.000 0.000 0.389) 0.389 2.017 ( 0.000 0.000 -2.228) 2.228 2.052 ( 0.000 0.000 -0.551) 0.551 2.075 ( 0.000 0.000 -7.908) 7.908 2.116 ( 0.000 0.000 -4.482) 4.482 2.164 ( 0.000 0.000 3.255) 3.255 2.210 ( 0.000 0.000 0.095) 0.095 2.240 ( 0.000 0.000 -3.110) 3.110 2.245 ( 0.000 0.000 -2.530) 2.530 2.332 ( 0.000 0.000 0.889) 0.889 2.332 ( 0.000 0.000 0.127) 0.127 2.347 ( 0.000 0.000 3.584) 3.584 2.389 ( 0.000 0.000 1.348) 1.348 2.396 ( 0.000 0.000 2.407) 2.407 2.429 ( 0.000 0.000 -3.381) 3.381 2.514 ( 0.000 0.000 -0.606) 0.606 2.516 ( 0.000 0.000 -1.238) 1.238 2.525 ( 0.000 0.000 3.397) 3.397 2.530 ( 0.000 0.000 0.678) 0.678 2.531 ( 0.000 0.000 0.439) 0.439 2.567 ( 0.000 0.000 -0.412) 0.412 2.638 ( 0.000 0.000 1.649) 1.649 2.697 ( 0.000 0.000 -3.637) 3.637 2.785 ( 0.000 0.000 0.581) 0.581 2.830 ( 0.000 0.000 -2.909) 2.909 2.865 ( 0.000 0.000 4.183) 4.183 2.866 ( 0.000 0.000 0.540) 0.540 2.880 ( 0.000 0.000 -0.572) 0.572 2.886 ( 0.000 0.000 1.297) 1.297 2.917 ( 0.000 0.000 -1.181) 1.181 2.962 ( 0.000 0.000 3.147) 3.147 2.989 ( 0.000 0.000 -4.311) 4.311 3.054 ( 0.000 0.000 -2.548) 2.548 3.093 ( 0.000 0.000 7.313) 7.313 3.235 ( 0.000 0.000 -4.443) 4.443 3.361 ( 0.000 0.000 10.004) 10.004 3.549 ( 0.000 0.000 -6.117) 6.117 3.659 ( 0.000 0.000 1.979) 1.979 3.680 ( 0.000 0.000 1.359) 1.359 3.689 ( 0.000 0.000 0.472) 0.472 3.700 ( 0.000 0.000 -0.463) 0.463 3.708 ( 0.000 0.000 0.587) 0.587 3.716 ( 0.000 0.000 -0.737) 0.737 3.722 ( 0.000 0.000 -0.581) 0.581 3.739 ( 0.000 0.000 -1.362) 1.362 3.927 ( 0.000 0.000 0.090) 0.090 3.930 ( 0.000 0.000 -0.083) 0.083 3.932 ( 0.000 0.000 0.024) 0.024 3.932 ( 0.000 0.000 0.024) 0.024 5.084 ( 0.000 0.000 0.261) 0.261 5.090 ( 0.000 0.000 -0.254) 0.254 5.092 ( 0.000 0.000 0.189) 0.189 5.097 ( 0.000 0.000 -0.216) 0.216 5.193 ( 0.000 0.000 -0.358) 0.358 5.226 ( 0.000 0.000 -3.227) 3.227 5.360 ( 0.000 0.000 1.075) 1.075 5.368 ( 0.000 0.000 0.247) 0.247 5.405 ( 0.000 0.000 2.235) 2.235 5.432 ( 0.000 0.000 -0.359) 0.359 5.543 ( 0.000 0.000 1.565) 1.565 5.579 ( 0.000 0.000 -1.369) 1.369 9.740 ( 0.000 0.000 -0.003) 0.003 9.744 ( 0.000 0.000 -0.312) 0.312 9.762 ( 0.000 0.000 0.834) 0.834 9.776 ( 0.000 0.000 -0.366) 0.366 10.224 ( 0.000 0.000 0.931) 0.931 10.260 ( 0.000 0.000 -2.195) 2.195 10.622 ( 0.000 0.000 7.302) 7.302 10.784 ( 0.000 0.000 -5.727) 5.727 11.012 ( 0.000 0.000 4.079) 4.079 11.146 ( 0.000 0.000 -7.685) 7.685 11.450 ( 0.000 0.000 2.669) 2.669 11.471 ( 0.000 0.000 0.232) 0.232 ======================= Grid point 28 (12/20) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 11.673 0.000 9.257) 14.898 0.535 ( 11.933 0.000 6.746) 13.708 0.636 ( 4.802 0.000 -0.189) 4.806 0.691 ( 2.407 0.000 -4.010) 4.677 0.788 ( 0.402 0.000 6.196) 6.209 0.812 ( -5.181 0.000 0.611) 5.217 0.857 ( -8.083 0.000 1.512) 8.223 0.939 ( -9.152 0.000 -4.019) 9.996 0.946 ( 4.091 0.000 15.661) 16.187 1.014 ( 0.094 0.000 13.428) 13.429 1.092 ( -7.821 0.000 1.082) 7.896 1.187 ( -8.329 0.000 1.733) 8.507 1.268 ( 6.411 0.000 2.930) 7.049 1.291 ( 2.133 0.000 -0.813) 2.283 1.292 ( 1.425 0.000 0.952) 1.713 1.314 ( -0.549 0.000 0.362) 0.658 1.327 ( -1.124 0.000 -5.140) 5.261 1.346 ( 6.060 0.000 -0.945) 6.133 1.398 ( 0.091 0.000 -2.174) 2.176 1.423 ( -0.688 0.000 -5.770) 5.811 1.519 ( 1.657 0.000 0.251) 1.676 1.521 ( 2.214 0.000 0.096) 2.216 1.602 ( -2.545 0.000 -1.694) 3.057 1.632 ( 3.140 0.000 -3.982) 5.071 1.661 ( -6.439 0.000 -2.670) 6.970 1.667 ( -0.349 0.000 -6.397) 6.407 1.685 ( 6.111 0.000 7.465) 9.648 1.733 ( 2.234 0.000 -1.933) 2.954 1.759 ( -0.475 0.000 -2.498) 2.543 1.817 ( -0.350 0.000 -0.703) 0.785 1.873 ( -2.692 0.000 0.994) 2.869 1.880 ( -1.370 0.000 -0.100) 1.373 1.887 ( -2.505 0.000 -1.255) 2.802 1.938 ( -3.745 0.000 -1.653) 4.094 1.944 ( 4.280 0.000 -3.623) 5.608 1.990 ( 0.746 0.000 -5.227) 5.280 2.039 ( 0.477 0.000 1.321) 1.404 2.076 ( 2.011 0.000 2.559) 3.255 2.078 ( -2.407 0.000 -0.464) 2.451 2.151 ( 0.496 0.000 -0.853) 0.987 2.156 ( 3.695 0.000 0.019) 3.696 2.194 ( 1.754 0.000 -0.643) 1.869 2.226 ( -1.200 0.000 -2.634) 2.894 2.246 ( -0.200 0.000 -4.931) 4.935 2.308 ( -0.416 0.000 1.570) 1.624 2.329 ( -0.674 0.000 -0.700) 0.972 2.398 ( 3.677 0.000 2.870) 4.664 2.399 ( 1.132 0.000 3.151) 3.349 2.452 ( 0.282 0.000 -1.231) 1.263 2.465 ( -0.581 0.000 -1.548) 1.653 2.477 ( 0.119 0.000 2.705) 2.708 2.504 ( -0.656 0.000 0.592) 0.883 2.516 ( -0.651 0.000 2.712) 2.789 2.524 ( 1.172 0.000 -1.532) 1.929 2.525 ( -1.154 0.000 -0.761) 1.383 2.558 ( -0.897 0.000 -1.359) 1.629 2.624 ( -0.736 0.000 0.930) 1.186 2.662 ( -5.855 0.000 2.470) 6.354 2.690 ( 1.076 0.000 -5.161) 5.272 2.774 ( -5.626 0.000 -5.185) 7.651 2.832 ( 1.444 0.000 -1.017) 1.766 2.858 ( -0.641 0.000 -2.420) 2.504 2.871 ( 0.384 0.000 0.716) 0.812 2.880 ( -0.326 0.000 0.829) 0.891 2.891 ( 0.708 0.000 -0.446) 0.836 2.908 ( -0.696 0.000 -1.013) 1.229 3.114 ( 2.944 0.000 4.238) 5.160 3.130 ( 2.735 0.000 4.641) 5.387 3.210 ( 4.869 0.000 1.067) 4.984 3.277 ( 0.666 0.000 1.918) 2.030 3.340 ( 0.469 0.000 2.583) 2.625 3.446 ( -7.435 0.000 -1.851) 7.661 3.677 ( 0.643 0.000 1.629) 1.751 3.680 ( 1.471 0.000 0.949) 1.751 3.691 ( 0.178 0.000 0.397) 0.436 3.696 ( -0.274 0.000 0.113) 0.296 3.697 ( -0.915 0.000 0.077) 0.918 3.713 ( 0.330 0.000 -0.046) 0.333 3.715 ( -1.694 0.000 -0.890) 1.913 3.719 ( -0.241 0.000 -0.446) 0.507 3.924 ( -0.108 0.000 0.028) 0.111 3.925 ( -0.174 0.000 -0.032) 0.177 3.935 ( 0.143 0.000 0.050) 0.151 3.936 ( 0.102 0.000 0.006) 0.103 5.085 ( 0.097 0.000 0.207) 0.229 5.088 ( -0.166 0.000 0.030) 0.169 5.094 ( 0.137 0.000 -0.064) 0.151 5.097 ( -0.071 0.000 -0.194) 0.207 5.174 ( -0.655 0.000 -1.184) 1.353 5.186 ( -1.841 0.000 -1.870) 2.624 5.388 ( 2.507 0.000 1.516) 2.930 5.422 ( 3.268 0.000 -1.121) 3.455 5.444 ( 1.230 0.000 0.973) 1.568 5.445 ( -0.029 0.000 1.023) 1.023 5.488 ( -1.605 0.000 2.450) 2.929 5.533 ( -3.696 0.000 -1.411) 3.956 9.726 ( -0.335 0.000 0.631) 0.714 9.736 ( -0.901 0.000 -0.270) 0.941 9.754 ( 0.285 0.000 0.069) 0.293 9.760 ( -0.548 0.000 -0.373) 0.662 10.372 ( 7.934 0.000 1.149) 8.017 10.454 ( 5.383 0.000 -5.497) 7.693 10.639 ( 5.307 0.000 2.645) 5.929 10.781 ( -2.831 0.000 -7.490) 8.007 10.999 ( 0.240 0.000 3.914) 3.921 11.067 ( -5.303 0.000 -1.231) 5.444 11.385 ( -1.407 0.000 3.285) 3.574 11.421 ( -3.566 0.000 -0.015) 3.566 ======================= Grid point 30 (13/20) ======================= q-point: ( 0.00 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 11.759 7.621) 14.012 0.585 ( 0.000 13.656 10.890) 17.467 0.622 ( 0.000 4.674 -3.703) 5.963 0.758 ( 0.000 9.041 -4.669) 10.176 0.855 ( 0.000 9.143 12.921) 15.829 0.918 ( 0.000 3.245 2.950) 4.386 0.966 ( 0.000 -1.410 13.341) 13.416 1.010 ( 0.000 -1.252 3.434) 3.655 1.046 ( 0.000 3.658 0.354) 3.675 1.083 ( 0.000 4.267 -2.755) 5.079 1.088 ( 0.000 -1.899 -5.545) 5.861 1.227 ( 0.000 1.450 -0.573) 1.559 1.242 ( 0.000 -0.455 0.273) 0.531 1.251 ( 0.000 -3.948 -4.521) 6.002 1.287 ( 0.000 3.735 2.757) 4.642 1.332 ( 0.000 6.497 3.728) 7.491 1.344 ( 0.000 4.034 -0.936) 4.142 1.369 ( 0.000 3.620 3.688) 5.168 1.409 ( 0.000 0.625 0.289) 0.689 1.489 ( 0.000 -0.204 2.403) 2.411 1.512 ( 0.000 0.039 -4.399) 4.399 1.546 ( 0.000 2.749 1.532) 3.147 1.560 ( 0.000 3.839 -2.423) 4.539 1.601 ( 0.000 1.694 -6.507) 6.724 1.676 ( 0.000 -2.762 -3.330) 4.326 1.681 ( 0.000 2.441 -6.603) 7.040 1.739 ( 0.000 -0.835 0.062) 0.837 1.791 ( 0.000 3.851 2.364) 4.519 1.810 ( 0.000 3.583 -3.632) 5.102 1.832 ( 0.000 1.827 -0.130) 1.831 1.863 ( 0.000 0.820 1.115) 1.384 1.870 ( 0.000 1.890 3.811) 4.254 1.920 ( 0.000 0.228 0.826) 0.857 1.940 ( 0.000 2.342 -3.352) 4.089 1.990 ( 0.000 4.299 4.642) 6.327 2.011 ( 0.000 0.402 -2.906) 2.933 2.045 ( 0.000 -0.462 -2.950) 2.986 2.053 ( 0.000 4.174 -1.046) 4.303 2.110 ( 0.000 2.930 -3.344) 4.446 2.131 ( 0.000 -1.222 0.041) 1.222 2.176 ( 0.000 0.358 2.110) 2.140 2.200 ( 0.000 0.424 -1.031) 1.115 2.244 ( 0.000 0.498 -2.630) 2.677 2.261 ( 0.000 0.858 -2.460) 2.606 2.285 ( 0.000 -1.705 -0.048) 1.705 2.339 ( 0.000 -2.989 -1.983) 3.588 2.344 ( 0.000 -0.002 0.959) 0.959 2.361 ( 0.000 -1.411 -0.391) 1.464 2.400 ( 0.000 1.083 1.574) 1.911 2.403 ( 0.000 -0.699 1.865) 1.992 2.470 ( 0.000 -3.103 0.575) 3.156 2.475 ( 0.000 -3.060 1.174) 3.277 2.519 ( 0.000 -0.437 -0.923) 1.021 2.526 ( 0.000 -1.068 -0.804) 1.337 2.560 ( 0.000 1.051 0.815) 1.330 2.570 ( 0.000 -0.458 -0.436) 0.632 2.620 ( 0.000 -1.375 0.567) 1.488 2.663 ( 0.000 -2.841 -3.421) 4.447 2.744 ( 0.000 -3.294 0.587) 3.346 2.788 ( 0.000 -3.493 -2.842) 4.503 2.826 ( 0.000 1.125 3.840) 4.002 2.886 ( 0.000 0.180 0.500) 0.531 2.953 ( 0.000 5.875 -0.550) 5.901 2.967 ( 0.000 3.579 -2.230) 4.217 2.978 ( 0.000 4.703 -0.121) 4.704 2.985 ( 0.000 3.947 -0.516) 3.981 3.081 ( 0.000 7.259 1.014) 7.329 3.110 ( 0.000 2.155 6.796) 7.130 3.111 ( 0.000 6.349 -1.055) 6.436 3.243 ( 0.000 1.078 -3.988) 4.131 3.342 ( 0.000 -1.173 8.461) 8.541 3.445 ( 0.000 -3.468 0.878) 3.577 3.654 ( 0.000 -0.209 1.723) 1.735 3.664 ( 0.000 -0.420 1.670) 1.722 3.694 ( 0.000 -0.616 0.207) 0.650 3.715 ( 0.000 -0.514 -1.618) 1.698 3.767 ( 0.000 4.573 0.224) 4.579 3.778 ( 0.000 3.108 0.093) 3.110 3.794 ( 0.000 7.497 1.002) 7.564 3.857 ( 0.000 6.090 -2.964) 6.773 3.969 ( 0.000 3.579 0.354) 3.596 3.971 ( 0.000 3.529 0.066) 3.529 3.979 ( 0.000 4.396 0.789) 4.466 4.082 ( 0.000 10.729 -12.052) 16.136 5.122 ( 0.000 3.172 0.465) 3.206 5.129 ( 0.000 3.426 0.040) 3.426 5.138 ( 0.000 3.735 -0.162) 3.738 5.165 ( 0.000 4.927 -3.741) 6.186 5.170 ( 0.000 -2.136 -0.265) 2.152 5.209 ( 0.000 -1.007 -3.837) 3.967 5.331 ( 0.000 -2.647 0.875) 2.788 5.336 ( 0.000 -2.963 0.300) 2.978 5.386 ( 0.000 -1.617 1.919) 2.509 5.410 ( 0.000 -2.067 -0.231) 2.080 5.524 ( 0.000 -1.669 1.022) 1.957 5.552 ( 0.000 -2.530 -1.135) 2.773 9.713 ( 0.000 -2.162 0.651) 2.258 9.726 ( 0.000 -1.615 -0.509) 1.694 9.746 ( 0.000 -1.400 0.777) 1.602 9.761 ( 0.000 -1.455 -0.397) 1.508 10.206 ( 0.000 -1.700 0.898) 1.923 10.240 ( 0.000 -1.822 -2.139) 2.809 10.584 ( 0.000 -3.541 7.052) 7.891 10.741 ( 0.000 -4.006 -5.654) 6.929 10.973 ( 0.000 -3.577 3.824) 5.236 11.095 ( 0.000 -4.662 -6.923) 8.346 11.289 ( 0.000 -13.317 9.453) 16.331 11.362 ( 0.000 -7.985 1.096) 8.060 ======================= Grid point 31 (14/20) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 5.569 6.655 5.068) 10.049 0.624 ( -0.124 2.143 0.141) 2.151 0.696 ( 6.332 7.367 12.597) 15.908 0.784 ( -2.781 2.320 0.889) 3.729 0.821 ( -2.444 4.092 -2.065) 5.195 0.858 ( 0.345 8.257 0.616) 8.287 0.925 ( 0.013 4.612 6.122) 7.665 0.951 ( 1.063 3.830 1.649) 4.304 1.035 ( -0.746 1.850 1.250) 2.354 1.112 ( -4.637 4.621 3.839) 7.588 1.136 ( -1.891 8.035 2.316) 8.573 1.182 ( -0.860 -1.556 -2.582) 3.135 1.250 ( 1.063 0.480 1.410) 1.830 1.289 ( -2.316 1.996 -1.505) 3.408 1.293 ( 3.701 1.522 0.524) 4.036 1.317 ( 0.043 -0.021 -1.425) 1.426 1.339 ( 1.687 2.017 1.748) 3.158 1.392 ( -1.895 6.272 5.019) 8.254 1.446 ( 1.855 2.137 0.886) 2.965 1.474 ( 2.788 1.334 0.204) 3.098 1.543 ( 1.585 2.394 -0.880) 3.003 1.559 ( 1.924 -1.724 1.554) 3.015 1.583 ( 0.476 5.059 -3.266) 6.040 1.642 ( 3.039 0.505 -2.366) 3.884 1.676 ( -2.965 1.833 -2.482) 4.279 1.704 ( 0.215 3.576 -3.682) 5.137 1.722 ( 1.471 0.458 -3.153) 3.509 1.731 ( -0.765 1.602 1.187) 2.136 1.767 ( -1.333 0.784 -0.969) 1.825 1.813 ( 2.010 -1.476 -2.092) 3.255 1.840 ( -3.690 -0.885 0.908) 3.901 1.892 ( -1.651 1.222 -1.523) 2.557 1.906 ( -4.231 0.618 0.593) 4.317 1.943 ( -2.914 0.908 -2.537) 3.969 1.961 ( 3.320 1.292 -3.676) 5.119 2.008 ( -0.869 2.212 -5.744) 6.216 2.035 ( 2.209 0.979 2.254) 3.304 2.084 ( -0.698 2.040 -1.007) 2.379 2.110 ( -0.538 1.040 2.483) 2.745 2.142 ( -2.998 -0.749 1.670) 3.513 2.195 ( 5.589 2.259 -0.653) 6.063 2.212 ( 1.050 1.431 -1.107) 2.092 2.247 ( -0.091 1.673 -2.452) 2.970 2.265 ( 1.470 1.235 -3.815) 4.271 2.300 ( 0.739 -1.484 2.534) 3.028 2.321 ( -0.654 0.050 1.062) 1.248 2.360 ( 0.481 -2.271 -0.435) 2.362 2.375 ( -0.207 -2.673 -0.363) 2.706 2.424 ( 1.697 -0.325 1.219) 2.115 2.445 ( 2.051 -2.060 0.588) 2.966 2.477 ( -0.896 -1.399 -0.324) 1.693 2.489 ( 0.521 -0.992 -0.926) 1.454 2.508 ( -0.474 -1.578 0.526) 1.730 2.517 ( 1.534 -0.453 0.833) 1.804 2.542 ( -0.993 1.043 1.229) 1.893 2.567 ( -0.617 -0.659 -0.684) 1.133 2.600 ( -1.042 -1.540 0.341) 1.891 2.656 ( -2.875 0.743 0.175) 2.974 2.666 ( -1.696 -1.567 -1.579) 2.797 2.741 ( -3.815 -2.255 -2.483) 5.080 2.798 ( 1.306 -2.233 -1.076) 2.802 2.838 ( -2.656 -0.379 -3.649) 4.529 2.954 ( 0.602 5.681 -0.013) 5.713 2.965 ( 0.209 7.711 -0.212) 7.717 2.969 ( 0.061 5.499 -0.575) 5.530 2.984 ( -0.545 6.119 -1.006) 6.225 3.132 ( 1.913 1.837 5.626) 6.220 3.143 ( 2.286 2.384 4.106) 5.270 3.216 ( 3.922 1.210 0.934) 4.210 3.270 ( 0.075 -0.209 1.705) 1.720 3.332 ( 0.953 -0.244 2.185) 2.396 3.401 ( -3.731 -1.866 0.066) 4.172 3.671 ( 0.981 -0.141 0.903) 1.341 3.674 ( 1.100 -0.237 1.361) 1.766 3.689 ( -0.479 -0.389 -0.065) 0.621 3.702 ( -1.219 -0.367 -0.751) 1.478 3.773 ( 0.648 4.878 0.035) 4.921 3.775 ( 0.012 4.022 0.062) 4.022 3.787 ( -0.290 6.981 0.223) 6.990 3.820 ( -2.748 7.544 -2.140) 8.309 3.969 ( 0.087 3.608 0.300) 3.622 3.973 ( -0.217 4.091 0.160) 4.100 3.977 ( 0.487 3.919 -0.005) 3.949 4.011 ( -3.213 7.045 -3.404) 8.458 5.105 ( -1.158 0.506 0.414) 1.330 5.107 ( -1.594 0.211 0.192) 1.619 5.127 ( -0.128 3.097 -0.337) 3.118 5.131 ( -0.459 3.384 -0.559) 3.461 5.185 ( 0.160 1.552 -1.573) 2.215 5.192 ( -0.473 1.813 -2.302) 2.968 5.364 ( 2.746 -2.224 1.409) 3.804 5.395 ( 3.566 -2.627 -0.956) 4.531 5.413 ( 0.909 -2.672 1.270) 3.095 5.423 ( -0.023 -1.991 0.455) 2.043 5.467 ( -2.072 -1.786 2.437) 3.663 5.507 ( -3.604 -2.352 -1.162) 4.458 9.711 ( -0.180 -1.438 0.709) 1.613 9.719 ( -0.740 -1.566 0.108) 1.735 9.734 ( 0.282 -1.784 -0.073) 1.808 9.742 ( -0.817 -1.578 -0.524) 1.853 10.341 ( 7.395 -2.897 1.175) 8.028 10.413 ( 5.428 -3.650 -4.724) 8.069 10.598 ( 4.802 -3.831 2.882) 6.785 10.735 ( -2.902 -4.402 -7.230) 8.948 10.958 ( -0.021 -3.673 3.970) 5.408 11.016 ( -4.845 -4.532 -0.073) 6.634 11.286 ( 0.651 -8.726 3.638) 9.476 11.328 ( -2.664 -7.914 0.367) 8.358 ======================= Grid point 33 (15/20) ======================= q-point: ( 0.00 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.000 7.459 0.840) 7.507 0.719 ( 0.000 4.982 0.283) 4.990 0.817 ( 0.000 8.132 8.090) 11.471 0.888 ( 0.000 4.352 4.616) 6.344 0.968 ( 0.000 3.309 8.390) 9.019 1.002 ( 0.000 1.386 0.585) 1.505 1.048 ( 0.000 7.195 -0.002) 7.195 1.065 ( 0.000 7.038 -5.503) 8.934 1.097 ( 0.000 1.256 -0.245) 1.280 1.115 ( 0.000 5.296 -3.229) 6.203 1.195 ( 0.000 -0.974 -2.408) 2.598 1.202 ( 0.000 4.626 -3.490) 5.795 1.247 ( 0.000 3.074 -1.197) 3.299 1.260 ( 0.000 1.781 -1.516) 2.339 1.397 ( 0.000 5.358 0.633) 5.395 1.402 ( 0.000 1.501 1.309) 1.992 1.419 ( 0.000 -0.538 0.875) 1.027 1.438 ( 0.000 3.107 4.404) 5.390 1.471 ( 0.000 -1.368 2.723) 3.047 1.485 ( 0.000 0.979 2.374) 2.568 1.537 ( 0.000 12.555 7.395) 14.571 1.612 ( 0.000 0.079 -4.996) 4.996 1.617 ( 0.000 4.257 0.468) 4.282 1.643 ( 0.000 0.762 -0.973) 1.236 1.672 ( 0.000 2.981 -3.368) 4.498 1.704 ( 0.000 -2.167 1.741) 2.780 1.747 ( 0.000 0.801 -3.301) 3.397 1.825 ( 0.000 -1.277 2.512) 2.818 1.841 ( 0.000 1.573 0.146) 1.580 1.864 ( 0.000 4.740 -6.709) 8.215 1.938 ( 0.000 2.689 1.194) 2.942 1.955 ( 0.000 2.711 0.286) 2.726 1.966 ( 0.000 3.030 -0.732) 3.117 2.003 ( 0.000 2.586 -4.145) 4.886 2.046 ( 0.000 2.789 1.759) 3.297 2.059 ( 0.000 2.794 -0.978) 2.960 2.072 ( 0.000 2.657 4.463) 5.194 2.080 ( 0.000 -1.003 3.017) 3.179 2.132 ( 0.000 2.252 0.248) 2.265 2.166 ( 0.000 -0.079 -0.930) 0.933 2.188 ( 0.000 3.386 -1.228) 3.601 2.216 ( 0.000 0.388 -2.275) 2.308 2.245 ( 0.000 -0.592 -2.377) 2.450 2.259 ( 0.000 0.394 -4.449) 4.467 2.268 ( 0.000 -1.211 0.675) 1.387 2.295 ( 0.000 1.343 -1.135) 1.759 2.335 ( 0.000 -2.219 -0.432) 2.260 2.335 ( 0.000 -1.416 0.430) 1.480 2.349 ( 0.000 -3.178 1.427) 3.483 2.387 ( 0.000 -1.869 -1.294) 2.273 2.438 ( 0.000 0.161 2.857) 2.861 2.487 ( 0.000 -1.802 -0.394) 1.845 2.493 ( 0.000 -2.731 -0.973) 2.899 2.504 ( 0.000 4.031 -0.745) 4.099 2.541 ( 0.000 -1.432 -0.041) 1.433 2.558 ( 0.000 0.060 -0.401) 0.405 2.600 ( 0.000 -1.559 0.625) 1.680 2.609 ( 0.000 -1.703 -1.468) 2.248 2.674 ( 0.000 -2.207 -0.382) 2.240 2.722 ( 0.000 -1.192 -5.159) 5.295 2.883 ( 0.000 3.228 2.567) 4.124 2.904 ( 0.000 1.695 2.008) 2.628 2.986 ( 0.000 0.001 -0.861) 0.861 3.008 ( 0.000 1.841 -2.108) 2.799 3.147 ( 0.000 6.789 1.870) 7.042 3.167 ( 0.000 10.767 -0.516) 10.779 3.176 ( 0.000 6.691 4.765) 8.214 3.267 ( 0.000 9.247 0.838) 9.285 3.276 ( 0.000 5.612 -1.699) 5.863 3.286 ( 0.000 5.743 -1.994) 6.079 3.323 ( 0.000 -0.820 6.714) 6.764 3.407 ( 0.000 -0.963 0.273) 1.001 3.658 ( 0.000 0.585 0.761) 0.960 3.662 ( 0.000 0.182 0.974) 0.991 3.683 ( 0.000 -0.289 0.424) 0.513 3.704 ( 0.000 -0.435 -1.185) 1.263 3.845 ( 0.000 3.294 0.762) 3.381 3.870 ( 0.000 5.012 -1.469) 5.222 3.958 ( 0.000 7.429 1.567) 7.593 3.987 ( 0.000 6.786 -0.558) 6.809 4.060 ( 0.000 4.761 0.435) 4.781 4.067 ( 0.000 5.296 -0.081) 5.297 4.085 ( 0.000 5.507 2.291) 5.965 4.232 ( 0.000 3.743 -10.894) 11.519 5.111 ( 0.000 -3.309 -0.174) 3.314 5.126 ( 0.000 -3.033 -1.140) 3.240 5.190 ( 0.000 0.091 0.872) 0.876 5.227 ( 0.000 0.234 -1.909) 1.923 5.238 ( 0.000 4.918 -0.437) 4.937 5.238 ( 0.000 1.531 -0.787) 1.722 5.263 ( 0.000 -2.410 -0.402) 2.443 5.276 ( 0.000 -1.004 -0.794) 1.280 5.359 ( 0.000 0.008 0.233) 0.233 5.360 ( 0.000 -1.829 0.615) 1.930 5.487 ( 0.000 -3.232 -0.119) 3.234 5.492 ( 0.000 -0.819 -1.091) 1.364 9.666 ( 0.000 -2.192 0.782) 2.328 9.685 ( 0.000 -2.206 -0.739) 2.326 9.708 ( 0.000 -2.130 0.613) 2.216 9.721 ( 0.000 -2.234 -0.436) 2.276 10.160 ( 0.000 -2.536 0.801) 2.659 10.191 ( 0.000 -2.800 -1.936) 3.404 10.486 ( 0.000 -5.653 6.193) 8.385 10.625 ( 0.000 -6.942 -5.211) 8.680 10.880 ( 0.000 -4.930 3.026) 5.784 10.970 ( 0.000 -6.869 -4.821) 8.392 11.032 ( 0.000 -10.877 10.081) 14.830 11.155 ( 0.000 -11.008 -1.147) 11.067 ======================= Grid point 34 (16/20) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.651 6.478 2.540) 6.989 0.727 ( -0.430 6.723 0.872) 6.793 0.801 ( -0.162 5.154 7.069) 8.750 0.890 ( -6.566 6.527 0.707) 9.286 0.933 ( 2.960 5.410 2.570) 6.681 1.000 ( 2.480 5.222 6.848) 8.962 1.013 ( -1.883 4.025 -1.914) 4.838 1.039 ( 2.721 4.442 -0.045) 5.209 1.116 ( 0.556 5.347 -5.049) 7.375 1.138 ( 1.347 -1.372 -0.930) 2.136 1.194 ( -1.831 1.202 0.207) 2.200 1.208 ( -1.385 4.256 1.093) 4.608 1.289 ( 0.809 0.188 -2.646) 2.773 1.329 ( -3.055 2.330 1.676) 4.191 1.339 ( 1.358 3.055 -3.360) 4.740 1.371 ( -2.399 3.153 -2.658) 4.771 1.452 ( 3.211 2.089 2.563) 4.609 1.488 ( 4.079 1.683 0.730) 4.472 1.512 ( 1.375 6.918 2.163) 7.378 1.535 ( 2.683 3.176 2.437) 4.819 1.549 ( 1.403 -0.149 0.161) 1.420 1.583 ( 2.996 1.886 2.108) 4.120 1.622 ( -0.133 -0.813 -0.752) 1.115 1.669 ( 0.696 1.941 3.092) 3.716 1.700 ( -1.205 -0.820 -2.763) 3.124 1.715 ( 2.179 3.223 0.315) 3.904 1.756 ( -0.004 -2.048 -1.105) 2.327 1.786 ( -3.164 5.641 2.023) 6.777 1.821 ( 2.620 4.400 -0.094) 5.122 1.868 ( -3.540 2.441 -0.397) 4.318 1.879 ( -2.612 6.110 -1.730) 6.866 1.900 ( -3.619 -0.233 -0.405) 3.649 1.935 ( -3.437 2.626 -2.035) 4.780 1.960 ( -3.295 1.608 -0.497) 3.700 2.028 ( 3.649 4.220 -3.200) 6.432 2.071 ( 1.143 3.180 -2.533) 4.223 2.084 ( 0.054 2.778 2.873) 3.997 2.115 ( 1.788 1.003 2.373) 3.136 2.117 ( -2.437 2.811 -1.357) 3.960 2.173 ( -0.210 2.471 0.976) 2.665 2.209 ( 1.259 -0.527 -1.334) 1.908 2.231 ( -0.656 -0.656 -1.350) 1.638 2.259 ( 1.495 -0.822 -3.837) 4.199 2.263 ( 0.411 -0.976 -2.952) 3.137 2.293 ( 1.574 0.813 1.444) 2.286 2.305 ( 0.802 -0.831 1.035) 1.551 2.323 ( 1.683 0.215 -0.071) 1.698 2.342 ( 0.906 -1.447 -0.939) 1.948 2.407 ( 1.730 -2.064 0.846) 2.822 2.414 ( -0.173 -1.171 1.553) 1.953 2.430 ( 2.308 -2.575 -0.438) 3.486 2.449 ( -2.458 -3.289 -0.185) 4.111 2.468 ( -2.196 -1.636 -1.913) 3.340 2.480 ( -2.310 -3.377 -1.655) 4.414 2.544 ( -1.031 -0.714 0.784) 1.479 2.546 ( -0.607 -0.006 0.746) 0.962 2.594 ( 0.321 -0.355 0.838) 0.965 2.613 ( -0.064 -2.451 -0.531) 2.509 2.674 ( 1.408 0.856 0.691) 1.787 2.728 ( -0.471 2.819 -4.468) 5.304 2.813 ( -1.302 3.674 0.714) 3.963 2.866 ( -4.016 2.528 -3.216) 5.732 3.019 ( 2.353 0.839 1.153) 2.751 3.037 ( 0.767 1.298 -0.125) 1.513 3.157 ( 0.504 9.391 0.670) 9.428 3.164 ( -0.123 10.136 0.363) 10.143 3.194 ( 1.669 4.233 5.184) 6.898 3.245 ( -2.228 4.519 4.346) 6.654 3.282 ( 0.637 2.430 -0.302) 2.530 3.292 ( 0.408 5.502 -0.582) 5.548 3.351 ( 1.739 2.889 0.692) 3.442 3.387 ( -1.610 0.419 -0.331) 1.696 3.672 ( 1.084 0.131 0.631) 1.261 3.673 ( 0.745 0.254 0.592) 0.985 3.683 ( -0.095 -0.067 0.231) 0.259 3.696 ( -0.855 -0.225 -0.397) 0.970 3.861 ( 1.395 4.156 0.524) 4.415 3.880 ( 0.422 5.190 -0.922) 5.288 3.941 ( -0.582 6.939 0.494) 6.981 3.967 ( -1.808 6.869 -1.108) 7.189 4.066 ( 0.311 5.423 0.427) 5.448 4.074 ( -0.339 5.241 0.744) 5.304 4.078 ( 1.103 5.375 -0.067) 5.487 4.148 ( -5.259 5.017 -5.515) 9.124 5.075 ( -1.539 -2.397 0.148) 2.852 5.083 ( -2.119 -2.364 -0.286) 3.188 5.186 ( -0.043 0.836 -0.470) 0.960 5.197 ( -1.147 1.110 -1.312) 2.066 5.245 ( 0.669 2.767 -0.495) 2.890 5.253 ( -0.016 2.219 -1.381) 2.613 5.310 ( 2.704 -1.925 0.663) 3.385 5.322 ( 2.876 -3.535 -0.268) 4.565 5.362 ( 0.500 -1.229 0.940) 1.626 5.378 ( 0.240 -1.447 -0.264) 1.490 5.439 ( -2.442 -0.285 1.224) 2.746 5.453 ( -2.728 -1.896 -0.033) 3.322 9.671 ( 0.300 -2.171 0.751) 2.316 9.681 ( -0.965 -1.913 0.704) 2.256 9.689 ( 0.271 -2.304 -0.497) 2.373 9.702 ( -1.084 -2.111 -0.712) 2.478 10.264 ( 6.038 -4.233 1.154) 7.464 10.318 ( 4.884 -5.113 -3.320) 7.812 10.489 ( 3.181 -6.383 3.260) 7.841 10.606 ( -3.292 -7.715 -6.020) 10.324 10.866 ( -0.304 -4.735 3.479) 5.883 10.902 ( -3.342 -5.902 1.665) 6.984 11.081 ( 2.465 -10.058 2.466) 10.645 11.130 ( -2.008 -10.400 -0.465) 10.602 ======================= Grid point 36 (17/20) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 2.692 0.359) 2.715 0.820 ( 0.000 4.555 -2.331) 5.117 0.916 ( 0.000 1.909 3.540) 4.022 0.937 ( 0.000 0.893 3.143) 3.268 1.033 ( 0.000 0.914 1.884) 2.094 1.063 ( 0.000 2.628 -0.782) 2.742 1.091 ( 0.000 1.004 3.760) 3.892 1.131 ( 0.000 -0.728 -3.220) 3.301 1.177 ( 0.000 2.886 -1.643) 3.321 1.232 ( 0.000 4.327 -2.712) 5.107 1.280 ( 0.000 8.502 4.047) 9.416 1.328 ( 0.000 7.861 -2.019) 8.116 1.342 ( 0.000 7.359 -2.408) 7.743 1.370 ( 0.000 7.313 -1.825) 7.537 1.402 ( 0.000 1.030 1.585) 1.890 1.427 ( 0.000 0.811 2.184) 2.329 1.429 ( 0.000 0.050 -0.585) 0.587 1.473 ( 0.000 1.886 -1.214) 2.243 1.521 ( 0.000 1.161 2.012) 2.323 1.551 ( 0.000 5.819 5.220) 7.818 1.590 ( 0.000 -1.275 -3.853) 4.059 1.619 ( 0.000 1.020 -1.406) 1.737 1.636 ( 0.000 -0.020 5.308) 5.308 1.681 ( 0.000 0.929 -4.420) 4.516 1.684 ( 0.000 -1.858 -2.933) 3.472 1.750 ( 0.000 0.905 -2.855) 2.995 1.811 ( 0.000 0.391 2.623) 2.652 1.859 ( 0.000 5.920 2.381) 6.381 1.875 ( 0.000 1.811 -3.381) 3.836 1.899 ( 0.000 -1.122 -2.220) 2.487 1.950 ( 0.000 -3.854 0.590) 3.899 1.970 ( 0.000 -1.235 -0.935) 1.549 2.009 ( 0.000 4.201 5.699) 7.080 2.053 ( 0.000 -2.041 -0.211) 2.052 2.060 ( 0.000 0.230 1.628) 1.644 2.084 ( 0.000 1.746 4.652) 4.969 2.101 ( 0.000 1.812 -2.645) 3.206 2.109 ( 0.000 1.643 2.029) 2.611 2.131 ( 0.000 1.817 -0.298) 1.841 2.173 ( 0.000 -0.235 1.254) 1.275 2.212 ( 0.000 -2.517 1.162) 2.772 2.215 ( 0.000 -0.173 -0.225) 0.284 2.246 ( 0.000 0.951 -3.395) 3.526 2.252 ( 0.000 -2.735 0.361) 2.759 2.271 ( 0.000 -2.195 -1.267) 2.535 2.281 ( 0.000 -2.374 -3.438) 4.178 2.302 ( 0.000 -0.738 1.858) 1.999 2.337 ( 0.000 1.422 0.056) 1.424 2.365 ( 0.000 0.912 -2.347) 2.518 2.365 ( 0.000 3.299 -0.311) 3.313 2.380 ( 0.000 -5.686 0.008) 5.686 2.407 ( 0.000 -1.512 -1.594) 2.197 2.512 ( 0.000 -0.966 1.074) 1.445 2.519 ( 0.000 0.400 0.214) 0.454 2.535 ( 0.000 1.000 3.079) 3.238 2.544 ( 0.000 -1.086 1.872) 2.165 2.599 ( 0.000 2.781 -0.894) 2.921 2.661 ( 0.000 6.461 -5.939) 8.776 2.697 ( 0.000 4.949 2.318) 5.465 2.804 ( 0.000 7.431 -7.194) 10.342 2.931 ( 0.000 1.108 1.039) 1.519 2.949 ( 0.000 0.950 0.066) 0.953 2.975 ( 0.000 0.559 3.500) 3.544 3.051 ( 0.000 2.286 -2.658) 3.506 3.219 ( 0.000 1.676 4.571) 4.869 3.304 ( 0.000 1.925 -2.842) 3.433 3.305 ( 0.000 -0.334 3.905) 3.919 3.363 ( 0.000 -0.692 -0.477) 0.840 3.365 ( 0.000 8.630 2.328) 8.939 3.410 ( 0.000 7.082 -1.249) 7.192 3.439 ( 0.000 6.656 0.240) 6.660 3.449 ( 0.000 6.160 -0.390) 6.172 3.665 ( 0.000 0.138 0.198) 0.241 3.672 ( 0.000 0.576 -0.415) 0.710 3.687 ( 0.000 0.542 0.942) 1.087 3.698 ( 0.000 -0.158 -0.047) 0.165 3.928 ( 0.000 4.957 0.787) 5.020 3.965 ( 0.000 4.015 -2.478) 4.718 4.066 ( 0.000 2.556 2.097) 3.306 4.116 ( 0.000 4.615 -1.584) 4.879 4.163 ( 0.000 5.264 1.096) 5.377 4.178 ( 0.000 5.370 -0.223) 5.374 4.196 ( 0.000 4.846 1.317) 5.022 4.263 ( 0.000 0.123 -4.919) 4.920 5.045 ( 0.000 -2.700 -0.001) 2.700 5.058 ( 0.000 -2.986 -0.859) 3.107 5.122 ( 0.000 -4.506 0.963) 4.608 5.135 ( 0.000 -5.111 -0.035) 5.112 5.210 ( 0.000 -2.741 0.456) 2.778 5.235 ( 0.000 -2.968 -1.658) 3.400 5.264 ( 0.000 -1.299 0.351) 1.346 5.297 ( 0.000 -1.019 -2.298) 2.513 5.398 ( 0.000 4.552 1.309) 4.737 5.415 ( 0.000 4.471 -0.312) 4.481 5.457 ( 0.000 1.114 1.626) 1.971 5.497 ( 0.000 0.816 -1.939) 2.104 9.628 ( 0.000 -1.402 0.491) 1.485 9.642 ( 0.000 -1.778 -0.613) 1.881 9.665 ( 0.000 -1.849 0.351) 1.882 9.675 ( 0.000 -2.053 -0.421) 2.096 10.110 ( 0.000 -1.973 0.642) 2.075 10.134 ( 0.000 -2.440 -1.428) 2.827 10.368 ( 0.000 -5.153 4.468) 6.820 10.469 ( 0.000 -7.617 -3.858) 8.539 10.787 ( 0.000 -3.702 1.865) 4.145 10.834 ( 0.000 -5.815 -2.222) 6.225 10.847 ( 0.000 -6.806 5.830) 8.961 10.941 ( 0.000 -9.058 -1.864) 9.247 ======================= Grid point 37 (18/20) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 2.697 4.811 2.861) 6.213 0.877 ( 2.453 7.233 0.178) 7.640 0.889 ( -0.357 3.078 1.889) 3.629 0.974 ( 1.220 1.543 -1.030) 2.220 1.037 ( -2.332 5.055 2.633) 6.158 1.050 ( 0.893 -1.084 1.356) 1.953 1.097 ( -0.250 -1.849 -1.093) 2.162 1.120 ( -2.990 3.550 -1.726) 4.952 1.156 ( 1.345 3.889 -0.483) 4.143 1.179 ( -0.136 4.269 -1.627) 4.571 1.254 ( 1.240 5.047 1.832) 5.511 1.312 ( -3.173 1.801 -1.590) 3.980 1.348 ( 0.131 6.508 1.747) 6.740 1.375 ( -0.091 1.823 -0.842) 2.010 1.411 ( -0.782 3.650 0.481) 3.763 1.431 ( -3.656 4.083 0.242) 5.486 1.495 ( 3.034 -0.594 0.476) 3.128 1.518 ( 2.517 1.715 -1.473) 3.383 1.526 ( 0.854 -1.050 -0.697) 1.522 1.541 ( 0.554 2.678 -1.313) 3.034 1.576 ( 2.626 1.616 1.653) 3.498 1.610 ( 1.167 0.460 0.597) 1.389 1.640 ( -0.657 2.998 3.913) 4.973 1.695 ( -3.505 0.677 -0.147) 3.573 1.707 ( 2.735 1.383 -1.110) 3.259 1.725 ( 0.818 1.093 -2.879) 3.186 1.804 ( -1.082 0.801 -0.790) 1.561 1.825 ( -2.043 -1.820 -2.879) 3.972 1.876 ( -0.434 -0.790 0.087) 0.906 1.921 ( 1.082 2.550 -2.606) 3.803 1.931 ( -0.276 3.255 2.027) 3.845 1.942 ( -3.309 -0.535 -1.024) 3.505 1.975 ( 0.020 1.041 2.015) 2.268 2.004 ( -2.743 0.950 0.861) 3.028 2.077 ( 1.129 0.211 3.005) 3.217 2.091 ( -0.375 -0.074 2.929) 2.953 2.123 ( 1.030 -0.167 1.933) 2.197 2.136 ( 0.122 0.322 0.304) 0.459 2.177 ( 4.060 4.213 -0.611) 5.883 2.196 ( 2.293 -1.875 1.268) 3.222 2.225 ( 0.230 -0.718 1.121) 1.351 2.228 ( 0.200 -0.181 -1.258) 1.286 2.242 ( -0.461 -1.168 -1.486) 1.945 2.257 ( -0.194 -3.930 -0.989) 4.058 2.266 ( 1.233 -2.832 -1.807) 3.578 2.282 ( 1.215 -0.628 -3.355) 3.623 2.329 ( 2.415 0.608 1.359) 2.837 2.344 ( -1.129 -4.283 1.614) 4.714 2.355 ( -1.920 -5.461 0.374) 5.801 2.369 ( 1.076 1.157 -2.643) 3.079 2.400 ( 0.726 3.064 -0.359) 3.169 2.412 ( 0.359 4.052 -1.707) 4.411 2.478 ( -1.852 3.540 0.952) 4.107 2.486 ( -2.075 3.241 0.622) 3.898 2.511 ( -1.295 -1.664 0.821) 2.263 2.524 ( -2.167 0.845 1.227) 2.630 2.595 ( 0.186 3.253 0.423) 3.285 2.616 ( -1.712 2.203 -1.161) 3.022 2.767 ( 4.316 5.780 -1.785) 7.431 2.820 ( 0.655 5.412 -5.811) 7.968 2.897 ( -1.757 3.592 0.958) 4.112 2.918 ( -2.556 2.054 -0.887) 3.397 3.021 ( 2.763 -0.377 2.794) 3.947 3.056 ( -0.175 0.556 0.091) 0.590 3.236 ( 1.427 1.585 3.184) 3.832 3.276 ( -2.081 0.678 3.463) 4.097 3.308 ( 0.783 0.815 -2.359) 2.616 3.341 ( -1.755 -0.488 -1.058) 2.107 3.365 ( 0.195 7.948 1.388) 8.071 3.382 ( -1.390 7.948 0.052) 8.069 3.462 ( 0.950 5.693 -0.130) 5.773 3.465 ( 0.685 5.607 -0.316) 5.657 3.676 ( 0.716 0.275 0.065) 0.770 3.679 ( 0.489 0.376 -0.183) 0.644 3.689 ( 0.057 0.582 0.572) 0.818 3.695 ( -0.362 0.217 0.042) 0.424 3.949 ( 1.734 4.400 0.803) 4.797 3.976 ( 0.193 3.898 -1.125) 4.062 4.048 ( -0.236 2.993 -0.017) 3.003 4.088 ( -2.496 3.890 -2.621) 5.313 4.174 ( 0.804 4.827 0.756) 4.952 4.182 ( 0.182 5.309 0.064) 5.312 4.192 ( -0.110 5.058 0.736) 5.112 4.219 ( -2.753 2.534 -1.860) 4.179 5.026 ( -0.930 -2.044 0.141) 2.250 5.031 ( -1.416 -2.198 -0.197) 2.622 5.130 ( 0.566 -4.671 0.282) 4.713 5.140 ( -0.172 -4.978 -0.380) 4.996 5.219 ( 1.095 -2.696 0.600) 2.971 5.242 ( 0.079 -2.505 -0.817) 2.636 5.261 ( 0.321 -2.860 -0.224) 2.887 5.289 ( -1.090 -2.570 -2.069) 3.474 5.407 ( 0.560 4.324 1.092) 4.495 5.415 ( -0.165 4.103 0.357) 4.122 5.457 ( 0.274 2.556 0.863) 2.712 5.475 ( -1.347 2.236 -0.676) 2.697 9.631 ( 0.301 -1.495 0.551) 1.621 9.644 ( -0.756 -1.634 0.394) 1.843 9.646 ( 0.045 -1.705 -0.334) 1.738 9.660 ( -0.974 -1.879 -0.592) 2.198 10.183 ( 4.646 -3.156 0.952) 5.696 10.221 ( 4.162 -3.857 -2.344) 6.139 10.352 ( 0.493 -6.359 3.080) 7.083 10.435 ( -3.705 -8.266 -3.811) 9.827 10.779 ( -0.148 -3.359 2.352) 4.103 10.795 ( -1.462 -4.022 1.686) 4.599 10.894 ( 2.066 -7.672 0.846) 7.990 10.929 ( -1.106 -8.508 -1.009) 8.638 ======================= Grid point 39 (19/20) ======================= q-point: ( 0.00 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 2.741 1.009) 2.920 0.877 ( 0.000 0.044 -1.136) 1.137 0.947 ( 0.000 1.851 0.267) 1.870 0.953 ( 0.000 0.779 1.204) 1.435 1.007 ( 0.000 -1.067 -0.153) 1.078 1.039 ( 0.000 -3.055 -2.905) 4.216 1.149 ( 0.000 3.134 2.556) 4.044 1.170 ( 0.000 2.662 -0.250) 2.674 1.204 ( 0.000 -0.078 -0.015) 0.080 1.217 ( 0.000 -2.781 -0.398) 2.810 1.401 ( 0.000 1.113 0.961) 1.470 1.408 ( 0.000 2.450 1.503) 2.874 1.417 ( 0.000 0.711 2.626) 2.721 1.460 ( 0.000 -0.533 0.890) 1.037 1.491 ( 0.000 1.488 -1.104) 1.853 1.493 ( 0.000 2.428 -0.540) 2.487 1.532 ( 0.000 5.146 -0.822) 5.211 1.556 ( 0.000 5.069 -2.632) 5.711 1.563 ( 0.000 7.577 -0.637) 7.603 1.576 ( 0.000 1.888 -1.703) 2.543 1.619 ( 0.000 2.797 -0.659) 2.874 1.627 ( 0.000 -0.840 -1.501) 1.720 1.661 ( 0.000 0.832 0.244) 0.867 1.667 ( 0.000 1.985 1.152) 2.295 1.725 ( 0.000 0.801 -1.778) 1.950 1.756 ( 0.000 -0.688 -2.331) 2.431 1.795 ( 0.000 -6.729 1.666) 6.932 1.805 ( 0.000 -6.143 2.674) 6.700 1.875 ( 0.000 1.950 2.319) 3.030 1.898 ( 0.000 2.877 0.592) 2.938 1.912 ( 0.000 -2.211 -0.741) 2.332 1.977 ( 0.000 5.108 -4.405) 6.745 2.024 ( 0.000 -3.088 0.230) 3.097 2.031 ( 0.000 1.700 1.515) 2.277 2.065 ( 0.000 -0.208 2.787) 2.795 2.090 ( 0.000 -2.027 -0.267) 2.045 2.097 ( 0.000 -1.552 -0.053) 1.553 2.114 ( 0.000 -0.276 -0.943) 0.982 2.130 ( 0.000 -0.788 2.148) 2.288 2.153 ( 0.000 -2.989 -0.912) 3.125 2.176 ( 0.000 -0.812 -0.465) 0.936 2.185 ( 0.000 -3.437 0.774) 3.523 2.216 ( 0.000 -0.105 -0.316) 0.333 2.231 ( 0.000 -3.471 -0.008) 3.471 2.245 ( 0.000 0.218 1.365) 1.383 2.255 ( 0.000 -0.824 -0.104) 0.831 2.263 ( 0.000 -1.942 0.751) 2.082 2.270 ( 0.000 -1.236 -0.101) 1.240 2.354 ( 0.000 3.201 -0.222) 3.208 2.396 ( 0.000 0.927 -2.523) 2.688 2.400 ( 0.000 -1.917 -1.546) 2.463 2.412 ( 0.000 -0.432 -1.529) 1.589 2.537 ( 0.000 1.061 3.571) 3.725 2.541 ( 0.000 1.807 2.089) 2.762 2.571 ( 0.000 3.196 0.220) 3.203 2.583 ( 0.000 2.802 2.877) 4.016 2.662 ( 0.000 5.602 1.458) 5.788 2.778 ( 0.000 2.297 -4.259) 4.838 2.838 ( 0.000 4.952 1.823) 5.277 2.862 ( 0.000 -3.217 -1.545) 3.569 2.931 ( 0.000 -0.253 -0.458) 0.524 2.942 ( 0.000 1.065 -0.476) 1.166 3.043 ( 0.000 3.602 1.136) 3.777 3.085 ( 0.000 0.212 -1.949) 1.961 3.241 ( 0.000 1.903 1.771) 2.600 3.300 ( 0.000 -2.984 -2.310) 3.773 3.316 ( 0.000 0.828 0.595) 1.019 3.327 ( 0.000 -0.435 -0.486) 0.652 3.500 ( 0.000 3.836 1.117) 3.996 3.521 ( 0.000 1.752 -0.816) 1.933 3.527 ( 0.000 2.030 -0.212) 2.041 3.531 ( 0.000 1.974 -0.298) 1.997 3.671 ( 0.000 0.349 0.232) 0.420 3.676 ( 0.000 -0.117 -0.155) 0.195 3.699 ( 0.000 0.574 0.571) 0.809 3.702 ( 0.000 0.362 0.355) 0.507 4.035 ( 0.000 2.762 -0.655) 2.838 4.041 ( 0.000 5.413 -1.114) 5.527 4.078 ( 0.000 -0.859 1.306) 1.563 4.136 ( 0.000 -2.701 -3.821) 4.679 4.256 ( 0.000 2.887 1.020) 3.062 4.264 ( 0.000 2.322 0.313) 2.343 4.269 ( 0.000 1.873 0.790) 2.033 4.275 ( 0.000 1.032 0.508) 1.150 5.013 ( 0.000 -0.145 0.136) 0.199 5.018 ( 0.000 -0.540 -0.123) 0.554 5.042 ( 0.000 -2.733 0.486) 2.776 5.045 ( 0.000 -3.161 0.139) 3.164 5.167 ( 0.000 -0.930 -0.065) 0.932 5.179 ( 0.000 -1.942 -0.952) 2.163 5.237 ( 0.000 -0.597 -0.196) 0.628 5.253 ( 0.000 -2.050 -1.492) 2.536 5.478 ( 0.000 2.646 0.897) 2.794 5.489 ( 0.000 2.082 -0.129) 2.086 5.495 ( 0.000 1.366 0.535) 1.467 5.506 ( 0.000 -0.231 -0.373) 0.439 9.610 ( 0.000 -0.323 0.174) 0.367 9.615 ( 0.000 -0.794 -0.220) 0.824 9.638 ( 0.000 -0.621 0.007) 0.621 9.642 ( 0.000 -0.966 -0.288) 1.008 10.086 ( 0.000 -0.316 0.334) 0.459 10.096 ( 0.000 -1.199 -0.501) 1.300 10.298 ( 0.000 -1.083 1.636) 1.962 10.336 ( 0.000 -4.638 -1.485) 4.870 10.737 ( 0.000 -1.190 1.440) 1.868 10.746 ( 0.000 -2.391 0.058) 2.392 10.760 ( 0.000 -1.184 1.361) 1.804 10.798 ( 0.000 -4.542 -1.118) 4.678 ======================= Grid point 40 (20/20) ======================= q-point: ( 0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 3.440 3.849 2.114) 5.578 0.944 ( -0.426 2.487 1.029) 2.725 0.966 ( 4.724 -0.777 1.712) 5.085 0.993 ( 3.399 -1.225 1.032) 3.757 1.013 ( 2.144 1.510 -1.836) 3.201 1.052 ( 2.431 -1.870 -3.137) 4.387 1.126 ( -2.680 3.186 0.700) 4.221 1.163 ( -3.954 0.385 -1.879) 4.394 1.200 ( 2.306 1.194 0.299) 2.614 1.220 ( 1.992 0.099 -1.240) 2.349 1.317 ( -6.904 1.055 2.098) 7.292 1.346 ( -8.188 -1.010 -0.292) 8.255 1.418 ( 0.617 2.272 2.319) 3.305 1.438 ( -0.207 1.845 0.219) 1.870 1.453 ( 0.112 -0.272 0.415) 0.508 1.471 ( -0.426 0.842 -1.530) 1.798 1.525 ( 0.743 3.704 -0.255) 3.786 1.547 ( 0.656 3.298 -1.767) 3.799 1.582 ( -2.192 2.164 -0.674) 3.154 1.585 ( -0.659 1.309 -0.704) 1.626 1.654 ( 2.771 3.118 0.326) 4.184 1.660 ( 3.653 3.102 -0.367) 4.806 1.684 ( 0.663 2.191 1.855) 2.946 1.704 ( 3.076 1.652 0.936) 3.615 1.723 ( -1.865 -0.728 -0.539) 2.073 1.757 ( -1.372 -1.094 -1.284) 2.174 1.785 ( 1.727 -1.038 -2.020) 2.853 1.814 ( -0.150 -4.080 -0.948) 4.192 1.853 ( 0.567 4.020 4.298) 5.912 1.903 ( -2.261 0.486 3.904) 4.538 1.946 ( 0.781 -1.522 0.631) 1.823 1.973 ( 2.623 2.542 -2.603) 4.485 1.993 ( -2.483 0.105 -0.647) 2.568 2.023 ( -2.038 0.695 -0.212) 2.164 2.041 ( 0.400 -1.892 -1.644) 2.538 2.069 ( -2.127 -1.348 -1.421) 2.891 2.118 ( 0.713 -2.655 -0.204) 2.757 2.122 ( 1.203 -1.877 -0.324) 2.253 2.143 ( -0.859 -2.567 -0.585) 2.770 2.152 ( 0.429 -4.071 -0.943) 4.201 2.154 ( 0.880 -0.084 1.580) 1.811 2.185 ( 0.039 -2.154 1.179) 2.456 2.211 ( -1.760 -1.954 0.413) 2.662 2.223 ( -1.263 -0.313 1.087) 1.695 2.238 ( 0.511 -1.580 -0.139) 1.666 2.251 ( -0.402 0.453 0.487) 0.777 2.261 ( 0.623 -2.707 0.837) 2.901 2.278 ( 0.060 -1.547 -0.316) 1.580 2.379 ( 1.770 2.262 -0.474) 2.912 2.401 ( -0.016 1.516 -1.803) 2.356 2.411 ( 1.056 -1.295 -0.987) 1.941 2.427 ( 0.142 -1.103 -1.728) 2.055 2.534 ( 0.200 2.158 1.422) 2.592 2.543 ( -0.206 2.131 0.905) 2.325 2.560 ( -0.167 1.304 1.590) 2.063 2.576 ( -1.075 1.076 1.088) 1.870 2.711 ( 4.482 9.501 3.813) 11.176 2.794 ( -1.563 9.954 0.048) 10.076 2.856 ( 3.203 0.796 -0.790) 3.394 2.882 ( 1.128 -0.961 -1.751) 2.294 2.939 ( 0.245 0.438 0.050) 0.504 2.950 ( -0.003 1.408 -0.794) 1.617 3.011 ( -1.569 -0.302 1.620) 2.275 3.041 ( -3.146 -2.130 -0.232) 3.806 3.259 ( 1.413 1.471 0.319) 2.065 3.286 ( -0.911 -0.116 -0.361) 0.987 3.307 ( -0.664 -0.835 -1.668) 1.980 3.311 ( -1.018 -0.836 -0.957) 1.629 3.494 ( -0.200 3.934 0.571) 3.980 3.502 ( -0.978 3.420 -0.072) 3.558 3.529 ( 0.179 0.540 -0.383) 0.686 3.532 ( -0.056 0.689 -0.458) 0.829 3.687 ( 1.010 0.643 0.105) 1.202 3.690 ( 0.912 0.455 -0.098) 1.024 3.702 ( -0.044 0.594 0.353) 0.692 3.704 ( -0.040 0.437 0.211) 0.487 4.039 ( -0.036 3.987 -0.546) 4.025 4.039 ( 0.185 2.329 -0.359) 2.364 4.070 ( 0.145 -0.450 -0.289) 0.554 4.104 ( -2.344 -1.831 -3.034) 4.249 4.259 ( 0.301 2.698 1.003) 2.894 4.266 ( -0.054 2.313 0.460) 2.359 4.269 ( -0.027 1.950 0.775) 2.098 4.271 ( -0.214 1.834 0.702) 1.976 5.004 ( -0.471 0.287 0.167) 0.576 5.006 ( -0.656 0.088 0.128) 0.674 5.041 ( 0.027 -3.282 0.338) 3.299 5.046 ( -0.232 -3.551 0.072) 3.559 5.179 ( 1.273 -0.831 -0.074) 1.523 5.191 ( 1.334 -1.870 -1.048) 2.524 5.217 ( -1.589 -0.849 -0.071) 1.803 5.232 ( -1.746 -2.150 -1.273) 3.048 5.483 ( 0.363 2.538 0.685) 2.654 5.488 ( -0.078 2.341 0.286) 2.359 5.502 ( 0.340 1.044 0.222) 1.120 5.506 ( -0.054 0.361 -0.078) 0.373 9.612 ( 0.233 -0.343 0.188) 0.455 9.617 ( 0.253 -0.831 -0.236) 0.900 9.624 ( -0.857 -0.423 0.166) 0.969 9.629 ( -0.826 -0.939 -0.287) 1.283 10.146 ( 4.422 -0.235 0.476) 4.454 10.166 ( 4.985 -1.715 -1.222) 5.411 10.256 ( -3.157 -1.934 1.479) 3.987 10.291 ( -3.905 -4.932 -1.500) 6.467 10.738 ( 0.439 -0.329 1.313) 1.424 10.749 ( -0.336 -0.215 0.440) 0.594 10.774 ( 1.156 -3.737 0.695) 3.973 10.793 ( -0.506 -4.373 -0.538) 4.435 =================== 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 3/8748 10.0 13.684 21.530 15.041 0.000 0.000 0.000 3/8748 20.0 3.241 5.673 3.942 0.000 0.000 0.000 3/8748 30.0 1.713 3.087 2.036 0.000 0.000 0.000 3/8748 40.0 1.156 2.120 1.357 0.000 0.000 0.000 3/8748 50.0 0.875 1.627 1.020 0.000 0.000 0.000 3/8748 60.0 0.707 1.329 0.820 0.000 0.000 0.000 3/8748 70.0 0.595 1.130 0.688 0.000 0.000 0.000 3/8748 80.0 0.516 0.987 0.594 0.000 0.000 0.000 3/8748 90.0 0.456 0.881 0.524 0.000 0.000 0.000 3/8748 100.0 0.410 0.798 0.470 0.000 0.000 0.000 3/8748 110.0 0.373 0.732 0.426 0.000 0.000 0.000 3/8748 120.0 0.343 0.677 0.391 0.000 0.000 0.000 3/8748 130.0 0.317 0.632 0.361 0.000 0.000 0.000 3/8748 140.0 0.296 0.593 0.336 0.000 0.000 0.000 3/8748 150.0 0.277 0.559 0.314 0.000 0.000 0.000 3/8748 160.0 0.261 0.529 0.295 0.000 0.000 0.000 3/8748 170.0 0.247 0.503 0.278 0.000 0.000 0.000 3/8748 180.0 0.234 0.479 0.263 0.000 0.000 0.000 3/8748 190.0 0.223 0.458 0.250 0.000 0.000 0.000 3/8748 200.0 0.212 0.439 0.238 0.000 0.000 0.000 3/8748 210.0 0.203 0.421 0.227 0.000 0.000 0.000 3/8748 220.0 0.194 0.405 0.217 0.000 0.000 0.000 3/8748 230.0 0.187 0.389 0.208 0.000 0.000 0.000 3/8748 240.0 0.179 0.375 0.200 0.000 0.000 0.000 3/8748 250.0 0.173 0.362 0.192 0.000 0.000 0.000 3/8748 260.0 0.166 0.350 0.185 0.000 0.000 0.000 3/8748 270.0 0.161 0.339 0.179 0.000 0.000 0.000 3/8748 280.0 0.155 0.328 0.172 0.000 0.000 0.000 3/8748 290.0 0.150 0.318 0.167 0.000 0.000 0.000 3/8748 300.0 0.146 0.309 0.161 0.000 0.000 0.000 3/8748 310.0 0.141 0.300 0.156 0.000 0.000 0.000 3/8748 320.0 0.137 0.292 0.152 0.000 0.000 0.000 3/8748 330.0 0.133 0.284 0.147 0.000 0.000 0.000 3/8748 340.0 0.129 0.276 0.143 0.000 0.000 0.000 3/8748 350.0 0.126 0.269 0.139 0.000 0.000 0.000 3/8748 360.0 0.123 0.263 0.135 0.000 0.000 0.000 3/8748 370.0 0.119 0.256 0.132 0.000 0.000 0.000 3/8748 380.0 0.116 0.250 0.128 0.000 0.000 0.000 3/8748 390.0 0.114 0.244 0.125 0.000 0.000 0.000 3/8748 400.0 0.111 0.239 0.122 0.000 0.000 0.000 3/8748 410.0 0.108 0.233 0.119 0.000 0.000 0.000 3/8748 420.0 0.106 0.228 0.117 0.000 0.000 0.000 3/8748 430.0 0.103 0.223 0.114 0.000 0.000 0.000 3/8748 440.0 0.101 0.219 0.111 0.000 0.000 0.000 3/8748 450.0 0.099 0.214 0.109 0.000 0.000 0.000 3/8748 460.0 0.097 0.210 0.107 0.000 0.000 0.000 3/8748 470.0 0.095 0.206 0.104 0.000 0.000 0.000 3/8748 480.0 0.093 0.202 0.102 0.000 0.000 0.000 3/8748 490.0 0.091 0.198 0.100 0.000 0.000 0.000 3/8748 500.0 0.089 0.194 0.098 0.000 0.000 0.000 3/8748 510.0 0.088 0.191 0.096 0.000 0.000 0.000 3/8748 520.0 0.086 0.187 0.095 0.000 0.000 0.000 3/8748 530.0 0.085 0.184 0.093 0.000 0.000 0.000 3/8748 540.0 0.083 0.181 0.091 0.000 0.000 0.000 3/8748 550.0 0.082 0.178 0.090 0.000 0.000 0.000 3/8748 560.0 0.080 0.175 0.088 0.000 0.000 0.000 3/8748 570.0 0.079 0.172 0.086 0.000 0.000 0.000 3/8748 580.0 0.078 0.169 0.085 0.000 0.000 0.000 3/8748 590.0 0.076 0.166 0.084 0.000 0.000 0.000 3/8748 600.0 0.075 0.164 0.082 0.000 0.000 0.000 3/8748 610.0 0.074 0.161 0.081 0.000 0.000 0.000 3/8748 620.0 0.073 0.159 0.080 0.000 0.000 0.000 3/8748 630.0 0.072 0.156 0.078 0.000 0.000 0.000 3/8748 640.0 0.070 0.154 0.077 0.000 0.000 0.000 3/8748 650.0 0.069 0.152 0.076 0.000 0.000 0.000 3/8748 660.0 0.068 0.149 0.075 0.000 0.000 0.000 3/8748 670.0 0.067 0.147 0.074 0.000 0.000 0.000 3/8748 680.0 0.066 0.145 0.073 0.000 0.000 0.000 3/8748 690.0 0.065 0.143 0.072 0.000 0.000 0.000 3/8748 700.0 0.065 0.141 0.071 0.000 0.000 0.000 3/8748 710.0 0.064 0.139 0.070 0.000 0.000 0.000 3/8748 720.0 0.063 0.137 0.069 0.000 0.000 0.000 3/8748 730.0 0.062 0.136 0.068 0.000 0.000 0.000 3/8748 740.0 0.061 0.134 0.067 0.000 0.000 0.000 3/8748 750.0 0.060 0.132 0.066 0.000 0.000 0.000 3/8748 760.0 0.060 0.131 0.065 0.000 0.000 0.000 3/8748 770.0 0.059 0.129 0.064 0.000 0.000 0.000 3/8748 780.0 0.058 0.127 0.064 0.000 0.000 0.000 3/8748 790.0 0.057 0.126 0.063 0.000 0.000 0.000 3/8748 800.0 0.057 0.124 0.062 0.000 0.000 0.000 3/8748 810.0 0.056 0.123 0.061 0.000 0.000 0.000 3/8748 820.0 0.055 0.121 0.060 0.000 0.000 0.000 3/8748 830.0 0.055 0.120 0.060 0.000 0.000 0.000 3/8748 840.0 0.054 0.119 0.059 0.000 0.000 0.000 3/8748 850.0 0.053 0.117 0.058 0.000 0.000 0.000 3/8748 860.0 0.053 0.116 0.058 0.000 0.000 0.000 3/8748 870.0 0.052 0.115 0.057 0.000 0.000 0.000 3/8748 880.0 0.052 0.113 0.056 0.000 0.000 0.000 3/8748 890.0 0.051 0.112 0.056 0.000 0.000 0.000 3/8748 900.0 0.050 0.111 0.055 0.000 0.000 0.000 3/8748 910.0 0.050 0.110 0.055 0.000 0.000 0.000 3/8748 920.0 0.049 0.109 0.054 0.000 0.000 0.000 3/8748 930.0 0.049 0.107 0.053 0.000 0.000 0.000 3/8748 940.0 0.048 0.106 0.053 0.000 0.000 0.000 3/8748 950.0 0.048 0.105 0.052 0.000 0.000 0.000 3/8748 960.0 0.047 0.104 0.052 0.000 0.000 0.000 3/8748 970.0 0.047 0.103 0.051 0.000 0.000 0.000 3/8748 980.0 0.046 0.102 0.051 0.000 0.000 0.000 3/8748 990.0 0.046 0.101 0.050 0.000 0.000 0.000 3/8748 1000.0 0.046 0.100 0.050 0.000 0.000 0.000 3/8748 Thermal conductivity related properties were written into "kappa-m393.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:04:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|