# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/4824053c-c978-432c-84da-c8ad7976aa01/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for K4Sb2O5 / Pnma (62) / materials id 757850](https://mdr.nims.go.jp/datasets/2b3f74f5-651c-4ca8-888a-99f847b11bde) ## Fulltext ----------------------------- ------- calculate fc2 ------- ----------------------------- \_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_ \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_(\_) .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 2.47.1 -------------------------\[time 2026-01-09 00:07:04\]------------------------- 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: \[1 2 1\] Primitive matrix: \[1. 0. 0.\] \[0. 1. 0.\] \[0. 0. 1.\] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 18.274841150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.382736840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.897986120000000 Atomic positions (fractional): \*1 K 0.84707286776525 0.25000000000000 0.62446627821279 39.098 \*2 K 0.98512054505213 0.75000000000000 0.62460996003031 39.098 \*3 K 0.65109220675514 0.75000000000000 0.62554148704932 39.098 \*4 K 0.51273235890496 0.25000000000000 0.62540951501458 39.098 5 K 0.01273235890496 0.25000000000000 0.87459048498542 39.098 6 K 0.15109220675514 0.75000000000000 0.87445851295068 39.098 7 K 0.34707286776525 0.25000000000000 0.87553372178721 39.098 8 K 0.48512054505213 0.75000000000000 0.87539003996969 39.098 9 K 0.84890779324486 0.25000000000000 0.12554148704932 39.098 10 K 0.98726764109504 0.75000000000000 0.12540951501458 39.098 11 K 0.65292713223475 0.75000000000000 0.12446627821279 39.098 12 K 0.51487945494787 0.25000000000000 0.12460996003031 39.098 13 K 0.34890779324486 0.25000000000000 0.37445851295068 39.098 14 K 0.48726764109504 0.75000000000000 0.37459048498542 39.098 15 K 0.15292713223475 0.75000000000000 0.37553372178721 39.098 16 K 0.01487945494787 0.25000000000000 0.37539003996969 39.098 \*17 Sb 0.16771743411436 0.25000000000000 0.62245739994989 121.760 \*18 Sb 0.33207487187869 0.75000000000000 0.62772155109221 121.760 19 Sb 0.83207487187869 0.75000000000000 0.87227844890779 121.760 20 Sb 0.66771743411436 0.25000000000000 0.87754260005011 121.760 21 Sb 0.16792512812131 0.25000000000000 0.12772155109221 121.760 22 Sb 0.33228256588564 0.75000000000000 0.12245739994988 121.760 23 Sb 0.66792512812131 0.25000000000000 0.37227844890779 121.760 24 Sb 0.83228256588564 0.75000000000000 0.37754260005011 121.760 \*25 O 0.80222102672596 0.75000000000000 0.62488821841742 15.999 \*26 O 0.09823737168197 0.47816077484731 0.62472159861530 15.999 \*27 O 0.40156238716735 0.52191607916268 0.62522927299281 15.999 28 O 0.09823737168197 0.02183922515269 0.62472159861530 15.999 29 O 0.40156238716735 0.97808392083732 0.62522927299281 15.999 30 O 0.30222102672596 0.75000000000000 0.87511178158258 15.999 31 O 0.59823737168198 0.02183922515269 0.87527840138470 15.999 32 O 0.59823737168198 0.47816077484731 0.87527840138470 15.999 33 O 0.90156238716735 0.97808392083732 0.87477072700719 15.999 34 O 0.90156238716735 0.52191607916268 0.87477072700719 15.999 35 O 0.40176262831802 0.52183922515269 0.12472159861530 15.999 36 O 0.09843761283265 0.02191607916268 0.12522927299281 15.999 37 O 0.09843761283265 0.47808392083732 0.12522927299281 15.999 38 O 0.40176262831802 0.97816077484731 0.12472159861530 15.999 39 O 0.69777897327404 0.25000000000000 0.12488821841742 15.999 40 O 0.59843761283265 0.02191607916268 0.37477072700719 15.999 41 O 0.59843761283265 0.47808392083732 0.37477072700719 15.999 42 O 0.90176262831802 0.52183922515269 0.37527840138470 15.999 43 O 0.90176262831802 0.97816077484731 0.37527840138470 15.999 44 O 0.19777897327404 0.25000000000000 0.37511178158259 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 18.274841150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.382736840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.897986120000000 Atomic positions (fractional): \*1 K 0.84707286776525 0.25000000000000 0.62446627821279 39.098 \> 1 \*2 K 0.98512054505213 0.75000000000000 0.62460996003031 39.098 \> 2 \*3 K 0.65109220675514 0.75000000000000 0.62554148704932 39.098 \> 3 \*4 K 0.51273235890496 0.25000000000000 0.62540951501458 39.098 \> 4 5 K 0.01273235890496 0.25000000000000 0.87459048498542 39.098 \> 5 6 K 0.15109220675514 0.75000000000000 0.87445851295068 39.098 \> 6 7 K 0.34707286776525 0.25000000000000 0.87553372178721 39.098 \> 7 8 K 0.48512054505213 0.75000000000000 0.87539003996969 39.098 \> 8 9 K 0.84890779324486 0.25000000000000 0.12554148704932 39.098 \> 9 10 K 0.98726764109504 0.75000000000000 0.12540951501458 39.098 \> 10 11 K 0.65292713223475 0.75000000000000 0.12446627821279 39.098 \> 11 12 K 0.51487945494787 0.25000000000000 0.12460996003031 39.098 \> 12 13 K 0.34890779324486 0.25000000000000 0.37445851295068 39.098 \> 13 14 K 0.48726764109504 0.75000000000000 0.37459048498542 39.098 \> 14 15 K 0.15292713223475 0.75000000000000 0.37553372178721 39.098 \> 15 16 K 0.01487945494787 0.25000000000000 0.37539003996969 39.098 \> 16 \*17 Sb 0.16771743411436 0.25000000000000 0.62245739994989 121.760 \> 17 \*18 Sb 0.33207487187869 0.75000000000000 0.62772155109221 121.760 \> 18 19 Sb 0.83207487187869 0.75000000000000 0.87227844890779 121.760 \> 19 20 Sb 0.66771743411436 0.25000000000000 0.87754260005011 121.760 \> 20 21 Sb 0.16792512812131 0.25000000000000 0.12772155109221 121.760 \> 21 22 Sb 0.33228256588564 0.75000000000000 0.12245739994988 121.760 \> 22 23 Sb 0.66792512812131 0.25000000000000 0.37227844890779 121.760 \> 23 24 Sb 0.83228256588564 0.75000000000000 0.37754260005011 121.760 \> 24 \*25 O 0.80222102672596 0.75000000000000 0.62488821841742 15.999 \> 25 \*26 O 0.09823737168197 0.47816077484731 0.62472159861530 15.999 \> 26 \*27 O 0.40156238716735 0.52191607916268 0.62522927299281 15.999 \> 27 28 O 0.09823737168197 0.02183922515269 0.62472159861530 15.999 \> 28 29 O 0.40156238716735 0.97808392083732 0.62522927299281 15.999 \> 29 30 O 0.30222102672596 0.75000000000000 0.87511178158258 15.999 \> 30 31 O 0.59823737168198 0.02183922515269 0.87527840138470 15.999 \> 31 32 O 0.59823737168198 0.47816077484731 0.87527840138470 15.999 \> 32 33 O 0.90156238716735 0.97808392083732 0.87477072700719 15.999 \> 33 34 O 0.90156238716735 0.52191607916268 0.87477072700719 15.999 \> 34 35 O 0.40176262831802 0.52183922515269 0.12472159861530 15.999 \> 35 36 O 0.09843761283265 0.02191607916268 0.12522927299281 15.999 \> 36 37 O 0.09843761283265 0.47808392083732 0.12522927299281 15.999 \> 37 38 O 0.40176262831802 0.97816077484731 0.12472159861530 15.999 \> 38 39 O 0.69777897327404 0.25000000000000 0.12488821841742 15.999 \> 39 40 O 0.59843761283265 0.02191607916268 0.37477072700719 15.999 \> 40 41 O 0.59843761283265 0.47808392083732 0.37477072700719 15.999 \> 41 42 O 0.90176262831802 0.52183922515269 0.37527840138470 15.999 \> 42 43 O 0.90176262831802 0.97816077484731 0.37527840138470 15.999 \> 43 44 O 0.19777897327404 0.25000000000000 0.37511178158259 15.999 \> 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.274841150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.765473679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.897986120000000 Atomic positions (fractional): \*1 K 0.84707286776525 0.12500000000000 0.62446627821279 39.098 \> 1 2 K 0.84707286776525 0.62500000000000 0.62446627821279 39.098 \> 1 \*3 K 0.98512054505213 0.37500000000000 0.62460996003031 39.098 \> 2 4 K 0.98512054505213 0.87500000000000 0.62460996003031 39.098 \> 2 \*5 K 0.65109220675514 0.37500000000000 0.62554148704932 39.098 \> 3 6 K 0.65109220675514 0.87500000000000 0.62554148704932 39.098 \> 3 \*7 K 0.51273235890496 0.12500000000000 0.62540951501458 39.098 \> 4 8 K 0.51273235890496 0.62500000000000 0.62540951501458 39.098 \> 4 9 K 0.01273235890496 0.12500000000000 0.87459048498542 39.098 \> 5 10 K 0.01273235890496 0.62500000000000 0.87459048498542 39.098 \> 5 11 K 0.15109220675514 0.37500000000000 0.87445851295068 39.098 \> 6 12 K 0.15109220675514 0.87500000000000 0.87445851295068 39.098 \> 6 13 K 0.34707286776525 0.12500000000000 0.87553372178721 39.098 \> 7 14 K 0.34707286776525 0.62500000000000 0.87553372178721 39.098 \> 7 15 K 0.48512054505213 0.37500000000000 0.87539003996969 39.098 \> 8 16 K 0.48512054505213 0.87500000000000 0.87539003996969 39.098 \> 8 17 K 0.84890779324486 0.12500000000000 0.12554148704932 39.098 \> 9 18 K 0.84890779324486 0.62500000000000 0.12554148704932 39.098 \> 9 19 K 0.98726764109504 0.37500000000000 0.12540951501458 39.098 \> 10 20 K 0.98726764109504 0.87500000000000 0.12540951501458 39.098 \> 10 21 K 0.65292713223475 0.37500000000000 0.12446627821279 39.098 \> 11 22 K 0.65292713223475 0.87500000000000 0.12446627821279 39.098 \> 11 23 K 0.51487945494787 0.12500000000000 0.12460996003031 39.098 \> 12 24 K 0.51487945494787 0.62500000000000 0.12460996003031 39.098 \> 12 25 K 0.34890779324486 0.12500000000000 0.37445851295068 39.098 \> 13 26 K 0.34890779324486 0.62500000000000 0.37445851295068 39.098 \> 13 27 K 0.48726764109504 0.37500000000000 0.37459048498542 39.098 \> 14 28 K 0.48726764109504 0.87500000000000 0.37459048498542 39.098 \> 14 29 K 0.15292713223475 0.37500000000000 0.37553372178721 39.098 \> 15 30 K 0.15292713223475 0.87500000000000 0.37553372178721 39.098 \> 15 31 K 0.01487945494787 0.12500000000000 0.37539003996969 39.098 \> 16 32 K 0.01487945494787 0.62500000000000 0.37539003996969 39.098 \> 16 \*33 Sb 0.16771743411436 0.12500000000000 0.62245739994989 121.760 \> 17 34 Sb 0.16771743411436 0.62500000000000 0.62245739994989 121.760 \> 17 \*35 Sb 0.33207487187869 0.37500000000000 0.62772155109221 121.760 \> 18 36 Sb 0.33207487187869 0.87500000000000 0.62772155109221 121.760 \> 18 37 Sb 0.83207487187869 0.37500000000000 0.87227844890779 121.760 \> 19 38 Sb 0.83207487187869 0.87500000000000 0.87227844890779 121.760 \> 19 39 Sb 0.66771743411436 0.12500000000000 0.87754260005011 121.760 \> 20 40 Sb 0.66771743411436 0.62500000000000 0.87754260005011 121.760 \> 20 41 Sb 0.16792512812131 0.12500000000000 0.12772155109221 121.760 \> 21 42 Sb 0.16792512812131 0.62500000000000 0.12772155109221 121.760 \> 21 43 Sb 0.33228256588564 0.37500000000000 0.12245739994988 121.760 \> 22 44 Sb 0.33228256588564 0.87500000000000 0.12245739994988 121.760 \> 22 45 Sb 0.66792512812131 0.12500000000000 0.37227844890779 121.760 \> 23 46 Sb 0.66792512812131 0.62500000000000 0.37227844890779 121.760 \> 23 47 Sb 0.83228256588564 0.37500000000000 0.37754260005011 121.760 \> 24 48 Sb 0.83228256588564 0.87500000000000 0.37754260005011 121.760 \> 24 \*49 O 0.80222102672596 0.37500000000000 0.62488821841742 15.999 \> 25 50 O 0.80222102672596 0.87500000000000 0.62488821841742 15.999 \> 25 \*51 O 0.09823737168197 0.23908038742366 0.62472159861530 15.999 \> 26 52 O 0.09823737168197 0.73908038742366 0.62472159861530 15.999 \> 26 \*53 O 0.40156238716735 0.26095803958134 0.62522927299281 15.999 \> 27 54 O 0.40156238716735 0.76095803958134 0.62522927299281 15.999 \> 27 55 O 0.09823737168197 0.01091961257634 0.62472159861530 15.999 \> 28 56 O 0.09823737168197 0.51091961257634 0.62472159861530 15.999 \> 28 57 O 0.40156238716735 0.48904196041866 0.62522927299281 15.999 \> 29 58 O 0.40156238716735 0.98904196041866 0.62522927299281 15.999 \> 29 59 O 0.30222102672596 0.37500000000000 0.87511178158258 15.999 \> 30 60 O 0.30222102672596 0.87500000000000 0.87511178158258 15.999 \> 30 61 O 0.59823737168198 0.01091961257634 0.87527840138470 15.999 \> 31 62 O 0.59823737168198 0.51091961257634 0.87527840138470 15.999 \> 31 63 O 0.59823737168198 0.23908038742366 0.87527840138470 15.999 \> 32 64 O 0.59823737168198 0.73908038742366 0.87527840138470 15.999 \> 32 65 O 0.90156238716735 0.48904196041866 0.87477072700719 15.999 \> 33 66 O 0.90156238716735 0.98904196041866 0.87477072700719 15.999 \> 33 67 O 0.90156238716735 0.26095803958134 0.87477072700719 15.999 \> 34 68 O 0.90156238716735 0.76095803958134 0.87477072700719 15.999 \> 34 69 O 0.40176262831802 0.26091961257634 0.12472159861530 15.999 \> 35 70 O 0.40176262831802 0.76091961257634 0.12472159861530 15.999 \> 35 71 O 0.09843761283265 0.01095803958134 0.12522927299281 15.999 \> 36 72 O 0.09843761283265 0.51095803958134 0.12522927299281 15.999 \> 36 73 O 0.09843761283265 0.23904196041866 0.12522927299281 15.999 \> 37 74 O 0.09843761283265 0.73904196041866 0.12522927299281 15.999 \> 37 75 O 0.40176262831802 0.48908038742366 0.12472159861530 15.999 \> 38 76 O 0.40176262831802 0.98908038742366 0.12472159861530 15.999 \> 38 77 O 0.69777897327404 0.12500000000000 0.12488821841742 15.999 \> 39 78 O 0.69777897327404 0.62500000000000 0.12488821841742 15.999 \> 39 79 O 0.59843761283265 0.01095803958134 0.37477072700719 15.999 \> 40 80 O 0.59843761283265 0.51095803958134 0.37477072700719 15.999 \> 40 81 O 0.59843761283265 0.23904196041866 0.37477072700719 15.999 \> 41 82 O 0.59843761283265 0.73904196041866 0.37477072700719 15.999 \> 41 83 O 0.90176262831802 0.26091961257634 0.37527840138470 15.999 \> 42 84 O 0.90176262831802 0.76091961257634 0.37527840138470 15.999 \> 42 85 O 0.90176262831802 0.48908038742366 0.37527840138470 15.999 \> 43 86 O 0.90176262831802 0.98908038742366 0.37527840138470 15.999 \> 43 87 O 0.19777897327404 0.12500000000000 0.37511178158259 15.999 \> 44 88 O 0.19777897327404 0.62500000000000 0.37511178158259 15.999 \> 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy\_mlp\_eval\_fc2\_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0883477 0.0000000 0.0000000 0.0000000 3.2077888 0.0000000 0.0000000 0.0000000 4.0027802 -------------------------- Born effective charges -------------------------- 1 K 0.8920358 0.0000000 -0.0017584 0.0000000 1.4253367 -0.0000000 -0.0066653 0.0000000 1.1054271 2 K 1.4870898 0.0000000 -0.0046327 0.0000000 1.0560209 -0.0000000 -0.0574164 0.0000000 0.9747272 3 K 1.0194843 0.0000000 -0.0019248 0.0000000 1.3722211 -0.0000000 -0.0075244 0.0000000 1.3341866 4 K 1.4748312 0.0000000 -0.0046394 0.0000000 1.0843737 -0.0000000 -0.0558855 0.0000000 1.1374814 5 K 1.4748312 0.0000000 0.0046394 0.0000000 1.0843737 -0.0000000 0.0558855 0.0000000 1.1374814 6 K 1.0194843 0.0000000 0.0019248 0.0000000 1.3722211 -0.0000000 0.0075244 0.0000000 1.3341866 7 K 0.8920358 0.0000000 0.0017584 0.0000000 1.4253367 -0.0000000 0.0066653 0.0000000 1.1054271 8 K 1.4870898 0.0000000 0.0046327 0.0000000 1.0560209 -0.0000000 0.0574164 0.0000000 0.9747272 9 K 1.0194843 0.0000000 0.0019248 0.0000000 1.3722211 -0.0000000 0.0075244 0.0000000 1.3341866 10 K 1.4748312 0.0000000 0.0046394 0.0000000 1.0843737 -0.0000000 0.0558855 0.0000000 1.1374814 11 K 0.8920358 0.0000000 0.0017584 0.0000000 1.4253367 -0.0000000 0.0066653 0.0000000 1.1054271 12 K 1.4870898 0.0000000 0.0046327 0.0000000 1.0560209 -0.0000000 0.0574164 0.0000000 0.9747272 13 K 1.0194843 0.0000000 -0.0019248 0.0000000 1.3722211 -0.0000000 -0.0075244 0.0000000 1.3341866 14 K 1.4748312 0.0000000 -0.0046394 0.0000000 1.0843737 -0.0000000 -0.0558855 0.0000000 1.1374814 15 K 0.8920358 0.0000000 -0.0017584 0.0000000 1.4253367 -0.0000000 -0.0066653 0.0000000 1.1054271 16 K 1.4870898 0.0000000 -0.0046327 0.0000000 1.0560209 -0.0000000 -0.0574164 0.0000000 0.9747272 17 Sb 1.5186587 0.0000000 -0.1946939 0.0000000 2.0544207 -0.0000000 -0.5130959 0.0000000 2.3821834 18 Sb 1.5222121 0.0000000 -0.1899387 0.0000000 2.0603350 -0.0000000 -0.5134838 0.0000000 2.3988498 19 Sb 1.5222121 0.0000000 0.1899387 0.0000000 2.0603350 -0.0000000 0.5134838 0.0000000 2.3988498 20 Sb 1.5186587 0.0000000 0.1946939 0.0000000 2.0544207 -0.0000000 0.5130959 0.0000000 2.3821834 21 Sb 1.5222121 0.0000000 0.1899387 0.0000000 2.0603350 -0.0000000 0.5134838 0.0000000 2.3988498 22 Sb 1.5186587 0.0000000 0.1946939 0.0000000 2.0544207 -0.0000000 0.5130959 0.0000000 2.3821834 23 Sb 1.5222121 0.0000000 -0.1899387 0.0000000 2.0603350 -0.0000000 -0.5134838 0.0000000 2.3988498 24 Sb 1.5186587 0.0000000 -0.1946939 0.0000000 2.0544207 -0.0000000 -0.5130959 0.0000000 2.3821834 25 O -1.0933512 0.0000000 0.0055358 0.0000000 -0.9226451 -0.0000000 0.0064485 0.0000000 -4.6339261 26 O -1.7023478 0.3639636 -0.0995633 0.8077150 -2.0291226 0.0864179 0.2170166 -0.3195279 -1.1575358 27 O -1.7081325 0.3766606 -0.0991274 0.8139758 -2.0359090 0.0855540 0.2219604 -0.3232550 -1.1919289 28 O -1.7023478 -0.3639636 -0.0995633 -0.8077150 -2.0291226 -0.0864179 0.2170166 0.3195279 -1.1575358 29 O -1.7081325 -0.3766606 -0.0991274 -0.8139758 -2.0359090 -0.0855540 0.2219604 0.3232550 -1.1919289 30 O -1.0933512 0.0000000 -0.0055358 0.0000000 -0.9226451 -0.0000000 -0.0064485 0.0000000 -4.6339261 31 O -1.7023478 -0.3639636 0.0995633 -0.8077150 -2.0291226 0.0864179 -0.2170166 -0.3195279 -1.1575358 32 O -1.7023478 0.3639636 0.0995633 0.8077150 -2.0291226 -0.0864179 -0.2170166 0.3195279 -1.1575358 33 O -1.7081325 -0.3766606 0.0991274 -0.8139758 -2.0359090 0.0855540 -0.2219604 -0.3232550 -1.1919289 34 O -1.7081325 0.3766606 0.0991274 0.8139758 -2.0359090 -0.0855540 -0.2219604 0.3232550 -1.1919289 35 O -1.7023478 0.3639636 0.0995633 0.8077150 -2.0291226 -0.0864179 -0.2170166 0.3195279 -1.1575358 36 O -1.7081325 -0.3766606 0.0991274 -0.8139758 -2.0359090 0.0855540 -0.2219604 -0.3232550 -1.1919289 37 O -1.7081325 0.3766606 0.0991274 0.8139758 -2.0359090 -0.0855540 -0.2219604 0.3232550 -1.1919289 38 O -1.7023478 -0.3639636 0.0995633 -0.8077150 -2.0291226 0.0864179 -0.2170166 -0.3195279 -1.1575358 39 O -1.0933512 0.0000000 -0.0055358 0.0000000 -0.9226451 -0.0000000 -0.0064485 0.0000000 -4.6339261 40 O -1.7081325 -0.3766606 -0.0991274 -0.8139758 -2.0359090 -0.0855540 0.2219604 0.3232550 -1.1919289 41 O -1.7081325 0.3766606 -0.0991274 0.8139758 -2.0359090 0.0855540 0.2219604 -0.3232550 -1.1919289 42 O -1.7023478 0.3639636 -0.0995633 0.8077150 -2.0291226 0.0864179 0.2170166 -0.3195279 -1.1575358 43 O -1.7023478 -0.3639636 -0.0995633 -0.8077150 -2.0291226 -0.0864179 0.2170166 0.3195279 -1.1575358 44 O -1.0933512 0.0000000 0.0055358 0.0000000 -0.9226451 -0.0000000 0.0064485 0.0000000 -4.6339261 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected\_components. Rank of projector: 2326 Number of blocks in projector: 2326 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: 582 Use submatrix version of eigh solver. (1) Block: 582 / 582 (2) Block: 250 / 582 (2) 232 eigenvectors found. (2) Block: 500 / 582 (2) 232 eigenvectors found. (2) Block: 582 / 582 (2) 66 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh\_solver\_block: 2 / 6 --- Block\_size: 386 Use standard eigh solver. --- Eigsh\_solver\_block: 3 / 6 --- Block\_size: 386 Use standard eigh solver. --- Eigsh\_solver\_block: 4 / 6 --- Block\_size: 324 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: - (2326, 2273), data: False \|-- (324, 315), data: True \|-- (324, 315), data: True \|-- (324, 315), data: True \|-- (386, 382), data: True \|-- (386, 382), data: True \|-- (582, 564), data: False \|-- (582, 564), data: False \|-- (582, 34), data: (582, 52) @ (52, 34) \|-- (82, 66), data: True \|-- (250, 232), data: True \|-- (250, 232), data: True ----- Solver\_atoms: 1 -- 88 / 88 Time (Solver\_compr\_matrix\_reshape): 0.002 Solver\_block: 100 / 720 - Time: 0.571 Solver\_block: 200 / 720 - Time: 0.484 Solver\_block: 300 / 720 - Time: 0.488 Solver\_block: 400 / 720 - Time: 0.486 Solver\_block: 500 / 720 - Time: 0.485 Solver\_block: 600 / 720 - Time: 0.485 Solver\_block: 700 / 720 - Time: 0.484 Solver\_block: 720 / 720 - Time: 0.203 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.768 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected\_components. Rank of projector: 2326 Number of blocks in projector: 2326 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: 582 Use submatrix version of eigh solver. (1) Block: 582 / 582 (2) Block: 250 / 582 (2) 232 eigenvectors found. (2) Block: 500 / 582 (2) 232 eigenvectors found. (2) Block: 582 / 582 (2) 66 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh\_solver\_block: 2 / 6 --- Block\_size: 386 Use standard eigh solver. --- Eigsh\_solver\_block: 3 / 6 --- Block\_size: 386 Use standard eigh solver. --- Eigsh\_solver\_block: 4 / 6 --- Block\_size: 324 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: - (2326, 2273), data: False \|-- (324, 315), data: True \|-- (324, 315), data: True \|-- (324, 315), data: True \|-- (386, 382), data: True \|-- (386, 382), data: True \|-- (582, 564), data: False \|-- (582, 564), data: False \|-- (582, 34), data: (582, 52) @ (52, 34) \|-- (82, 66), data: True \|-- (250, 232), data: True \|-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force\_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE\_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------\[time 2026-01-09 00:07:32\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\| ---------------------------- ------ calculate fc3 ------- ---------------------------- \_ \_\_\_\_\_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_\|\_\_\_ / \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \|\_ \\\| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\_\_) \| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_/\_\_\_\_/\| .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 3.23.0 -------------------------\[time 2026-01-09 00:07:32\]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py\_mlp\_eval\_fc3\_disp.yaml.xz". Supercell (dim): \[1 2 1\] Primitive matrix: \[1. 0. 0.\] \[0. 1. 0.\] \[0. 0. 1.\] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 18.274841150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.382736840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.897986120000000 Atomic positions (fractional): 1 K 0.84707286776525 0.25000000000000 0.62446627821279 39.098 2 K 0.98512054505213 0.75000000000000 0.62460996003031 39.098 3 K 0.65109220675514 0.75000000000000 0.62554148704932 39.098 4 K 0.51273235890496 0.25000000000000 0.62540951501458 39.098 5 K 0.01273235890496 0.25000000000000 0.87459048498542 39.098 6 K 0.15109220675514 0.75000000000000 0.87445851295068 39.098 7 K 0.34707286776525 0.25000000000000 0.87553372178721 39.098 8 K 0.48512054505213 0.75000000000000 0.87539003996969 39.098 9 K 0.84890779324486 0.25000000000000 0.12554148704932 39.098 10 K 0.98726764109504 0.75000000000000 0.12540951501458 39.098 11 K 0.65292713223475 0.75000000000000 0.12446627821279 39.098 12 K 0.51487945494787 0.25000000000000 0.12460996003031 39.098 13 K 0.34890779324486 0.25000000000000 0.37445851295068 39.098 14 K 0.48726764109504 0.75000000000000 0.37459048498542 39.098 15 K 0.15292713223475 0.75000000000000 0.37553372178721 39.098 16 K 0.01487945494787 0.25000000000000 0.37539003996969 39.098 17 Sb 0.16771743411436 0.25000000000000 0.62245739994989 121.760 18 Sb 0.33207487187869 0.75000000000000 0.62772155109221 121.760 19 Sb 0.83207487187869 0.75000000000000 0.87227844890779 121.760 20 Sb 0.66771743411436 0.25000000000000 0.87754260005011 121.760 21 Sb 0.16792512812131 0.25000000000000 0.12772155109221 121.760 22 Sb 0.33228256588564 0.75000000000000 0.12245739994988 121.760 23 Sb 0.66792512812131 0.25000000000000 0.37227844890779 121.760 24 Sb 0.83228256588564 0.75000000000000 0.37754260005011 121.760 25 O 0.80222102672596 0.75000000000000 0.62488821841742 15.999 26 O 0.09823737168197 0.47816077484731 0.62472159861530 15.999 27 O 0.40156238716735 0.52191607916268 0.62522927299281 15.999 28 O 0.09823737168197 0.02183922515269 0.62472159861530 15.999 29 O 0.40156238716735 0.97808392083732 0.62522927299281 15.999 30 O 0.30222102672596 0.75000000000000 0.87511178158258 15.999 31 O 0.59823737168198 0.02183922515269 0.87527840138470 15.999 32 O 0.59823737168198 0.47816077484731 0.87527840138470 15.999 33 O 0.90156238716735 0.97808392083732 0.87477072700719 15.999 34 O 0.90156238716735 0.52191607916268 0.87477072700719 15.999 35 O 0.40176262831802 0.52183922515269 0.12472159861530 15.999 36 O 0.09843761283265 0.02191607916268 0.12522927299281 15.999 37 O 0.09843761283265 0.47808392083732 0.12522927299281 15.999 38 O 0.40176262831802 0.97816077484731 0.12472159861530 15.999 39 O 0.69777897327404 0.25000000000000 0.12488821841742 15.999 40 O 0.59843761283265 0.02191607916268 0.37477072700719 15.999 41 O 0.59843761283265 0.47808392083732 0.37477072700719 15.999 42 O 0.90176262831802 0.52183922515269 0.37527840138470 15.999 43 O 0.90176262831802 0.97816077484731 0.37527840138470 15.999 44 O 0.19777897327404 0.25000000000000 0.37511178158259 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.274841150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.765473679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.897986120000000 Atomic positions (fractional): 1 K 0.84707286776525 0.12500000000000 0.62446627821279 39.098 \> 1 2 K 0.84707286776525 0.62500000000000 0.62446627821279 39.098 \> 1 3 K 0.98512054505213 0.37500000000000 0.62460996003031 39.098 \> 3 4 K 0.98512054505213 0.87500000000000 0.62460996003031 39.098 \> 3 5 K 0.65109220675514 0.37500000000000 0.62554148704932 39.098 \> 5 6 K 0.65109220675514 0.87500000000000 0.62554148704932 39.098 \> 5 7 K 0.51273235890496 0.12500000000000 0.62540951501458 39.098 \> 7 8 K 0.51273235890496 0.62500000000000 0.62540951501458 39.098 \> 7 9 K 0.01273235890496 0.12500000000000 0.87459048498542 39.098 \> 9 10 K 0.01273235890496 0.62500000000000 0.87459048498542 39.098 \> 9 11 K 0.15109220675514 0.37500000000000 0.87445851295068 39.098 \> 11 12 K 0.15109220675514 0.87500000000000 0.87445851295068 39.098 \> 11 13 K 0.34707286776525 0.12500000000000 0.87553372178721 39.098 \> 13 14 K 0.34707286776525 0.62500000000000 0.87553372178721 39.098 \> 13 15 K 0.48512054505213 0.37500000000000 0.87539003996969 39.098 \> 15 16 K 0.48512054505213 0.87500000000000 0.87539003996969 39.098 \> 15 17 K 0.84890779324486 0.12500000000000 0.12554148704932 39.098 \> 17 18 K 0.84890779324486 0.62500000000000 0.12554148704932 39.098 \> 17 19 K 0.98726764109504 0.37500000000000 0.12540951501458 39.098 \> 19 20 K 0.98726764109504 0.87500000000000 0.12540951501458 39.098 \> 19 21 K 0.65292713223475 0.37500000000000 0.12446627821279 39.098 \> 21 22 K 0.65292713223475 0.87500000000000 0.12446627821279 39.098 \> 21 23 K 0.51487945494787 0.12500000000000 0.12460996003031 39.098 \> 23 24 K 0.51487945494787 0.62500000000000 0.12460996003031 39.098 \> 23 25 K 0.34890779324486 0.12500000000000 0.37445851295068 39.098 \> 25 26 K 0.34890779324486 0.62500000000000 0.37445851295068 39.098 \> 25 27 K 0.48726764109504 0.37500000000000 0.37459048498542 39.098 \> 27 28 K 0.48726764109504 0.87500000000000 0.37459048498542 39.098 \> 27 29 K 0.15292713223475 0.37500000000000 0.37553372178721 39.098 \> 29 30 K 0.15292713223475 0.87500000000000 0.37553372178721 39.098 \> 29 31 K 0.01487945494787 0.12500000000000 0.37539003996969 39.098 \> 31 32 K 0.01487945494787 0.62500000000000 0.37539003996969 39.098 \> 31 33 Sb 0.16771743411436 0.12500000000000 0.62245739994989 121.760 \> 33 34 Sb 0.16771743411436 0.62500000000000 0.62245739994989 121.760 \> 33 35 Sb 0.33207487187869 0.37500000000000 0.62772155109221 121.760 \> 35 36 Sb 0.33207487187869 0.87500000000000 0.62772155109221 121.760 \> 35 37 Sb 0.83207487187869 0.37500000000000 0.87227844890779 121.760 \> 37 38 Sb 0.83207487187869 0.87500000000000 0.87227844890779 121.760 \> 37 39 Sb 0.66771743411436 0.12500000000000 0.87754260005011 121.760 \> 39 40 Sb 0.66771743411436 0.62500000000000 0.87754260005011 121.760 \> 39 41 Sb 0.16792512812131 0.12500000000000 0.12772155109221 121.760 \> 41 42 Sb 0.16792512812131 0.62500000000000 0.12772155109221 121.760 \> 41 43 Sb 0.33228256588564 0.37500000000000 0.12245739994988 121.760 \> 43 44 Sb 0.33228256588564 0.87500000000000 0.12245739994988 121.760 \> 43 45 Sb 0.66792512812131 0.12500000000000 0.37227844890779 121.760 \> 45 46 Sb 0.66792512812131 0.62500000000000 0.37227844890779 121.760 \> 45 47 Sb 0.83228256588564 0.37500000000000 0.37754260005011 121.760 \> 47 48 Sb 0.83228256588564 0.87500000000000 0.37754260005011 121.760 \> 47 49 O 0.80222102672596 0.37500000000000 0.62488821841742 15.999 \> 49 50 O 0.80222102672596 0.87500000000000 0.62488821841742 15.999 \> 49 51 O 0.09823737168197 0.23908038742366 0.62472159861530 15.999 \> 51 52 O 0.09823737168197 0.73908038742366 0.62472159861530 15.999 \> 51 53 O 0.40156238716735 0.26095803958134 0.62522927299281 15.999 \> 53 54 O 0.40156238716735 0.76095803958134 0.62522927299281 15.999 \> 53 55 O 0.09823737168197 0.01091961257634 0.62472159861530 15.999 \> 55 56 O 0.09823737168197 0.51091961257634 0.62472159861530 15.999 \> 55 57 O 0.40156238716735 0.48904196041866 0.62522927299281 15.999 \> 57 58 O 0.40156238716735 0.98904196041866 0.62522927299281 15.999 \> 57 59 O 0.30222102672596 0.37500000000000 0.87511178158258 15.999 \> 59 60 O 0.30222102672596 0.87500000000000 0.87511178158258 15.999 \> 59 61 O 0.59823737168198 0.01091961257634 0.87527840138470 15.999 \> 61 62 O 0.59823737168198 0.51091961257634 0.87527840138470 15.999 \> 61 63 O 0.59823737168198 0.23908038742366 0.87527840138470 15.999 \> 63 64 O 0.59823737168198 0.73908038742366 0.87527840138470 15.999 \> 63 65 O 0.90156238716735 0.48904196041866 0.87477072700719 15.999 \> 65 66 O 0.90156238716735 0.98904196041866 0.87477072700719 15.999 \> 65 67 O 0.90156238716735 0.26095803958134 0.87477072700719 15.999 \> 67 68 O 0.90156238716735 0.76095803958134 0.87477072700719 15.999 \> 67 69 O 0.40176262831802 0.26091961257634 0.12472159861530 15.999 \> 69 70 O 0.40176262831802 0.76091961257634 0.12472159861530 15.999 \> 69 71 O 0.09843761283265 0.01095803958134 0.12522927299281 15.999 \> 71 72 O 0.09843761283265 0.51095803958134 0.12522927299281 15.999 \> 71 73 O 0.09843761283265 0.23904196041866 0.12522927299281 15.999 \> 73 74 O 0.09843761283265 0.73904196041866 0.12522927299281 15.999 \> 73 75 O 0.40176262831802 0.48908038742366 0.12472159861530 15.999 \> 75 76 O 0.40176262831802 0.98908038742366 0.12472159861530 15.999 \> 75 77 O 0.69777897327404 0.12500000000000 0.12488821841742 15.999 \> 77 78 O 0.69777897327404 0.62500000000000 0.12488821841742 15.999 \> 77 79 O 0.59843761283265 0.01095803958134 0.37477072700719 15.999 \> 79 80 O 0.59843761283265 0.51095803958134 0.37477072700719 15.999 \> 79 81 O 0.59843761283265 0.23904196041866 0.37477072700719 15.999 \> 81 82 O 0.59843761283265 0.73904196041866 0.37477072700719 15.999 \> 81 83 O 0.90176262831802 0.26091961257634 0.37527840138470 15.999 \> 83 84 O 0.90176262831802 0.76091961257634 0.37527840138470 15.999 \> 83 85 O 0.90176262831802 0.48908038742366 0.37527840138470 15.999 \> 85 86 O 0.90176262831802 0.98908038742366 0.37527840138470 15.999 \> 85 87 O 0.19777897327404 0.12500000000000 0.37511178158259 15.999 \> 87 88 O 0.19777897327404 0.62500000000000 0.37511178158259 15.999 \> 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py\_mlp\_eval\_fc3\_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0883477 0.0000000 0.0000000 0.0000000 3.2077888 0.0000000 0.0000000 0.0000000 4.0027802 -------------------------- Born effective charges -------------------------- 1 K 0.8920358 0.0000000 -0.0017584 0.0000000 1.4253367 -0.0000000 -0.0066653 0.0000000 1.1054271 2 K 1.4870898 0.0000000 -0.0046327 0.0000000 1.0560209 -0.0000000 -0.0574164 0.0000000 0.9747272 3 K 1.0194843 0.0000000 -0.0019248 0.0000000 1.3722211 -0.0000000 -0.0075244 0.0000000 1.3341866 4 K 1.4748312 0.0000000 -0.0046394 0.0000000 1.0843737 -0.0000000 -0.0558855 0.0000000 1.1374814 5 K 1.4748312 0.0000000 0.0046394 0.0000000 1.0843737 -0.0000000 0.0558855 0.0000000 1.1374814 6 K 1.0194843 0.0000000 0.0019248 0.0000000 1.3722211 -0.0000000 0.0075244 0.0000000 1.3341866 7 K 0.8920358 0.0000000 0.0017584 0.0000000 1.4253367 -0.0000000 0.0066653 0.0000000 1.1054271 8 K 1.4870898 0.0000000 0.0046327 0.0000000 1.0560209 -0.0000000 0.0574164 0.0000000 0.9747272 9 K 1.0194843 0.0000000 0.0019248 0.0000000 1.3722211 -0.0000000 0.0075244 0.0000000 1.3341866 10 K 1.4748312 0.0000000 0.0046394 0.0000000 1.0843737 -0.0000000 0.0558855 0.0000000 1.1374814 11 K 0.8920358 0.0000000 0.0017584 0.0000000 1.4253367 -0.0000000 0.0066653 0.0000000 1.1054271 12 K 1.4870898 0.0000000 0.0046327 0.0000000 1.0560209 -0.0000000 0.0574164 0.0000000 0.9747272 13 K 1.0194843 0.0000000 -0.0019248 0.0000000 1.3722211 -0.0000000 -0.0075244 0.0000000 1.3341866 14 K 1.4748312 0.0000000 -0.0046394 0.0000000 1.0843737 -0.0000000 -0.0558855 0.0000000 1.1374814 15 K 0.8920358 0.0000000 -0.0017584 0.0000000 1.4253367 -0.0000000 -0.0066653 0.0000000 1.1054271 16 K 1.4870898 0.0000000 -0.0046327 0.0000000 1.0560209 -0.0000000 -0.0574164 0.0000000 0.9747272 17 Sb 1.5186587 0.0000000 -0.1946939 0.0000000 2.0544207 -0.0000000 -0.5130959 0.0000000 2.3821834 18 Sb 1.5222121 0.0000000 -0.1899387 0.0000000 2.0603350 -0.0000000 -0.5134838 0.0000000 2.3988498 19 Sb 1.5222121 0.0000000 0.1899387 0.0000000 2.0603350 -0.0000000 0.5134838 0.0000000 2.3988498 20 Sb 1.5186587 0.0000000 0.1946939 0.0000000 2.0544207 -0.0000000 0.5130959 0.0000000 2.3821834 21 Sb 1.5222121 0.0000000 0.1899387 0.0000000 2.0603350 -0.0000000 0.5134838 0.0000000 2.3988498 22 Sb 1.5186587 0.0000000 0.1946939 0.0000000 2.0544207 -0.0000000 0.5130959 0.0000000 2.3821834 23 Sb 1.5222121 0.0000000 -0.1899387 0.0000000 2.0603350 -0.0000000 -0.5134838 0.0000000 2.3988498 24 Sb 1.5186587 0.0000000 -0.1946939 0.0000000 2.0544207 -0.0000000 -0.5130959 0.0000000 2.3821834 25 O -1.0933512 0.0000000 0.0055358 0.0000000 -0.9226451 -0.0000000 0.0064485 0.0000000 -4.6339261 26 O -1.7023478 0.3639636 -0.0995633 0.8077150 -2.0291226 0.0864179 0.2170166 -0.3195279 -1.1575358 27 O -1.7081325 0.3766606 -0.0991274 0.8139758 -2.0359090 0.0855540 0.2219604 -0.3232550 -1.1919289 28 O -1.7023478 -0.3639636 -0.0995633 -0.8077150 -2.0291226 -0.0864179 0.2170166 0.3195279 -1.1575358 29 O -1.7081325 -0.3766606 -0.0991274 -0.8139758 -2.0359090 -0.0855540 0.2219604 0.3232550 -1.1919289 30 O -1.0933512 0.0000000 -0.0055358 0.0000000 -0.9226451 -0.0000000 -0.0064485 0.0000000 -4.6339261 31 O -1.7023478 -0.3639636 0.0995633 -0.8077150 -2.0291226 0.0864179 -0.2170166 -0.3195279 -1.1575358 32 O -1.7023478 0.3639636 0.0995633 0.8077150 -2.0291226 -0.0864179 -0.2170166 0.3195279 -1.1575358 33 O -1.7081325 -0.3766606 0.0991274 -0.8139758 -2.0359090 0.0855540 -0.2219604 -0.3232550 -1.1919289 34 O -1.7081325 0.3766606 0.0991274 0.8139758 -2.0359090 -0.0855540 -0.2219604 0.3232550 -1.1919289 35 O -1.7023478 0.3639636 0.0995633 0.8077150 -2.0291226 -0.0864179 -0.2170166 0.3195279 -1.1575358 36 O -1.7081325 -0.3766606 0.0991274 -0.8139758 -2.0359090 0.0855540 -0.2219604 -0.3232550 -1.1919289 37 O -1.7081325 0.3766606 0.0991274 0.8139758 -2.0359090 -0.0855540 -0.2219604 0.3232550 -1.1919289 38 O -1.7023478 -0.3639636 0.0995633 -0.8077150 -2.0291226 0.0864179 -0.2170166 -0.3195279 -1.1575358 39 O -1.0933512 0.0000000 -0.0055358 0.0000000 -0.9226451 -0.0000000 -0.0064485 0.0000000 -4.6339261 40 O -1.7081325 -0.3766606 -0.0991274 -0.8139758 -2.0359090 -0.0855540 0.2219604 0.3232550 -1.1919289 41 O -1.7081325 0.3766606 -0.0991274 0.8139758 -2.0359090 0.0855540 0.2219604 -0.3232550 -1.1919289 42 O -1.7023478 0.3639636 -0.0995633 0.8077150 -2.0291226 0.0864179 0.2170166 -0.3195279 -1.1575358 43 O -1.7023478 -0.3639636 -0.0995633 -0.8077150 -2.0291226 -0.0864179 0.2170166 0.3195279 -1.1575358 44 O -1.0933512 0.0000000 0.0055358 0.0000000 -0.9226451 -0.0000000 0.0064485 0.0000000 -4.6339261 ---------------------------------------------------------------------------- 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\[ 3, x, x \] 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\[ 5, x, x \] 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\[ 7, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Computing fc3\[ 33, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Computing fc3\[ 35, x, x \] 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\[ 51, x, x \] 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\[ 53, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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". -------------------------\[time 2026-01-09 00:07:57\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\| ---------------------------- ------ calculate LTC ------- ---------------------------- \_ \_\_\_\_\_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_\|\_\_\_ / \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \|\_ \\\| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\_\_) \| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_/\_\_\_\_/\| .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 3.23.0 -------------------------\[time 2026-01-09 00:07:57\]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): \[1 2 1\] Primitive matrix: \[1. 0. 0.\] \[0. 1. 0.\] \[0. 0. 1.\] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 18.274841150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.382736840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.897986120000000 Atomic positions (fractional): 1 K 0.84707286776525 0.25000000000000 0.62446627821279 39.098 2 K 0.98512054505213 0.75000000000000 0.62460996003031 39.098 3 K 0.65109220675514 0.75000000000000 0.62554148704932 39.098 4 K 0.51273235890496 0.25000000000000 0.62540951501458 39.098 5 K 0.01273235890496 0.25000000000000 0.87459048498542 39.098 6 K 0.15109220675514 0.75000000000000 0.87445851295068 39.098 7 K 0.34707286776525 0.25000000000000 0.87553372178721 39.098 8 K 0.48512054505213 0.75000000000000 0.87539003996969 39.098 9 K 0.84890779324486 0.25000000000000 0.12554148704932 39.098 10 K 0.98726764109504 0.75000000000000 0.12540951501458 39.098 11 K 0.65292713223475 0.75000000000000 0.12446627821279 39.098 12 K 0.51487945494787 0.25000000000000 0.12460996003031 39.098 13 K 0.34890779324486 0.25000000000000 0.37445851295068 39.098 14 K 0.48726764109504 0.75000000000000 0.37459048498542 39.098 15 K 0.15292713223475 0.75000000000000 0.37553372178721 39.098 16 K 0.01487945494787 0.25000000000000 0.37539003996969 39.098 17 Sb 0.16771743411436 0.25000000000000 0.62245739994989 121.760 18 Sb 0.33207487187869 0.75000000000000 0.62772155109221 121.760 19 Sb 0.83207487187869 0.75000000000000 0.87227844890779 121.760 20 Sb 0.66771743411436 0.25000000000000 0.87754260005011 121.760 21 Sb 0.16792512812131 0.25000000000000 0.12772155109221 121.760 22 Sb 0.33228256588564 0.75000000000000 0.12245739994988 121.760 23 Sb 0.66792512812131 0.25000000000000 0.37227844890779 121.760 24 Sb 0.83228256588564 0.75000000000000 0.37754260005011 121.760 25 O 0.80222102672596 0.75000000000000 0.62488821841742 15.999 26 O 0.09823737168197 0.47816077484731 0.62472159861530 15.999 27 O 0.40156238716735 0.52191607916268 0.62522927299281 15.999 28 O 0.09823737168197 0.02183922515269 0.62472159861530 15.999 29 O 0.40156238716735 0.97808392083732 0.62522927299281 15.999 30 O 0.30222102672596 0.75000000000000 0.87511178158258 15.999 31 O 0.59823737168198 0.02183922515269 0.87527840138470 15.999 32 O 0.59823737168198 0.47816077484731 0.87527840138470 15.999 33 O 0.90156238716735 0.97808392083732 0.87477072700719 15.999 34 O 0.90156238716735 0.52191607916268 0.87477072700719 15.999 35 O 0.40176262831802 0.52183922515269 0.12472159861530 15.999 36 O 0.09843761283265 0.02191607916268 0.12522927299281 15.999 37 O 0.09843761283265 0.47808392083732 0.12522927299281 15.999 38 O 0.40176262831802 0.97816077484731 0.12472159861530 15.999 39 O 0.69777897327404 0.25000000000000 0.12488821841742 15.999 40 O 0.59843761283265 0.02191607916268 0.37477072700719 15.999 41 O 0.59843761283265 0.47808392083732 0.37477072700719 15.999 42 O 0.90176262831802 0.52183922515269 0.37527840138470 15.999 43 O 0.90176262831802 0.97816077484731 0.37527840138470 15.999 44 O 0.19777897327404 0.25000000000000 0.37511178158259 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.274841150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.765473679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.897986120000000 Atomic positions (fractional): 1 K 0.84707286776525 0.12500000000000 0.62446627821279 39.098 \> 1 2 K 0.84707286776525 0.62500000000000 0.62446627821279 39.098 \> 1 3 K 0.98512054505213 0.37500000000000 0.62460996003031 39.098 \> 3 4 K 0.98512054505213 0.87500000000000 0.62460996003031 39.098 \> 3 5 K 0.65109220675514 0.37500000000000 0.62554148704932 39.098 \> 5 6 K 0.65109220675514 0.87500000000000 0.62554148704932 39.098 \> 5 7 K 0.51273235890496 0.12500000000000 0.62540951501458 39.098 \> 7 8 K 0.51273235890496 0.62500000000000 0.62540951501458 39.098 \> 7 9 K 0.01273235890496 0.12500000000000 0.87459048498542 39.098 \> 9 10 K 0.01273235890496 0.62500000000000 0.87459048498542 39.098 \> 9 11 K 0.15109220675514 0.37500000000000 0.87445851295068 39.098 \> 11 12 K 0.15109220675514 0.87500000000000 0.87445851295068 39.098 \> 11 13 K 0.34707286776525 0.12500000000000 0.87553372178721 39.098 \> 13 14 K 0.34707286776525 0.62500000000000 0.87553372178721 39.098 \> 13 15 K 0.48512054505213 0.37500000000000 0.87539003996969 39.098 \> 15 16 K 0.48512054505213 0.87500000000000 0.87539003996969 39.098 \> 15 17 K 0.84890779324486 0.12500000000000 0.12554148704932 39.098 \> 17 18 K 0.84890779324486 0.62500000000000 0.12554148704932 39.098 \> 17 19 K 0.98726764109504 0.37500000000000 0.12540951501458 39.098 \> 19 20 K 0.98726764109504 0.87500000000000 0.12540951501458 39.098 \> 19 21 K 0.65292713223475 0.37500000000000 0.12446627821279 39.098 \> 21 22 K 0.65292713223475 0.87500000000000 0.12446627821279 39.098 \> 21 23 K 0.51487945494787 0.12500000000000 0.12460996003031 39.098 \> 23 24 K 0.51487945494787 0.62500000000000 0.12460996003031 39.098 \> 23 25 K 0.34890779324486 0.12500000000000 0.37445851295068 39.098 \> 25 26 K 0.34890779324486 0.62500000000000 0.37445851295068 39.098 \> 25 27 K 0.48726764109504 0.37500000000000 0.37459048498542 39.098 \> 27 28 K 0.48726764109504 0.87500000000000 0.37459048498542 39.098 \> 27 29 K 0.15292713223475 0.37500000000000 0.37553372178721 39.098 \> 29 30 K 0.15292713223475 0.87500000000000 0.37553372178721 39.098 \> 29 31 K 0.01487945494787 0.12500000000000 0.37539003996969 39.098 \> 31 32 K 0.01487945494787 0.62500000000000 0.37539003996969 39.098 \> 31 33 Sb 0.16771743411436 0.12500000000000 0.62245739994989 121.760 \> 33 34 Sb 0.16771743411436 0.62500000000000 0.62245739994989 121.760 \> 33 35 Sb 0.33207487187869 0.37500000000000 0.62772155109221 121.760 \> 35 36 Sb 0.33207487187869 0.87500000000000 0.62772155109221 121.760 \> 35 37 Sb 0.83207487187869 0.37500000000000 0.87227844890779 121.760 \> 37 38 Sb 0.83207487187869 0.87500000000000 0.87227844890779 121.760 \> 37 39 Sb 0.66771743411436 0.12500000000000 0.87754260005011 121.760 \> 39 40 Sb 0.66771743411436 0.62500000000000 0.87754260005011 121.760 \> 39 41 Sb 0.16792512812131 0.12500000000000 0.12772155109221 121.760 \> 41 42 Sb 0.16792512812131 0.62500000000000 0.12772155109221 121.760 \> 41 43 Sb 0.33228256588564 0.37500000000000 0.12245739994988 121.760 \> 43 44 Sb 0.33228256588564 0.87500000000000 0.12245739994988 121.760 \> 43 45 Sb 0.66792512812131 0.12500000000000 0.37227844890779 121.760 \> 45 46 Sb 0.66792512812131 0.62500000000000 0.37227844890779 121.760 \> 45 47 Sb 0.83228256588564 0.37500000000000 0.37754260005011 121.760 \> 47 48 Sb 0.83228256588564 0.87500000000000 0.37754260005011 121.760 \> 47 49 O 0.80222102672596 0.37500000000000 0.62488821841742 15.999 \> 49 50 O 0.80222102672596 0.87500000000000 0.62488821841742 15.999 \> 49 51 O 0.09823737168197 0.23908038742366 0.62472159861530 15.999 \> 51 52 O 0.09823737168197 0.73908038742366 0.62472159861530 15.999 \> 51 53 O 0.40156238716735 0.26095803958134 0.62522927299281 15.999 \> 53 54 O 0.40156238716735 0.76095803958134 0.62522927299281 15.999 \> 53 55 O 0.09823737168197 0.01091961257634 0.62472159861530 15.999 \> 55 56 O 0.09823737168197 0.51091961257634 0.62472159861530 15.999 \> 55 57 O 0.40156238716735 0.48904196041866 0.62522927299281 15.999 \> 57 58 O 0.40156238716735 0.98904196041866 0.62522927299281 15.999 \> 57 59 O 0.30222102672596 0.37500000000000 0.87511178158258 15.999 \> 59 60 O 0.30222102672596 0.87500000000000 0.87511178158258 15.999 \> 59 61 O 0.59823737168198 0.01091961257634 0.87527840138470 15.999 \> 61 62 O 0.59823737168198 0.51091961257634 0.87527840138470 15.999 \> 61 63 O 0.59823737168198 0.23908038742366 0.87527840138470 15.999 \> 63 64 O 0.59823737168198 0.73908038742366 0.87527840138470 15.999 \> 63 65 O 0.90156238716735 0.48904196041866 0.87477072700719 15.999 \> 65 66 O 0.90156238716735 0.98904196041866 0.87477072700719 15.999 \> 65 67 O 0.90156238716735 0.26095803958134 0.87477072700719 15.999 \> 67 68 O 0.90156238716735 0.76095803958134 0.87477072700719 15.999 \> 67 69 O 0.40176262831802 0.26091961257634 0.12472159861530 15.999 \> 69 70 O 0.40176262831802 0.76091961257634 0.12472159861530 15.999 \> 69 71 O 0.09843761283265 0.01095803958134 0.12522927299281 15.999 \> 71 72 O 0.09843761283265 0.51095803958134 0.12522927299281 15.999 \> 71 73 O 0.09843761283265 0.23904196041866 0.12522927299281 15.999 \> 73 74 O 0.09843761283265 0.73904196041866 0.12522927299281 15.999 \> 73 75 O 0.40176262831802 0.48908038742366 0.12472159861530 15.999 \> 75 76 O 0.40176262831802 0.98908038742366 0.12472159861530 15.999 \> 75 77 O 0.69777897327404 0.12500000000000 0.12488821841742 15.999 \> 77 78 O 0.69777897327404 0.62500000000000 0.12488821841742 15.999 \> 77 79 O 0.59843761283265 0.01095803958134 0.37477072700719 15.999 \> 79 80 O 0.59843761283265 0.51095803958134 0.37477072700719 15.999 \> 79 81 O 0.59843761283265 0.23904196041866 0.37477072700719 15.999 \> 81 82 O 0.59843761283265 0.73904196041866 0.37477072700719 15.999 \> 81 83 O 0.90176262831802 0.26091961257634 0.37527840138470 15.999 \> 83 84 O 0.90176262831802 0.76091961257634 0.37527840138470 15.999 \> 83 85 O 0.90176262831802 0.48908038742366 0.37527840138470 15.999 \> 85 86 O 0.90176262831802 0.98908038742366 0.37527840138470 15.999 \> 85 87 O 0.19777897327404 0.12500000000000 0.37511178158259 15.999 \> 87 88 O 0.19777897327404 0.62500000000000 0.37511178158259 15.999 \> 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0883477 0.0000000 0.0000000 0.0000000 3.2077888 0.0000000 0.0000000 0.0000000 4.0027802 -------------------------- Born effective charges -------------------------- 1 K 0.8920358 0.0000000 -0.0017584 0.0000000 1.4253367 -0.0000000 -0.0066653 0.0000000 1.1054271 2 K 1.4870898 0.0000000 -0.0046327 0.0000000 1.0560209 -0.0000000 -0.0574164 0.0000000 0.9747272 3 K 1.0194843 0.0000000 -0.0019248 0.0000000 1.3722211 -0.0000000 -0.0075244 0.0000000 1.3341866 4 K 1.4748312 0.0000000 -0.0046394 0.0000000 1.0843737 -0.0000000 -0.0558855 0.0000000 1.1374814 5 K 1.4748312 0.0000000 0.0046394 0.0000000 1.0843737 -0.0000000 0.0558855 0.0000000 1.1374814 6 K 1.0194843 0.0000000 0.0019248 0.0000000 1.3722211 -0.0000000 0.0075244 0.0000000 1.3341866 7 K 0.8920358 0.0000000 0.0017584 0.0000000 1.4253367 -0.0000000 0.0066653 0.0000000 1.1054271 8 K 1.4870898 0.0000000 0.0046327 0.0000000 1.0560209 -0.0000000 0.0574164 0.0000000 0.9747272 9 K 1.0194843 0.0000000 0.0019248 0.0000000 1.3722211 -0.0000000 0.0075244 0.0000000 1.3341866 10 K 1.4748312 0.0000000 0.0046394 0.0000000 1.0843737 -0.0000000 0.0558855 0.0000000 1.1374814 11 K 0.8920358 0.0000000 0.0017584 0.0000000 1.4253367 -0.0000000 0.0066653 0.0000000 1.1054271 12 K 1.4870898 0.0000000 0.0046327 0.0000000 1.0560209 -0.0000000 0.0574164 0.0000000 0.9747272 13 K 1.0194843 0.0000000 -0.0019248 0.0000000 1.3722211 -0.0000000 -0.0075244 0.0000000 1.3341866 14 K 1.4748312 0.0000000 -0.0046394 0.0000000 1.0843737 -0.0000000 -0.0558855 0.0000000 1.1374814 15 K 0.8920358 0.0000000 -0.0017584 0.0000000 1.4253367 -0.0000000 -0.0066653 0.0000000 1.1054271 16 K 1.4870898 0.0000000 -0.0046327 0.0000000 1.0560209 -0.0000000 -0.0574164 0.0000000 0.9747272 17 Sb 1.5186587 0.0000000 -0.1946939 0.0000000 2.0544207 -0.0000000 -0.5130959 0.0000000 2.3821834 18 Sb 1.5222121 0.0000000 -0.1899387 0.0000000 2.0603350 -0.0000000 -0.5134838 0.0000000 2.3988498 19 Sb 1.5222121 0.0000000 0.1899387 0.0000000 2.0603350 -0.0000000 0.5134838 0.0000000 2.3988498 20 Sb 1.5186587 0.0000000 0.1946939 0.0000000 2.0544207 -0.0000000 0.5130959 0.0000000 2.3821834 21 Sb 1.5222121 0.0000000 0.1899387 0.0000000 2.0603350 -0.0000000 0.5134838 0.0000000 2.3988498 22 Sb 1.5186587 0.0000000 0.1946939 0.0000000 2.0544207 -0.0000000 0.5130959 0.0000000 2.3821834 23 Sb 1.5222121 0.0000000 -0.1899387 0.0000000 2.0603350 -0.0000000 -0.5134838 0.0000000 2.3988498 24 Sb 1.5186587 0.0000000 -0.1946939 0.0000000 2.0544207 -0.0000000 -0.5130959 0.0000000 2.3821834 25 O -1.0933512 0.0000000 0.0055358 0.0000000 -0.9226451 -0.0000000 0.0064485 0.0000000 -4.6339261 26 O -1.7023478 0.3639636 -0.0995633 0.8077150 -2.0291226 0.0864179 0.2170166 -0.3195279 -1.1575358 27 O -1.7081325 0.3766606 -0.0991274 0.8139758 -2.0359090 0.0855540 0.2219604 -0.3232550 -1.1919289 28 O -1.7023478 -0.3639636 -0.0995633 -0.8077150 -2.0291226 -0.0864179 0.2170166 0.3195279 -1.1575358 29 O -1.7081325 -0.3766606 -0.0991274 -0.8139758 -2.0359090 -0.0855540 0.2219604 0.3232550 -1.1919289 30 O -1.0933512 0.0000000 -0.0055358 0.0000000 -0.9226451 -0.0000000 -0.0064485 0.0000000 -4.6339261 31 O -1.7023478 -0.3639636 0.0995633 -0.8077150 -2.0291226 0.0864179 -0.2170166 -0.3195279 -1.1575358 32 O -1.7023478 0.3639636 0.0995633 0.8077150 -2.0291226 -0.0864179 -0.2170166 0.3195279 -1.1575358 33 O -1.7081325 -0.3766606 0.0991274 -0.8139758 -2.0359090 0.0855540 -0.2219604 -0.3232550 -1.1919289 34 O -1.7081325 0.3766606 0.0991274 0.8139758 -2.0359090 -0.0855540 -0.2219604 0.3232550 -1.1919289 35 O -1.7023478 0.3639636 0.0995633 0.8077150 -2.0291226 -0.0864179 -0.2170166 0.3195279 -1.1575358 36 O -1.7081325 -0.3766606 0.0991274 -0.8139758 -2.0359090 0.0855540 -0.2219604 -0.3232550 -1.1919289 37 O -1.7081325 0.3766606 0.0991274 0.8139758 -2.0359090 -0.0855540 -0.2219604 0.3232550 -1.1919289 38 O -1.7023478 -0.3639636 0.0995633 -0.8077150 -2.0291226 0.0864179 -0.2170166 -0.3195279 -1.1575358 39 O -1.0933512 0.0000000 -0.0055358 0.0000000 -0.9226451 -0.0000000 -0.0064485 0.0000000 -4.6339261 40 O -1.7081325 -0.3766606 -0.0991274 -0.8139758 -2.0359090 -0.0855540 0.2219604 0.3232550 -1.1919289 41 O -1.7081325 0.3766606 -0.0991274 0.8139758 -2.0359090 0.0855540 0.2219604 -0.3232550 -1.1919289 42 O -1.7023478 0.3639636 -0.0995633 0.8077150 -2.0291226 0.0864179 0.2170166 -0.3195279 -1.1575358 43 O -1.7023478 -0.3639636 -0.0995633 -0.8077150 -2.0291226 -0.0864179 0.2170166 0.3195279 -1.1575358 44 O -1.0933512 0.0000000 0.0055358 0.0000000 -0.9226451 -0.0000000 0.0064485 0.0000000 -4.6339261 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... \[ 3 8 6 \] 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: 0.43, Number of G-points: 309, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 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 0.530 ( 0.000 0.000 0.000) 0.000 0.802 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.142 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.268 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.532 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 6.258 ( 0.000 0.000 0.000) 0.000 6.505 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.518 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.698 ( 0.000 0.000 0.000) 0.000 7.699 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 7.895 ( 0.000 0.000 0.000) 0.000 7.907 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 0.000) 0.000 8.437 ( 0.000 0.000 0.000) 0.000 8.927 ( 0.000 0.000 0.000) 0.000 8.928 ( 0.000 0.000 0.000) 0.000 9.017 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.252 ( 0.000 0.000 0.000) 0.000 9.374 ( 0.000 0.000 0.000) 0.000 9.382 ( 0.000 0.000 0.000) 0.000 9.557 ( 0.000 0.000 0.000) 0.000 10.055 ( 0.000 0.000 0.000) 0.000 10.551 ( 0.000 0.000 0.000) 0.000 10.600 ( 0.000 0.000 0.000) 0.000 10.711 ( 0.000 0.000 0.000) 0.000 17.545 ( 0.000 0.000 0.000) 0.000 17.546 ( 0.000 0.000 0.000) 0.000 17.703 ( 0.000 0.000 0.000) 0.000 17.704 ( 0.000 0.000 0.000) 0.000 18.916 ( 0.000 0.000 0.000) 0.000 18.922 ( 0.000 0.000 0.000) 0.000 18.925 ( 0.000 0.000 0.000) 0.000 18.937 ( 0.000 0.000 0.000) 0.000 18.992 ( 0.000 0.000 0.000) 0.000 19.002 ( 0.000 0.000 0.000) 0.000 19.205 ( 0.000 0.000 0.000) 0.000 19.217 ( 0.000 0.000 0.000) 0.000 20.609 ( 0.000 0.000 0.000) 0.000 20.609 ( 0.000 0.000 0.000) 0.000 20.694 ( 0.000 0.000 0.000) 0.000 20.844 ( 0.000 0.000 0.000) 0.000 20.851 ( 0.000 0.000 0.000) 0.000 21.275 ( 0.000 0.000 0.000) 0.000 21.382 ( 0.000 0.000 0.000) 0.000 21.413 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.249 ( 12.797 0.000 0.000) 12.797 0.329 ( 17.576 0.000 0.000) 17.576 0.448 ( -8.395 0.000 0.000) 8.395 0.629 ( -14.702 0.000 0.000) 14.702 0.633 ( 33.914 0.000 0.000) 33.914 1.203 ( 8.257 0.000 0.000) 8.257 1.213 ( -28.276 0.000 0.000) 28.276 1.252 ( 2.801 0.000 0.000) 2.801 1.303 ( -2.313 0.000 0.000) 2.313 1.328 ( -4.880 0.000 0.000) 4.880 1.903 ( -0.576 0.000 0.000) 0.576 1.910 ( -1.414 0.000 0.000) 1.414 1.911 ( 0.865 0.000 0.000) 0.865 1.926 ( -0.602 0.000 0.000) 0.602 1.959 ( 0.801 0.000 0.000) 0.801 1.977 ( -1.055 0.000 0.000) 1.055 2.048 ( 1.546 0.000 0.000) 1.546 2.059 ( 0.400 0.000 0.000) 0.400 2.089 ( -0.249 0.000 0.000) 0.249 2.090 ( -0.258 0.000 0.000) 0.258 2.136 ( 0.278 0.000 0.000) 0.278 2.136 ( 0.279 0.000 0.000) 0.279 2.564 ( 15.972 0.000 0.000) 15.972 2.773 ( -6.071 0.000 0.000) 6.071 2.943 ( 0.130 0.000 0.000) 0.130 2.946 ( -0.157 0.000 0.000) 0.157 2.958 ( 2.905 0.000 0.000) 2.905 3.015 ( -1.565 0.000 0.000) 1.565 3.077 ( 0.436 0.000 0.000) 0.436 3.090 ( 0.177 0.000 0.000) 0.177 3.114 ( -0.194 0.000 0.000) 0.194 3.117 ( -1.371 0.000 0.000) 1.371 3.184 ( 1.230 0.000 0.000) 1.230 3.192 ( 0.436 0.000 0.000) 0.436 3.203 ( -0.810 0.000 0.000) 0.810 3.203 ( -0.791 0.000 0.000) 0.791 3.255 ( 1.205 0.000 0.000) 1.205 3.274 ( -0.823 0.000 0.000) 0.823 3.370 ( -2.265 0.000 0.000) 2.265 3.395 ( -5.012 0.000 0.000) 5.012 3.488 ( 2.322 0.000 0.000) 2.322 3.543 ( -2.994 0.000 0.000) 2.994 3.653 ( 2.962 0.000 0.000) 2.962 3.726 ( -5.232 0.000 0.000) 5.232 3.750 ( -0.159 0.000 0.000) 0.159 3.751 ( -0.247 0.000 0.000) 0.247 3.766 ( 0.293 0.000 0.000) 0.293 3.768 ( 0.026 0.000 0.000) 0.026 3.788 ( 5.027 0.000 0.000) 5.027 3.839 ( -0.995 0.000 0.000) 0.995 3.980 ( 0.060 0.000 0.000) 0.060 3.981 ( 3.873 0.000 0.000) 3.873 3.985 ( -0.443 0.000 0.000) 0.443 4.030 ( 5.743 0.000 0.000) 5.743 4.034 ( 1.266 0.000 0.000) 1.266 4.046 ( 0.185 0.000 0.000) 0.185 4.102 ( -6.831 0.000 0.000) 6.831 4.114 ( -0.184 0.000 0.000) 0.184 4.128 ( -2.141 0.000 0.000) 2.141 4.140 ( -4.513 0.000 0.000) 4.513 4.259 ( -0.779 0.000 0.000) 0.779 4.260 ( -1.035 0.000 0.000) 1.035 4.276 ( 4.945 0.000 0.000) 4.945 4.354 ( 1.681 0.000 0.000) 1.681 4.356 ( 1.194 0.000 0.000) 1.194 4.370 ( -5.141 0.000 0.000) 5.141 4.506 ( 5.331 0.000 0.000) 5.331 4.508 ( 1.491 0.000 0.000) 1.491 4.541 ( -1.925 0.000 0.000) 1.925 4.551 ( 2.785 0.000 0.000) 2.785 4.572 ( -1.948 0.000 0.000) 1.948 4.584 ( -0.781 0.000 0.000) 0.781 4.694 ( -1.623 0.000 0.000) 1.623 4.701 ( -0.744 0.000 0.000) 0.744 4.833 ( 0.083 0.000 0.000) 0.083 4.842 ( 0.499 0.000 0.000) 0.499 4.959 ( 0.043 0.000 0.000) 0.043 4.960 ( -0.080 0.000 0.000) 0.080 5.227 ( 4.198 0.000 0.000) 4.198 5.229 ( 3.544 0.000 0.000) 3.544 5.303 ( -3.563 0.000 0.000) 3.563 5.304 ( -3.412 0.000 0.000) 3.412 5.535 ( 0.356 0.000 0.000) 0.356 5.543 ( -0.399 0.000 0.000) 0.399 5.638 ( 0.309 0.000 0.000) 0.309 5.644 ( -0.265 0.000 0.000) 0.265 6.209 ( 1.633 0.000 0.000) 1.633 6.241 ( -1.633 0.000 0.000) 1.633 6.506 ( 0.134 0.000 0.000) 0.134 6.510 ( -0.283 0.000 0.000) 0.283 6.523 ( 0.330 0.000 0.000) 0.330 6.528 ( -0.193 0.000 0.000) 0.193 7.687 ( 0.186 0.000 0.000) 0.186 7.692 ( -0.327 0.000 0.000) 0.327 7.706 ( 0.342 0.000 0.000) 0.342 7.711 ( -0.201 0.000 0.000) 0.201 7.898 ( 0.355 0.000 0.000) 0.355 7.905 ( -0.269 0.000 0.000) 0.269 8.436 ( 0.460 0.000 0.000) 0.460 8.449 ( -0.810 0.000 0.000) 0.810 8.936 ( 0.702 0.000 0.000) 0.702 8.937 ( 0.637 0.000 0.000) 0.637 9.012 ( -0.536 0.000 0.000) 0.536 9.012 ( -0.548 0.000 0.000) 0.548 9.376 ( 0.228 0.000 0.000) 0.228 9.380 ( -0.211 0.000 0.000) 0.211 9.562 ( 0.430 0.000 0.000) 0.430 9.570 ( -0.419 0.000 0.000) 0.419 10.561 ( 1.042 0.000 0.000) 1.042 10.585 ( -1.369 0.000 0.000) 1.369 10.725 ( 1.279 0.000 0.000) 1.279 10.747 ( -0.959 0.000 0.000) 0.959 17.545 ( 0.007 0.000 0.000) 0.007 17.546 ( -0.010 0.000 0.000) 0.010 17.703 ( 0.025 0.000 0.000) 0.025 17.704 ( -0.023 0.000 0.000) 0.023 18.917 ( 0.078 0.000 0.000) 0.078 18.919 ( -0.177 0.000 0.000) 0.177 18.930 ( 0.321 0.000 0.000) 0.321 18.935 ( -0.209 0.000 0.000) 0.209 18.994 ( 0.247 0.000 0.000) 0.247 18.999 ( -0.280 0.000 0.000) 0.280 19.208 ( 0.306 0.000 0.000) 0.306 19.214 ( -0.286 0.000 0.000) 0.286 20.609 ( 0.008 0.000 0.000) 0.008 20.609 ( -0.011 0.000 0.000) 0.011 20.844 ( 0.014 0.000 0.000) 0.014 20.845 ( -0.015 0.000 0.000) 0.015 21.292 ( 1.826 0.000 0.000) 1.826 21.337 ( -2.901 0.000 0.000) 2.901 21.453 ( 2.422 0.000 0.000) 2.422 21.488 ( -1.343 0.000 0.000) 1.343 ======================= Grid point 3 (3/40) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.269 ( 0.000 16.645 0.000) 16.645 0.416 ( 0.000 21.035 0.000) 21.035 0.854 ( 0.000 38.509 0.000) 38.509 0.891 ( 0.000 8.574 0.000) 8.574 1.062 ( 0.000 35.360 0.000) 35.360 1.153 ( 0.000 6.242 0.000) 6.242 1.225 ( 0.000 0.681 0.000) 0.681 1.410 ( 0.000 3.645 0.000) 3.645 1.611 ( 0.000 24.108 0.000) 24.108 1.744 ( 0.000 17.418 0.000) 17.418 1.917 ( 0.000 0.272 0.000) 0.272 1.920 ( 0.000 0.919 0.000) 0.919 1.995 ( 0.000 4.093 0.000) 4.093 1.996 ( 0.000 4.932 0.000) 4.932 1.998 ( 0.000 5.585 0.000) 5.585 2.010 ( 0.000 1.316 0.000) 1.316 2.044 ( 0.000 2.615 0.000) 2.615 2.053 ( 0.000 0.842 0.000) 0.842 2.154 ( 0.000 7.089 0.000) 7.089 2.199 ( 0.000 7.311 0.000) 7.311 2.244 ( 0.000 11.969 0.000) 11.969 2.283 ( 0.000 9.681 0.000) 9.681 2.342 ( 0.000 -0.777 0.000) 0.777 2.791 ( 0.000 -5.467 0.000) 5.467 2.860 ( 0.000 -5.767 0.000) 5.767 2.923 ( 0.000 -0.988 0.000) 0.988 2.993 ( 0.000 0.356 0.000) 0.356 3.033 ( 0.000 -2.008 0.000) 2.008 3.055 ( 0.000 -2.393 0.000) 2.393 3.075 ( 0.000 -1.684 0.000) 1.684 3.088 ( 0.000 -0.470 0.000) 0.470 3.150 ( 0.000 -1.689 0.000) 1.689 3.151 ( 0.000 3.186 0.000) 3.186 3.152 ( 0.000 -2.255 0.000) 2.255 3.171 ( 0.000 -2.833 0.000) 2.833 3.199 ( 0.000 0.967 0.000) 0.967 3.238 ( 0.000 -1.882 0.000) 1.882 3.355 ( 0.000 -4.494 0.000) 4.494 3.379 ( 0.000 -3.912 0.000) 3.912 3.392 ( 0.000 5.529 0.000) 5.529 3.512 ( 0.000 -6.611 0.000) 6.611 3.527 ( 0.000 4.710 0.000) 4.710 3.569 ( 0.000 -9.684 0.000) 9.684 3.601 ( 0.000 -9.753 0.000) 9.753 3.634 ( 0.000 -9.530 0.000) 9.530 3.637 ( 0.000 1.097 0.000) 1.097 3.664 ( 0.000 -8.262 0.000) 8.262 3.775 ( 0.000 -4.685 0.000) 4.685 3.797 ( 0.000 -0.187 0.000) 0.187 3.836 ( 0.000 -3.070 0.000) 3.070 3.838 ( 0.000 -1.100 0.000) 1.100 3.846 ( 0.000 -5.259 0.000) 5.259 4.026 ( 0.000 -2.252 0.000) 2.252 4.028 ( 0.000 -2.146 0.000) 2.146 4.043 ( 0.000 0.133 0.000) 0.133 4.123 ( 0.000 -1.104 0.000) 1.104 4.149 ( 0.000 11.278 0.000) 11.278 4.172 ( 0.000 8.365 0.000) 8.365 4.189 ( 0.000 3.678 0.000) 3.678 4.265 ( 0.000 7.776 0.000) 7.776 4.286 ( 0.000 6.362 0.000) 6.362 4.302 ( 0.000 4.540 0.000) 4.540 4.350 ( 0.000 1.223 0.000) 1.223 4.391 ( 0.000 10.979 0.000) 10.979 4.419 ( 0.000 6.300 0.000) 6.300 4.429 ( 0.000 0.340 0.000) 0.340 4.513 ( 0.000 6.639 0.000) 6.639 4.589 ( 0.000 8.158 0.000) 8.158 4.599 ( 0.000 1.884 0.000) 1.884 4.642 ( 0.000 2.437 0.000) 2.437 4.657 ( 0.000 5.999 0.000) 5.999 4.723 ( 0.000 4.488 0.000) 4.488 4.748 ( 0.000 8.182 0.000) 8.182 4.848 ( 0.000 0.583 0.000) 0.583 4.849 ( 0.000 3.439 0.000) 3.439 4.938 ( 0.000 -1.861 0.000) 1.861 4.995 ( 0.000 5.786 0.000) 5.786 5.162 ( 0.000 -1.653 0.000) 1.653 5.172 ( 0.000 -2.128 0.000) 2.128 5.254 ( 0.000 -1.339 0.000) 1.339 5.313 ( 0.000 -2.326 0.000) 2.326 5.567 ( 0.000 3.366 0.000) 3.366 5.587 ( 0.000 3.644 0.000) 3.644 5.661 ( 0.000 2.513 0.000) 2.513 5.676 ( 0.000 2.637 0.000) 2.637 5.679 ( 0.000 -0.997 0.000) 0.997 5.817 ( 0.000 -3.105 0.000) 3.105 6.264 ( 0.000 0.567 0.000) 0.567 6.495 ( 0.000 -0.956 0.000) 0.956 6.505 ( 0.000 -0.972 0.000) 0.972 6.508 ( 0.000 -0.953 0.000) 0.953 6.521 ( 0.000 -0.924 0.000) 0.924 7.722 ( 0.000 3.575 0.000) 3.575 7.731 ( 0.000 3.222 0.000) 3.222 7.775 ( 0.000 6.238 0.000) 6.238 7.844 ( 0.000 3.425 0.000) 3.425 7.903 ( 0.000 -0.421 0.000) 0.421 7.909 ( 0.000 2.201 0.000) 2.201 8.408 ( 0.000 -2.262 0.000) 2.262 8.421 ( 0.000 -1.638 0.000) 1.638 8.912 ( 0.000 -1.413 0.000) 1.413 8.915 ( 0.000 -1.211 0.000) 1.211 8.995 ( 0.000 -2.144 0.000) 2.144 9.000 ( 0.000 -1.852 0.000) 1.852 9.205 ( 0.000 -4.526 0.000) 4.526 9.334 ( 0.000 -4.046 0.000) 4.046 9.338 ( 0.000 -4.446 0.000) 4.446 9.459 ( 0.000 -9.862 0.000) 9.862 10.046 ( 0.000 -0.767 0.000) 0.767 10.515 ( 0.000 -3.640 0.000) 3.640 10.529 ( 0.000 -6.556 0.000) 6.556 10.566 ( 0.000 -12.445 0.000) 12.445 17.511 ( 0.000 -3.199 0.000) 3.199 17.511 ( 0.000 -3.197 0.000) 3.197 17.644 ( 0.000 -5.359 0.000) 5.359 17.645 ( 0.000 -5.370 0.000) 5.370 19.022 ( 0.000 9.671 0.000) 9.671 19.022 ( 0.000 8.186 0.000) 8.186 19.023 ( 0.000 9.483 0.000) 9.483 19.023 ( 0.000 8.163 0.000) 8.163 19.199 ( 0.000 18.093 0.000) 18.093 19.336 ( 0.000 11.720 0.000) 11.720 19.363 ( 0.000 14.833 0.000) 14.833 20.603 ( 0.000 -0.640 0.000) 0.640 20.603 ( 0.000 -0.631 0.000) 0.631 20.700 ( 0.000 0.544 0.000) 0.544 20.775 ( 0.000 -0.516 0.000) 0.516 20.816 ( 0.000 -2.836 0.000) 2.836 20.825 ( 0.000 -2.658 0.000) 2.658 21.221 ( 0.000 -5.413 0.000) 5.413 21.293 ( 0.000 -8.280 0.000) 8.280 21.371 ( 0.000 -4.291 0.000) 4.291 ======================= Grid point 4 (4/40) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.528 ( 10.660 16.290 0.000) 19.468 0.568 ( 21.384 8.173 0.000) 22.892 0.746 ( -11.967 10.922 0.000) 16.202 0.896 ( -14.311 18.944 0.000) 23.742 0.968 ( 12.227 33.903 0.000) 36.040 1.212 ( -8.470 16.138 0.000) 18.225 1.256 ( 7.490 5.145 0.000) 9.087 1.369 ( -4.456 4.053 0.000) 6.024 1.590 ( -2.013 23.387 0.000) 23.474 1.595 ( -6.206 21.703 0.000) 22.573 1.913 ( -0.201 0.927 0.000) 0.949 1.914 ( -0.232 1.129 0.000) 1.153 1.970 ( -0.871 3.904 0.000) 4.000 1.974 ( -1.144 4.082 0.000) 4.239 2.019 ( 1.167 4.708 0.000) 4.850 2.029 ( 0.599 3.656 0.000) 3.704 2.052 ( 0.699 1.177 0.000) 1.369 2.063 ( -0.008 1.044 0.000) 1.044 2.159 ( 0.547 7.697 0.000) 7.717 2.180 ( -1.670 7.999 0.000) 8.171 2.247 ( 0.394 11.657 0.000) 11.664 2.259 ( -1.136 11.838 0.000) 11.892 2.538 ( 14.491 -2.162 0.000) 14.651 2.736 ( -6.519 -3.928 0.000) 7.611 2.882 ( 2.468 -7.514 0.000) 7.909 2.922 ( -0.773 -3.956 0.000) 4.031 2.979 ( -0.724 -0.181 0.000) 0.747 2.995 ( -2.105 0.453 0.000) 2.153 3.064 ( 0.767 -2.785 0.000) 2.888 3.077 ( -0.570 -2.527 0.000) 2.591 3.104 ( 1.369 0.586 0.000) 1.489 3.131 ( -1.495 2.581 0.000) 2.983 3.158 ( 0.437 -2.581 0.000) 2.618 3.165 ( 0.645 -1.650 0.000) 1.771 3.166 ( 0.328 -1.732 0.000) 1.763 3.192 ( -1.070 0.371 0.000) 1.132 3.270 ( 3.640 1.219 0.000) 3.839 3.345 ( -1.722 -2.709 0.000) 3.210 3.373 ( -0.401 -1.122 0.000) 1.192 3.387 ( -2.150 5.967 0.000) 6.342 3.472 ( -1.889 0.712 0.000) 2.019 3.492 ( -1.921 -4.675 0.000) 5.054 3.582 ( 1.102 -10.956 0.000) 11.012 3.597 ( -0.411 -11.115 0.000) 11.122 3.649 ( 0.883 -8.481 0.000) 8.527 3.655 ( 0.513 -3.828 0.000) 3.862 3.675 ( 2.126 -4.221 0.000) 4.726 3.738 ( -4.211 -1.027 0.000) 4.335 3.780 ( -0.175 -3.681 0.000) 3.685 3.790 ( -0.706 -2.838 0.000) 2.924 3.882 ( 3.711 -3.409 0.000) 5.039 3.924 ( 3.631 -5.474 0.000) 6.569 3.977 ( -3.795 -1.640 0.000) 4.134 4.002 ( -2.564 -3.399 0.000) 4.257 4.059 ( 1.483 -0.116 0.000) 1.488 4.092 ( -2.130 -0.116 0.000) 2.133 4.174 ( 1.896 9.905 0.000) 10.085 4.185 ( 1.024 8.561 0.000) 8.622 4.213 ( 0.836 5.875 0.000) 5.935 4.234 ( -2.034 9.028 0.000) 9.254 4.270 ( -0.502 3.982 0.000) 4.013 4.282 ( -1.245 2.595 0.000) 2.878 4.385 ( 0.005 10.100 0.000) 10.100 4.393 ( 0.696 2.903 0.000) 2.985 4.429 ( 0.756 5.377 0.000) 5.430 4.433 ( 0.834 5.924 0.000) 5.982 4.539 ( 3.137 4.693 0.000) 5.645 4.591 ( -1.289 2.621 0.000) 2.921 4.615 ( 2.195 5.453 0.000) 5.878 4.630 ( -0.037 4.133 0.000) 4.133 4.647 ( -1.255 4.738 0.000) 4.902 4.668 ( -3.706 4.984 0.000) 6.211 4.816 ( 5.473 7.520 0.000) 9.300 4.844 ( 0.613 1.734 0.000) 1.839 4.863 ( -0.179 2.588 0.000) 2.594 4.926 ( -2.742 -0.403 0.000) 2.772 4.998 ( -0.027 6.826 0.000) 6.826 5.053 ( -11.459 12.663 0.000) 17.078 5.204 ( 3.872 -2.244 0.000) 4.475 5.223 ( 1.309 -0.771 0.000) 1.519 5.287 ( -2.306 -1.199 0.000) 2.599 5.318 ( -7.379 3.118 0.000) 8.011 5.572 ( 0.441 3.419 0.000) 3.447 5.581 ( -0.528 3.549 0.000) 3.588 5.666 ( 0.389 2.583 0.000) 2.612 5.673 ( -0.323 2.674 0.000) 2.694 6.141 ( 9.488 -5.419 0.000) 10.927 6.239 ( -2.855 -0.395 0.000) 2.882 6.497 ( 0.146 -0.963 0.000) 0.974 6.500 ( -0.283 -0.962 0.000) 1.002 6.514 ( 0.339 -0.953 0.000) 1.011 6.519 ( -0.204 -0.935 0.000) 0.957 7.724 ( 0.257 3.520 0.000) 3.530 7.730 ( -0.225 3.306 0.000) 3.313 7.777 ( 0.388 6.682 0.000) 6.693 7.798 ( -2.334 7.753 0.000) 8.097 7.898 ( -0.013 0.293 0.000) 0.293 7.901 ( -0.199 -0.318 0.000) 0.375 8.411 ( 0.396 -2.274 0.000) 2.308 8.421 ( -0.461 -2.335 0.000) 2.380 8.922 ( 0.732 -1.403 0.000) 1.582 8.924 ( 0.578 -1.278 0.000) 1.403 8.991 ( -0.436 -2.092 0.000) 2.137 8.993 ( -0.616 -1.907 0.000) 2.004 9.335 ( 0.106 -4.176 0.000) 4.177 9.337 ( -0.011 -4.545 0.000) 4.545 9.391 ( 7.394 -14.006 0.000) 15.838 9.452 ( -1.045 -10.757 0.000) 10.808 10.296 ( 17.693 -18.015 0.000) 25.251 10.500 ( -4.895 -13.557 0.000) 14.413 10.521 ( 0.662 -4.116 0.000) 4.169 10.540 ( -1.726 -7.876 0.000) 8.063 17.511 ( 0.008 -3.198 0.000) 3.198 17.511 ( -0.011 -3.197 0.000) 3.197 17.644 ( 0.021 -5.362 0.000) 5.362 17.645 ( -0.021 -5.368 0.000) 5.368 19.022 ( 0.038 8.667 0.000) 8.667 19.022 ( 0.028 9.116 0.000) 9.116 19.023 ( -0.016 8.381 0.000) 8.381 19.023 ( -0.006 9.296 0.000) 9.296 19.256 ( 5.636 18.128 0.000) 18.984 19.324 ( -1.513 12.091 0.000) 12.185 19.399 ( 5.635 20.509 0.000) 21.269 19.750 ( -37.785 37.768 0.000) 53.424 20.603 ( 0.010 -0.637 0.000) 0.637 20.603 ( -0.013 -0.633 0.000) 0.634 20.816 ( 0.024 -2.825 0.000) 2.825 20.817 ( -0.019 -2.809 0.000) 2.809 21.229 ( 2.379 -7.167 0.000) 7.551 21.268 ( -2.165 -7.153 0.000) 7.474 21.299 ( 10.146 -11.556 0.000) 15.377 21.375 ( -0.533 -6.621 0.000) 6.642 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.629 ( 0.000 19.457 0.000) 19.457 0.818 ( 0.000 19.842 0.000) 19.842 1.106 ( 0.000 12.546 0.000) 12.546 1.272 ( 0.000 4.593 0.000) 4.593 1.313 ( 0.000 9.358 0.000) 9.358 1.413 ( 0.000 17.125 0.000) 17.125 1.500 ( 0.000 4.887 0.000) 4.887 1.556 ( 0.000 12.886 0.000) 12.886 1.921 ( 0.000 1.339 0.000) 1.339 1.929 ( 0.000 0.791 0.000) 0.791 2.015 ( 0.000 8.075 0.000) 8.075 2.036 ( 0.000 -0.586 0.000) 0.586 2.042 ( 0.000 5.250 0.000) 5.250 2.062 ( 0.000 10.606 0.000) 10.606 2.092 ( 0.000 3.986 0.000) 3.986 2.099 ( 0.000 3.110 0.000) 3.110 2.115 ( 0.000 5.449 0.000) 5.449 2.117 ( 0.000 6.053 0.000) 6.053 2.325 ( 0.000 -1.033 0.000) 1.033 2.462 ( 0.000 24.068 0.000) 24.068 2.476 ( 0.000 21.578 0.000) 21.578 2.494 ( 0.000 4.219 0.000) 4.219 2.586 ( 0.000 19.851 0.000) 19.851 2.689 ( 0.000 3.955 0.000) 3.955 2.833 ( 0.000 0.846 0.000) 0.846 2.904 ( 0.000 -0.003 0.000) 0.003 2.913 ( 0.000 -5.120 0.000) 5.120 2.980 ( 0.000 -2.942 0.000) 2.942 3.009 ( 0.000 -3.236 0.000) 3.236 3.016 ( 0.000 -1.770 0.000) 1.770 3.058 ( 0.000 -5.997 0.000) 5.997 3.101 ( 0.000 1.290 0.000) 1.290 3.110 ( 0.000 -1.565 0.000) 1.565 3.128 ( 0.000 -1.271 0.000) 1.271 3.220 ( 0.000 1.120 0.000) 1.120 3.229 ( 0.000 -4.480 0.000) 4.480 3.243 ( 0.000 0.461 0.000) 0.461 3.247 ( 0.000 0.476 0.000) 0.476 3.350 ( 0.000 -5.782 0.000) 5.782 3.386 ( 0.000 -8.051 0.000) 8.051 3.400 ( 0.000 -3.003 0.000) 3.003 3.410 ( 0.000 -9.374 0.000) 9.374 3.439 ( 0.000 1.274 0.000) 1.274 3.514 ( 0.000 -2.022 0.000) 2.022 3.549 ( 0.000 3.758 0.000) 3.758 3.609 ( 0.000 -3.563 0.000) 3.563 3.611 ( 0.000 0.972 0.000) 0.972 3.685 ( 0.000 -0.994 0.000) 0.994 3.737 ( 0.000 -5.186 0.000) 5.186 3.753 ( 0.000 -6.677 0.000) 6.677 3.763 ( 0.000 -3.239 0.000) 3.239 3.805 ( 0.000 -0.217 0.000) 0.217 3.914 ( 0.000 -6.223 0.000) 6.223 3.932 ( 0.000 -6.506 0.000) 6.506 4.020 ( 0.000 -7.039 0.000) 7.039 4.098 ( 0.000 1.197 0.000) 1.197 4.288 ( 0.000 -6.231 0.000) 6.231 4.317 ( 0.000 6.013 0.000) 6.013 4.375 ( 0.000 10.336 0.000) 10.336 4.382 ( 0.000 3.928 0.000) 3.928 4.395 ( 0.000 11.462 0.000) 11.462 4.445 ( 0.000 9.399 0.000) 9.399 4.448 ( 0.000 9.951 0.000) 9.951 4.483 ( 0.000 4.316 0.000) 4.316 4.512 ( 0.000 3.055 0.000) 3.055 4.627 ( 0.000 -1.369 0.000) 1.369 4.634 ( 0.000 8.629 0.000) 8.629 4.638 ( 0.000 -2.157 0.000) 2.157 4.667 ( 0.000 8.290 0.000) 8.290 4.738 ( 0.000 1.956 0.000) 1.956 4.776 ( 0.000 4.295 0.000) 4.295 4.808 ( 0.000 1.805 0.000) 1.805 4.859 ( 0.000 13.274 0.000) 13.274 4.930 ( 0.000 7.946 0.000) 7.946 4.958 ( 0.000 6.794 0.000) 6.794 4.967 ( 0.000 8.373 0.000) 8.373 5.099 ( 0.000 -1.051 0.000) 1.051 5.129 ( 0.000 -1.200 0.000) 1.200 5.184 ( 0.000 5.827 0.000) 5.827 5.218 ( 0.000 -2.053 0.000) 2.053 5.258 ( 0.000 -3.087 0.000) 3.087 5.649 ( 0.000 4.595 0.000) 4.595 5.651 ( 0.000 -1.803 0.000) 1.803 5.671 ( 0.000 4.554 0.000) 4.554 5.721 ( 0.000 3.256 0.000) 3.256 5.736 ( 0.000 -4.823 0.000) 4.823 5.738 ( 0.000 3.198 0.000) 3.198 6.262 ( 0.000 -1.884 0.000) 1.884 6.471 ( 0.000 -1.396 0.000) 1.396 6.480 ( 0.000 -1.513 0.000) 1.513 6.483 ( 0.000 -1.520 0.000) 1.520 6.496 ( 0.000 -1.552 0.000) 1.552 7.813 ( 0.000 5.160 0.000) 5.160 7.817 ( 0.000 5.152 0.000) 5.152 7.882 ( 0.000 0.903 0.000) 0.903 7.889 ( 0.000 0.025 0.000) 0.025 7.952 ( 0.000 10.630 0.000) 10.630 8.020 ( 0.000 8.215 0.000) 8.215 8.358 ( 0.000 -2.429 0.000) 2.429 8.375 ( 0.000 -2.825 0.000) 2.825 8.876 ( 0.000 -2.129 0.000) 2.129 8.886 ( 0.000 -1.568 0.000) 1.568 8.939 ( 0.000 -3.330 0.000) 3.330 8.953 ( 0.000 -2.760 0.000) 2.760 9.093 ( 0.000 -6.311 0.000) 6.311 9.206 ( 0.000 -14.260 0.000) 14.260 9.214 ( 0.000 -8.000 0.000) 8.000 9.218 ( 0.000 -7.665 0.000) 7.665 10.035 ( 0.000 0.021 0.000) 0.021 10.326 ( 0.000 -10.463 0.000) 10.463 10.377 ( 0.000 -8.206 0.000) 8.206 10.414 ( 0.000 -6.367 0.000) 6.367 17.439 ( 0.000 -3.692 0.000) 3.692 17.439 ( 0.000 -3.694 0.000) 3.694 17.525 ( 0.000 -6.161 0.000) 6.161 17.525 ( 0.000 -6.172 0.000) 6.172 19.227 ( 0.000 11.796 0.000) 11.796 19.227 ( 0.000 11.791 0.000) 11.791 19.249 ( 0.000 12.462 0.000) 12.462 19.250 ( 0.000 12.480 0.000) 12.480 19.603 ( 0.000 20.918 0.000) 20.918 19.646 ( 0.000 18.998 0.000) 18.998 19.714 ( 0.000 19.202 0.000) 19.202 20.582 ( 0.000 -1.441 0.000) 1.441 20.583 ( 0.000 -1.427 0.000) 1.427 20.704 ( 0.000 -1.182 0.000) 1.182 20.737 ( 0.000 -5.046 0.000) 5.046 20.758 ( 0.000 -1.378 0.000) 1.378 20.761 ( 0.000 -2.698 0.000) 2.698 21.070 ( 0.000 -9.813 0.000) 9.813 21.096 ( 0.000 -10.880 0.000) 10.880 21.246 ( 0.000 -8.389 0.000) 8.389 ======================= Grid point 7 (6/40) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.781 ( 14.477 14.126 0.000) 20.227 0.875 ( 5.849 18.171 0.000) 19.089 1.008 ( -7.898 14.810 0.000) 16.785 1.077 ( -16.088 8.008 0.000) 17.971 1.387 ( 5.509 7.641 0.000) 9.419 1.471 ( -3.242 5.685 0.000) 6.544 1.488 ( 7.403 15.697 0.000) 17.355 1.605 ( -1.576 12.322 0.000) 12.422 1.933 ( 1.052 5.876 0.000) 5.969 1.941 ( 1.086 1.784 0.000) 2.089 1.958 ( -2.554 8.258 0.000) 8.644 1.987 ( -3.377 12.971 0.000) 13.403 2.016 ( -1.558 0.623 0.000) 1.678 2.020 ( -1.802 0.783 0.000) 1.964 2.093 ( 0.023 2.579 0.000) 2.579 2.098 ( -0.066 2.381 0.000) 2.382 2.119 ( 0.817 5.528 0.000) 5.588 2.130 ( 0.183 5.001 0.000) 5.004 2.454 ( 6.788 2.083 0.000) 7.100 2.461 ( 0.642 19.531 0.000) 19.542 2.463 ( -0.523 20.435 0.000) 20.442 2.511 ( 0.296 5.588 0.000) 5.596 2.607 ( 2.725 17.131 0.000) 17.347 2.669 ( -2.412 5.645 0.000) 6.138 2.812 ( -1.256 0.212 0.000) 1.274 2.835 ( -3.658 -2.940 0.000) 4.693 2.954 ( 1.481 -1.043 0.000) 1.811 2.974 ( -0.765 -1.632 0.000) 1.802 3.001 ( 0.055 -2.760 0.000) 2.760 3.007 ( -0.226 -3.318 0.000) 3.326 3.086 ( 0.592 -3.768 0.000) 3.814 3.089 ( -0.452 -1.472 0.000) 1.540 3.121 ( 0.569 -0.856 0.000) 1.028 3.125 ( 0.083 -1.564 0.000) 1.567 3.221 ( 0.394 2.373 0.000) 2.405 3.233 ( -0.637 3.075 0.000) 3.140 3.243 ( 0.972 -6.204 0.000) 6.280 3.255 ( 0.133 -3.249 0.000) 3.252 3.363 ( 1.396 -7.333 0.000) 7.464 3.383 ( -0.527 -8.798 0.000) 8.814 3.404 ( 0.263 -4.562 0.000) 4.570 3.407 ( -0.189 -7.471 0.000) 7.473 3.465 ( 3.153 4.195 0.000) 5.248 3.525 ( 1.297 0.502 0.000) 1.391 3.531 ( -2.236 2.580 0.000) 3.414 3.573 ( -3.927 5.160 0.000) 6.485 3.629 ( 1.922 -4.161 0.000) 4.584 3.665 ( -1.726 -3.833 0.000) 4.203 3.718 ( -0.710 -4.014 0.000) 4.076 3.731 ( -2.339 -2.747 0.000) 3.608 3.809 ( 3.445 -3.911 0.000) 5.212 3.817 ( 2.697 -5.043 0.000) 5.718 3.890 ( -2.681 -5.608 0.000) 6.215 3.897 ( -3.156 -6.594 0.000) 7.311 4.034 ( 1.324 -5.935 0.000) 6.081 4.065 ( -2.121 -2.489 0.000) 3.270 4.298 ( -0.306 1.247 0.000) 1.284 4.304 ( -0.955 4.741 0.000) 4.836 4.400 ( 1.843 10.307 0.000) 10.470 4.406 ( 0.834 11.279 0.000) 11.310 4.419 ( 2.568 5.719 0.000) 6.269 4.431 ( -1.066 9.714 0.000) 9.772 4.446 ( 2.247 5.967 0.000) 6.376 4.514 ( -0.967 2.656 0.000) 2.827 4.522 ( 2.799 3.222 0.000) 4.268 4.576 ( -3.721 3.751 0.000) 5.284 4.633 ( 0.338 0.254 0.000) 0.423 4.650 ( -0.304 1.225 0.000) 1.262 4.688 ( 1.078 6.266 0.000) 6.358 4.705 ( -1.959 3.324 0.000) 3.858 4.772 ( -0.041 4.380 0.000) 4.380 4.786 ( -1.435 5.624 0.000) 5.804 4.908 ( 4.074 8.860 0.000) 9.752 4.943 ( 1.553 9.082 0.000) 9.214 4.956 ( -1.063 6.625 0.000) 6.710 4.971 ( 0.020 9.881 0.000) 9.881 5.116 ( -1.100 -1.109 0.000) 1.562 5.130 ( -0.240 0.246 0.000) 0.343 5.158 ( 0.506 -0.268 0.000) 0.573 5.193 ( -1.890 -1.883 0.000) 2.668 5.280 ( 2.635 0.851 0.000) 2.769 5.392 ( -10.899 1.971 0.000) 11.076 5.654 ( 0.466 4.633 0.000) 4.656 5.665 ( -0.591 4.574 0.000) 4.612 5.726 ( 0.441 3.244 0.000) 3.274 5.734 ( -0.340 3.192 0.000) 3.210 6.027 ( 14.404 -6.265 0.000) 15.708 6.209 ( -6.009 -3.397 0.000) 6.903 6.472 ( 0.129 -1.415 0.000) 1.421 6.476 ( -0.258 -1.463 0.000) 1.485 6.488 ( 0.343 -1.551 0.000) 1.588 6.494 ( -0.220 -1.555 0.000) 1.570 7.814 ( 0.100 5.113 0.000) 5.114 7.816 ( -0.131 5.106 0.000) 5.108 7.884 ( 0.212 0.751 0.000) 0.780 7.888 ( -0.177 0.319 0.000) 0.365 7.963 ( 1.252 10.516 0.000) 10.591 7.996 ( -2.074 9.626 0.000) 9.847 8.361 ( 0.345 -2.503 0.000) 2.527 8.370 ( -0.523 -2.716 0.000) 2.766 8.886 ( 0.854 -2.111 0.000) 2.277 8.892 ( 0.348 -1.718 0.000) 1.752 8.936 ( -0.176 -3.300 0.000) 3.305 8.944 ( -0.846 -2.863 0.000) 2.986 9.139 ( 3.636 -10.576 0.000) 11.183 9.189 ( -1.710 -13.253 0.000) 13.362 9.216 ( 0.236 -7.940 0.000) 7.944 9.220 ( -0.038 -8.235 0.000) 8.235 10.113 ( 7.397 -4.082 0.000) 8.448 10.252 ( -6.647 -9.135 0.000) 11.297 10.399 ( 1.117 -7.728 0.000) 7.808 10.411 ( -0.353 -6.752 0.000) 6.761 17.439 ( 0.009 -3.692 0.000) 3.692 17.439 ( -0.010 -3.693 0.000) 3.693 17.525 ( 0.015 -6.164 0.000) 6.164 17.525 ( -0.016 -6.170 0.000) 6.170 19.227 ( 0.015 11.792 0.000) 11.792 19.227 ( -0.005 11.787 0.000) 11.787 19.249 ( -0.005 12.452 0.000) 12.452 19.249 ( -0.026 12.453 0.000) 12.453 19.614 ( 1.123 19.140 0.000) 19.173 19.636 ( -1.028 18.811 0.000) 18.839 19.844 ( 14.415 20.844 0.000) 25.343 20.232 ( -27.045 15.248 0.000) 31.047 20.583 ( 0.015 -1.439 0.000) 1.439 20.583 ( -0.019 -1.431 0.000) 1.431 20.738 ( 0.046 -5.037 0.000) 5.037 20.739 ( -0.047 -5.008 0.000) 5.008 21.044 ( 5.134 -9.254 0.000) 10.583 21.083 ( -1.264 -10.507 0.000) 10.582 21.117 ( 7.527 -9.336 0.000) 11.992 21.223 ( -3.023 -8.958 0.000) 9.454 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.007 ( 0.000 18.591 0.000) 18.591 1.182 ( 0.000 16.970 0.000) 16.970 1.350 ( 0.000 11.496 0.000) 11.496 1.402 ( 0.000 8.135 0.000) 8.135 1.482 ( 0.000 6.565 0.000) 6.565 1.530 ( 0.000 -3.754 0.000) 3.754 1.561 ( 0.000 -0.002 0.000) 0.002 1.649 ( 0.000 -1.021 0.000) 1.021 1.941 ( 0.000 0.784 0.000) 0.784 1.946 ( 0.000 1.076 0.000) 1.076 1.995 ( 0.000 -2.940 0.000) 2.940 2.041 ( 0.000 -0.836 0.000) 0.836 2.093 ( 0.000 0.390 0.000) 0.390 2.132 ( 0.000 0.083 0.000) 0.083 2.154 ( 0.000 2.630 0.000) 2.630 2.182 ( 0.000 2.704 0.000) 2.704 2.223 ( 0.000 3.898 0.000) 3.898 2.278 ( 0.000 7.824 0.000) 7.824 2.299 ( 0.000 -1.536 0.000) 1.536 2.457 ( 0.000 -2.621 0.000) 2.621 2.807 ( 0.000 3.217 0.000) 3.217 2.823 ( 0.000 4.021 0.000) 4.021 2.838 ( 0.000 1.578 0.000) 1.578 2.848 ( 0.000 8.815 0.000) 8.815 2.871 ( 0.000 6.434 0.000) 6.434 2.896 ( 0.000 2.994 0.000) 2.994 2.909 ( 0.000 -2.091 0.000) 2.091 2.937 ( 0.000 -1.059 0.000) 1.059 2.987 ( 0.000 1.221 0.000) 1.221 3.012 ( 0.000 1.806 0.000) 1.806 3.059 ( 0.000 5.169 0.000) 5.169 3.087 ( 0.000 -3.803 0.000) 3.803 3.104 ( 0.000 -2.924 0.000) 2.924 3.132 ( 0.000 -1.088 0.000) 1.088 3.179 ( 0.000 2.389 0.000) 2.389 3.192 ( 0.000 -1.817 0.000) 1.817 3.244 ( 0.000 -6.458 0.000) 6.458 3.247 ( 0.000 1.426 0.000) 1.426 3.260 ( 0.000 10.118 0.000) 10.118 3.277 ( 0.000 1.313 0.000) 1.313 3.325 ( 0.000 3.730 0.000) 3.730 3.347 ( 0.000 4.184 0.000) 4.184 3.508 ( 0.000 -5.886 0.000) 5.886 3.526 ( 0.000 -4.816 0.000) 4.816 3.586 ( 0.000 3.982 0.000) 3.982 3.608 ( 0.000 -7.055 0.000) 7.055 3.639 ( 0.000 0.718 0.000) 0.718 3.643 ( 0.000 9.613 0.000) 9.613 3.673 ( 0.000 3.532 0.000) 3.532 3.719 ( 0.000 -1.117 0.000) 1.117 3.750 ( 0.000 6.268 0.000) 6.268 3.804 ( 0.000 -4.746 0.000) 4.746 3.805 ( 0.000 -5.699 0.000) 5.699 3.835 ( 0.000 1.913 0.000) 1.913 3.859 ( 0.000 -9.092 0.000) 9.092 4.070 ( 0.000 -3.870 0.000) 3.870 4.159 ( 0.000 -3.932 0.000) 3.932 4.375 ( 0.000 -0.065 0.000) 0.065 4.449 ( 0.000 2.660 0.000) 2.660 4.480 ( 0.000 1.572 0.000) 1.572 4.481 ( 0.000 -6.834 0.000) 6.834 4.507 ( 0.000 -10.405 0.000) 10.405 4.562 ( 0.000 -0.051 0.000) 0.051 4.598 ( 0.000 3.825 0.000) 3.825 4.611 ( 0.000 7.379 0.000) 7.379 4.616 ( 0.000 7.238 0.000) 7.238 4.623 ( 0.000 6.859 0.000) 6.859 4.670 ( 0.000 -0.233 0.000) 0.233 4.792 ( 0.000 4.012 0.000) 4.012 4.813 ( 0.000 5.791 0.000) 5.791 4.825 ( 0.000 2.420 0.000) 2.420 4.861 ( 0.000 1.933 0.000) 1.933 5.016 ( 0.000 -0.357 0.000) 0.357 5.052 ( 0.000 6.015 0.000) 6.015 5.078 ( 0.000 0.131 0.000) 0.131 5.101 ( 0.000 -0.778 0.000) 0.778 5.182 ( 0.000 -1.563 0.000) 1.563 5.210 ( 0.000 8.434 0.000) 8.434 5.233 ( 0.000 -0.996 0.000) 0.996 5.245 ( 0.000 7.185 0.000) 7.185 5.317 ( 0.000 24.046 0.000) 24.046 5.607 ( 0.000 -2.624 0.000) 2.624 5.637 ( 0.000 -4.702 0.000) 4.702 5.737 ( 0.000 3.755 0.000) 3.755 5.751 ( 0.000 3.343 0.000) 3.343 5.775 ( 0.000 1.943 0.000) 1.943 5.787 ( 0.000 1.505 0.000) 1.505 6.138 ( 0.000 -11.772 0.000) 11.772 6.447 ( 0.000 -0.844 0.000) 0.844 6.452 ( 0.000 -1.181 0.000) 1.181 6.454 ( 0.000 -1.269 0.000) 1.269 6.464 ( 0.000 -1.506 0.000) 1.506 7.895 ( 0.000 0.827 0.000) 0.827 7.897 ( 0.000 2.805 0.000) 2.805 7.901 ( 0.000 1.159 0.000) 1.159 7.906 ( 0.000 3.051 0.000) 3.051 8.175 ( 0.000 10.575 0.000) 10.575 8.186 ( 0.000 7.872 0.000) 7.872 8.327 ( 0.000 -0.563 0.000) 0.563 8.328 ( 0.000 -1.541 0.000) 1.541 8.838 ( 0.000 -1.300 0.000) 1.300 8.864 ( 0.000 -0.449 0.000) 0.449 8.881 ( 0.000 -2.067 0.000) 2.067 8.902 ( 0.000 -2.140 0.000) 2.140 8.973 ( 0.000 -8.092 0.000) 8.092 8.976 ( 0.000 -5.244 0.000) 5.244 9.043 ( 0.000 -8.712 0.000) 8.712 9.044 ( 0.000 -9.493 0.000) 9.493 10.060 ( 0.000 2.747 0.000) 2.747 10.179 ( 0.000 -4.403 0.000) 4.403 10.231 ( 0.000 -6.179 0.000) 6.179 10.277 ( 0.000 -7.261 0.000) 7.261 17.381 ( 0.000 -1.917 0.000) 1.917 17.381 ( 0.000 -1.919 0.000) 1.919 17.421 ( 0.000 -4.083 0.000) 4.083 17.422 ( 0.000 -4.090 0.000) 4.090 19.445 ( 0.000 9.367 0.000) 9.367 19.445 ( 0.000 9.359 0.000) 9.359 19.467 ( 0.000 8.698 0.000) 8.698 19.467 ( 0.000 8.680 0.000) 8.680 19.967 ( 0.000 15.578 0.000) 15.578 20.043 ( 0.000 20.673 0.000) 20.673 20.055 ( 0.000 13.911 0.000) 13.911 20.552 ( 0.000 -1.296 0.000) 1.296 20.554 ( 0.000 -1.225 0.000) 1.225 20.627 ( 0.000 -4.927 0.000) 4.927 20.632 ( 0.000 -5.226 0.000) 5.226 20.693 ( 0.000 -7.335 0.000) 7.335 20.757 ( 0.000 1.048 0.000) 1.048 20.869 ( 0.000 -8.446 0.000) 8.446 20.905 ( 0.000 -7.440 0.000) 7.440 21.054 ( 0.000 -10.713 0.000) 10.713 ======================= Grid point 10 (8/40) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.090 ( 8.357 16.445 0.000) 18.447 1.214 ( 3.239 15.906 0.000) 16.232 1.275 ( -10.434 11.795 0.000) 15.748 1.293 ( -4.661 13.509 0.000) 14.291 1.517 ( 2.512 4.212 0.000) 4.904 1.552 ( -1.225 1.232 0.000) 1.738 1.585 ( 5.203 -4.169 0.000) 6.667 1.665 ( -1.652 -4.069 0.000) 4.392 1.968 ( 1.986 0.747 0.000) 2.122 1.969 ( 2.629 0.836 0.000) 2.758 1.996 ( -0.257 -1.810 0.000) 1.828 2.020 ( -2.158 -0.263 0.000) 2.174 2.089 ( -0.083 0.739 0.000) 0.744 2.107 ( -2.432 3.440 0.000) 4.213 2.138 ( 0.352 0.828 0.000) 0.900 2.146 ( -1.725 2.936 0.000) 3.405 2.217 ( 0.567 4.134 0.000) 4.173 2.247 ( -2.659 7.032 0.000) 7.518 2.388 ( 5.076 -4.031 0.000) 6.482 2.446 ( -1.492 -3.982 0.000) 4.253 2.791 ( -1.104 3.277 0.000) 3.458 2.792 ( -1.499 2.634 0.000) 3.031 2.839 ( -0.359 8.901 0.000) 8.908 2.845 ( -1.067 9.173 0.000) 9.235 2.860 ( 1.420 1.794 0.000) 2.288 2.887 ( -1.308 2.482 0.000) 2.806 2.944 ( 1.569 -1.374 0.000) 2.086 2.948 ( 0.863 -0.948 0.000) 1.282 2.996 ( 0.773 1.736 0.000) 1.900 3.008 ( -0.430 1.839 0.000) 1.889 3.071 ( 1.149 2.763 0.000) 2.992 3.088 ( -0.101 -3.581 0.000) 3.582 3.102 ( -0.241 -2.113 0.000) 2.127 3.109 ( -1.538 1.788 0.000) 2.359 3.199 ( 1.381 -1.353 0.000) 1.933 3.207 ( 1.263 -2.800 0.000) 3.072 3.229 ( -0.789 0.167 0.000) 0.807 3.242 ( -0.841 2.229 0.000) 2.382 3.264 ( 0.065 4.739 0.000) 4.740 3.267 ( -0.589 1.978 0.000) 2.063 3.336 ( 0.933 3.957 0.000) 4.065 3.348 ( -0.197 4.168 0.000) 4.172 3.521 ( 0.860 -5.973 0.000) 6.034 3.528 ( 0.008 -5.273 0.000) 5.273 3.597 ( 1.128 1.538 0.000) 1.907 3.611 ( -0.140 -4.943 0.000) 4.945 3.641 ( 1.180 3.699 0.000) 3.882 3.671 ( -0.824 5.062 0.000) 5.128 3.678 ( 3.020 7.819 0.000) 8.382 3.734 ( -1.635 5.764 0.000) 5.991 3.751 ( 3.019 -1.411 0.000) 3.332 3.763 ( -2.511 -1.536 0.000) 2.944 3.780 ( -2.232 -4.476 0.000) 5.002 3.812 ( -2.755 -1.089 0.000) 2.962 3.881 ( 2.367 -8.995 0.000) 9.301 3.954 ( -5.945 -7.008 0.000) 9.190 4.286 ( 6.187 -1.891 0.000) 6.470 4.352 ( -2.177 0.045 0.000) 2.178 4.461 ( 3.284 2.128 0.000) 3.913 4.486 ( 0.294 -7.079 0.000) 7.085 4.489 ( 0.128 -4.966 0.000) 4.967 4.541 ( -3.008 0.396 0.000) 3.034 4.542 ( 2.772 -4.062 0.000) 4.917 4.583 ( -1.741 0.702 0.000) 1.877 4.611 ( 0.015 7.138 0.000) 7.138 4.614 ( -0.240 7.093 0.000) 7.097 4.626 ( 0.458 6.540 0.000) 6.556 4.643 ( -1.723 3.088 0.000) 3.537 4.794 ( 0.391 4.644 0.000) 4.661 4.807 ( -0.834 4.628 0.000) 4.703 4.843 ( 1.974 3.890 0.000) 4.362 4.867 ( -0.106 2.709 0.000) 2.711 5.029 ( -0.459 2.262 0.000) 2.309 5.030 ( 0.693 -0.648 0.000) 0.948 5.080 ( -0.719 -0.535 0.000) 0.897 5.104 ( -1.107 -0.429 0.000) 1.187 5.150 ( 0.732 0.988 0.000) 1.229 5.189 ( -2.039 3.550 0.000) 4.094 5.270 ( 1.717 11.647 0.000) 11.773 5.272 ( 2.213 1.199 0.000) 2.517 5.320 ( 0.989 20.084 0.000) 20.109 5.409 ( -8.695 3.366 0.000) 9.324 5.739 ( 0.356 3.676 0.000) 3.693 5.747 ( -0.434 3.477 0.000) 3.504 5.779 ( 0.284 1.795 0.000) 1.817 5.783 ( -0.082 1.431 0.000) 1.433 5.881 ( 12.929 -9.024 0.000) 15.767 6.071 ( -7.264 -11.429 0.000) 13.542 6.448 ( 0.054 -0.899 0.000) 0.900 6.449 ( -0.140 -1.042 0.000) 1.051 6.458 ( 0.276 -1.381 0.000) 1.408 6.463 ( -0.193 -1.474 0.000) 1.487 7.894 ( 0.075 1.614 0.000) 1.616 7.898 ( -0.252 1.591 0.000) 1.611 7.901 ( 0.289 2.150 0.000) 2.170 7.905 ( -0.125 2.462 0.000) 2.466 8.178 ( 0.314 9.994 0.000) 9.999 8.184 ( -0.276 8.649 0.000) 8.653 8.327 ( -0.013 -0.768 0.000) 0.768 8.327 ( -0.057 -1.258 0.000) 1.259 8.848 ( 0.946 -1.369 0.000) 1.665 8.865 ( -0.502 -0.975 0.000) 1.097 8.878 ( 0.322 -1.838 0.000) 1.866 8.893 ( -0.907 -1.936 0.000) 2.138 8.975 ( 0.121 -7.453 0.000) 7.454 8.976 ( -0.012 -6.089 0.000) 6.089 9.045 ( 0.108 -8.937 0.000) 8.938 9.045 ( 0.037 -9.339 0.000) 9.339 10.086 ( 2.593 1.024 0.000) 2.788 10.142 ( -3.124 -2.387 0.000) 3.932 10.252 ( 1.369 -6.797 0.000) 6.933 10.271 ( -0.695 -7.174 0.000) 7.208 17.381 ( 0.009 -1.917 0.000) 1.917 17.381 ( -0.009 -1.918 0.000) 1.918 17.421 ( 0.011 -4.085 0.000) 4.085 17.422 ( -0.011 -4.088 0.000) 4.088 19.445 ( 0.001 9.352 0.000) 9.352 19.445 ( -0.013 9.350 0.000) 9.350 19.467 ( -0.027 8.687 0.000) 8.687 19.467 ( -0.027 8.687 0.000) 8.687 19.980 ( 1.761 17.104 0.000) 17.195 20.021 ( -2.173 19.493 0.000) 19.614 20.167 ( 11.169 11.377 0.000) 15.943 20.427 ( -16.183 4.654 0.000) 16.839 20.553 ( 0.006 -1.201 0.000) 1.201 20.553 ( -0.024 -1.222 0.000) 1.222 20.632 ( 0.045 -5.248 0.000) 5.248 20.633 ( -0.119 -5.270 0.000) 5.271 20.878 ( 0.874 -7.752 0.000) 7.801 20.895 ( -0.907 -7.542 0.000) 7.596 20.932 ( 7.992 -8.407 0.000) 11.599 21.029 ( -2.980 -10.409 0.000) 10.827 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.337 ( 0.000 -14.399 0.000) 14.399 1.337 ( 0.000 14.399 0.000) 14.399 1.459 ( 0.000 -10.442 0.000) 10.442 1.459 ( 0.000 10.442 0.000) 10.442 1.515 ( 0.000 -4.016 0.000) 4.016 1.515 ( 0.000 4.016 0.000) 4.016 1.561 ( 0.000 -7.212 0.000) 7.212 1.561 ( 0.000 7.212 0.000) 7.212 1.955 ( 0.000 -0.969 0.000) 0.969 1.955 ( 0.000 0.969 0.000) 0.969 1.988 ( 0.000 -3.325 0.000) 3.325 1.988 ( 0.000 3.325 0.000) 3.325 2.113 ( 0.000 -1.408 0.000) 1.408 2.113 ( 0.000 1.408 0.000) 1.408 2.194 ( 0.000 -1.099 0.000) 1.099 2.194 ( 0.000 1.099 0.000) 1.099 2.270 ( 0.000 -1.500 0.000) 1.500 2.270 ( 0.000 1.500 0.000) 1.500 2.397 ( 0.000 -4.307 0.000) 4.307 2.397 ( 0.000 4.307 0.000) 4.307 2.845 ( 0.000 -0.704 0.000) 0.704 2.845 ( 0.000 0.704 0.000) 0.704 2.865 ( 0.000 -2.603 0.000) 2.603 2.865 ( 0.000 2.603 0.000) 2.603 2.902 ( 0.000 -1.146 0.000) 1.146 2.902 ( 0.000 1.146 0.000) 1.146 2.929 ( 0.000 -0.652 0.000) 0.652 2.929 ( 0.000 0.652 0.000) 0.652 3.024 ( 0.000 -2.267 0.000) 2.267 3.024 ( 0.000 2.267 0.000) 2.267 3.055 ( 0.000 -1.400 0.000) 1.400 3.055 ( 0.000 1.400 0.000) 1.400 3.092 ( 0.000 -4.343 0.000) 4.343 3.092 ( 0.000 4.343 0.000) 4.343 3.099 ( 0.000 -1.777 0.000) 1.777 3.099 ( 0.000 1.777 0.000) 1.777 3.337 ( 0.000 -7.883 0.000) 7.883 3.337 ( 0.000 7.883 0.000) 7.883 3.363 ( 0.000 -2.358 0.000) 2.358 3.363 ( 0.000 2.358 0.000) 2.358 3.439 ( 0.000 -3.736 0.000) 3.736 3.439 ( 0.000 3.736 0.000) 3.736 3.448 ( 0.000 -4.001 0.000) 4.001 3.448 ( 0.000 4.001 0.000) 4.001 3.619 ( 0.000 -10.660 0.000) 10.660 3.619 ( 0.000 10.660 0.000) 10.660 3.626 ( 0.000 -11.545 0.000) 11.545 3.626 ( 0.000 11.545 0.000) 11.545 3.728 ( 0.000 -1.989 0.000) 1.989 3.728 ( 0.000 1.989 0.000) 1.989 3.740 ( 0.000 -0.999 0.000) 0.999 3.740 ( 0.000 0.999 0.000) 0.999 3.775 ( 0.000 -2.943 0.000) 2.943 3.775 ( 0.000 2.943 0.000) 2.943 3.955 ( 0.000 -7.707 0.000) 7.707 3.955 ( 0.000 7.707 0.000) 7.707 4.266 ( 0.000 -12.320 0.000) 12.320 4.266 ( 0.000 12.320 0.000) 12.320 4.361 ( 0.000 -1.699 0.000) 1.699 4.361 ( 0.000 1.699 0.000) 1.699 4.485 ( 0.000 -0.838 0.000) 0.838 4.485 ( 0.000 0.838 0.000) 0.838 4.585 ( 0.000 -1.705 0.000) 1.705 4.585 ( 0.000 1.705 0.000) 1.705 4.694 ( 0.000 -0.139 0.000) 0.139 4.694 ( 0.000 0.139 0.000) 0.139 4.695 ( 0.000 -0.621 0.000) 0.621 4.695 ( 0.000 0.621 0.000) 0.621 4.856 ( 0.000 -2.111 0.000) 2.111 4.856 ( 0.000 2.111 0.000) 2.111 4.862 ( 0.000 -0.624 0.000) 0.624 4.862 ( 0.000 0.624 0.000) 0.624 5.041 ( 0.000 -3.257 0.000) 3.257 5.041 ( 0.000 3.257 0.000) 3.257 5.108 ( 0.000 -1.877 0.000) 1.877 5.108 ( 0.000 1.877 0.000) 1.877 5.175 ( 0.000 -3.654 0.000) 3.654 5.175 ( 0.000 3.654 0.000) 3.654 5.331 ( 0.000 -1.313 0.000) 1.313 5.331 ( 0.000 1.313 0.000) 1.313 5.573 ( 0.000 -0.656 0.000) 0.656 5.573 ( 0.000 0.656 0.000) 0.656 5.773 ( 0.000 -9.975 0.000) 9.975 5.773 ( 0.000 9.975 0.000) 9.975 5.789 ( 0.000 -1.356 0.000) 1.356 5.789 ( 0.000 1.356 0.000) 1.356 5.814 ( 0.000 -12.861 0.000) 12.861 5.814 ( 0.000 12.861 0.000) 12.861 6.440 ( 0.000 -0.065 0.000) 0.065 6.440 ( 0.000 0.065 0.000) 0.065 6.443 ( 0.000 -0.508 0.000) 0.508 6.443 ( 0.000 0.508 0.000) 0.508 7.914 ( 0.000 -0.671 0.000) 0.671 7.914 ( 0.000 0.671 0.000) 0.671 7.924 ( 0.000 -0.794 0.000) 0.794 7.924 ( 0.000 0.794 0.000) 0.794 8.297 ( 0.000 -2.974 0.000) 2.974 8.297 ( 0.000 2.974 0.000) 2.974 8.310 ( 0.000 -2.746 0.000) 2.746 8.310 ( 0.000 2.746 0.000) 2.746 8.863 ( 0.000 -3.586 0.000) 3.586 8.863 ( 0.000 3.586 0.000) 3.586 8.870 ( 0.000 -0.277 0.000) 0.277 8.870 ( 0.000 0.277 0.000) 0.277 8.904 ( 0.000 -1.353 0.000) 1.353 8.904 ( 0.000 1.353 0.000) 1.353 8.921 ( 0.000 -1.762 0.000) 1.762 8.921 ( 0.000 1.762 0.000) 1.762 10.145 ( 0.000 -5.829 0.000) 5.829 10.145 ( 0.000 5.829 0.000) 5.829 10.152 ( 0.000 -1.544 0.000) 1.544 10.152 ( 0.000 1.544 0.000) 1.544 17.371 ( 0.000 -1.002 0.000) 1.002 17.371 ( 0.000 1.002 0.000) 1.002 17.371 ( 0.000 -1.004 0.000) 1.004 17.371 ( 0.000 1.004 0.000) 1.004 19.552 ( 0.000 -0.690 0.000) 0.690 19.552 ( 0.000 0.690 0.000) 0.690 19.552 ( 0.000 -0.690 0.000) 0.690 19.552 ( 0.000 0.690 0.000) 0.690 20.171 ( 0.000 -3.418 0.000) 3.418 20.171 ( 0.000 3.418 0.000) 3.418 20.426 ( 0.000 -17.686 0.000) 17.686 20.426 ( 0.000 17.686 0.000) 17.686 20.556 ( 0.000 -1.764 0.000) 1.764 20.556 ( 0.000 1.764 0.000) 1.764 20.556 ( 0.000 -1.982 0.000) 1.982 20.556 ( 0.000 1.982 0.000) 1.982 20.784 ( 0.000 -1.957 0.000) 1.957 20.784 ( 0.000 1.957 0.000) 1.957 20.875 ( 0.000 -5.378 0.000) 5.378 20.875 ( 0.000 5.378 0.000) 5.378 ======================= Grid point 14 (10/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.393 ( 5.588 -13.705 0.000) 14.800 1.393 ( 5.588 13.705 0.000) 14.800 1.471 ( 0.957 -9.472 0.000) 9.520 1.471 ( 0.957 9.472 0.000) 9.520 1.501 ( -1.344 -6.459 0.000) 6.598 1.501 ( -1.344 6.459 0.000) 6.598 1.508 ( -5.125 -10.847 0.000) 11.997 1.508 ( -5.125 10.847 0.000) 11.997 1.974 ( 1.527 -0.162 0.000) 1.536 1.974 ( 1.527 0.162 0.000) 1.536 1.991 ( -0.107 -1.945 0.000) 1.948 1.991 ( -0.107 1.945 0.000) 1.948 2.119 ( 0.979 -2.033 0.000) 2.256 2.119 ( 0.979 2.033 0.000) 2.256 2.156 ( -2.811 -1.622 0.000) 3.245 2.156 ( -2.811 1.622 0.000) 3.245 2.304 ( 3.017 -4.521 0.000) 5.436 2.304 ( 3.017 4.521 0.000) 5.436 2.365 ( -3.115 -4.881 0.000) 5.790 2.365 ( -3.115 4.881 0.000) 5.790 2.847 ( 0.246 -2.428 0.000) 2.441 2.847 ( 0.246 2.428 0.000) 2.441 2.856 ( -0.751 -3.077 0.000) 3.167 2.856 ( -0.751 3.077 0.000) 3.167 2.910 ( 0.737 -1.537 0.000) 1.704 2.910 ( 0.737 1.537 0.000) 1.704 2.922 ( -0.559 -2.095 0.000) 2.168 2.922 ( -0.559 2.095 0.000) 2.168 3.037 ( 0.955 -1.896 0.000) 2.122 3.037 ( 0.955 1.896 0.000) 2.122 3.050 ( -0.472 -1.818 0.000) 1.878 3.050 ( -0.472 1.818 0.000) 1.878 3.096 ( 0.305 -3.472 0.000) 3.485 3.096 ( 0.305 3.472 0.000) 3.485 3.099 ( -0.067 -2.119 0.000) 2.120 3.099 ( -0.067 2.119 0.000) 2.120 3.343 ( 0.593 -6.540 0.000) 6.566 3.343 ( 0.593 6.540 0.000) 6.566 3.356 ( -0.699 -4.021 0.000) 4.081 3.356 ( -0.699 4.021 0.000) 4.081 3.448 ( 0.742 -3.774 0.000) 3.846 3.448 ( 0.742 3.774 0.000) 3.846 3.454 ( 0.258 -3.641 0.000) 3.650 3.454 ( 0.258 3.641 0.000) 3.650 3.621 ( 0.230 -11.282 0.000) 11.285 3.621 ( 0.230 11.282 0.000) 11.285 3.625 ( -0.089 -11.698 0.000) 11.699 3.625 ( -0.089 11.698 0.000) 11.699 3.719 ( -0.260 -1.352 0.000) 1.376 3.719 ( -0.260 1.352 0.000) 1.376 3.728 ( -1.004 -0.798 0.000) 1.282 3.728 ( -1.004 0.798 0.000) 1.282 3.814 ( 3.637 -2.449 0.000) 4.385 3.814 ( 3.637 2.449 0.000) 4.385 3.896 ( -4.897 -3.993 0.000) 6.318 3.896 ( -4.897 3.993 0.000) 6.318 4.316 ( 3.425 -7.262 0.000) 8.029 4.316 ( 3.425 7.262 0.000) 8.029 4.353 ( -0.949 -3.015 0.000) 3.161 4.353 ( -0.949 3.015 0.000) 3.161 4.501 ( 2.153 -1.852 0.000) 2.839 4.501 ( 2.153 1.852 0.000) 2.839 4.556 ( -2.949 -1.106 0.000) 3.150 4.556 ( -2.949 1.106 0.000) 3.150 4.695 ( 0.056 -0.301 0.000) 0.306 4.695 ( 0.056 0.301 0.000) 0.306 4.695 ( 0.002 -0.486 0.000) 0.486 4.695 ( 0.002 0.486 0.000) 0.486 4.866 ( 0.775 -2.453 0.000) 2.573 4.866 ( 0.775 2.453 0.000) 2.573 4.870 ( 0.479 -1.604 0.000) 1.674 4.870 ( 0.479 1.604 0.000) 1.674 5.039 ( 0.249 -2.299 0.000) 2.313 5.039 ( 0.249 2.299 0.000) 2.313 5.067 ( -2.737 -2.510 0.000) 3.714 5.067 ( -2.737 2.510 0.000) 3.714 5.216 ( 3.218 -4.071 0.000) 5.189 5.216 ( 3.218 4.071 0.000) 5.189 5.282 ( -3.877 -4.269 0.000) 5.766 5.282 ( -3.877 4.269 0.000) 5.766 5.648 ( 6.249 -14.022 0.000) 15.351 5.648 ( 6.249 14.022 0.000) 15.351 5.747 ( -3.603 -17.210 0.000) 17.583 5.747 ( -3.603 17.210 0.000) 17.583 5.790 ( 0.168 -1.295 0.000) 1.306 5.790 ( 0.168 1.295 0.000) 1.306 5.798 ( -0.867 -3.736 0.000) 3.835 5.798 ( -0.867 3.736 0.000) 3.835 6.441 ( 0.083 -0.258 0.000) 0.271 6.441 ( 0.083 0.258 0.000) 0.271 6.442 ( -0.083 -0.440 0.000) 0.448 6.442 ( -0.083 0.440 0.000) 0.448 7.917 ( 0.214 -0.710 0.000) 0.742 7.917 ( 0.214 0.710 0.000) 0.742 7.921 ( -0.236 -0.770 0.000) 0.806 7.921 ( -0.236 0.770 0.000) 0.806 8.301 ( 0.347 -2.876 0.000) 2.897 8.301 ( 0.347 2.876 0.000) 2.897 8.307 ( -0.307 -2.765 0.000) 2.782 8.307 ( -0.307 2.765 0.000) 2.782 8.865 ( 0.235 -2.566 0.000) 2.576 8.865 ( 0.235 2.566 0.000) 2.576 8.869 ( -0.137 -0.649 0.000) 0.663 8.869 ( -0.137 0.649 0.000) 0.663 8.907 ( 0.369 -1.585 0.000) 1.627 8.907 ( 0.369 1.585 0.000) 1.627 8.916 ( -0.486 -1.820 0.000) 1.884 8.916 ( -0.486 1.820 0.000) 1.884 10.147 ( 0.184 -5.050 0.000) 5.053 10.147 ( 0.184 5.050 0.000) 5.053 10.151 ( -0.161 -3.118 0.000) 3.123 10.151 ( -0.161 3.118 0.000) 3.123 17.371 ( 0.009 -1.002 0.000) 1.002 17.371 ( 0.009 1.002 0.000) 1.002 17.371 ( -0.009 -1.003 0.000) 1.003 17.371 ( -0.009 1.003 0.000) 1.003 19.551 ( -0.022 -0.680 0.000) 0.680 19.551 ( -0.022 -0.659 0.000) 0.659 19.551 ( -0.022 0.659 0.000) 0.659 19.551 ( -0.022 0.680 0.000) 0.680 20.228 ( 5.776 -6.202 0.000) 8.475 20.228 ( 5.776 6.202 0.000) 8.475 20.353 ( -6.775 -12.571 0.000) 14.281 20.353 ( -6.775 12.571 0.000) 14.281 20.556 ( 0.025 -1.973 0.000) 1.973 20.556 ( 0.025 1.973 0.000) 1.973 20.556 ( -0.008 -1.989 0.000) 1.989 20.556 ( -0.008 1.989 0.000) 1.989 20.816 ( 2.670 -2.660 0.000) 3.769 20.816 ( 2.670 2.660 0.000) 3.769 20.859 ( -1.710 -4.892 0.000) 5.183 20.859 ( -1.710 4.892 0.000) 5.183 ======================= Grid point 27 (11/40) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.253 ( 0.000 0.000 12.514) 12.514 0.453 ( 0.000 0.000 21.106) 21.106 0.594 ( 0.000 0.000 26.205) 26.205 0.689 ( 0.000 0.000 13.034) 13.034 0.871 ( 0.000 0.000 5.999) 5.999 1.025 ( 0.000 0.000 -4.303) 4.303 1.298 ( 0.000 0.000 6.761) 6.761 1.389 ( 0.000 0.000 5.514) 5.514 1.472 ( 0.000 0.000 7.907) 7.907 1.663 ( 0.000 0.000 8.937) 8.937 1.808 ( 0.000 0.000 -6.493) 6.493 1.810 ( 0.000 0.000 -9.078) 9.078 1.831 ( 0.000 0.000 -8.627) 8.627 1.880 ( 0.000 0.000 -7.268) 7.268 1.916 ( 0.000 0.000 -0.365) 0.365 1.969 ( 0.000 0.000 1.552) 1.552 1.972 ( 0.000 0.000 -0.216) 0.216 2.067 ( 0.000 0.000 -2.783) 2.783 2.087 ( 0.000 0.000 -0.666) 0.666 2.127 ( 0.000 0.000 -1.129) 1.129 2.138 ( 0.000 0.000 0.673) 0.673 2.210 ( 0.000 0.000 6.889) 6.889 2.313 ( 0.000 0.000 -3.434) 3.434 2.759 ( 0.000 0.000 -6.056) 6.056 2.890 ( 0.000 0.000 -3.773) 3.773 2.962 ( 0.000 0.000 -4.909) 4.909 2.964 ( 0.000 0.000 2.105) 2.105 2.971 ( 0.000 0.000 2.179) 2.179 3.065 ( 0.000 0.000 1.798) 1.798 3.081 ( 0.000 0.000 -0.566) 0.566 3.128 ( 0.000 0.000 -0.422) 0.422 3.138 ( 0.000 0.000 -2.665) 2.665 3.185 ( 0.000 0.000 -1.380) 1.380 3.196 ( 0.000 0.000 -3.074) 3.074 3.206 ( 0.000 0.000 2.425) 2.425 3.232 ( 0.000 0.000 2.069) 2.069 3.258 ( 0.000 0.000 2.181) 2.181 3.299 ( 0.000 0.000 0.752) 0.752 3.305 ( 0.000 0.000 -10.365) 10.365 3.356 ( 0.000 0.000 -5.002) 5.002 3.480 ( 0.000 0.000 -6.391) 6.391 3.526 ( 0.000 0.000 0.628) 0.628 3.552 ( 0.000 0.000 -9.526) 9.526 3.558 ( 0.000 0.000 -9.997) 9.997 3.655 ( 0.000 0.000 -5.645) 5.645 3.682 ( 0.000 0.000 -1.689) 1.689 3.789 ( 0.000 0.000 -1.851) 1.851 3.792 ( 0.000 0.000 -2.850) 2.850 3.892 ( 0.000 0.000 3.050) 3.050 3.904 ( 0.000 0.000 -2.055) 2.055 3.944 ( 0.000 0.000 6.328) 6.328 3.964 ( 0.000 0.000 -2.000) 2.000 4.038 ( 0.000 0.000 0.615) 0.615 4.061 ( 0.000 0.000 6.960) 6.960 4.090 ( 0.000 0.000 0.435) 0.435 4.093 ( 0.000 0.000 -2.121) 2.121 4.104 ( 0.000 0.000 6.810) 6.810 4.151 ( 0.000 0.000 1.758) 1.758 4.156 ( 0.000 0.000 3.940) 3.940 4.196 ( 0.000 0.000 2.274) 2.274 4.244 ( 0.000 0.000 -0.722) 0.722 4.246 ( 0.000 0.000 4.686) 4.686 4.303 ( 0.000 0.000 -0.297) 0.297 4.327 ( 0.000 0.000 -1.629) 1.629 4.401 ( 0.000 0.000 -1.671) 1.671 4.433 ( 0.000 0.000 -0.395) 0.395 4.449 ( 0.000 0.000 5.905) 5.905 4.485 ( 0.000 0.000 -0.396) 0.396 4.497 ( 0.000 0.000 -0.731) 0.731 4.555 ( 0.000 0.000 -0.390) 0.390 4.563 ( 0.000 0.000 -0.074) 0.074 4.593 ( 0.000 0.000 0.641) 0.641 4.677 ( 0.000 0.000 5.604) 5.604 4.795 ( 0.000 0.000 3.485) 3.485 4.813 ( 0.000 0.000 -0.060) 0.060 4.858 ( 0.000 0.000 3.573) 3.573 4.920 ( 0.000 0.000 -3.596) 3.596 4.926 ( 0.000 0.000 -3.275) 3.275 5.195 ( 0.000 0.000 2.018) 2.018 5.225 ( 0.000 0.000 -0.873) 0.873 5.278 ( 0.000 0.000 6.486) 6.486 5.407 ( 0.000 0.000 3.951) 3.951 5.554 ( 0.000 0.000 1.927) 1.927 5.567 ( 0.000 0.000 1.695) 1.695 5.646 ( 0.000 0.000 0.865) 0.865 5.653 ( 0.000 0.000 -3.214) 3.214 5.655 ( 0.000 0.000 0.705) 0.705 6.011 ( 0.000 0.000 -15.930) 15.930 6.505 ( 0.000 0.000 -0.033) 0.033 6.623 ( 0.000 0.000 2.391) 2.391 6.656 ( 0.000 0.000 9.884) 9.884 7.325 ( 0.000 0.000 -12.414) 12.414 7.684 ( 0.000 0.000 -0.082) 0.082 7.696 ( 0.000 0.000 -0.210) 0.210 7.698 ( 0.000 0.000 -0.062) 0.062 7.709 ( 0.000 0.000 -0.267) 0.267 7.917 ( 0.000 0.000 1.659) 1.659 8.009 ( 0.000 0.000 7.575) 7.575 8.363 ( 0.000 0.000 -5.111) 5.111 8.415 ( 0.000 0.000 -2.731) 2.731 8.956 ( 0.000 0.000 2.432) 2.432 8.990 ( 0.000 0.000 0.183) 0.183 9.020 ( 0.000 0.000 1.061) 1.061 9.045 ( 0.000 0.000 1.631) 1.631 9.252 ( 0.000 0.000 0.004) 0.004 9.337 ( 0.000 0.000 -2.950) 2.950 9.382 ( 0.000 0.000 -0.409) 0.409 9.555 ( 0.000 0.000 -1.108) 1.108 10.086 ( 0.000 0.000 2.706) 2.706 10.512 ( 0.000 0.000 -8.977) 8.977 10.563 ( 0.000 0.000 -4.316) 4.316 10.574 ( 0.000 0.000 -1.677) 1.677 17.765 ( 0.000 0.000 6.684) 6.684 17.778 ( 0.000 0.000 16.484) 16.484 17.884 ( 0.000 0.000 14.051) 14.051 18.901 ( 0.000 0.000 -0.832) 0.832 18.915 ( 0.000 0.000 -1.062) 1.062 18.929 ( 0.000 0.000 0.247) 0.247 18.931 ( 0.000 0.000 -0.054) 0.054 19.019 ( 0.000 0.000 2.038) 2.038 19.021 ( 0.000 0.000 1.565) 1.565 19.194 ( 0.000 0.000 -0.998) 0.998 19.206 ( 0.000 0.000 -1.027) 1.027 19.268 ( 0.000 0.000 -9.720) 9.720 20.624 ( 0.000 0.000 1.092) 1.092 20.685 ( 0.000 0.000 -0.866) 0.866 20.773 ( 0.000 0.000 -2.818) 2.818 20.869 ( 0.000 0.000 2.954) 2.954 20.902 ( 0.000 0.000 4.037) 4.037 21.285 ( 0.000 0.000 -10.480) 10.480 21.292 ( 0.000 0.000 0.531) 0.531 21.379 ( 0.000 0.000 -1.040) 1.040 ======================= Grid point 28 (12/40) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.367 ( 13.462 0.000 6.133) 14.793 0.515 ( 5.942 0.000 18.342) 19.281 0.631 ( -5.715 0.000 14.509) 15.594 0.651 ( -15.232 0.000 1.980) 15.360 0.848 ( 19.230 0.000 15.597) 24.760 1.102 ( -2.022 0.000 0.048) 2.022 1.325 ( 2.470 0.000 6.425) 6.884 1.369 ( -2.008 0.000 5.812) 6.149 1.446 ( -2.366 0.000 9.267) 9.564 1.483 ( -10.672 0.000 13.718) 17.380 1.823 ( 1.569 0.000 -6.576) 6.761 1.828 ( 1.596 0.000 -5.321) 5.556 1.843 ( -0.038 0.000 -6.832) 6.832 1.858 ( -1.952 0.000 -6.891) 7.162 1.957 ( 5.679 0.000 -3.162) 6.500 1.968 ( 0.063 0.000 0.557) 0.560 1.971 ( -0.164 0.000 0.108) 0.196 2.085 ( 1.633 0.000 -2.155) 2.704 2.101 ( 1.339 0.000 -0.310) 1.374 2.108 ( -9.121 0.000 1.628) 9.265 2.114 ( -1.286 0.000 -1.356) 1.869 2.127 ( -1.210 0.000 0.208) 1.228 2.479 ( 12.847 0.000 -6.987) 14.624 2.679 ( -8.482 0.000 -7.692) 11.451 2.922 ( 4.097 0.000 -0.851) 4.184 2.966 ( 0.156 0.000 2.124) 2.130 2.969 ( -0.180 0.000 2.162) 2.170 2.973 ( -0.227 0.000 -2.596) 2.606 3.079 ( 2.365 0.000 -0.761) 2.484 3.124 ( -0.353 0.000 -0.356) 0.501 3.135 ( 3.502 0.000 1.952) 4.009 3.150 ( 1.257 0.000 -2.524) 2.820 3.177 ( -0.737 0.000 -2.209) 2.328 3.178 ( -1.557 0.000 -2.523) 2.965 3.184 ( -2.600 0.000 -0.956) 2.770 3.207 ( -2.917 0.000 0.999) 3.083 3.272 ( 1.166 0.000 1.393) 1.816 3.291 ( -0.805 0.000 0.885) 1.196 3.308 ( 1.544 0.000 -3.234) 3.584 3.345 ( -1.500 0.000 -2.889) 3.255 3.491 ( -0.314 0.000 -1.294) 1.331 3.525 ( 0.797 0.000 -6.733) 6.780 3.554 ( 0.144 0.000 -9.644) 9.645 3.554 ( -2.246 0.000 -0.684) 2.348 3.557 ( -0.133 0.000 -9.873) 9.874 3.641 ( -6.147 0.000 -2.245) 6.544 3.801 ( 6.443 0.000 -2.626) 6.957 3.889 ( 0.251 0.000 1.715) 1.733 3.897 ( -0.560 0.000 -1.752) 1.839 3.903 ( -0.972 0.000 1.659) 1.923 3.942 ( 1.113 0.000 0.989) 1.488 3.965 ( -0.805 0.000 0.569) 0.986 4.016 ( -1.074 0.000 3.011) 3.197 4.053 ( 1.526 0.000 0.523) 1.614 4.060 ( -3.363 0.000 0.875) 3.475 4.080 ( -1.109 0.000 0.528) 1.228 4.089 ( 2.816 0.000 4.744) 5.516 4.158 ( -2.490 0.000 1.586) 2.953 4.160 ( 0.492 0.000 4.407) 4.435 4.176 ( -1.268 0.000 4.222) 4.408 4.247 ( 2.060 0.000 0.230) 2.073 4.291 ( 3.865 0.000 2.136) 4.416 4.306 ( -2.848 0.000 2.260) 3.636 4.347 ( 1.097 0.000 -1.641) 1.974 4.356 ( -0.352 0.000 -0.233) 0.422 4.371 ( -4.610 0.000 0.426) 4.630 4.499 ( 1.502 0.000 -0.767) 1.687 4.525 ( -0.377 0.000 -1.054) 1.119 4.532 ( 6.081 0.000 1.719) 6.319 4.560 ( 1.333 0.000 0.542) 1.439 4.588 ( -0.929 0.000 0.403) 1.013 4.589 ( 1.074 0.000 -1.382) 1.750 4.651 ( -0.574 0.000 4.216) 4.255 4.717 ( -6.018 0.000 -0.934) 6.090 4.864 ( 3.337 0.000 3.849) 5.094 4.895 ( 0.640 0.000 4.571) 4.616 4.921 ( 0.124 0.000 -3.512) 3.514 4.924 ( -0.158 0.000 -3.351) 3.354 5.200 ( 0.693 0.000 0.966) 1.189 5.219 ( -0.542 0.000 -1.557) 1.649 5.315 ( 4.113 0.000 5.361) 6.757 5.394 ( -2.988 0.000 4.627) 5.508 5.557 ( 0.295 0.000 1.874) 1.898 5.563 ( -0.329 0.000 1.760) 1.790 5.648 ( 0.260 0.000 0.818) 0.859 5.653 ( -0.226 0.000 0.739) 0.773 5.771 ( 10.635 0.000 -11.255) 15.485 5.944 ( -7.086 0.000 -15.569) 17.106 6.517 ( 1.380 0.000 0.418) 1.442 6.557 ( -3.057 0.000 2.045) 3.678 6.796 ( 11.386 0.000 10.818) 15.705 7.076 ( -19.000 0.000 6.991) 20.245 7.686 ( 0.183 0.000 -0.087) 0.202 7.691 ( -0.308 0.000 -0.111) 0.327 7.703 ( 0.297 0.000 -0.181) 0.348 7.708 ( -0.172 0.000 -0.243) 0.298 7.919 ( 0.263 0.000 2.376) 2.391 7.940 ( -2.774 0.000 5.845) 6.470 8.378 ( 1.199 0.000 -4.842) 4.988 8.403 ( -1.324 0.000 -3.709) 3.939 8.963 ( 0.482 0.000 2.247) 2.298 8.968 ( -0.118 0.000 2.083) 2.086 9.023 ( 0.515 0.000 1.657) 1.735 9.042 ( -1.158 0.000 2.170) 2.460 9.334 ( 1.129 0.000 -4.260) 4.407 9.340 ( 0.105 0.000 -3.195) 3.197 9.474 ( 7.027 0.000 -4.611) 8.404 9.543 ( -1.593 0.000 -2.141) 2.669 10.272 ( 14.925 0.000 -11.754) 18.998 10.470 ( -5.946 0.000 -14.043) 15.250 10.557 ( 0.100 0.000 -1.325) 1.329 10.567 ( -0.715 0.000 -1.346) 1.524 17.773 ( 1.096 0.000 7.920) 7.995 17.791 ( -0.305 0.000 10.494) 10.499 18.000 ( 15.418 0.000 24.538) 28.980 18.538 ( -45.362 0.000 30.095) 54.438 18.904 ( 0.284 0.000 -0.823) 0.871 18.910 ( -0.382 0.000 -0.880) 0.959 18.930 ( 0.097 0.000 -0.005) 0.097 18.931 ( 0.021 0.000 -0.018) 0.028 19.019 ( 0.023 0.000 1.933) 1.933 19.020 ( -0.063 0.000 1.696) 1.697 19.197 ( 0.299 0.000 -1.005) 1.049 19.203 ( -0.280 0.000 -1.020) 1.058 20.613 ( 0.989 0.000 0.926) 1.355 20.642 ( -1.781 0.000 2.054) 2.718 20.876 ( 0.950 0.000 3.295) 3.429 20.892 ( -0.676 0.000 3.838) 3.897 21.122 ( 14.225 0.000 -17.578) 22.613 21.255 ( -3.317 0.000 -11.215) 11.695 21.319 ( 2.811 0.000 -0.850) 2.936 21.367 ( -1.644 0.000 -2.421) 2.926 ======================= Grid point 30 (13/40) ======================= q-point: ( 0.00 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.389 ( 0.000 12.643 9.515) 15.823 0.569 ( 0.000 11.745 13.139) 17.623 0.897 ( 0.000 7.718 1.614) 7.885 1.025 ( 0.000 24.894 8.738) 26.383 1.056 ( 0.000 8.359 -0.649) 8.384 1.153 ( 0.000 28.940 7.200) 29.822 1.345 ( 0.000 3.351 7.522) 8.235 1.445 ( 0.000 2.584 3.243) 4.146 1.683 ( 0.000 20.198 5.015) 20.811 1.789 ( 0.000 7.140 0.257) 7.144 1.821 ( 0.000 4.240 -7.113) 8.281 1.845 ( 0.000 1.581 -8.229) 8.379 1.888 ( 0.000 5.772 -3.517) 6.759 1.939 ( 0.000 4.450 0.545) 4.484 1.944 ( 0.000 5.567 -5.106) 7.554 2.005 ( 0.000 3.571 -0.892) 3.681 2.041 ( 0.000 5.556 1.333) 5.713 2.151 ( 0.000 6.579 0.426) 6.593 2.177 ( 0.000 5.478 -1.746) 5.749 2.188 ( 0.000 11.827 -3.847) 12.437 2.211 ( 0.000 1.032 5.189) 5.291 2.246 ( 0.000 10.978 -0.733) 11.003 2.328 ( 0.000 1.514 -1.250) 1.963 2.720 ( 0.000 -3.910 -6.528) 7.610 2.831 ( 0.000 -2.782 -0.920) 2.930 2.897 ( 0.000 -2.442 -4.538) 5.153 2.963 ( 0.000 -4.902 2.082) 5.326 3.009 ( 0.000 -3.172 -4.169) 5.239 3.018 ( 0.000 0.913 -1.645) 1.881 3.031 ( 0.000 -1.422 -0.942) 1.706 3.084 ( 0.000 -2.968 -0.567) 3.022 3.097 ( 0.000 -3.899 -0.980) 4.020 3.145 ( 0.000 -4.423 -6.248) 7.656 3.163 ( 0.000 -5.336 -1.311) 5.495 3.169 ( 0.000 -2.819 1.916) 3.409 3.212 ( 0.000 -3.821 -3.524) 5.198 3.252 ( 0.000 1.103 2.385) 2.628 3.258 ( 0.000 -0.376 -8.210) 8.219 3.368 ( 0.000 2.674 -1.377) 3.008 3.381 ( 0.000 1.247 1.055) 1.633 3.431 ( 0.000 -4.846 -4.840) 6.849 3.484 ( 0.000 -4.654 -6.128) 7.695 3.534 ( 0.000 -0.647 -6.580) 6.612 3.571 ( 0.000 -1.408 4.546) 4.759 3.584 ( 0.000 1.654 -1.128) 2.002 3.695 ( 0.000 -3.118 1.647) 3.526 3.710 ( 0.000 -5.155 -0.922) 5.237 3.741 ( 0.000 -3.814 0.572) 3.857 3.817 ( 0.000 -8.610 4.757) 9.837 3.872 ( 0.000 2.482 -2.651) 3.632 3.925 ( 0.000 -2.934 6.588) 7.212 3.989 ( 0.000 1.794 -1.148) 2.130 4.018 ( 0.000 -2.546 8.419) 8.796 4.079 ( 0.000 -5.139 3.468) 6.200 4.117 ( 0.000 1.924 4.564) 4.953 4.140 ( 0.000 5.312 1.857) 5.627 4.168 ( 0.000 1.542 1.640) 2.251 4.187 ( 0.000 4.008 -0.122) 4.010 4.191 ( 0.000 9.328 1.956) 9.531 4.233 ( 0.000 4.642 3.480) 5.802 4.275 ( 0.000 7.972 1.350) 8.086 4.352 ( 0.000 2.598 0.572) 2.661 4.365 ( 0.000 10.354 -1.437) 10.453 4.405 ( 0.000 3.485 -2.820) 4.483 4.431 ( 0.000 3.494 1.371) 3.753 4.487 ( 0.000 3.741 6.297) 7.324 4.489 ( 0.000 6.806 -0.021) 6.806 4.561 ( 0.000 5.570 -0.686) 5.612 4.598 ( 0.000 6.037 -1.859) 6.317 4.646 ( 0.000 5.998 -2.334) 6.436 4.684 ( 0.000 2.192 5.634) 6.045 4.720 ( 0.000 6.717 -2.160) 7.056 4.774 ( 0.000 -1.799 3.129) 3.609 4.825 ( 0.000 1.918 -1.308) 2.321 4.846 ( 0.000 6.923 -5.928) 9.114 4.915 ( 0.000 -0.836 -1.939) 2.111 4.938 ( 0.000 19.167 -18.166) 26.408 4.958 ( 0.000 6.615 -3.936) 7.698 5.179 ( 0.000 -1.359 1.814) 2.266 5.209 ( 0.000 -1.566 -1.069) 1.896 5.243 ( 0.000 -2.696 5.156) 5.818 5.376 ( 0.000 -2.742 3.532) 4.472 5.584 ( 0.000 2.819 1.403) 3.149 5.596 ( 0.000 2.583 0.634) 2.659 5.640 ( 0.000 -1.018 -3.234) 3.390 5.683 ( 0.000 2.440 0.431) 2.478 5.690 ( 0.000 3.939 0.159) 3.942 6.010 ( 0.000 0.012 -16.484) 16.484 6.496 ( 0.000 -0.829 0.092) 0.834 6.610 ( 0.000 -1.322 2.243) 2.603 6.629 ( 0.000 -2.557 8.856) 9.218 7.056 ( 0.000 -19.507 5.901) 20.380 7.723 ( 0.000 3.707 0.088) 3.708 7.735 ( 0.000 3.677 0.337) 3.693 7.766 ( 0.000 5.782 -1.029) 5.872 7.782 ( 0.000 5.833 -2.406) 6.309 7.917 ( 0.000 0.178 2.074) 2.081 7.997 ( 0.000 0.173 7.091) 7.093 8.350 ( 0.000 -1.288 -4.529) 4.709 8.399 ( 0.000 -1.557 -2.418) 2.876 8.940 ( 0.000 -1.571 2.140) 2.655 8.951 ( 0.000 -2.905 1.683) 3.357 9.000 ( 0.000 -2.007 1.020) 2.251 9.021 ( 0.000 -2.299 1.386) 2.685 9.206 ( 0.000 -4.501 0.080) 4.502 9.297 ( 0.000 -4.082 -3.084) 5.116 9.318 ( 0.000 -5.524 -1.024) 5.618 9.455 ( 0.000 -9.812 -0.861) 9.850 10.074 ( 0.000 -1.094 2.432) 2.666 10.434 ( 0.000 -7.574 -8.948) 11.723 10.511 ( 0.000 -5.959 -1.164) 6.071 10.512 ( 0.000 -4.284 -0.902) 4.378 17.696 ( 0.000 -7.115 13.505) 15.264 17.697 ( 0.000 -6.102 5.677) 8.335 17.783 ( 0.000 -8.648 10.646) 13.716 18.060 ( 0.000 -34.264 23.714) 41.670 19.012 ( 0.000 8.821 0.362) 8.829 19.022 ( 0.000 10.855 0.965) 10.897 19.054 ( 0.000 10.165 1.957) 10.352 19.068 ( 0.000 8.094 2.818) 8.571 19.188 ( 0.000 16.624 -0.916) 16.649 19.321 ( 0.000 11.340 -1.379) 11.424 19.343 ( 0.000 13.980 -1.855) 14.102 20.063 ( 0.000 26.831 -29.157) 39.623 20.617 ( 0.000 -0.772 0.966) 1.237 20.689 ( 0.000 0.301 -1.044) 1.086 20.764 ( 0.000 -0.958 -2.494) 2.672 20.842 ( 0.000 -2.588 2.926) 3.906 20.871 ( 0.000 -3.041 3.869) 4.921 21.227 ( 0.000 -6.021 0.799) 6.074 21.253 ( 0.000 -3.313 -9.738) 10.286 21.297 ( 0.000 -7.792 -0.459) 7.805 ======================= Grid point 31 (14/40) ======================= q-point: ( 0.33 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.488 ( 10.832 11.506 2.470) 15.994 0.699 ( 3.755 9.464 5.076) 11.377 0.743 ( -5.214 8.571 4.149) 10.856 0.932 ( -10.686 12.621 3.468) 16.897 1.128 ( 9.167 26.354 11.734) 30.270 1.228 ( 2.490 16.526 3.603) 17.096 1.380 ( 1.118 6.602 7.921) 10.372 1.418 ( -2.744 2.710 4.327) 5.796 1.658 ( -2.053 19.155 5.092) 19.927 1.676 ( -6.412 15.753 5.330) 17.824 1.841 ( 2.083 1.337 -5.584) 6.108 1.856 ( 0.042 1.730 -5.701) 5.958 1.899 ( 1.491 5.711 -3.844) 7.044 1.929 ( -1.230 5.892 -4.738) 7.660 1.966 ( 3.884 2.119 -3.491) 5.636 2.009 ( 0.270 3.668 -0.808) 3.765 2.029 ( -0.689 4.951 0.225) 5.004 2.104 ( -7.563 0.749 1.202) 7.694 2.166 ( 0.441 7.685 -0.125) 7.698 2.180 ( -0.651 6.989 -0.235) 7.023 2.208 ( 1.286 11.076 -2.818) 11.501 2.233 ( -1.186 10.830 -1.437) 10.989 2.471 ( 11.203 -0.599 -5.806) 12.632 2.646 ( -7.377 -2.900 -7.540) 10.940 2.862 ( 2.575 -3.656 -0.247) 4.479 2.897 ( -0.737 -3.252 -1.582) 3.690 2.975 ( 1.216 -3.613 1.128) 3.976 2.995 ( -0.770 -0.698 -0.547) 1.174 3.026 ( 1.447 -4.589 -3.117) 5.733 3.055 ( -0.645 -3.714 -1.214) 3.961 3.089 ( 1.725 -2.099 -1.139) 2.946 3.113 ( 1.126 -2.757 -0.575) 3.033 3.139 ( -0.447 -4.097 -5.549) 6.912 3.146 ( -1.813 -3.492 -2.242) 4.529 3.165 ( 0.504 -2.129 0.699) 2.297 3.196 ( -2.898 -0.345 -0.823) 3.032 3.245 ( 3.582 -2.083 -3.143) 5.200 3.299 ( 0.448 -1.359 -2.702) 3.057 3.346 ( -0.551 3.133 -2.204) 3.871 3.373 ( -1.715 1.139 -1.778) 2.720 3.441 ( 0.760 -4.861 -3.570) 6.079 3.467 ( -1.757 -3.666 -3.864) 5.608 3.533 ( 0.296 -1.683 -2.198) 2.784 3.556 ( -2.070 0.598 -0.727) 2.274 3.593 ( 2.488 1.494 0.073) 2.904 3.647 ( -3.205 -0.814 -1.561) 3.657 3.738 ( 2.061 -5.497 2.737) 6.477 3.774 ( -0.402 -4.252 2.088) 4.754 3.808 ( 1.969 -6.677 2.805) 7.506 3.856 ( -1.418 -3.893 2.048) 4.622 3.948 ( -0.222 0.383 1.615) 1.674 3.977 ( -2.730 1.382 2.746) 4.111 4.002 ( 3.418 -1.077 4.413) 5.684 4.074 ( -2.643 -1.391 3.887) 4.902 4.105 ( 0.726 -2.786 4.427) 5.281 4.130 ( -1.356 -1.256 3.754) 4.185 4.168 ( 0.831 8.530 0.366) 8.578 4.187 ( -0.754 8.176 -0.495) 8.226 4.212 ( 1.694 6.571 1.516) 6.953 4.244 ( -1.770 6.131 1.977) 6.681 4.259 ( 2.544 3.865 2.428) 5.225 4.326 ( -4.244 3.334 0.947) 5.480 4.371 ( 1.201 7.860 -0.562) 7.971 4.397 ( -0.015 3.613 0.506) 3.648 4.428 ( 0.565 6.674 -0.952) 6.765 4.454 ( -1.723 7.975 0.611) 8.181 4.555 ( 4.595 3.572 0.369) 5.832 4.603 ( 3.144 4.294 1.265) 5.470 4.609 ( 0.955 5.334 -0.911) 5.495 4.629 ( -1.826 4.586 -1.750) 5.237 4.669 ( -1.741 2.736 4.361) 5.435 4.675 ( -4.170 4.209 0.508) 5.946 4.756 ( 1.151 6.713 -4.641) 8.242 4.814 ( -4.249 10.925 -9.246) 14.929 4.857 ( 2.354 0.287 0.206) 2.381 4.897 ( -1.091 0.541 2.033) 2.370 4.943 ( 1.112 6.152 -4.364) 7.624 4.961 ( -0.311 5.962 -3.104) 6.728 5.186 ( 0.996 -1.443 0.881) 1.962 5.207 ( -0.792 -1.131 -1.864) 2.320 5.285 ( 4.272 -2.395 4.214) 6.461 5.361 ( -2.910 -2.755 3.657) 5.425 5.588 ( 0.375 2.854 1.336) 3.173 5.595 ( -0.374 2.934 1.130) 3.167 5.669 ( 0.884 1.539 -0.447) 1.830 5.680 ( -0.360 2.325 0.356) 2.379 5.783 ( 9.910 1.412 -11.189) 15.013 5.947 ( -6.746 0.332 -16.060) 17.423 6.508 ( 1.317 -0.895 0.526) 1.678 6.546 ( -2.881 -1.111 2.077) 3.721 6.747 ( 8.680 -4.598 9.586) 13.725 6.932 ( -10.736 -11.922 9.874) 18.838 7.726 ( 0.290 3.723 0.099) 3.735 7.732 ( -0.334 3.696 0.186) 3.716 7.768 ( 0.295 6.003 -0.924) 6.081 7.776 ( -0.508 6.169 -1.451) 6.357 7.922 ( 0.584 0.526 2.861) 2.967 7.949 ( -2.768 1.295 5.653) 6.426 8.361 ( 1.112 -1.484 -4.144) 4.540 8.386 ( -1.314 -1.597 -3.117) 3.741 8.945 ( 0.402 -1.809 1.903) 2.657 8.949 ( 0.259 -1.756 1.932) 2.624 9.001 ( 0.408 -2.128 1.480) 2.624 9.018 ( -0.946 -2.360 1.891) 3.169 9.288 ( 2.151 -4.783 -4.477) 6.896 9.298 ( 0.025 -4.173 -3.239) 5.283 9.357 ( 5.765 -9.755 -1.193) 11.394 9.436 ( -2.315 -10.257 -1.526) 10.626 10.193 ( 10.805 -5.541 -3.963) 12.773 10.369 ( -7.030 -8.407 -8.754) 14.026 10.510 ( 0.224 -4.493 -0.848) 4.578 10.515 ( -0.119 -4.885 -1.161) 5.022 17.702 ( 0.754 -6.377 7.101) 9.574 17.711 ( 0.267 -7.135 9.199) 11.645 17.823 ( 5.455 -12.577 16.655) 21.571 17.968 ( -8.589 -25.712 23.189) 35.674 19.014 ( 0.209 9.309 0.466) 9.323 19.019 ( -0.283 10.305 0.772) 10.337 19.060 ( 0.477 9.450 2.354) 9.751 19.066 ( -0.241 8.481 2.728) 8.912 19.242 ( 5.498 17.257 -1.314) 18.159 19.310 ( -1.461 11.664 -1.347) 11.832 19.372 ( 4.534 18.502 -2.450) 19.207 19.641 ( -26.236 32.327 -9.071) 42.611 20.607 ( 0.893 -0.676 0.878) 1.424 20.635 ( -1.820 -0.772 1.936) 2.767 20.847 ( 0.936 -2.868 3.197) 4.396 20.863 ( -0.671 -2.924 3.757) 4.808 21.079 ( 14.055 -4.032 -14.119) 20.326 21.221 ( -3.503 -3.540 -10.151) 11.307 21.244 ( 1.744 -6.675 0.373) 6.910 21.283 ( -1.770 -7.810 -1.273) 8.109 ======================= Grid point 33 (15/40) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.692 ( 0.000 17.184 5.471) 18.033 0.848 ( 0.000 15.627 3.718) 16.064 1.075 ( 0.000 10.447 -2.260) 10.688 1.142 ( 0.000 6.224 -7.073) 9.421 1.429 ( 0.000 5.650 5.836) 8.123 1.492 ( 0.000 13.992 6.017) 15.231 1.505 ( 0.000 3.522 0.461) 3.552 1.563 ( 0.000 9.740 0.364) 9.747 1.830 ( 0.000 1.626 -7.173) 7.355 1.891 ( 0.000 2.981 -6.955) 7.567 1.900 ( 0.000 1.896 -3.453) 3.940 1.990 ( 0.000 6.685 -3.931) 7.756 2.040 ( 0.000 7.082 -1.941) 7.343 2.053 ( 0.000 4.655 -1.182) 4.803 2.072 ( 0.000 6.184 0.111) 6.185 2.089 ( 0.000 3.926 0.127) 3.928 2.138 ( 0.000 3.196 0.197) 3.202 2.196 ( 0.000 0.271 3.972) 3.981 2.312 ( 0.000 1.044 -2.785) 2.974 2.415 ( 0.000 5.136 -6.122) 7.992 2.461 ( 0.000 19.345 0.093) 19.345 2.478 ( 0.000 23.088 1.000) 23.109 2.572 ( 0.000 19.700 -1.214) 19.737 2.694 ( 0.000 6.274 0.014) 6.274 2.807 ( 0.000 0.571 -1.337) 1.454 2.874 ( 0.000 0.100 -5.003) 5.004 2.903 ( 0.000 -0.833 -0.406) 0.927 2.940 ( 0.000 -2.957 -3.047) 4.246 2.968 ( 0.000 -1.844 0.827) 2.021 3.001 ( 0.000 -6.411 -3.394) 7.254 3.029 ( 0.000 -0.282 -0.009) 0.282 3.043 ( 0.000 -2.997 -3.673) 4.740 3.052 ( 0.000 -0.536 -7.433) 7.452 3.102 ( 0.000 -0.385 -1.059) 1.126 3.106 ( 0.000 -4.998 -5.357) 7.326 3.135 ( 0.000 -0.746 -3.025) 3.116 3.249 ( 0.000 -0.591 3.706) 3.753 3.259 ( 0.000 -0.939 -6.040) 6.113 3.311 ( 0.000 -5.912 -5.212) 7.881 3.340 ( 0.000 -4.486 -2.164) 4.981 3.381 ( 0.000 -4.240 2.868) 5.119 3.410 ( 0.000 -1.478 -1.864) 2.378 3.518 ( 0.000 -2.243 -2.848) 3.625 3.527 ( 0.000 -4.138 0.368) 4.154 3.616 ( 0.000 -1.743 2.348) 2.924 3.626 ( 0.000 2.393 9.549) 9.844 3.669 ( 0.000 2.102 4.153) 4.655 3.701 ( 0.000 -2.111 0.092) 2.112 3.726 ( 0.000 3.050 5.757) 6.515 3.860 ( 0.000 -3.098 6.346) 7.062 3.902 ( 0.000 -2.113 3.195) 3.831 3.908 ( 0.000 -9.190 5.216) 10.567 3.965 ( 0.000 -2.922 10.580) 10.976 4.052 ( 0.000 -0.998 3.201) 3.353 4.056 ( 0.000 -5.844 3.408) 6.765 4.083 ( 0.000 -1.223 1.113) 1.654 4.259 ( 0.000 4.604 -0.731) 4.662 4.303 ( 0.000 -6.001 1.897) 6.294 4.375 ( 0.000 5.463 1.405) 5.640 4.385 ( 0.000 8.962 0.977) 9.015 4.401 ( 0.000 11.564 0.306) 11.568 4.460 ( 0.000 4.427 0.312) 4.438 4.461 ( 0.000 10.699 1.571) 10.814 4.557 ( 0.000 4.551 1.056) 4.672 4.567 ( 0.000 4.691 5.972) 7.594 4.600 ( 0.000 7.875 -2.460) 8.250 4.604 ( 0.000 4.767 -0.379) 4.782 4.629 ( 0.000 -1.296 -0.852) 1.551 4.697 ( 0.000 -1.151 1.503) 1.893 4.710 ( 0.000 0.418 -2.605) 2.638 4.792 ( 0.000 4.901 1.427) 5.104 4.795 ( 0.000 3.916 -0.570) 3.957 4.816 ( 0.000 15.862 -3.596) 16.265 4.910 ( 0.000 6.406 -1.566) 6.595 4.956 ( 0.000 8.372 -1.172) 8.453 4.957 ( 0.000 7.109 -0.270) 7.114 5.096 ( 0.000 2.038 -1.428) 2.489 5.149 ( 0.000 0.018 -1.936) 1.936 5.158 ( 0.000 2.300 -0.314) 2.322 5.166 ( 0.000 -2.570 -1.642) 3.050 5.313 ( 0.000 -3.442 2.672) 4.358 5.323 ( 0.000 10.189 -17.375) 20.143 5.602 ( 0.000 -1.829 -4.057) 4.450 5.653 ( 0.000 3.965 0.169) 3.969 5.669 ( 0.000 3.524 -0.479) 3.557 5.735 ( 0.000 2.540 -0.524) 2.594 5.765 ( 0.000 2.886 -0.910) 3.026 6.008 ( 0.000 -0.784 -17.184) 17.202 6.477 ( 0.000 -0.989 0.563) 1.138 6.567 ( 0.000 -3.421 6.537) 7.378 6.571 ( 0.000 -2.839 2.202) 3.593 6.731 ( 0.000 -12.548 9.975) 16.029 7.816 ( 0.000 5.332 0.393) 5.347 7.830 ( 0.000 5.418 0.986) 5.507 7.874 ( 0.000 3.201 -0.652) 3.266 7.884 ( 0.000 2.602 -0.628) 2.676 7.968 ( 0.000 7.950 2.130) 8.230 8.054 ( 0.000 6.066 3.614) 7.061 8.320 ( 0.000 -1.453 -3.102) 3.425 8.360 ( 0.000 -2.132 -1.522) 2.619 8.891 ( 0.000 -3.027 1.197) 3.255 8.905 ( 0.000 -1.857 1.578) 2.437 8.944 ( 0.000 -3.619 0.787) 3.704 8.966 ( 0.000 -2.937 0.948) 3.086 9.093 ( 0.000 -6.504 -0.036) 6.504 9.181 ( 0.000 -7.531 -3.174) 8.172 9.182 ( 0.000 -8.149 -2.252) 8.454 9.209 ( 0.000 -13.710 0.046) 13.710 10.054 ( 0.000 -0.584 1.634) 1.735 10.273 ( 0.000 -7.597 -4.034) 8.601 10.368 ( 0.000 -7.908 -0.538) 7.926 10.405 ( 0.000 -6.542 -0.832) 6.595 17.549 ( 0.000 -6.964 8.593) 11.060 17.564 ( 0.000 -6.685 4.085) 7.834 17.606 ( 0.000 -8.468 6.330) 10.572 17.634 ( 0.000 -13.115 13.302) 18.680 19.226 ( 0.000 12.151 1.103) 12.201 19.272 ( 0.000 13.329 2.422) 13.547 19.274 ( 0.000 11.924 3.094) 12.319 19.281 ( 0.000 12.320 2.693) 12.611 19.569 ( 0.000 19.932 -3.057) 20.165 19.621 ( 0.000 18.358 -2.293) 18.501 19.675 ( 0.000 18.276 -3.477) 18.603 20.358 ( 0.000 7.377 -17.782) 19.252 20.592 ( 0.000 -1.827 0.498) 1.894 20.684 ( 0.000 -1.517 -1.506) 2.138 20.732 ( 0.000 -2.532 -2.418) 3.501 20.783 ( 0.000 -2.602 2.959) 3.940 20.786 ( 0.000 -5.496 3.242) 6.381 21.075 ( 0.000 -9.111 0.983) 9.164 21.110 ( 0.000 -10.369 0.607) 10.387 21.153 ( 0.000 -6.817 -7.731) 10.307 ======================= Grid point 34 (16/40) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.761 ( 7.313 15.476 0.074) 17.117 0.920 ( -0.188 12.951 -0.193) 12.954 0.944 ( -2.146 11.938 0.417) 12.136 1.095 ( -7.982 8.166 0.364) 11.425 1.420 ( 2.646 6.182 2.678) 7.238 1.478 ( -2.619 4.730 0.666) 5.447 1.558 ( 6.088 11.865 5.155) 14.297 1.636 ( 1.036 8.927 2.153) 9.241 1.868 ( 1.977 1.999 -6.694) 7.260 1.874 ( -0.777 3.964 -6.715) 7.836 1.926 ( 3.549 4.019 -1.508) 5.569 1.970 ( -0.959 7.451 -2.134) 7.809 1.989 ( -3.002 6.388 -0.561) 7.081 2.040 ( -2.996 3.615 0.781) 4.760 2.060 ( 0.053 4.515 -1.333) 4.708 2.077 ( -1.470 3.473 -1.696) 4.135 2.124 ( -0.493 3.466 0.170) 3.505 2.149 ( -2.970 2.844 0.393) 4.131 2.378 ( 3.880 1.698 -6.867) 8.068 2.413 ( -0.506 5.536 -6.391) 8.470 2.465 ( 0.481 18.221 0.375) 18.231 2.473 ( -0.302 20.114 0.013) 20.116 2.595 ( 2.784 17.478 -1.055) 17.730 2.662 ( -3.490 9.915 -1.138) 10.573 2.806 ( 0.705 -1.263 -0.236) 1.466 2.843 ( -2.821 -2.160 0.431) 3.579 2.918 ( 1.145 -1.099 -2.239) 2.744 2.933 ( -0.143 -2.446 -3.113) 3.961 2.979 ( 1.359 -0.250 -0.456) 1.455 3.007 ( -1.544 -0.786 -1.281) 2.155 3.041 ( 2.474 -3.313 -3.113) 5.176 3.058 ( 0.837 -3.433 -3.710) 5.123 3.064 ( 0.557 -3.002 -5.992) 6.725 3.077 ( -0.584 -0.926 -1.746) 2.060 3.127 ( 0.351 -2.805 -2.988) 4.113 3.155 ( -0.553 -2.469 -3.433) 4.265 3.204 ( 0.563 -0.433 -0.618) 0.941 3.251 ( -2.009 -2.855 -5.186) 6.251 3.318 ( 1.323 -5.162 -2.603) 5.930 3.355 ( -2.222 -4.131 0.492) 4.717 3.382 ( 2.635 -2.132 -1.748) 3.813 3.411 ( -0.458 -1.144 -2.697) 2.965 3.509 ( -0.036 -2.738 -0.390) 2.766 3.522 ( -0.850 -4.772 0.601) 4.884 3.611 ( 0.661 1.806 4.862) 5.229 3.639 ( -1.611 1.512 3.077) 3.788 3.673 ( 1.908 0.655 6.075) 6.401 3.705 ( -1.307 1.377 6.370) 6.647 3.753 ( 4.039 -0.391 3.960) 5.670 3.824 ( -2.856 -1.981 4.489) 5.677 3.910 ( 0.444 -6.181 2.980) 6.877 3.934 ( -1.677 -4.605 8.412) 9.735 3.948 ( 2.635 -3.685 8.510) 9.641 4.006 ( -3.023 -4.696 5.269) 7.678 4.079 ( 0.666 0.436 0.142) 0.809 4.087 ( 0.488 -4.366 5.740) 7.228 4.236 ( -0.498 1.070 -1.663) 2.040 4.268 ( -3.817 1.063 -1.747) 4.330 4.394 ( 0.989 8.379 0.488) 8.451 4.404 ( 0.016 11.025 0.482) 11.035 4.424 ( 4.629 3.184 0.941) 5.696 4.452 ( -0.358 9.562 1.718) 9.722 4.461 ( 0.487 7.541 1.359) 7.678 4.525 ( -3.444 3.671 -0.346) 5.046 4.581 ( 0.376 4.867 2.149) 5.334 4.585 ( -0.324 6.638 -0.093) 6.647 4.626 ( 1.513 0.145 -0.355) 1.560 4.662 ( -0.160 -3.315 1.311) 3.568 4.688 ( 1.126 3.879 0.557) 4.077 4.712 ( 0.050 2.323 0.735) 2.437 4.759 ( -1.606 4.737 -0.714) 5.052 4.768 ( -1.825 7.869 -1.112) 8.153 4.867 ( 4.171 12.082 -4.029) 13.402 4.923 ( 1.374 7.168 -1.778) 7.512 4.938 ( -1.853 10.332 -2.748) 10.850 4.961 ( -1.493 6.245 0.191) 6.424 5.099 ( -1.977 1.875 -3.247) 4.239 5.109 ( -1.010 4.278 -2.579) 5.096 5.151 ( 1.322 -1.599 0.095) 2.077 5.175 ( -0.418 -1.101 -1.360) 1.799 5.277 ( 0.599 1.665 -1.720) 2.468 5.316 ( -2.342 -0.466 -0.562) 2.453 5.656 ( 0.335 3.885 0.055) 3.900 5.664 ( -0.372 3.741 -0.227) 3.767 5.692 ( 4.287 0.828 -4.891) 6.557 5.728 ( -0.815 2.343 -0.970) 2.664 5.818 ( 6.760 1.329 -8.615) 11.031 5.952 ( -5.923 -0.396 -16.187) 17.241 6.486 ( 1.050 -1.195 0.950) 1.853 6.516 ( -2.254 -1.805 2.253) 3.662 6.638 ( 3.940 -5.944 6.933) 9.946 6.703 ( -2.845 -10.146 9.143) 13.952 7.819 ( 0.312 5.331 0.504) 5.364 7.826 ( -0.396 5.365 0.783) 5.436 7.877 ( 0.246 3.045 -0.615) 3.116 7.881 ( -0.220 2.759 -0.619) 2.836 7.984 ( 1.729 7.993 2.510) 8.554 8.026 ( -2.502 7.273 3.280) 8.362 8.329 ( 0.883 -1.575 -2.725) 3.269 8.349 ( -1.094 -1.907 -1.936) 2.929 8.898 ( 0.711 -2.816 1.105) 3.108 8.908 ( -0.056 -2.245 1.299) 2.594 8.945 ( 0.435 -3.419 1.124) 3.625 8.960 ( -0.802 -3.195 1.343) 3.557 9.134 ( 3.606 -9.521 -0.873) 10.219 9.181 ( -0.254 -7.706 -3.326) 8.397 9.183 ( 0.020 -8.160 -2.262) 8.468 9.192 ( -1.808 -12.926 0.026) 13.052 10.108 ( 5.340 -2.874 -0.035) 6.065 10.215 ( -5.413 -6.438 -2.668) 8.824 10.385 ( 1.136 -7.439 -0.946) 7.585 10.400 ( -0.499 -6.800 -0.905) 6.878 17.557 ( 0.690 -7.312 7.774) 10.695 17.565 ( -0.052 -7.017 5.073) 8.659 17.608 ( 0.323 -9.078 7.768) 11.952 17.622 ( -1.067 -11.592 11.750) 16.540 19.234 ( 0.828 12.296 1.411) 12.404 19.254 ( -1.163 12.583 2.130) 12.815 19.281 ( 0.201 12.325 2.791) 12.639 19.282 ( 0.086 12.464 2.942) 12.806 19.587 ( 1.439 18.420 -2.520) 18.647 19.611 ( -1.050 18.158 -2.303) 18.334 19.782 ( 12.061 19.685 -5.480) 23.728 20.097 ( -20.681 15.743 -11.222) 28.310 20.585 ( 0.597 -1.640 0.604) 1.847 20.609 ( -1.908 -1.918 1.436) 3.063 20.768 ( 0.765 -5.020 2.906) 5.850 20.781 ( -0.543 -5.336 3.393) 6.347 20.982 ( 11.286 -5.382 -8.077) 14.886 21.083 ( 0.695 -9.279 0.646) 9.327 21.100 ( -1.021 -10.043 0.747) 10.122 21.120 ( -3.847 -6.794 -8.192) 11.317 ======================= Grid point 36 (17/40) ======================= q-point: ( 0.00 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.028 ( 0.000 16.329 1.933) 16.443 1.144 ( 0.000 13.519 -2.071) 13.676 1.279 ( 0.000 7.164 -7.936) 10.691 1.279 ( 0.000 9.421 -5.582) 10.950 1.544 ( 0.000 4.842 2.731) 5.559 1.553 ( 0.000 0.464 -0.619) 0.774 1.588 ( 0.000 -2.529 4.164) 4.872 1.620 ( 0.000 -1.292 -2.501) 2.815 1.867 ( 0.000 2.221 -6.327) 6.705 1.940 ( 0.000 2.503 -1.188) 2.770 1.954 ( 0.000 3.142 -5.006) 5.910 1.997 ( 0.000 -3.340 -1.087) 3.513 2.096 ( 0.000 -1.151 -2.435) 2.693 2.103 ( 0.000 0.392 0.606) 0.722 2.159 ( 0.000 3.176 -3.322) 4.596 2.165 ( 0.000 0.490 -3.771) 3.803 2.169 ( 0.000 3.020 -6.861) 7.496 2.200 ( 0.000 1.250 0.824) 1.497 2.266 ( 0.000 -3.970 -4.369) 5.903 2.396 ( 0.000 -3.937 -5.522) 6.782 2.753 ( 0.000 5.350 -4.699) 7.121 2.796 ( 0.000 1.565 1.272) 2.017 2.824 ( 0.000 3.197 -2.056) 3.801 2.852 ( 0.000 -1.548 -0.343) 1.586 2.858 ( 0.000 -0.832 -2.842) 2.961 2.870 ( 0.000 8.634 -0.757) 8.667 2.897 ( 0.000 3.555 0.536) 3.595 2.949 ( 0.000 -1.234 -0.248) 1.259 2.997 ( 0.000 1.523 -5.760) 5.958 3.006 ( 0.000 5.294 -0.118) 5.295 3.027 ( 0.000 0.406 -2.225) 2.261 3.054 ( 0.000 4.765 2.686) 5.470 3.082 ( 0.000 5.014 -1.409) 5.208 3.095 ( 0.000 6.752 -1.903) 7.015 3.175 ( 0.000 4.640 -4.853) 6.714 3.188 ( 0.000 8.029 -1.650) 8.196 3.203 ( 0.000 2.308 1.267) 2.633 3.222 ( 0.000 -2.307 0.063) 2.308 3.246 ( 0.000 -2.216 -0.040) 2.217 3.297 ( 0.000 5.121 0.406) 5.137 3.302 ( 0.000 -0.662 2.147) 2.246 3.397 ( 0.000 -1.523 0.878) 1.758 3.442 ( 0.000 -2.830 -3.535) 4.528 3.451 ( 0.000 -3.642 -2.526) 4.432 3.644 ( 0.000 -3.736 1.624) 4.074 3.657 ( 0.000 4.400 2.711) 5.168 3.689 ( 0.000 -8.607 3.870) 9.437 3.759 ( 0.000 0.438 0.913) 1.013 3.762 ( 0.000 5.107 9.097) 10.432 3.781 ( 0.000 5.621 6.763) 8.794 3.810 ( 0.000 -5.004 9.057) 10.347 3.837 ( 0.000 -0.303 5.544) 5.552 3.903 ( 0.000 -2.234 5.687) 6.110 3.958 ( 0.000 -3.146 7.970) 8.568 3.970 ( 0.000 -4.316 8.162) 9.232 4.100 ( 0.000 -0.769 0.319) 0.833 4.171 ( 0.000 -4.106 2.585) 4.852 4.320 ( 0.000 1.872 -2.172) 2.867 4.444 ( 0.000 -0.126 -0.683) 0.695 4.459 ( 0.000 -4.656 -1.400) 4.862 4.481 ( 0.000 0.167 -0.039) 0.171 4.493 ( 0.000 -9.186 -0.827) 9.223 4.568 ( 0.000 0.621 0.422) 0.751 4.628 ( 0.000 1.739 0.556) 1.826 4.629 ( 0.000 8.355 2.820) 8.818 4.647 ( 0.000 4.691 2.141) 5.156 4.672 ( 0.000 4.414 0.998) 4.525 4.673 ( 0.000 4.688 3.319) 5.744 4.768 ( 0.000 5.639 -3.380) 6.574 4.772 ( 0.000 4.614 -1.248) 4.779 4.830 ( 0.000 1.179 0.262) 1.208 4.868 ( 0.000 1.929 0.369) 1.964 5.015 ( 0.000 -1.430 -0.374) 1.478 5.025 ( 0.000 4.680 -1.878) 5.043 5.078 ( 0.000 -1.307 -0.984) 1.636 5.096 ( 0.000 0.823 1.706) 1.894 5.184 ( 0.000 5.057 -0.964) 5.148 5.198 ( 0.000 1.829 -2.068) 2.761 5.212 ( 0.000 4.599 -0.705) 4.652 5.223 ( 0.000 10.844 -2.656) 11.165 5.293 ( 0.000 12.892 -1.130) 12.942 5.464 ( 0.000 4.430 -11.352) 12.186 5.561 ( 0.000 -2.265 -4.108) 4.691 5.727 ( 0.000 3.235 -0.973) 3.378 5.734 ( 0.000 2.804 -1.596) 3.226 5.772 ( 0.000 1.059 -1.512) 1.846 5.791 ( 0.000 -0.116 -0.869) 0.877 5.939 ( 0.000 -7.468 -14.883) 16.651 6.465 ( 0.000 0.004 1.501) 1.501 6.504 ( 0.000 -3.217 2.944) 4.361 6.507 ( 0.000 -2.410 4.424) 5.038 6.564 ( 0.000 -5.289 5.625) 7.721 7.906 ( 0.000 3.116 0.712) 3.197 7.908 ( 0.000 1.133 1.111) 1.587 7.913 ( 0.000 1.325 1.075) 1.707 7.918 ( 0.000 2.848 1.026) 3.027 8.169 ( 0.000 10.300 -0.121) 10.301 8.200 ( 0.000 7.462 1.414) 7.595 8.304 ( 0.000 -0.019 -1.516) 1.516 8.333 ( 0.000 -0.436 -0.085) 0.444 8.834 ( 0.000 -2.497 -0.247) 2.510 8.872 ( 0.000 -3.134 -0.516) 3.176 8.879 ( 0.000 -0.643 1.135) 1.305 8.914 ( 0.000 -2.424 0.797) 2.552 8.971 ( 0.000 -5.490 -0.506) 5.514 8.978 ( 0.000 -8.635 0.141) 8.637 9.018 ( 0.000 -8.294 -2.181) 8.576 9.019 ( 0.000 -7.713 -1.618) 7.881 10.065 ( 0.000 2.076 0.500) 2.135 10.161 ( 0.000 -3.482 -1.494) 3.789 10.225 ( 0.000 -6.179 -0.428) 6.193 10.267 ( 0.000 -7.173 -0.912) 7.230 17.443 ( 0.000 -3.604 5.082) 6.230 17.456 ( 0.000 -4.070 3.185) 5.168 17.464 ( 0.000 -5.162 6.351) 8.184 17.471 ( 0.000 -5.033 3.981) 6.417 19.450 ( 0.000 9.681 1.573) 9.808 19.491 ( 0.000 8.301 2.349) 8.627 19.494 ( 0.000 9.467 3.530) 10.104 19.506 ( 0.000 9.241 3.530) 9.893 19.918 ( 0.000 14.935 -4.468) 15.589 20.002 ( 0.000 13.441 -4.740) 14.252 20.002 ( 0.000 19.691 -3.710) 20.037 20.438 ( 0.000 1.723 -10.669) 10.807 20.550 ( 0.000 -1.909 -0.537) 1.983 20.613 ( 0.000 -4.834 -1.088) 4.955 20.644 ( 0.000 -7.230 -2.647) 7.699 20.666 ( 0.000 -6.292 2.392) 6.731 20.770 ( 0.000 0.805 1.547) 1.744 20.899 ( 0.000 -7.665 2.094) 7.946 20.926 ( 0.000 -7.375 1.475) 7.521 20.996 ( 0.000 -8.551 -4.662) 9.739 ======================= Grid point 37 (18/40) ======================= q-point: ( 0.33 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.068 ( 4.261 15.125 -1.562) 15.792 1.172 ( -5.946 11.996 -5.669) 14.540 1.188 ( 3.482 11.870 -1.953) 12.524 1.272 ( -3.841 8.747 -3.531) 10.185 1.529 ( 0.374 4.104 0.968) 4.233 1.545 ( -0.884 1.485 -0.323) 1.758 1.628 ( 3.530 -3.165 2.885) 5.550 1.665 ( 1.001 -3.673 -0.356) 3.823 1.907 ( 2.832 2.066 -5.706) 6.697 1.938 ( -0.974 2.744 -5.115) 5.886 1.973 ( 3.422 2.002 -0.366) 3.981 2.007 ( 0.602 -2.206 -0.677) 2.385 2.086 ( -1.868 1.012 -1.641) 2.684 2.099 ( -0.501 2.699 -2.044) 3.422 2.107 ( -1.485 1.453 -1.406) 2.508 2.126 ( -3.637 1.547 -1.776) 4.333 2.161 ( -0.892 2.145 -5.999) 6.433 2.172 ( -1.553 0.445 -3.300) 3.674 2.319 ( 3.673 -4.961 -6.183) 8.737 2.375 ( -2.264 -4.791 -6.282) 8.219 2.755 ( 0.667 4.472 -3.479) 5.705 2.788 ( -2.794 2.353 -1.430) 3.923 2.807 ( 1.128 4.277 0.024) 4.423 2.837 ( 0.821 2.160 -0.262) 2.326 2.843 ( -1.368 5.048 -1.908) 5.568 2.880 ( -2.325 2.757 -0.322) 3.621 2.923 ( 2.877 -0.708 -0.212) 2.970 2.956 ( -0.292 -0.646 0.645) 0.958 2.991 ( 2.112 2.828 -3.362) 4.875 3.020 ( -0.498 0.893 -4.810) 4.918 3.047 ( 0.925 2.184 -1.185) 2.651 3.050 ( -0.124 3.645 -0.030) 3.647 3.076 ( -0.315 6.721 -0.107) 6.730 3.085 ( -0.804 4.590 -1.001) 4.766 3.171 ( 0.103 9.479 -2.445) 9.790 3.181 ( -0.412 4.556 -3.440) 5.724 3.209 ( -0.396 0.248 1.424) 1.498 3.216 ( -1.013 -0.690 -0.732) 1.428 3.242 ( 1.899 1.827 0.363) 2.660 3.280 ( -1.974 -0.046 1.456) 2.453 3.344 ( 3.053 0.989 0.341) 3.227 3.385 ( -1.401 -1.112 0.473) 1.851 3.445 ( 0.403 -2.725 -3.188) 4.214 3.451 ( -0.106 -3.268 -2.877) 4.355 3.667 ( 1.922 -2.940 2.465) 4.291 3.682 ( 1.541 5.329 2.967) 6.291 3.689 ( 0.438 -7.196 4.336) 8.413 3.732 ( -2.622 1.644 2.627) 4.059 3.775 ( 1.180 4.093 8.056) 9.113 3.795 ( -0.379 1.114 6.984) 7.082 3.810 ( 1.832 -0.014 7.376) 7.600 3.842 ( -0.041 -3.395 5.917) 6.822 3.899 ( -0.526 -1.184 7.463) 7.575 3.935 ( -2.880 -2.836 8.057) 9.013 3.968 ( 2.160 -5.389 7.528) 9.507 4.034 ( -4.380 -3.873 6.361) 8.640 4.237 ( 4.404 0.421 -3.808) 5.837 4.314 ( -3.124 1.348 -2.898) 4.469 4.434 ( 2.755 0.622 -1.041) 3.010 4.472 ( 0.072 -4.565 -1.042) 4.683 4.479 ( 1.044 -5.106 -0.616) 5.248 4.524 ( 2.108 -4.452 -0.781) 4.987 4.557 ( -1.895 0.785 0.703) 2.169 4.573 ( -4.714 -1.975 -1.312) 5.276 4.632 ( 0.284 7.608 2.394) 7.981 4.639 ( -0.446 6.944 2.056) 7.255 4.675 ( 0.429 4.655 2.919) 5.511 4.679 ( 0.075 4.402 2.575) 5.100 4.774 ( 0.500 4.657 -1.181) 4.831 4.786 ( -0.214 4.396 -1.512) 4.654 4.831 ( 1.894 3.443 -0.878) 4.026 4.865 ( -0.917 2.706 -0.260) 2.869 5.024 ( 1.130 2.798 -0.776) 3.116 5.036 ( 0.205 -0.598 0.692) 0.938 5.069 ( 0.318 -1.978 0.114) 2.006 5.113 ( -3.756 0.610 -0.510) 3.839 5.138 ( 2.819 1.572 -0.421) 3.255 5.185 ( -1.977 3.653 -0.825) 4.235 5.241 ( 1.316 11.503 -2.487) 11.842 5.246 ( 1.013 9.007 -2.853) 9.503 5.293 ( 0.970 10.257 -1.593) 10.425 5.355 ( -5.750 4.661 -4.302) 8.561 5.695 ( 7.387 -1.571 -8.441) 11.327 5.728 ( 0.143 3.143 -1.117) 3.339 5.732 ( -0.179 2.938 -1.415) 3.266 5.762 ( -1.239 0.874 -2.496) 2.921 5.809 ( 2.642 -2.010 -3.582) 4.884 5.893 ( -4.734 -6.626 -12.893) 15.250 6.469 ( 0.465 -0.289 1.786) 1.868 6.483 ( -1.004 -1.251 2.564) 3.024 6.533 ( 1.451 -4.327 4.764) 6.597 6.555 ( -0.922 -5.123 5.419) 7.514 7.906 ( 0.113 2.351 0.952) 2.539 7.910 ( -0.218 1.880 1.082) 2.180 7.912 ( 0.274 1.873 0.912) 2.101 7.917 ( -0.173 2.339 0.976) 2.540 8.177 ( 0.747 9.667 0.212) 9.698 8.192 ( -0.781 8.254 0.965) 8.347 8.311 ( 0.686 -0.062 -1.113) 1.309 8.325 ( -0.725 -0.269 -0.411) 0.875 8.842 ( 0.848 -2.541 -0.313) 2.697 8.860 ( -0.986 -2.643 -0.381) 2.847 8.889 ( 0.869 -1.510 1.036) 2.027 8.906 ( -0.790 -2.185 0.936) 2.505 8.974 ( 0.252 -6.467 -0.288) 6.479 8.978 ( -0.094 -7.985 0.020) 7.986 9.018 ( 0.061 -8.049 -2.083) 8.314 9.019 ( -0.014 -7.887 -1.889) 8.110 10.086 ( 2.081 0.780 0.067) 2.224 10.131 ( -2.566 -1.908 -0.822) 3.302 10.242 ( 1.239 -6.656 -0.759) 6.813 10.260 ( -0.685 -7.061 -0.893) 7.150 17.446 ( 0.283 -3.792 5.021) 6.298 17.452 ( -0.325 -4.088 4.425) 6.033 17.466 ( 0.194 -4.991 4.985) 7.057 17.469 ( -0.170 -4.991 4.153) 6.495 19.460 ( 0.951 9.690 1.973) 9.935 19.480 ( -1.146 9.620 2.815) 10.088 19.496 ( 0.429 8.466 2.802) 8.928 19.504 ( -0.330 8.889 3.347) 9.504 19.937 ( 2.088 16.264 -3.866) 16.847 19.980 ( -2.175 18.550 -3.679) 19.036 20.094 ( 9.385 11.391 -6.432) 16.099 20.306 ( -12.274 6.025 -9.748) 16.792 20.546 ( 0.183 -1.880 -0.347) 1.920 20.561 ( -1.457 -2.741 0.169) 3.109 20.659 ( 0.371 -5.947 1.785) 6.221 20.664 ( -0.179 -6.167 2.336) 6.597 20.877 ( 6.823 -5.331 -3.727) 9.427 20.905 ( 0.648 -7.419 1.898) 7.685 20.919 ( -0.616 -7.450 1.581) 7.641 20.970 ( -3.070 -7.961 -4.678) 9.730 ======================= Grid point 39 (19/40) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.273 ( 0.000 -4.935 -3.863) 6.267 1.273 ( 0.000 4.935 -3.863) 6.267 1.379 ( 0.000 -0.975 -8.473) 8.529 1.379 ( 0.000 0.975 -8.473) 8.529 1.521 ( 0.000 -0.835 3.816) 3.907 1.521 ( 0.000 0.835 3.816) 3.907 1.588 ( 0.000 -0.710 -0.155) 0.727 1.588 ( 0.000 0.710 -0.155) 0.727 1.923 ( 0.000 -3.453 -3.324) 4.793 1.923 ( 0.000 3.453 -3.324) 4.793 1.991 ( 0.000 -0.903 -1.128) 1.445 1.991 ( 0.000 0.903 -1.128) 1.445 2.075 ( 0.000 -1.059 -1.366) 1.728 2.075 ( 0.000 1.059 -1.366) 1.728 2.177 ( 0.000 -0.689 -4.057) 4.115 2.177 ( 0.000 0.689 -4.057) 4.115 2.197 ( 0.000 -1.327 -5.704) 5.856 2.197 ( 0.000 1.327 -5.704) 5.856 2.296 ( 0.000 -5.520 -6.399) 8.451 2.296 ( 0.000 5.520 -6.399) 8.451 2.795 ( 0.000 -0.847 -3.191) 3.301 2.795 ( 0.000 0.847 -3.191) 3.301 2.827 ( 0.000 -0.247 -1.572) 1.591 2.827 ( 0.000 0.247 -1.572) 1.591 2.890 ( 0.000 -2.470 -1.569) 2.926 2.890 ( 0.000 2.470 -1.569) 2.926 2.931 ( 0.000 -0.331 -2.970) 2.988 2.931 ( 0.000 0.331 -2.970) 2.988 3.019 ( 0.000 -0.873 0.009) 0.873 3.019 ( 0.000 0.873 0.009) 0.873 3.077 ( 0.000 -1.712 0.707) 1.852 3.077 ( 0.000 1.712 0.707) 1.852 3.131 ( 0.000 -0.059 2.669) 2.670 3.131 ( 0.000 0.059 2.669) 2.670 3.158 ( 0.000 -0.802 5.731) 5.787 3.158 ( 0.000 0.802 5.731) 5.787 3.351 ( 0.000 -5.462 -0.749) 5.513 3.351 ( 0.000 5.462 -0.749) 5.513 3.356 ( 0.000 -6.219 0.867) 6.279 3.356 ( 0.000 6.219 0.867) 6.279 3.367 ( 0.000 -4.655 -2.462) 5.266 3.367 ( 0.000 4.655 -2.462) 5.266 3.403 ( 0.000 -1.155 -2.261) 2.539 3.403 ( 0.000 1.155 -2.261) 2.539 3.634 ( 0.000 -5.797 0.956) 5.875 3.634 ( 0.000 5.797 0.956) 5.875 3.640 ( 0.000 -9.420 0.294) 9.425 3.640 ( 0.000 9.420 0.294) 9.425 3.767 ( 0.000 -1.882 6.593) 6.857 3.767 ( 0.000 1.882 6.593) 6.857 3.860 ( 0.000 -0.495 7.418) 7.434 3.860 ( 0.000 0.495 7.418) 7.434 3.909 ( 0.000 -1.374 9.188) 9.290 3.909 ( 0.000 1.374 9.188) 9.290 4.026 ( 0.000 -6.593 4.315) 7.880 4.026 ( 0.000 6.593 4.315) 7.880 4.253 ( 0.000 -10.931 -0.368) 10.937 4.253 ( 0.000 10.931 -0.368) 10.937 4.348 ( 0.000 -2.797 -0.826) 2.916 4.348 ( 0.000 2.797 -0.826) 2.916 4.468 ( 0.000 -1.109 -0.870) 1.409 4.468 ( 0.000 1.109 -0.870) 1.409 4.605 ( 0.000 -2.047 1.255) 2.401 4.605 ( 0.000 2.047 1.255) 2.401 4.717 ( 0.000 -0.057 1.830) 1.831 4.717 ( 0.000 0.057 1.830) 1.831 4.725 ( 0.000 -0.002 2.145) 2.145 4.725 ( 0.000 0.002 2.145) 2.145 4.841 ( 0.000 -1.093 -1.834) 2.135 4.841 ( 0.000 1.093 -1.834) 2.135 4.850 ( 0.000 -3.064 -0.080) 3.065 4.850 ( 0.000 3.064 -0.080) 3.065 5.005 ( 0.000 -1.737 -1.558) 2.333 5.005 ( 0.000 1.737 -1.558) 2.333 5.136 ( 0.000 -1.373 0.036) 1.373 5.136 ( 0.000 1.373 0.036) 1.373 5.154 ( 0.000 -0.390 -0.559) 0.681 5.154 ( 0.000 0.390 -0.559) 0.681 5.305 ( 0.000 -0.825 -2.123) 2.277 5.305 ( 0.000 0.825 -2.123) 2.277 5.519 ( 0.000 -1.937 -4.608) 4.999 5.519 ( 0.000 1.937 -4.608) 4.999 5.686 ( 0.000 -17.807 -8.768) 19.849 5.686 ( 0.000 17.807 -8.768) 19.849 5.770 ( 0.000 -0.553 -1.804) 1.887 5.770 ( 0.000 0.553 -1.804) 1.887 5.776 ( 0.000 -0.957 -1.878) 2.108 5.776 ( 0.000 0.957 -1.878) 2.108 6.471 ( 0.000 -0.258 2.685) 2.697 6.471 ( 0.000 0.258 2.685) 2.697 6.495 ( 0.000 -1.854 3.608) 4.056 6.495 ( 0.000 1.854 3.608) 4.056 7.928 ( 0.000 -0.481 1.143) 1.240 7.928 ( 0.000 0.481 1.143) 1.240 7.935 ( 0.000 -0.683 0.966) 1.183 7.935 ( 0.000 0.683 0.966) 1.183 8.299 ( 0.000 -1.935 0.202) 1.945 8.299 ( 0.000 1.935 0.202) 1.945 8.311 ( 0.000 -3.399 0.182) 3.404 8.311 ( 0.000 3.399 0.182) 3.404 8.837 ( 0.000 -3.606 -1.887) 4.070 8.837 ( 0.000 3.606 -1.887) 4.070 8.855 ( 0.000 -1.575 -1.589) 2.237 8.855 ( 0.000 1.575 -1.589) 2.237 8.912 ( 0.000 -2.051 0.742) 2.181 8.912 ( 0.000 2.051 0.742) 2.181 8.925 ( 0.000 -1.332 0.462) 1.410 8.925 ( 0.000 1.332 0.462) 1.410 10.139 ( 0.000 -5.095 -0.517) 5.121 10.139 ( 0.000 5.095 -0.517) 5.121 10.144 ( 0.000 -1.461 -0.637) 1.594 10.144 ( 0.000 1.461 -0.637) 1.594 17.413 ( 0.000 -0.377 3.496) 3.517 17.413 ( 0.000 0.377 3.496) 3.517 17.416 ( 0.000 -0.284 3.694) 3.705 17.416 ( 0.000 0.284 3.694) 3.705 19.565 ( 0.000 -1.224 2.029) 2.370 19.565 ( 0.000 1.224 2.029) 2.370 19.599 ( 0.000 -0.377 3.733) 3.752 19.599 ( 0.000 0.377 3.733) 3.752 20.114 ( 0.000 -3.363 -5.104) 6.112 20.114 ( 0.000 3.363 -5.104) 6.112 20.352 ( 0.000 -14.251 -6.969) 15.864 20.352 ( 0.000 14.251 -6.969) 15.864 20.538 ( 0.000 -1.461 -1.260) 1.930 20.538 ( 0.000 1.461 -1.260) 1.930 20.560 ( 0.000 -3.628 0.164) 3.631 20.560 ( 0.000 3.628 0.164) 3.631 20.803 ( 0.000 -2.716 1.592) 3.148 20.803 ( 0.000 2.716 1.592) 3.148 20.870 ( 0.000 -2.536 -0.205) 2.545 20.870 ( 0.000 2.536 -0.205) 2.545 ======================= Grid point 41 (20/40) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.297 ( 2.433 -4.913 -5.482) 7.753 1.297 ( 2.433 4.913 -5.481) 7.753 1.349 ( -2.779 -3.590 -7.786) 9.013 1.349 ( -2.779 3.590 -7.786) 9.013 1.544 ( 2.194 -2.010 3.485) 4.583 1.544 ( 2.194 2.010 3.485) 4.583 1.580 ( -1.256 -2.757 1.594) 3.423 1.580 ( -1.256 2.757 1.594) 3.423 1.951 ( 2.430 -2.534 -2.649) 4.398 1.951 ( 2.430 2.534 -2.649) 4.398 1.984 ( -0.927 -1.451 -1.404) 2.222 1.984 ( -0.927 1.451 -1.404) 2.222 2.088 ( 1.708 -1.576 -1.630) 2.838 2.088 ( 1.708 1.576 -1.630) 2.838 2.138 ( -3.205 -0.532 -2.417) 4.049 2.138 ( -3.205 0.532 -2.417) 4.049 2.214 ( 1.735 -4.957 -7.228) 8.934 2.214 ( 1.735 4.957 -7.228) 8.934 2.262 ( -3.053 -6.066 -7.366) 10.019 2.262 ( -3.053 6.066 -7.366) 10.019 2.802 ( 1.263 -0.878 -2.938) 3.316 2.802 ( 1.263 0.878 -2.938) 3.316 2.840 ( -2.050 -1.334 -2.638) 3.597 2.840 ( -2.050 1.334 -2.638) 3.597 2.871 ( 2.110 -1.966 -1.451) 3.229 2.871 ( 2.110 1.966 -1.451) 3.229 2.918 ( -1.944 -1.436 -1.310) 2.749 2.918 ( -1.944 1.436 -1.310) 2.749 3.037 ( 1.561 -1.185 -0.828) 2.128 3.037 ( 1.561 1.185 -0.828) 2.128 3.064 ( -1.279 -1.275 -0.228) 1.820 3.064 ( -1.279 1.275 -0.228) 1.820 3.143 ( 0.966 -1.410 3.807) 4.174 3.143 ( 0.966 1.410 3.807) 4.174 3.156 ( -0.363 -1.583 5.145) 5.396 3.156 ( -0.363 1.583 5.145) 5.396 3.346 ( -0.204 -2.965 -0.314) 2.988 3.346 ( -0.204 2.965 -0.314) 2.988 3.349 ( -0.420 -3.556 0.117) 3.583 3.349 ( -0.420 3.556 0.117) 3.583 3.380 ( 0.984 -4.177 -2.724) 5.082 3.380 ( 0.984 4.177 -2.724) 5.082 3.397 ( -0.728 -2.310 -2.549) 3.517 3.397 ( -0.728 2.310 -2.549) 3.517 3.646 ( 1.300 -5.678 1.119) 5.932 3.646 ( 1.300 5.678 1.119) 5.932 3.658 ( 0.530 -3.897 1.295) 4.140 3.658 ( 0.530 3.897 1.295) 4.140 3.784 ( 2.322 -0.809 7.284) 7.688 3.784 ( 2.322 0.809 7.284) 7.688 3.839 ( -2.590 -1.636 8.249) 8.800 3.839 ( -2.590 1.636 8.249) 8.800 3.923 ( 1.987 -2.168 7.617) 8.165 3.923 ( 1.987 2.168 7.617) 8.165 3.979 ( -3.780 -4.823 5.694) 8.365 3.979 ( -3.780 4.823 5.694) 8.365 4.294 ( 3.357 -7.214 -1.338) 8.068 4.294 ( 3.357 7.214 -1.338) 8.068 4.344 ( -1.413 -3.524 -0.740) 3.868 4.344 ( -1.413 3.524 -0.740) 3.868 4.483 ( 2.612 -2.126 -1.079) 3.536 4.483 ( 2.612 2.126 -1.079) 3.536 4.556 ( -4.356 -0.447 -0.252) 4.386 4.556 ( -4.356 0.447 -0.252) 4.386 4.720 ( 0.249 -0.081 1.928) 1.945 4.720 ( 0.249 0.081 1.928) 1.945 4.725 ( -0.194 -0.230 2.179) 2.200 4.725 ( -0.194 0.230 2.179) 2.200 4.853 ( 0.689 -2.327 -1.078) 2.655 4.853 ( 0.689 2.327 -1.078) 2.655 4.857 ( 0.360 -2.648 -0.584) 2.736 4.857 ( 0.360 2.648 -0.584) 2.736 5.023 ( 2.154 -1.268 -0.584) 2.567 5.023 ( 2.154 1.268 -0.584) 2.567 5.079 ( -3.623 -2.790 0.249) 4.579 5.079 ( -3.623 2.790 0.249) 4.579 5.206 ( 3.258 -3.925 -0.761) 5.157 5.206 ( 3.258 3.925 -0.761) 5.157 5.266 ( -3.236 -3.520 -1.264) 4.946 5.266 ( -3.236 3.520 -1.264) 4.946 5.574 ( 4.700 -10.876 -6.229) 13.386 5.574 ( 4.700 10.876 -6.229) 13.386 5.653 ( -3.447 -15.843 -8.104) 18.126 5.653 ( -3.447 15.843 -8.104) 18.126 5.772 ( 0.200 -0.742 -1.812) 1.969 5.772 ( 0.200 0.742 -1.812) 1.969 5.775 ( -0.122 -0.829 -1.841) 2.022 5.775 ( -0.122 0.829 -1.841) 2.022 6.477 ( 0.569 -0.944 2.917) 3.118 6.477 ( 0.569 0.944 2.917) 3.118 6.489 ( -0.582 -1.604 3.379) 3.785 6.489 ( -0.582 1.604 3.379) 3.785 7.930 ( 0.160 -0.540 1.108) 1.242 7.930 ( 0.160 0.540 1.108) 1.242 7.933 ( -0.165 -0.639 1.019) 1.214 7.933 ( -0.165 0.639 1.019) 1.214 8.302 ( 0.306 -2.320 0.191) 2.348 8.302 ( 0.306 2.320 0.191) 2.348 8.308 ( -0.281 -3.048 0.181) 3.066 8.308 ( -0.281 3.048 0.181) 3.066 8.841 ( 0.454 -3.175 -1.831) 3.693 8.841 ( 0.454 3.175 -1.831) 3.693 8.850 ( -0.435 -2.180 -1.682) 2.788 8.850 ( -0.435 2.180 -1.682) 2.788 8.915 ( 0.317 -1.896 0.694) 2.044 8.915 ( 0.317 1.896 0.694) 2.044 8.922 ( -0.349 -1.561 0.554) 1.692 8.922 ( -0.349 1.561 0.554) 1.692 10.141 ( 0.134 -4.438 -0.551) 4.474 10.141 ( 0.134 4.438 -0.551) 4.474 10.143 ( -0.117 -2.791 -0.610) 2.859 10.143 ( -0.117 2.791 -0.610) 2.859 17.414 ( 0.068 -0.360 3.541) 3.560 17.414 ( 0.068 0.360 3.541) 3.560 17.415 ( -0.076 -0.314 3.640) 3.655 17.415 ( -0.076 0.314 3.640) 3.655 19.573 ( 0.814 -1.081 2.446) 2.795 19.573 ( 0.814 1.081 2.446) 2.795 19.590 ( -0.871 -0.706 3.294) 3.479 19.590 ( -0.871 0.706 3.294) 3.479 20.167 ( 5.383 -5.195 -5.458) 9.261 20.167 ( 5.383 5.195 -5.458) 9.261 20.283 ( -6.343 -10.078 -6.324) 13.483 20.283 ( -6.343 10.078 -6.324) 13.483 20.549 ( 0.756 -3.533 -0.752) 3.691 20.549 ( 0.756 3.533 -0.752) 3.691 20.558 ( -0.261 -3.725 -0.060) 3.734 20.558 ( -0.261 3.725 -0.060) 3.734 20.823 ( 1.899 -1.143 0.841) 2.370 20.823 ( 1.899 1.143 0.841) 2.370 20.856 ( -1.413 -1.972 0.028) 2.426 20.856 ( -1.413 1.972 0.028) 2.426 ======================= Grid point 54 (21/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.522 ( 0.000 0.000 12.409) 12.409 0.877 ( 0.000 0.000 -3.452) 3.452 0.881 ( 0.000 0.000 19.153) 19.153 1.000 ( 0.000 0.000 15.087) 15.087 1.021 ( 0.000 0.000 7.489) 7.489 1.103 ( 0.000 0.000 12.840) 12.840 1.458 ( 0.000 0.000 5.128) 5.128 1.495 ( 0.000 0.000 0.349) 0.349 1.537 ( 0.000 0.000 -3.714) 3.714 1.592 ( 0.000 0.000 -9.064) 9.064 1.663 ( 0.000 0.000 -4.758) 4.758 1.716 ( 0.000 0.000 -4.361) 4.361 1.757 ( 0.000 0.000 1.783) 1.783 1.813 ( 0.000 0.000 7.949) 7.949 1.939 ( 0.000 0.000 -4.018) 4.018 1.964 ( 0.000 0.000 -4.610) 4.610 2.012 ( 0.000 0.000 0.349) 0.349 2.038 ( 0.000 0.000 10.288) 10.288 2.066 ( 0.000 0.000 -1.515) 1.515 2.098 ( 0.000 0.000 -0.260) 0.260 2.142 ( 0.000 0.000 -0.560) 0.560 2.224 ( 0.000 0.000 -4.317) 4.317 2.315 ( 0.000 0.000 2.478) 2.478 2.551 ( 0.000 0.000 -12.322) 12.322 2.861 ( 0.000 0.000 0.325) 0.325 2.886 ( 0.000 0.000 -2.137) 2.137 3.028 ( 0.000 0.000 3.732) 3.732 3.036 ( 0.000 0.000 3.601) 3.601 3.040 ( 0.000 0.000 -5.640) 5.640 3.043 ( 0.000 0.000 -3.451) 3.451 3.090 ( 0.000 0.000 -2.407) 2.407 3.096 ( 0.000 0.000 -0.844) 0.844 3.111 ( 0.000 0.000 0.069) 0.069 3.130 ( 0.000 0.000 -8.843) 8.843 3.133 ( 0.000 0.000 -2.349) 2.349 3.208 ( 0.000 0.000 -2.428) 2.428 3.212 ( 0.000 0.000 -1.365) 1.365 3.251 ( 0.000 0.000 -1.024) 1.024 3.292 ( 0.000 0.000 0.700) 0.700 3.299 ( 0.000 0.000 -1.518) 1.518 3.361 ( 0.000 0.000 -7.982) 7.982 3.371 ( 0.000 0.000 -6.583) 6.583 3.485 ( 0.000 0.000 -2.012) 2.012 3.491 ( 0.000 0.000 2.367) 2.367 3.603 ( 0.000 0.000 -4.010) 4.010 3.634 ( 0.000 0.000 -0.297) 0.297 3.761 ( 0.000 0.000 0.793) 0.793 3.775 ( 0.000 0.000 0.850) 0.850 3.871 ( 0.000 0.000 -0.361) 0.361 3.912 ( 0.000 0.000 -0.406) 0.406 3.937 ( 0.000 0.000 -0.642) 0.642 3.997 ( 0.000 0.000 -1.802) 1.802 4.070 ( 0.000 0.000 2.652) 2.652 4.072 ( 0.000 0.000 0.142) 0.142 4.094 ( 0.000 0.000 0.224) 0.224 4.146 ( 0.000 0.000 -0.389) 0.389 4.188 ( 0.000 0.000 0.173) 0.173 4.214 ( 0.000 0.000 4.692) 4.692 4.219 ( 0.000 0.000 2.365) 2.365 4.250 ( 0.000 0.000 2.009) 2.009 4.251 ( 0.000 0.000 -2.733) 2.733 4.266 ( 0.000 0.000 3.363) 3.363 4.325 ( 0.000 0.000 1.671) 1.671 4.394 ( 0.000 0.000 6.611) 6.611 4.404 ( 0.000 0.000 1.329) 1.329 4.411 ( 0.000 0.000 -4.270) 4.270 4.419 ( 0.000 0.000 -0.798) 0.798 4.481 ( 0.000 0.000 0.361) 0.361 4.505 ( 0.000 0.000 2.251) 2.251 4.568 ( 0.000 0.000 0.807) 0.807 4.607 ( 0.000 0.000 -2.480) 2.480 4.615 ( 0.000 0.000 1.772) 1.772 4.771 ( 0.000 0.000 2.236) 2.236 4.787 ( 0.000 0.000 3.855) 3.855 4.811 ( 0.000 0.000 -6.477) 6.477 4.829 ( 0.000 0.000 -5.622) 5.622 4.930 ( 0.000 0.000 5.027) 5.027 4.950 ( 0.000 0.000 4.209) 4.209 5.263 ( 0.000 0.000 4.323) 4.323 5.278 ( 0.000 0.000 5.882) 5.882 5.432 ( 0.000 0.000 7.092) 7.092 5.451 ( 0.000 0.000 -1.096) 1.096 5.586 ( 0.000 0.000 -2.135) 2.135 5.602 ( 0.000 0.000 2.243) 2.243 5.608 ( 0.000 0.000 1.931) 1.931 5.663 ( 0.000 0.000 0.553) 0.553 5.668 ( 0.000 0.000 0.313) 0.313 5.698 ( 0.000 0.000 -13.208) 13.208 6.506 ( 0.000 0.000 0.374) 0.374 6.597 ( 0.000 0.000 -3.438) 3.438 6.811 ( 0.000 0.000 4.241) 4.241 7.062 ( 0.000 0.000 -11.230) 11.230 7.683 ( 0.000 0.000 0.002) 0.002 7.690 ( 0.000 0.000 -0.281) 0.281 7.697 ( 0.000 0.000 -0.033) 0.033 7.703 ( 0.000 0.000 -0.308) 0.308 7.992 ( 0.000 0.000 5.068) 5.068 8.152 ( 0.000 0.000 5.752) 5.752 8.241 ( 0.000 0.000 -6.119) 6.119 8.341 ( 0.000 0.000 -3.918) 3.918 9.004 ( 0.000 0.000 1.290) 1.290 9.022 ( 0.000 0.000 3.514) 3.514 9.045 ( 0.000 0.000 0.436) 0.436 9.098 ( 0.000 0.000 3.532) 3.532 9.228 ( 0.000 0.000 -2.670) 2.670 9.306 ( 0.000 0.000 1.463) 1.463 9.347 ( 0.000 0.000 -3.177) 3.177 9.493 ( 0.000 0.000 -4.816) 4.816 10.154 ( 0.000 0.000 3.387) 3.387 10.311 ( 0.000 0.000 -6.547) 6.547 10.544 ( 0.000 0.000 0.009) 0.009 10.552 ( 0.000 0.000 -0.381) 0.381 17.939 ( 0.000 0.000 8.610) 8.610 18.046 ( 0.000 0.000 7.147) 7.147 18.228 ( 0.000 0.000 17.511) 17.511 18.887 ( 0.000 0.000 -0.443) 0.443 18.894 ( 0.000 0.000 -0.778) 0.778 18.931 ( 0.000 0.000 0.070) 0.070 18.932 ( 0.000 0.000 0.075) 0.075 18.983 ( 0.000 0.000 -16.476) 16.476 19.060 ( 0.000 0.000 2.047) 2.047 19.065 ( 0.000 0.000 2.207) 2.207 19.165 ( 0.000 0.000 -1.585) 1.585 19.176 ( 0.000 0.000 -1.716) 1.716 20.634 ( 0.000 0.000 -0.099) 0.099 20.661 ( 0.000 0.000 -1.233) 1.233 20.765 ( 0.000 0.000 2.524) 2.524 20.970 ( 0.000 0.000 5.962) 5.962 21.005 ( 0.000 0.000 3.649) 3.649 21.061 ( 0.000 0.000 -7.034) 7.034 21.263 ( 0.000 0.000 -3.529) 3.529 21.306 ( 0.000 0.000 -6.106) 6.106 ======================= Grid point 55 (22/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.564 ( 5.330 0.000 10.907) 12.140 0.720 ( -10.844 0.000 4.309) 11.669 0.909 ( 2.807 0.000 18.160) 18.376 0.968 ( -3.058 0.000 16.149) 16.436 1.117 ( 5.336 0.000 4.359) 6.890 1.151 ( 2.164 0.000 4.093) 4.629 1.470 ( 1.097 0.000 3.765) 3.921 1.488 ( -0.744 0.000 1.384) 1.571 1.546 ( 1.815 0.000 -1.054) 2.099 1.594 ( -1.642 0.000 -3.720) 4.066 1.675 ( 1.245 0.000 -4.533) 4.701 1.701 ( -1.365 0.000 -4.310) 4.521 1.784 ( 5.000 0.000 5.170) 7.192 1.890 ( 3.856 0.000 9.824) 10.554 1.943 ( 0.450 0.000 -3.739) 3.766 1.945 ( -3.274 0.000 3.035) 4.464 1.956 ( -0.798 0.000 -3.812) 3.894 2.026 ( 1.636 0.000 -0.944) 1.889 2.059 ( -1.408 0.000 -1.917) 2.378 2.106 ( 1.281 0.000 0.049) 1.282 2.132 ( -1.146 0.000 -0.381) 1.208 2.133 ( -14.137 0.000 1.183) 14.186 2.323 ( 8.120 0.000 -6.520) 10.414 2.479 ( -7.857 0.000 -10.189) 12.866 2.923 ( 4.283 0.000 -0.934) 4.384 2.945 ( 3.544 0.000 1.115) 3.715 3.024 ( 0.304 0.000 -4.812) 4.821 3.030 ( 0.181 0.000 3.729) 3.734 3.034 ( -0.185 0.000 3.678) 3.683 3.058 ( -2.536 0.000 -4.824) 5.450 3.074 ( 0.549 0.000 -3.442) 3.486 3.106 ( 0.970 0.000 -1.197) 1.540 3.114 ( -3.038 0.000 -1.571) 3.420 3.125 ( -0.858 0.000 -1.930) 2.112 3.144 ( 3.594 0.000 -8.529) 9.256 3.176 ( 1.058 0.000 -2.453) 2.672 3.256 ( 0.986 0.000 -0.528) 1.118 3.270 ( 1.281 0.000 0.057) 1.282 3.294 ( 0.173 0.000 0.077) 0.190 3.298 ( -0.161 0.000 -0.959) 0.972 3.363 ( 0.237 0.000 -7.666) 7.669 3.368 ( -0.281 0.000 -6.970) 6.976 3.465 ( -1.439 0.000 -2.228) 2.652 3.477 ( -2.494 0.000 -1.739) 3.040 3.557 ( 1.170 0.000 2.451) 2.716 3.629 ( -5.146 0.000 0.011) 5.146 3.759 ( 5.599 0.000 0.203) 5.602 3.834 ( -0.354 0.000 -2.755) 2.778 3.879 ( 0.823 0.000 -0.302) 0.877 3.899 ( -1.195 0.000 -0.445) 1.275 3.951 ( 1.426 0.000 -0.542) 1.526 3.980 ( -1.571 0.000 -1.189) 1.970 4.063 ( 0.484 0.000 2.625) 2.669 4.079 ( 0.838 0.000 1.736) 1.927 4.092 ( -0.389 0.000 0.630) 0.741 4.111 ( -3.989 0.000 2.357) 4.633 4.163 ( 1.375 0.000 2.051) 2.469 4.207 ( -2.822 0.000 1.790) 3.342 4.228 ( 0.886 0.000 1.594) 1.824 4.244 ( -0.685 0.000 1.629) 1.767 4.272 ( 3.490 0.000 0.949) 3.617 4.291 ( 1.367 0.000 -1.541) 2.060 4.327 ( -0.245 0.000 -0.889) 0.922 4.362 ( -3.704 0.000 1.353) 3.943 4.392 ( 0.434 0.000 4.827) 4.846 4.413 ( -1.387 0.000 4.735) 4.934 4.479 ( 1.411 0.000 -1.163) 1.829 4.479 ( 5.831 0.000 -3.266) 6.684 4.510 ( -1.102 0.000 -0.006) 1.102 4.576 ( -3.830 0.000 -3.874) 5.447 4.579 ( 1.537 0.000 1.730) 2.314 4.606 ( -1.049 0.000 1.755) 2.044 4.747 ( -1.215 0.000 4.075) 4.252 4.753 ( -1.754 0.000 4.198) 4.550 4.816 ( 0.441 0.000 -6.232) 6.248 4.825 ( -0.435 0.000 -5.804) 5.820 4.975 ( 3.612 0.000 5.359) 6.463 4.999 ( 1.901 0.000 4.267) 4.671 5.251 ( -0.422 0.000 4.211) 4.232 5.265 ( -1.559 0.000 5.005) 5.242 5.422 ( 2.464 0.000 2.864) 3.778 5.482 ( -1.809 0.000 3.142) 3.625 5.598 ( 3.104 0.000 -6.018) 6.772 5.603 ( 0.155 0.000 2.171) 2.177 5.606 ( -0.171 0.000 2.016) 2.023 5.664 ( 0.142 0.000 0.486) 0.506 5.667 ( -0.127 0.000 0.366) 0.388 5.667 ( -3.233 0.000 -10.339) 10.833 6.521 ( 1.601 0.000 0.066) 1.603 6.562 ( -2.718 0.000 -1.299) 3.012 6.885 ( 6.652 0.000 -0.176) 6.654 7.007 ( -5.629 0.000 -7.373) 9.276 7.685 ( 0.139 0.000 -0.035) 0.143 7.688 ( -0.202 0.000 -0.145) 0.248 7.699 ( 0.167 0.000 -0.168) 0.237 7.702 ( -0.104 0.000 -0.274) 0.293 8.014 ( 2.619 0.000 5.881) 6.438 8.089 ( -5.155 0.000 6.731) 8.478 8.262 ( 2.208 0.000 -5.729) 6.140 8.311 ( -2.741 0.000 -4.626) 5.377 9.014 ( 0.969 0.000 2.360) 2.551 9.023 ( 0.014 0.000 3.290) 3.290 9.070 ( 1.565 0.000 1.612) 2.246 9.093 ( -0.784 0.000 2.560) 2.677 9.248 ( 1.836 0.000 -3.063) 3.571 9.281 ( -1.744 0.000 -1.351) 2.206 9.398 ( 4.264 0.000 -3.375) 5.438 9.468 ( -2.760 0.000 -4.796) 5.533 10.196 ( 4.083 0.000 0.407) 4.103 10.275 ( -3.725 0.000 -4.633) 5.945 10.545 ( 0.141 0.000 -0.059) 0.153 10.550 ( -0.276 0.000 -0.283) 0.395 17.967 ( 2.936 0.000 9.573) 10.013 18.026 ( -2.658 0.000 10.024) 10.370 18.362 ( 15.023 0.000 10.097) 18.101 18.730 ( -22.216 0.000 -4.072) 22.586 18.889 ( 0.189 0.000 -0.506) 0.540 18.892 ( -0.161 0.000 -0.674) 0.693 18.931 ( 0.006 0.000 0.056) 0.056 18.932 ( -0.047 0.000 0.032) 0.057 19.062 ( 0.124 0.000 2.101) 2.104 19.064 ( -0.124 0.000 2.180) 2.183 19.168 ( 0.262 0.000 -1.623) 1.644 19.173 ( -0.248 0.000 -1.688) 1.706 20.641 ( 2.340 0.000 1.727) 2.908 20.692 ( -2.057 0.000 2.538) 3.267 20.846 ( 9.306 0.000 -7.486) 11.943 20.971 ( -2.073 0.000 -1.106) 2.350 20.996 ( 0.066 0.000 4.171) 4.172 21.026 ( -2.892 0.000 -1.093) 3.091 21.273 ( 1.017 0.000 -4.148) 4.271 21.294 ( -1.114 0.000 -5.468) 5.580 ======================= Grid point 57 (23/40) ======================= q-point: ( 0.00 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.607 ( 0.000 8.394 10.098) 13.132 0.858 ( 0.000 2.981 6.992) 7.601 0.960 ( 0.000 1.584 2.695) 3.126 0.977 ( 0.000 1.496 5.663) 5.857 1.291 ( 0.000 16.529 6.762) 17.859 1.320 ( 0.000 20.087 7.749) 21.530 1.495 ( 0.000 -0.811 -0.648) 1.037 1.508 ( 0.000 2.334 5.811) 6.263 1.637 ( 0.000 4.643 -4.488) 6.457 1.672 ( 0.000 12.442 -6.038) 13.830 1.734 ( 0.000 4.586 -5.853) 7.436 1.749 ( 0.000 2.148 -0.345) 2.175 1.825 ( 0.000 8.265 0.334) 8.272 1.912 ( 0.000 6.798 1.008) 6.872 1.994 ( 0.000 7.275 1.792) 7.492 1.998 ( 0.000 3.252 0.310) 3.266 2.093 ( 0.000 4.007 4.146) 5.766 2.100 ( 0.000 1.962 -4.872) 5.252 2.126 ( 0.000 11.050 -1.762) 11.189 2.141 ( 0.000 8.656 -0.687) 8.683 2.233 ( 0.000 9.657 -0.225) 9.660 2.289 ( 0.000 -1.033 1.168) 1.559 2.305 ( 0.000 5.753 -0.541) 5.778 2.527 ( 0.000 -0.792 -10.790) 10.819 2.838 ( 0.000 -1.785 1.202) 2.153 2.843 ( 0.000 -3.250 -0.740) 3.333 2.947 ( 0.000 -4.372 -1.493) 4.620 2.967 ( 0.000 -4.511 -3.477) 5.695 3.013 ( 0.000 -5.846 1.149) 5.958 3.020 ( 0.000 -2.978 0.115) 2.980 3.045 ( 0.000 -4.356 -0.892) 4.447 3.070 ( 0.000 -3.646 -3.588) 5.115 3.071 ( 0.000 0.216 -0.925) 0.950 3.087 ( 0.000 -4.279 -3.791) 5.717 3.118 ( 0.000 -1.993 0.409) 2.034 3.161 ( 0.000 -0.959 -2.518) 2.694 3.196 ( 0.000 -3.920 -1.072) 4.064 3.239 ( 0.000 0.552 -1.773) 1.857 3.303 ( 0.000 0.849 -2.973) 3.092 3.315 ( 0.000 -0.532 -3.210) 3.254 3.357 ( 0.000 -0.406 -4.678) 4.695 3.357 ( 0.000 -1.217 -5.122) 5.264 3.536 ( 0.000 3.757 3.023) 4.822 3.555 ( 0.000 4.197 -1.307) 4.396 3.624 ( 0.000 -0.077 -0.141) 0.160 3.665 ( 0.000 4.539 -5.541) 7.163 3.727 ( 0.000 -1.576 2.169) 2.681 3.739 ( 0.000 -2.089 0.874) 2.265 3.851 ( 0.000 -3.807 1.792) 4.208 3.879 ( 0.000 -5.541 1.634) 5.777 3.985 ( 0.000 1.551 1.061) 1.879 4.019 ( 0.000 0.923 2.254) 2.435 4.129 ( 0.000 5.582 1.842) 5.878 4.129 ( 0.000 -1.829 1.294) 2.240 4.183 ( 0.000 9.377 1.465) 9.491 4.191 ( 0.000 3.038 2.309) 3.816 4.214 ( 0.000 10.679 1.402) 10.771 4.227 ( 0.000 9.697 1.312) 9.786 4.234 ( 0.000 -1.587 4.403) 4.680 4.311 ( 0.000 8.338 0.877) 8.384 4.337 ( 0.000 7.019 -2.216) 7.361 4.353 ( 0.000 -1.148 5.856) 5.967 4.364 ( 0.000 4.277 2.642) 5.027 4.388 ( 0.000 3.250 2.602) 4.163 4.462 ( 0.000 6.465 -2.955) 7.108 4.470 ( 0.000 2.066 1.211) 2.394 4.492 ( 0.000 9.527 -0.878) 9.567 4.541 ( 0.000 5.624 -2.564) 6.181 4.582 ( 0.000 2.015 -3.009) 3.621 4.606 ( 0.000 10.292 -5.352) 11.600 4.661 ( 0.000 3.450 2.548) 4.289 4.663 ( 0.000 2.655 -2.064) 3.363 4.781 ( 0.000 -1.466 -1.279) 1.946 4.801 ( 0.000 0.862 3.876) 3.971 4.807 ( 0.000 1.150 -1.005) 1.527 4.839 ( 0.000 4.064 -5.570) 6.895 4.918 ( 0.000 -1.025 2.903) 3.078 4.942 ( 0.000 0.481 2.186) 2.238 5.245 ( 0.000 -1.708 4.240) 4.571 5.257 ( 0.000 -2.103 5.652) 6.030 5.377 ( 0.000 -4.779 6.633) 8.175 5.420 ( 0.000 -2.970 -0.430) 3.001 5.553 ( 0.000 -2.712 -3.349) 4.309 5.615 ( 0.000 1.221 1.096) 1.640 5.623 ( 0.000 1.377 1.069) 1.744 5.680 ( 0.000 -0.110 -9.125) 9.125 5.684 ( 0.000 1.347 -0.408) 1.408 5.695 ( 0.000 1.241 -4.697) 4.859 6.499 ( 0.000 -0.577 0.402) 0.704 6.585 ( 0.000 -1.118 -3.229) 3.417 6.775 ( 0.000 -3.539 4.260) 5.539 6.978 ( 0.000 -7.828 -7.504) 10.844 7.726 ( 0.000 4.112 0.230) 4.119 7.743 ( 0.000 4.479 0.388) 4.496 7.744 ( 0.000 5.046 -0.692) 5.093 7.760 ( 0.000 5.303 -0.516) 5.329 7.998 ( 0.000 0.822 5.158) 5.224 8.143 ( 0.000 -0.543 6.069) 6.094 8.239 ( 0.000 -0.131 -5.667) 5.668 8.332 ( 0.000 -0.808 -3.618) 3.707 8.981 ( 0.000 -2.115 1.506) 2.596 8.998 ( 0.000 -2.347 3.287) 4.038 9.024 ( 0.000 -1.942 0.434) 1.990 9.069 ( 0.000 -2.896 3.521) 4.559 9.185 ( 0.000 -4.234 -2.968) 5.171 9.255 ( 0.000 -5.076 0.866) 5.149 9.282 ( 0.000 -6.126 -2.865) 6.763 9.405 ( 0.000 -8.464 -3.801) 9.278 10.136 ( 0.000 -1.751 3.097) 3.558 10.274 ( 0.000 -3.440 -5.269) 6.293 10.498 ( 0.000 -5.301 -0.106) 5.302 10.500 ( 0.000 -4.330 -0.227) 4.336 17.844 ( 0.000 -8.331 7.194) 11.007 17.923 ( 0.000 -10.508 6.382) 12.294 18.035 ( 0.000 -14.839 12.032) 19.105 18.308 ( 0.000 -29.221 2.708) 29.346 19.033 ( 0.000 10.206 1.434) 10.307 19.064 ( 0.000 12.771 2.320) 12.980 19.098 ( 0.000 14.630 2.696) 14.876 19.133 ( 0.000 8.633 3.098) 9.172 19.174 ( 0.000 12.051 0.239) 12.053 19.282 ( 0.000 10.460 -2.130) 10.675 19.291 ( 0.000 12.016 -2.898) 12.361 19.565 ( 0.000 25.673 -18.854) 31.852 20.627 ( 0.000 -0.841 -0.008) 0.841 20.661 ( 0.000 -0.168 -1.461) 1.471 20.756 ( 0.000 -0.997 2.366) 2.567 20.941 ( 0.000 -2.826 6.181) 6.796 20.969 ( 0.000 -3.644 3.371) 4.964 21.042 ( 0.000 -1.893 -7.132) 7.379 21.210 ( 0.000 -5.162 -2.869) 5.906 21.241 ( 0.000 -6.152 -5.059) 7.965 ======================= Grid point 58 (24/40) ======================= q-point: ( 0.33 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.630 ( 3.542 6.898 9.014) 11.891 0.750 ( -8.838 4.182 3.486) 10.380 0.963 ( 4.172 2.853 11.481) 12.544 1.028 ( -1.106 2.420 4.333) 5.085 1.306 ( 1.509 14.380 3.206) 14.810 1.325 ( 0.160 15.265 3.969) 15.774 1.507 ( 1.983 0.922 0.945) 2.383 1.538 ( 0.556 4.617 4.100) 6.200 1.644 ( 0.602 8.501 -3.109) 9.072 1.671 ( -1.722 11.033 -0.944) 11.207 1.739 ( 4.643 2.576 -3.280) 6.241 1.795 ( 0.699 8.552 -2.726) 9.003 1.870 ( 4.210 5.122 0.233) 6.634 1.916 ( 2.492 3.907 3.204) 5.634 1.941 ( -4.527 3.314 0.685) 5.653 1.996 ( 0.008 5.408 0.935) 5.488 2.041 ( -2.228 5.517 0.874) 6.014 2.100 ( -7.508 2.581 -1.492) 8.079 2.136 ( 0.649 8.361 -1.934) 8.607 2.150 ( -1.814 4.602 -1.959) 5.320 2.178 ( 0.032 8.042 0.156) 8.044 2.215 ( -1.950 9.001 -0.276) 9.214 2.349 ( 4.885 3.867 -4.295) 7.568 2.462 ( -6.367 -0.019 -8.912) 10.953 2.864 ( 2.824 -4.475 0.376) 5.305 2.898 ( 0.764 -3.818 1.104) 4.047 2.963 ( 1.515 -4.164 -2.214) 4.954 2.988 ( 2.659 -3.517 -3.125) 5.404 3.000 ( -2.416 -5.218 -1.938) 6.068 3.013 ( 1.094 -2.393 0.885) 2.776 3.026 ( -0.669 -4.411 -3.226) 5.506 3.069 ( -2.671 -1.550 1.438) 3.407 3.094 ( 1.551 -3.430 -0.780) 3.844 3.106 ( 0.085 -3.205 -1.884) 3.719 3.123 ( 3.985 -1.353 -3.345) 5.376 3.158 ( -0.228 -0.947 -1.854) 2.094 3.204 ( 1.248 -4.081 0.171) 4.271 3.251 ( -0.044 -0.834 -1.632) 1.833 3.284 ( -2.129 -1.945 -2.484) 3.806 3.292 ( -1.448 0.308 -3.521) 3.819 3.353 ( -0.102 -0.391 -5.858) 5.872 3.355 ( -0.229 0.078 -5.291) 5.297 3.548 ( 0.234 4.195 0.488) 4.230 3.551 ( 0.148 4.836 -0.090) 4.839 3.606 ( 0.182 3.804 0.129) 3.810 3.648 ( -3.173 1.930 -0.076) 3.714 3.734 ( 3.221 -0.771 -0.659) 3.377 3.771 ( 0.130 -3.307 -1.497) 3.632 3.865 ( 1.097 -4.356 1.881) 4.870 3.877 ( -0.285 -5.375 1.401) 5.562 3.985 ( 1.044 2.012 2.838) 3.633 4.030 ( -1.512 5.475 2.211) 6.095 4.093 ( 0.481 -0.104 3.543) 3.577 4.142 ( -2.265 1.064 2.338) 3.424 4.168 ( 1.264 5.483 1.046) 5.723 4.203 ( -0.041 5.086 2.231) 5.554 4.206 ( -1.732 2.581 2.478) 3.975 4.212 ( -0.205 7.630 1.890) 7.863 4.242 ( 1.789 9.367 0.514) 9.550 4.284 ( -2.652 7.262 0.799) 7.772 4.328 ( 0.770 4.858 1.178) 5.058 4.350 ( -0.959 0.507 3.334) 3.506 4.383 ( 1.910 5.175 1.018) 5.610 4.412 ( 1.374 3.710 2.197) 4.525 4.429 ( -2.802 4.585 0.764) 5.427 4.444 ( -2.205 6.508 -0.644) 6.902 4.518 ( 3.362 3.764 -2.189) 5.502 4.567 ( -1.516 2.409 -3.153) 4.247 4.576 ( 2.358 6.842 -1.856) 7.471 4.612 ( -0.263 8.916 -4.809) 10.133 4.650 ( -0.432 4.673 -0.018) 4.693 4.664 ( -0.948 3.475 -0.956) 3.726 4.753 ( -0.641 0.033 2.417) 2.501 4.770 ( -1.793 1.753 3.694) 4.465 4.821 ( 0.705 0.746 -4.038) 4.166 4.832 ( -0.410 2.526 -5.449) 6.021 4.962 ( 2.947 -0.223 3.488) 4.572 4.981 ( 1.723 -1.151 3.381) 3.965 5.234 ( -0.307 -1.619 3.989) 4.316 5.247 ( -1.267 -1.765 4.710) 5.187 5.382 ( 2.379 -3.762 3.612) 5.733 5.434 ( -1.531 -4.292 2.683) 5.288 5.572 ( 2.980 -2.118 -6.524) 7.479 5.617 ( 0.025 0.957 0.443) 1.055 5.622 ( -0.131 1.424 1.239) 1.892 5.642 ( -3.268 -1.156 -8.254) 8.953 5.691 ( 0.253 2.013 -0.991) 2.258 5.695 ( -0.136 1.707 -2.461) 2.999 6.513 ( 1.514 -0.666 0.091) 1.656 6.552 ( -2.565 -0.905 -1.217) 2.979 6.837 ( 5.506 -4.619 0.565) 7.209 6.935 ( -4.419 -6.746 -4.811) 9.391 7.729 ( 0.261 4.198 0.179) 4.210 7.735 ( -0.439 4.430 0.048) 4.452 7.752 ( 0.396 5.067 -0.358) 5.095 7.758 ( -0.212 5.244 -0.479) 5.270 8.021 ( 2.604 0.882 5.804) 6.422 8.090 ( -4.478 0.376 6.521) 7.920 8.259 ( 2.073 -0.261 -5.249) 5.650 8.305 ( -2.549 -0.583 -4.231) 4.973 8.992 ( 0.929 -2.149 2.343) 3.312 9.000 ( 0.050 -2.247 3.027) 3.770 9.045 ( 1.347 -2.421 1.599) 3.199 9.065 ( -0.667 -2.768 2.608) 3.861 9.202 ( 1.682 -4.528 -3.454) 5.938 9.233 ( -1.567 -4.803 -1.973) 5.424 9.322 ( 3.382 -7.170 -2.210) 8.230 9.382 ( -2.545 -8.262 -3.565) 9.351 10.171 ( 3.492 -2.312 0.798) 4.263 10.240 ( -3.406 -3.195 -3.417) 5.786 10.498 ( 0.077 -4.862 -0.172) 4.866 10.500 ( -0.088 -4.592 -0.268) 4.601 17.864 ( 2.092 -8.939 7.768) 12.026 17.906 ( -1.967 -10.220 8.010) 13.133 18.103 ( 6.970 -18.258 8.456) 21.294 18.243 ( -6.753 -25.925 4.346) 27.140 19.039 ( 0.724 10.956 1.823) 11.130 19.056 ( -0.892 12.402 2.582) 12.699 19.115 ( 1.329 11.977 2.639) 12.336 19.130 ( -0.402 9.322 3.115) 9.837 19.207 ( 3.886 14.549 -1.620) 15.146 19.270 ( -1.583 10.924 -2.314) 11.278 19.305 ( 1.973 14.149 -3.486) 14.705 19.422 ( -11.028 24.310 -10.582) 28.715 20.634 ( 2.171 -0.816 1.680) 2.863 20.682 ( -2.011 -1.117 2.380) 3.310 20.836 ( 8.584 -1.140 -6.786) 11.001 20.947 ( -1.790 -2.666 0.319) 3.227 20.961 ( 0.773 -3.391 4.710) 5.855 21.005 ( -3.532 -2.023 -3.255) 5.212 21.217 ( 0.738 -5.395 -3.358) 6.397 21.233 ( -0.832 -5.896 -4.464) 7.442 ======================= Grid point 60 (25/40) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.823 ( 0.000 12.765 5.693) 13.977 0.973 ( 0.000 8.171 3.545) 8.907 1.015 ( 0.000 4.487 -1.160) 4.634 1.052 ( 0.000 5.862 0.969) 5.941 1.499 ( 0.000 4.521 -1.413) 4.737 1.502 ( 0.000 1.586 -2.000) 2.553 1.569 ( 0.000 4.090 1.460) 4.343 1.611 ( 0.000 6.736 4.456) 8.076 1.693 ( 0.000 1.626 -2.514) 2.994 1.793 ( 0.000 3.212 -4.701) 5.693 1.804 ( 0.000 3.299 -5.003) 5.993 1.874 ( 0.000 5.487 -2.340) 5.965 1.999 ( 0.000 3.233 -4.351) 5.420 2.026 ( 0.000 7.559 0.860) 7.608 2.066 ( 0.000 2.368 -1.044) 2.588 2.121 ( 0.000 2.398 1.947) 3.089 2.130 ( 0.000 -1.016 -0.298) 1.059 2.174 ( 0.000 2.264 -6.786) 7.154 2.242 ( 0.000 -2.308 -1.414) 2.707 2.272 ( 0.000 2.378 -6.722) 7.130 2.469 ( 0.000 20.255 1.014) 20.281 2.527 ( 0.000 18.835 2.784) 19.039 2.540 ( 0.000 18.598 -1.795) 18.685 2.654 ( 0.000 15.137 -3.414) 15.518 2.802 ( 0.000 0.475 -1.011) 1.117 2.813 ( 0.000 -0.317 0.661) 0.733 2.877 ( 0.000 -3.159 -5.165) 6.054 2.905 ( 0.000 -1.410 -4.651) 4.860 2.908 ( 0.000 -3.505 2.763) 4.463 2.955 ( 0.000 -2.810 2.100) 3.508 2.956 ( 0.000 -4.258 -1.707) 4.588 2.994 ( 0.000 -2.864 -3.659) 4.646 3.028 ( 0.000 0.684 1.830) 1.954 3.091 ( 0.000 1.005 1.071) 1.468 3.096 ( 0.000 -5.360 -1.777) 5.647 3.100 ( 0.000 0.438 0.553) 0.705 3.178 ( 0.000 1.778 -0.299) 1.803 3.231 ( 0.000 -1.190 -1.046) 1.584 3.281 ( 0.000 -1.588 -1.689) 2.318 3.308 ( 0.000 -0.350 -3.200) 3.219 3.334 ( 0.000 -1.449 0.205) 1.464 3.344 ( 0.000 0.910 -3.500) 3.616 3.545 ( 0.000 -4.542 2.302) 5.092 3.559 ( 0.000 -4.650 1.235) 4.811 3.644 ( 0.000 1.278 0.272) 1.307 3.700 ( 0.000 1.836 -0.097) 1.839 3.718 ( 0.000 2.346 -0.044) 2.347 3.751 ( 0.000 3.334 -0.824) 3.434 3.853 ( 0.000 2.444 4.774) 5.364 3.864 ( 0.000 2.291 -0.647) 2.381 3.955 ( 0.000 -3.995 2.296) 4.608 3.995 ( 0.000 0.408 0.554) 0.688 4.058 ( 0.000 -2.764 3.071) 4.132 4.143 ( 0.000 -4.485 3.875) 5.927 4.166 ( 0.000 -1.015 7.821) 7.887 4.236 ( 0.000 -5.592 8.392) 10.084 4.318 ( 0.000 1.921 4.710) 5.087 4.376 ( 0.000 -4.014 4.284) 5.870 4.410 ( 0.000 7.094 1.387) 7.228 4.420 ( 0.000 7.418 1.142) 7.506 4.433 ( 0.000 4.763 2.073) 5.195 4.487 ( 0.000 10.859 2.288) 11.097 4.507 ( 0.000 10.123 2.503) 10.428 4.533 ( 0.000 5.552 -2.949) 6.286 4.555 ( 0.000 6.755 0.165) 6.757 4.593 ( 0.000 3.341 -0.668) 3.407 4.617 ( 0.000 -1.056 -0.090) 1.060 4.622 ( 0.000 0.528 -2.412) 2.469 4.687 ( 0.000 8.634 -1.535) 8.770 4.696 ( 0.000 2.055 -0.293) 2.076 4.733 ( 0.000 10.524 -1.271) 10.600 4.816 ( 0.000 3.105 0.881) 3.227 4.831 ( 0.000 8.306 0.917) 8.357 4.869 ( 0.000 3.506 -1.341) 3.754 4.874 ( 0.000 16.192 -11.585) 19.910 4.928 ( 0.000 5.591 -0.563) 5.620 4.952 ( 0.000 4.997 -2.196) 5.459 5.024 ( 0.000 6.749 -5.025) 8.414 5.200 ( 0.000 -3.577 5.095) 6.225 5.206 ( 0.000 -1.949 3.649) 4.137 5.286 ( 0.000 -3.372 4.600) 5.704 5.346 ( 0.000 -4.154 -0.023) 4.154 5.497 ( 0.000 -2.785 -5.419) 6.093 5.636 ( 0.000 0.162 -8.678) 8.680 5.658 ( 0.000 2.021 -0.246) 2.036 5.670 ( 0.000 0.415 -6.733) 6.745 5.711 ( 0.000 1.203 -1.606) 2.007 5.732 ( 0.000 1.559 -2.165) 2.668 6.489 ( 0.000 -0.250 0.669) 0.714 6.557 ( 0.000 -1.558 -2.293) 2.772 6.687 ( 0.000 -4.978 4.050) 6.417 6.798 ( 0.000 -9.416 -1.456) 9.528 7.828 ( 0.000 5.727 0.702) 5.770 7.852 ( 0.000 5.835 0.943) 5.911 7.858 ( 0.000 5.496 -0.750) 5.547 7.874 ( 0.000 5.182 -0.242) 5.187 8.042 ( 0.000 4.575 4.526) 6.436 8.156 ( 0.000 2.577 5.189) 5.794 8.240 ( 0.000 0.478 -4.289) 4.316 8.316 ( 0.000 -0.479 -2.533) 2.578 8.925 ( 0.000 -3.872 2.098) 4.404 8.943 ( 0.000 -2.624 1.944) 3.265 8.976 ( 0.000 -3.082 1.263) 3.331 8.989 ( 0.000 -4.872 1.979) 5.259 9.079 ( 0.000 -5.855 -2.867) 6.519 9.118 ( 0.000 -8.522 -0.595) 8.543 9.132 ( 0.000 -8.539 -2.707) 8.958 9.194 ( 0.000 -11.950 -1.608) 12.057 10.097 ( 0.000 -1.849 2.218) 2.888 10.194 ( 0.000 -4.255 -3.065) 5.244 10.365 ( 0.000 -7.685 0.206) 7.687 10.386 ( 0.000 -6.944 -0.766) 6.986 17.668 ( 0.000 -8.607 4.983) 9.946 17.707 ( 0.000 -10.371 4.996) 11.512 17.756 ( 0.000 -12.561 6.971) 14.365 17.844 ( 0.000 -18.153 5.412) 18.942 19.270 ( 0.000 13.094 2.910) 13.414 19.336 ( 0.000 13.487 2.994) 13.816 19.351 ( 0.000 12.732 4.101) 13.377 19.374 ( 0.000 14.248 6.122) 15.508 19.491 ( 0.000 17.215 -3.420) 17.552 19.558 ( 0.000 16.788 -3.170) 17.085 19.582 ( 0.000 16.263 -4.966) 17.004 19.953 ( 0.000 14.333 -18.670) 23.537 20.597 ( 0.000 -2.293 0.113) 2.296 20.645 ( 0.000 -1.773 -1.971) 2.651 20.719 ( 0.000 -3.024 1.792) 3.515 20.861 ( 0.000 -6.423 3.089) 7.127 20.875 ( 0.000 -4.176 4.700) 6.287 20.987 ( 0.000 -3.684 -5.636) 6.733 21.076 ( 0.000 -7.953 -1.563) 8.105 21.091 ( 0.000 -8.426 -2.778) 8.873 ======================= Grid point 61 (26/40) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.821 ( 0.956 11.748 4.827) 12.737 0.886 ( -6.012 9.106 0.547) 10.926 1.045 ( 3.935 5.737 4.939) 8.531 1.093 ( -0.162 4.664 -0.372) 4.682 1.463 ( -0.585 4.254 -0.260) 4.302 1.482 ( -2.220 3.215 -0.014) 3.907 1.610 ( 4.356 5.464 -2.075) 7.289 1.670 ( 0.037 4.421 -0.521) 4.451 1.744 ( 3.841 2.147 -1.682) 4.711 1.763 ( 0.739 2.892 -1.105) 3.182 1.881 ( 1.944 5.443 -3.383) 6.697 1.891 ( 6.990 1.788 -2.833) 7.751 1.966 ( -4.693 3.356 -1.951) 6.091 2.026 ( -0.285 4.620 -2.669) 5.343 2.047 ( -3.079 3.901 0.272) 4.977 2.073 ( -3.737 2.411 1.090) 4.579 2.118 ( -0.689 1.080 -0.312) 1.318 2.146 ( -4.063 0.653 -0.590) 4.157 2.208 ( 2.022 2.267 -7.818) 8.387 2.255 ( -2.400 1.049 -7.492) 7.936 2.478 ( 0.909 19.753 1.250) 19.813 2.501 ( -1.536 18.893 1.560) 19.020 2.571 ( 2.321 17.925 -0.966) 18.100 2.620 ( -2.866 16.485 -2.401) 16.903 2.801 ( 1.380 -0.512 -0.091) 1.475 2.836 ( -1.394 -1.523 -1.150) 2.363 2.885 ( 0.515 -2.948 -2.119) 3.667 2.903 ( -0.587 -3.263 -0.765) 3.402 2.906 ( 0.662 -3.382 -4.177) 5.415 2.928 ( 0.168 -4.044 -2.491) 4.753 3.012 ( 2.467 -1.463 -0.761) 2.968 3.018 ( 3.050 -2.124 -0.153) 3.720 3.037 ( 0.282 -0.746 1.724) 1.899 3.068 ( -2.280 -2.240 0.518) 3.238 3.094 ( 0.366 -1.540 -0.155) 1.591 3.106 ( -0.192 -0.983 -0.298) 1.045 3.182 ( 0.641 1.260 0.109) 1.418 3.217 ( -2.980 -0.167 0.894) 3.116 3.255 ( 1.164 -1.300 -2.244) 2.843 3.291 ( -2.073 -0.801 -4.115) 4.677 3.359 ( 0.974 1.043 -2.094) 2.534 3.360 ( 1.258 0.092 -1.023) 1.624 3.541 ( 0.155 -4.760 1.659) 5.044 3.554 ( -0.779 -5.109 1.221) 5.311 3.656 ( 0.918 1.930 0.682) 2.243 3.676 ( -1.310 1.760 0.804) 2.337 3.762 ( 2.654 3.768 -1.091) 4.736 3.772 ( 1.321 2.941 -1.518) 3.563 3.853 ( -0.117 2.347 3.136) 3.919 3.854 ( -0.235 1.965 1.064) 2.247 3.969 ( 2.266 -2.009 3.061) 4.306 4.041 ( -1.964 -0.663 0.803) 2.223 4.057 ( 3.690 -1.863 3.660) 5.521 4.108 ( -3.429 -2.823 6.854) 8.167 4.144 ( 1.296 -4.012 4.862) 6.436 4.228 ( -4.819 -1.187 4.419) 6.645 4.285 ( 0.973 -2.464 6.467) 6.989 4.335 ( -3.542 -2.335 5.681) 7.090 4.412 ( 0.424 6.297 0.372) 6.322 4.419 ( -0.107 6.094 0.646) 6.129 4.467 ( 2.970 3.627 2.195) 5.176 4.490 ( 0.557 11.185 2.226) 11.418 4.503 ( -0.513 10.754 2.895) 11.149 4.522 ( -1.757 2.845 -0.538) 3.387 4.559 ( 0.579 7.467 -0.317) 7.496 4.576 ( -1.317 7.453 -0.192) 7.571 4.615 ( 0.361 -2.321 -2.132) 3.172 4.627 ( -0.455 -1.852 -3.160) 3.691 4.713 ( 2.148 8.162 -0.242) 8.443 4.729 ( 2.792 8.934 -1.596) 9.495 4.750 ( 0.773 7.592 -1.066) 7.705 4.786 ( -2.693 3.807 3.279) 5.701 4.794 ( -2.008 8.673 -4.294) 9.884 4.816 ( -2.547 8.243 -2.081) 8.875 4.896 ( 2.244 6.374 -3.526) 7.622 4.933 ( -0.935 7.542 -3.794) 8.494 5.005 ( 2.794 4.260 -1.094) 5.211 5.030 ( 0.145 6.799 -3.652) 7.719 5.192 ( -0.045 -2.563 3.643) 4.454 5.202 ( -0.723 -2.658 4.179) 5.005 5.302 ( 2.108 -3.411 2.970) 4.990 5.343 ( -1.363 -4.349 1.271) 4.732 5.528 ( 3.477 -2.194 -8.219) 9.190 5.602 ( -3.739 -1.502 -11.771) 12.441 5.657 ( -0.040 2.066 -0.170) 2.074 5.658 ( -0.302 1.983 -0.563) 2.083 5.723 ( 0.678 1.215 -2.969) 3.279 5.730 ( -0.165 1.466 -2.481) 2.887 6.500 ( 1.208 -0.457 0.391) 1.350 6.532 ( -2.041 -1.040 -0.693) 2.394 6.724 ( 3.166 -6.295 1.860) 7.287 6.777 ( -2.228 -8.448 -0.499) 8.751 7.832 ( 0.421 5.769 0.662) 5.822 7.842 ( -0.657 5.837 0.583) 5.902 7.865 ( 0.420 5.342 -0.311) 5.368 7.872 ( -0.256 5.222 -0.256) 5.235 8.066 ( 2.460 4.409 4.716) 6.909 8.122 ( -3.148 3.443 5.025) 6.856 8.258 ( 1.768 0.423 -3.773) 4.188 8.295 ( -1.994 -0.088 -2.959) 3.569 8.933 ( 0.733 -3.912 2.264) 4.579 8.944 ( -0.182 -3.251 2.056) 3.851 8.983 ( 0.675 -3.842 2.103) 4.431 8.993 ( -0.004 -4.036 1.759) 4.403 9.086 ( 0.915 -6.584 -3.596) 7.558 9.106 ( -0.970 -7.677 -2.931) 8.275 9.149 ( 1.465 -9.744 -1.159) 9.921 9.179 ( -1.530 -11.347 -1.360) 11.530 10.119 ( 2.296 -2.502 0.970) 3.532 10.167 ( -2.519 -3.732 -1.622) 4.786 10.372 ( 0.634 -7.427 -0.224) 7.458 10.382 ( -0.431 -7.076 -0.652) 7.119 17.678 ( 0.970 -9.061 5.200) 10.492 17.697 ( -0.970 -9.966 5.368) 11.361 17.778 ( 2.198 -13.975 6.238) 15.461 17.822 ( -2.157 -16.795 5.621) 17.841 19.286 ( 1.556 13.273 3.276) 13.760 19.318 ( -1.717 13.485 3.570) 14.055 19.357 ( 0.673 12.925 4.310) 13.641 19.370 ( -0.540 13.711 5.419) 14.753 19.517 ( 2.020 16.644 -3.705) 17.170 19.546 ( -1.167 16.570 -3.422) 16.960 19.641 ( 7.001 17.172 -7.136) 19.870 19.823 ( -11.287 16.236 -13.464) 23.922 20.605 ( 1.664 -2.277 1.365) 3.134 20.643 ( -1.803 -2.942 1.729) 3.859 20.788 ( 5.731 -4.301 -3.829) 8.125 20.852 ( -1.436 -6.764 0.940) 6.979 20.891 ( 2.220 -3.186 3.445) 5.191 20.953 ( -3.460 -3.172 -4.029) 6.186 21.080 ( 0.347 -8.038 -1.810) 8.246 21.087 ( -0.371 -8.275 -2.407) 8.626 ======================= Grid point 63 (27/40) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.068 ( 0.000 11.061 0.582) 11.076 1.120 ( 0.000 5.653 -4.884) 7.471 1.146 ( 0.000 8.317 0.964) 8.373 1.180 ( 0.000 6.198 -2.054) 6.530 1.538 ( 0.000 1.542 -1.541) 2.179 1.572 ( 0.000 2.423 -0.614) 2.500 1.577 ( 0.000 -1.025 0.113) 1.031 1.653 ( 0.000 -1.916 0.521) 1.986 1.729 ( 0.000 2.616 -4.003) 4.782 1.854 ( 0.000 3.037 -5.908) 6.643 1.889 ( 0.000 5.384 -3.127) 6.226 1.922 ( 0.000 -0.726 -3.250) 3.330 2.038 ( 0.000 -3.480 -3.095) 4.657 2.044 ( 0.000 1.198 -6.968) 7.070 2.061 ( 0.000 -3.560 -3.206) 4.791 2.073 ( 0.000 -3.871 -2.186) 4.445 2.114 ( 0.000 1.261 -1.996) 2.361 2.176 ( 0.000 -5.208 -2.360) 5.718 2.195 ( 0.000 1.239 -0.308) 1.276 2.280 ( 0.000 -1.837 -4.184) 4.570 2.694 ( 0.000 3.264 -1.337) 3.527 2.738 ( 0.000 1.885 -4.385) 4.773 2.799 ( 0.000 -0.505 -2.122) 2.181 2.816 ( 0.000 1.850 -2.315) 2.963 2.842 ( 0.000 -1.968 1.573) 2.519 2.858 ( 0.000 -2.158 -1.126) 2.434 2.876 ( 0.000 -3.108 -2.063) 3.730 2.915 ( 0.000 -3.080 -1.964) 3.653 2.941 ( 0.000 5.458 -1.515) 5.664 2.980 ( 0.000 9.460 1.755) 9.622 3.018 ( 0.000 13.492 -0.443) 13.499 3.043 ( 0.000 12.205 -1.157) 12.260 3.104 ( 0.000 2.838 -0.952) 2.994 3.107 ( 0.000 8.770 0.842) 8.810 3.117 ( 0.000 8.934 2.265) 9.217 3.167 ( 0.000 5.842 -0.455) 5.860 3.199 ( 0.000 4.305 -0.231) 4.311 3.218 ( 0.000 1.502 0.524) 1.591 3.283 ( 0.000 0.375 1.834) 1.872 3.300 ( 0.000 0.381 -1.523) 1.570 3.338 ( 0.000 2.430 2.401) 3.416 3.391 ( 0.000 2.031 0.029) 2.031 3.433 ( 0.000 -5.881 1.153) 5.993 3.447 ( 0.000 -3.792 1.416) 4.048 3.693 ( 0.000 -3.834 2.871) 4.790 3.728 ( 0.000 5.975 2.444) 6.456 3.777 ( 0.000 -9.248 3.922) 10.046 3.781 ( 0.000 -2.060 2.099) 2.941 3.832 ( 0.000 2.525 -1.826) 3.116 3.869 ( 0.000 5.255 0.292) 5.263 3.936 ( 0.000 0.351 4.527) 4.540 4.037 ( 0.000 -5.237 5.710) 7.748 4.043 ( 0.000 3.530 4.183) 5.473 4.059 ( 0.000 1.463 0.183) 1.475 4.102 ( 0.000 -6.673 7.295) 9.887 4.140 ( 0.000 -1.499 7.992) 8.132 4.272 ( 0.000 -4.382 5.190) 6.792 4.334 ( 0.000 0.033 2.399) 2.399 4.420 ( 0.000 -8.456 -1.883) 8.663 4.432 ( 0.000 -3.651 -1.159) 3.830 4.489 ( 0.000 -0.125 0.798) 0.808 4.505 ( 0.000 -1.235 1.655) 2.065 4.580 ( 0.000 1.024 -0.025) 1.024 4.592 ( 0.000 1.667 -2.720) 3.190 4.674 ( 0.000 5.198 -0.758) 5.253 4.676 ( 0.000 6.508 0.492) 6.527 4.707 ( 0.000 6.737 2.215) 7.092 4.710 ( 0.000 2.976 1.285) 3.242 4.755 ( 0.000 4.527 2.303) 5.079 4.777 ( 0.000 5.078 1.797) 5.386 4.846 ( 0.000 -1.079 1.920) 2.202 4.877 ( 0.000 2.284 0.672) 2.381 4.979 ( 0.000 5.511 -2.424) 6.021 4.986 ( 0.000 -0.119 -2.428) 2.431 5.087 ( 0.000 5.327 -1.293) 5.481 5.108 ( 0.000 2.378 -2.934) 3.776 5.144 ( 0.000 8.902 -0.087) 8.903 5.149 ( 0.000 8.018 -1.758) 8.208 5.170 ( 0.000 -1.532 1.582) 2.202 5.190 ( 0.000 10.548 -2.803) 10.914 5.283 ( 0.000 3.912 -2.741) 4.777 5.287 ( 0.000 0.259 -0.048) 0.263 5.450 ( 0.000 -1.876 -5.967) 6.254 5.607 ( 0.000 -3.320 -15.124) 15.484 5.696 ( 0.000 1.776 -1.480) 2.312 5.699 ( 0.000 1.736 -1.574) 2.343 5.727 ( 0.000 0.347 -2.388) 2.413 5.745 ( 0.000 -0.269 -2.802) 2.815 6.497 ( 0.000 1.145 1.293) 1.727 6.531 ( 0.000 -0.941 -0.076) 0.944 6.597 ( 0.000 -3.820 3.386) 5.105 6.641 ( 0.000 -6.228 1.504) 6.407 7.923 ( 0.000 3.362 0.834) 3.464 7.930 ( 0.000 2.121 0.760) 2.253 7.939 ( 0.000 1.717 1.116) 2.048 7.941 ( 0.000 2.681 0.926) 2.837 8.183 ( 0.000 8.507 1.425) 8.626 8.246 ( 0.000 5.580 2.715) 6.206 8.267 ( 0.000 2.358 -1.969) 3.072 8.326 ( 0.000 1.286 -0.659) 1.445 8.833 ( 0.000 -4.787 0.343) 4.800 8.864 ( 0.000 -5.951 -0.302) 5.958 8.902 ( 0.000 -2.419 0.940) 2.595 8.929 ( 0.000 -5.642 0.344) 5.653 8.949 ( 0.000 -4.814 -1.322) 4.992 8.963 ( 0.000 -7.768 -1.179) 7.857 8.981 ( 0.000 -3.888 -0.682) 3.947 9.002 ( 0.000 -6.080 -0.392) 6.093 10.080 ( 0.000 0.574 0.855) 1.030 10.127 ( 0.000 -2.017 -1.519) 2.525 10.220 ( 0.000 -6.477 0.040) 6.477 10.245 ( 0.000 -7.030 -1.008) 7.102 17.532 ( 0.000 -4.826 3.464) 5.941 17.545 ( 0.000 -5.746 3.666) 6.816 17.564 ( 0.000 -6.818 4.133) 7.973 17.586 ( 0.000 -8.573 4.154) 9.527 19.509 ( 0.000 10.247 3.810) 10.933 19.559 ( 0.000 8.458 3.746) 9.250 19.589 ( 0.000 10.309 5.275) 11.580 19.619 ( 0.000 9.409 7.127) 11.803 19.799 ( 0.000 13.610 -6.072) 14.903 19.876 ( 0.000 12.247 -6.550) 13.889 19.899 ( 0.000 16.954 -5.465) 17.813 20.149 ( 0.000 6.092 -14.869) 16.069 20.540 ( 0.000 -3.014 -0.242) 3.024 20.580 ( 0.000 -4.605 -1.809) 4.947 20.628 ( 0.000 -6.242 0.984) 6.319 20.705 ( 0.000 -8.786 0.335) 8.792 20.825 ( 0.000 -0.914 3.363) 3.485 20.909 ( 0.000 -3.696 -2.232) 4.318 20.926 ( 0.000 -6.567 0.032) 6.567 20.941 ( 0.000 -6.128 -0.376) 6.140 ======================= Grid point 64 (28/40) ======================= q-point: ( 0.33 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.054 ( -0.394 11.025 0.156) 11.033 1.078 ( -2.971 9.605 -2.022) 10.255 1.166 ( 2.287 5.511 -0.952) 6.042 1.194 ( -0.331 4.724 -2.389) 5.304 1.536 ( 0.171 2.929 -0.721) 3.021 1.546 ( -0.918 3.159 0.620) 3.347 1.642 ( 3.588 -1.762 -1.795) 4.382 1.672 ( 0.711 -2.776 0.002) 2.865 1.778 ( 4.145 2.065 -3.839) 6.015 1.826 ( -1.527 3.672 -4.409) 5.938 1.933 ( 2.750 1.215 -6.012) 6.722 1.942 ( 3.344 1.788 -1.543) 4.094 2.004 ( -3.803 1.024 -5.038) 6.395 2.032 ( -4.038 -1.563 -3.582) 5.620 2.047 ( 0.493 -3.444 -3.980) 5.287 2.065 ( -2.154 -2.008 -4.365) 5.265 2.095 ( 1.743 -1.376 -0.147) 2.226 2.147 ( -3.727 0.811 -0.229) 3.821 2.199 ( 1.899 -3.228 -2.745) 4.643 2.246 ( -2.977 -2.506 -4.394) 5.870 2.700 ( 0.945 2.983 -1.681) 3.552 2.727 ( -1.556 1.820 -3.475) 4.220 2.784 ( 0.118 1.403 -1.192) 1.844 2.802 ( -1.248 -1.055 -1.226) 2.043 2.847 ( 0.113 -0.925 -0.327) 0.987 2.858 ( -0.262 -1.286 -2.050) 2.434 2.895 ( 1.864 -2.953 -2.620) 4.365 2.922 ( -0.707 -3.815 -3.087) 4.958 2.955 ( 2.317 6.953 0.054) 7.330 2.990 ( 1.149 9.400 2.045) 9.689 3.007 ( -1.321 10.287 -1.203) 10.441 3.028 ( -2.459 10.498 -0.095) 10.782 3.090 ( 0.656 7.718 1.013) 7.812 3.107 ( -0.604 7.258 0.053) 7.283 3.121 ( 0.840 7.126 -1.392) 7.309 3.145 ( -1.641 5.683 -0.912) 5.985 3.227 ( 2.025 4.327 1.702) 5.071 3.239 ( 1.567 1.115 0.078) 1.925 3.264 ( -1.541 2.598 2.252) 3.768 3.277 ( -1.911 0.390 0.175) 1.958 3.364 ( 1.971 0.983 1.249) 2.532 3.387 ( -0.619 1.096 0.445) 1.335 3.438 ( 0.378 -4.884 0.963) 4.993 3.444 ( -0.288 -3.788 1.321) 4.022 3.715 ( 1.494 -0.701 1.784) 2.430 3.733 ( -0.314 3.350 1.426) 3.654 3.779 ( 0.413 -6.059 3.662) 7.092 3.785 ( 0.011 -2.152 2.755) 3.496 3.861 ( 3.464 2.169 0.391) 4.106 3.896 ( 0.464 3.750 2.209) 4.377 3.955 ( 3.307 0.369 5.084) 6.076 4.035 ( 0.176 -2.803 4.317) 5.150 4.046 ( -1.058 -0.455 5.140) 5.267 4.053 ( -5.152 -1.368 5.664) 7.777 4.091 ( 4.789 0.504 1.279) 4.982 4.147 ( 0.219 -4.735 6.738) 8.238 4.246 ( -1.517 -2.610 5.235) 6.043 4.285 ( -5.752 0.770 1.887) 6.103 4.418 ( 2.055 -4.727 -2.063) 5.552 4.438 ( 0.106 -5.430 -2.069) 5.812 4.485 ( -0.145 -1.652 1.067) 1.972 4.510 ( -0.864 -1.321 -0.544) 1.670 4.548 ( -0.924 -2.020 -0.045) 2.222 4.572 ( -1.890 0.349 0.059) 1.923 4.675 ( 0.147 5.820 0.199) 5.825 4.678 ( -0.043 6.302 0.553) 6.326 4.707 ( 0.173 5.821 1.832) 6.105 4.713 ( -0.370 4.156 1.328) 4.378 4.786 ( 1.119 4.566 1.876) 5.062 4.796 ( 1.887 2.945 2.318) 4.196 4.820 ( -0.039 2.282 0.533) 2.344 4.861 ( -2.062 2.489 0.056) 3.233 4.993 ( 2.742 3.094 -1.704) 4.471 5.028 ( 0.673 2.777 -2.606) 3.867 5.080 ( -0.299 4.889 -1.816) 5.224 5.089 ( -1.715 3.599 -1.395) 4.224 5.148 ( 0.562 3.479 0.824) 3.619 5.154 ( 0.134 3.834 0.144) 3.839 5.173 ( 0.490 9.781 -2.054) 10.007 5.182 ( -0.444 9.247 -1.689) 9.411 5.275 ( 0.112 0.674 -0.189) 0.709 5.288 ( -0.796 0.304 -0.931) 1.261 5.492 ( 4.072 -1.546 -9.356) 10.320 5.570 ( -3.706 -2.484 -13.289) 14.018 5.697 ( 0.035 1.803 -1.493) 2.341 5.698 ( -0.068 1.807 -1.503) 2.351 5.735 ( 0.586 -0.081 -2.958) 3.017 5.743 ( -0.263 -0.271 -2.951) 2.975 6.503 ( 0.669 0.909 1.179) 1.632 6.519 ( -0.973 0.009 0.652) 1.171 6.611 ( 1.236 -4.878 2.531) 5.633 6.632 ( -0.916 -5.941 1.747) 6.260 7.926 ( 0.273 3.156 0.829) 3.275 7.931 ( -0.092 2.488 0.711) 2.590 7.936 ( -0.020 2.142 1.120) 2.417 7.939 ( -0.185 2.166 0.964) 2.378 8.196 ( 1.357 7.759 1.549) 8.027 8.225 ( -1.659 6.124 1.800) 6.595 8.286 ( 1.473 2.429 -1.061) 3.033 8.313 ( -1.285 1.713 -0.799) 2.285 8.840 ( 0.734 -4.935 0.274) 4.997 8.856 ( -0.804 -5.402 -0.005) 5.461 8.911 ( 0.806 -3.649 0.781) 3.818 8.925 ( -0.557 -5.245 0.523) 5.301 8.953 ( 0.333 -5.390 -1.378) 5.574 8.959 ( -0.335 -6.662 -1.368) 6.809 8.986 ( 0.514 -4.767 -0.594) 4.832 8.997 ( -0.505 -5.670 -0.457) 5.711 10.090 ( 1.059 -0.019 0.363) 1.120 10.114 ( -1.277 -1.302 -0.766) 1.978 10.228 ( 0.713 -6.672 -0.394) 6.721 10.240 ( -0.494 -6.935 -0.859) 7.006 17.536 ( 0.329 -5.040 3.544) 6.171 17.542 ( -0.323 -5.489 3.665) 6.608 17.569 ( 0.528 -7.295 4.089) 8.379 17.580 ( -0.562 -8.160 4.119) 9.158 19.526 ( 1.742 10.331 4.146) 11.267 19.559 ( -1.101 10.012 4.210) 10.916 19.582 ( 0.506 8.952 5.269) 10.400 19.605 ( -1.352 9.021 6.230) 11.046 19.831 ( 2.786 14.386 -5.606) 15.688 19.878 ( -2.025 16.069 -5.505) 17.106 19.928 ( 5.622 11.356 -8.394) 15.200 20.063 ( -7.823 8.297 -12.347) 16.807 20.546 ( 0.955 -3.230 0.424) 3.395 20.568 ( -1.186 -4.206 0.467) 4.395 20.665 ( 2.602 -7.775 -1.214) 8.288 20.697 ( -0.963 -8.697 -0.213) 8.753 20.846 ( 2.182 -1.366 1.417) 2.939 20.889 ( -2.036 -2.942 -1.432) 3.853 20.930 ( 0.381 -6.433 -0.039) 6.445 20.938 ( -0.376 -6.233 -0.235) 6.249 ======================= Grid point 66 (29/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.191 ( 0.000 -0.168 -4.736) 4.739 1.191 ( 0.000 0.168 -4.736) 4.739 1.246 ( 0.000 -0.603 -2.194) 2.275 1.246 ( 0.000 0.603 -2.194) 2.275 1.562 ( 0.000 -1.907 -0.563) 1.988 1.562 ( 0.000 1.907 -0.563) 1.988 1.594 ( 0.000 -2.881 1.353) 3.183 1.594 ( 0.000 2.881 1.353) 3.183 1.823 ( 0.000 -6.520 -4.855) 8.129 1.823 ( 0.000 6.520 -4.855) 8.129 1.931 ( 0.000 -3.588 -3.457) 4.983 1.931 ( 0.000 3.588 -3.457) 4.983 2.012 ( 0.000 -1.747 -7.665) 7.862 2.012 ( 0.000 1.747 -7.665) 7.862 2.049 ( 0.000 -4.216 -2.740) 5.028 2.049 ( 0.000 4.216 -2.740) 5.028 2.110 ( 0.000 -1.575 -1.719) 2.332 2.110 ( 0.000 1.575 -1.719) 2.332 2.228 ( 0.000 -2.407 -1.018) 2.613 2.228 ( 0.000 2.407 -1.018) 2.613 2.748 ( 0.000 -3.040 -1.356) 3.329 2.748 ( 0.000 3.040 -1.356) 3.329 2.788 ( 0.000 -3.409 -2.731) 4.368 2.788 ( 0.000 3.409 -2.731) 4.368 2.829 ( 0.000 -0.966 -3.284) 3.423 2.829 ( 0.000 0.966 -3.284) 3.423 2.848 ( 0.000 -1.898 -2.166) 2.880 2.848 ( 0.000 1.898 -2.166) 2.880 2.993 ( 0.000 -1.910 -1.763) 2.599 2.993 ( 0.000 1.910 -1.763) 2.599 3.157 ( 0.000 -0.702 0.688) 0.984 3.157 ( 0.000 0.702 0.688) 0.984 3.170 ( 0.000 -1.896 4.828) 5.186 3.170 ( 0.000 1.896 4.828) 5.186 3.233 ( 0.000 -2.999 1.276) 3.259 3.233 ( 0.000 2.999 1.276) 3.259 3.313 ( 0.000 -0.732 -0.753) 1.050 3.313 ( 0.000 0.732 -0.753) 1.050 3.362 ( 0.000 -0.586 0.344) 0.679 3.362 ( 0.000 0.586 0.344) 0.679 3.385 ( 0.000 -3.754 1.063) 3.902 3.385 ( 0.000 3.754 1.063) 3.902 3.423 ( 0.000 -2.066 2.962) 3.612 3.423 ( 0.000 2.066 2.962) 3.612 3.629 ( 0.000 -4.907 -0.065) 4.907 3.629 ( 0.000 4.907 -0.065) 4.907 3.685 ( 0.000 -5.387 2.432) 5.911 3.685 ( 0.000 5.387 2.432) 5.911 3.925 ( 0.000 -0.151 6.500) 6.501 3.925 ( 0.000 0.151 6.500) 6.501 4.007 ( 0.000 -3.125 3.008) 4.337 4.007 ( 0.000 3.125 3.008) 4.337 4.025 ( 0.000 -6.212 3.539) 7.149 4.025 ( 0.000 6.212 3.539) 7.149 4.107 ( 0.000 -1.799 3.847) 4.246 4.107 ( 0.000 1.799 3.847) 4.246 4.257 ( 0.000 -3.770 0.109) 3.772 4.257 ( 0.000 3.770 0.109) 3.772 4.356 ( 0.000 -2.467 1.612) 2.948 4.356 ( 0.000 2.467 1.612) 2.948 4.480 ( 0.000 -0.604 2.279) 2.357 4.480 ( 0.000 0.604 2.279) 2.357 4.613 ( 0.000 -0.641 -1.175) 1.339 4.613 ( 0.000 0.641 -1.175) 1.339 4.733 ( 0.000 -0.703 -0.530) 0.880 4.733 ( 0.000 0.703 -0.530) 0.880 4.752 ( 0.000 -0.982 0.206) 1.003 4.752 ( 0.000 0.982 0.206) 1.003 4.821 ( 0.000 -1.226 0.767) 1.446 4.821 ( 0.000 1.226 0.767) 1.446 4.870 ( 0.000 -3.225 1.388) 3.511 4.870 ( 0.000 3.225 1.388) 3.511 5.013 ( 0.000 -3.978 2.592) 4.748 5.013 ( 0.000 3.978 2.592) 4.748 5.086 ( 0.000 -4.552 -2.478) 5.182 5.086 ( 0.000 4.552 -2.478) 5.182 5.173 ( 0.000 -2.171 0.676) 2.274 5.173 ( 0.000 2.171 0.676) 2.274 5.263 ( 0.000 -0.271 -1.451) 1.476 5.263 ( 0.000 0.271 -1.451) 1.476 5.405 ( 0.000 -3.946 -5.524) 6.789 5.405 ( 0.000 3.946 -5.524) 6.789 5.476 ( 0.000 -10.581 -9.690) 14.348 5.476 ( 0.000 10.581 -9.690) 14.348 5.722 ( 0.000 -0.266 -2.295) 2.310 5.722 ( 0.000 0.266 -2.295) 2.310 5.727 ( 0.000 -0.895 -2.435) 2.594 5.727 ( 0.000 0.895 -2.435) 2.594 6.524 ( 0.000 -0.458 1.877) 1.932 6.524 ( 0.000 0.458 1.877) 1.932 6.560 ( 0.000 -1.393 2.152) 2.564 6.560 ( 0.000 1.393 2.152) 2.564 7.954 ( 0.000 -0.092 1.099) 1.102 7.954 ( 0.000 0.092 1.099) 1.102 7.957 ( 0.000 -0.580 0.954) 1.116 7.957 ( 0.000 0.580 0.954) 1.116 8.305 ( 0.000 -0.662 0.317) 0.734 8.305 ( 0.000 0.662 0.317) 0.734 8.320 ( 0.000 -2.795 0.591) 2.857 8.320 ( 0.000 2.795 0.591) 2.857 8.798 ( 0.000 -1.994 -1.451) 2.467 8.798 ( 0.000 1.994 -1.451) 2.467 8.819 ( 0.000 -1.011 -1.456) 1.772 8.819 ( 0.000 1.011 -1.456) 1.772 8.929 ( 0.000 -1.383 0.683) 1.542 8.929 ( 0.000 1.383 0.683) 1.542 8.936 ( 0.000 -1.154 0.452) 1.239 8.936 ( 0.000 1.154 0.452) 1.239 10.126 ( 0.000 -1.530 -0.582) 1.637 10.126 ( 0.000 1.530 -0.582) 1.637 10.132 ( 0.000 -0.454 -0.430) 0.625 10.132 ( 0.000 0.454 -0.430) 0.625 17.489 ( 0.000 -0.213 3.080) 3.087 17.489 ( 0.000 0.213 3.080) 3.087 17.496 ( 0.000 -0.461 3.248) 3.281 17.496 ( 0.000 0.461 3.248) 3.281 19.632 ( 0.000 -1.522 4.051) 4.328 19.632 ( 0.000 1.522 4.051) 4.328 19.707 ( 0.000 -0.871 6.282) 6.342 19.707 ( 0.000 0.871 6.282) 6.342 19.981 ( 0.000 -3.015 -6.722) 7.367 19.981 ( 0.000 3.015 -6.722) 7.367 20.159 ( 0.000 -7.102 -10.270) 12.487 20.159 ( 0.000 7.102 -10.270) 12.487 20.518 ( 0.000 -0.042 -0.535) 0.537 20.518 ( 0.000 0.042 -0.535) 0.537 20.556 ( 0.000 -4.021 -0.425) 4.043 20.556 ( 0.000 4.021 -0.425) 4.043 20.839 ( 0.000 -2.392 1.504) 2.826 20.839 ( 0.000 2.392 1.504) 2.826 20.872 ( 0.000 -0.635 0.353) 0.726 20.872 ( 0.000 0.635 0.353) 0.726 ======================= Grid point 68 (30/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.198 ( 0.897 -1.881 -4.088) 4.589 1.198 ( 0.897 1.881 -4.088) 4.589 1.224 ( -1.774 -2.280 -2.857) 4.063 1.224 ( -1.774 2.280 -2.857) 4.063 1.583 ( 1.815 -2.450 0.246) 3.059 1.583 ( 1.815 2.450 0.246) 3.059 1.604 ( 0.097 -3.095 1.111) 3.290 1.604 ( 0.097 3.095 1.111) 3.290 1.857 ( 3.557 -5.448 -5.402) 8.456 1.857 ( 3.557 5.448 -5.402) 8.456 1.916 ( -1.942 -4.775 -4.444) 6.805 1.916 ( -1.942 4.775 -4.444) 6.805 2.016 ( 0.484 -0.821 -6.463) 6.533 2.016 ( 0.484 0.821 -6.463) 6.533 2.035 ( -1.374 -2.033 -4.006) 4.698 2.035 ( -1.374 2.033 -4.006) 4.698 2.121 ( 1.666 -3.294 -0.800) 3.777 2.121 ( 1.666 3.294 -0.800) 3.777 2.179 ( -4.173 -3.096 -0.725) 5.246 2.179 ( -4.173 3.096 -0.725) 5.246 2.750 ( 0.492 -1.823 -1.781) 2.596 2.750 ( 0.492 1.823 -1.781) 2.596 2.772 ( -1.701 -1.848 -3.141) 4.022 2.772 ( -1.701 1.848 -3.141) 4.022 2.833 ( 1.453 -1.132 -1.946) 2.679 2.833 ( 1.453 1.132 -1.946) 2.679 2.856 ( -0.447 -1.221 -3.167) 3.423 2.856 ( -0.447 1.221 -3.167) 3.423 3.020 ( 2.945 -1.583 -0.719) 3.420 3.020 ( 2.945 1.583 -0.719) 3.420 3.093 ( -4.525 -0.738 1.294) 4.764 3.093 ( -4.525 0.738 1.294) 4.764 3.206 ( 1.794 -0.884 2.447) 3.161 3.206 ( 1.794 0.884 2.447) 3.161 3.228 ( -0.657 -2.269 1.620) 2.865 3.228 ( -0.657 2.269 1.620) 2.865 3.322 ( 1.094 -0.618 -0.643) 1.411 3.322 ( 1.094 0.618 -0.643) 1.411 3.348 ( -1.419 -1.084 -0.057) 1.787 3.348 ( -1.419 1.084 -0.057) 1.787 3.390 ( 0.796 -4.479 1.741) 4.871 3.390 ( 0.796 4.479 1.741) 4.871 3.410 ( -1.152 -3.540 2.555) 4.515 3.410 ( -1.152 3.540 2.555) 4.515 3.669 ( 2.736 -3.005 1.234) 4.247 3.669 ( 2.736 3.005 1.234) 4.247 3.693 ( 0.160 -4.485 1.936) 4.887 3.693 ( 0.160 4.485 1.936) 4.887 3.954 ( 2.973 -2.344 6.982) 7.942 3.954 ( 2.973 2.344 6.982) 7.942 4.001 ( -1.386 -1.629 5.296) 5.712 4.001 ( -1.386 1.629 5.296) 5.712 4.036 ( 1.676 -1.524 2.694) 3.520 4.036 ( 1.676 1.524 2.694) 3.520 4.081 ( -2.609 -0.856 3.979) 4.834 4.081 ( -2.609 0.856 3.979) 4.834 4.275 ( 2.401 -5.480 -0.666) 6.020 4.275 ( 2.401 5.480 -0.666) 6.020 4.334 ( -2.847 -4.184 -0.155) 5.063 4.334 ( -2.847 4.184 -0.155) 5.063 4.487 ( 1.541 -1.776 1.786) 2.953 4.487 ( 1.541 1.776 1.786) 2.953 4.547 ( -4.695 -2.150 -0.349) 5.176 4.547 ( -4.695 2.150 -0.349) 5.176 4.742 ( 0.584 -0.879 -0.252) 1.085 4.742 ( 0.584 0.879 -0.252) 1.085 4.751 ( -0.323 -0.827 -0.044) 0.889 4.751 ( -0.323 0.827 -0.044) 0.889 4.847 ( 1.689 -0.432 0.791) 1.914 4.847 ( 1.689 0.432 0.791) 1.914 4.867 ( -0.511 -2.204 1.138) 2.532 4.867 ( -0.511 2.204 1.138) 2.532 5.033 ( 2.159 -2.812 1.857) 4.002 5.033 ( 2.159 2.812 1.857) 4.002 5.074 ( -1.697 -2.372 -0.117) 2.919 5.074 ( -1.697 2.372 -0.117) 2.919 5.193 ( 2.245 -2.910 -0.405) 3.697 5.193 ( 2.245 2.910 -0.405) 3.697 5.239 ( -2.290 -2.158 -1.046) 3.315 5.239 ( -2.290 2.158 -1.046) 3.315 5.425 ( 1.896 -6.644 -6.911) 9.772 5.425 ( 1.896 6.644 -6.911) 9.772 5.460 ( -1.621 -9.501 -8.907) 13.124 5.460 ( -1.621 9.502 -8.907) 13.124 5.723 ( 0.140 -0.469 -2.346) 2.397 5.723 ( 0.140 0.469 -2.346) 2.397 5.726 ( -0.129 -0.777 -2.416) 2.541 5.726 ( -0.129 0.777 -2.416) 2.541 6.533 ( 0.873 -0.845 1.945) 2.293 6.533 ( 0.873 0.845 1.945) 2.293 6.551 ( -0.880 -1.256 2.083) 2.587 6.551 ( -0.880 1.256 2.083) 2.587 7.955 ( 0.082 -0.182 1.061) 1.080 7.955 ( 0.082 0.182 1.061) 1.080 7.956 ( -0.076 -0.441 0.989) 1.086 7.956 ( -0.076 0.441 0.989) 1.086 8.309 ( 0.397 -1.369 0.391) 1.478 8.309 ( 0.397 1.369 0.391) 1.478 8.317 ( -0.371 -2.355 0.529) 2.442 8.317 ( -0.371 2.355 0.529) 2.442 8.803 ( 0.496 -1.814 -1.457) 2.379 8.803 ( 0.496 1.814 -1.457) 2.379 8.813 ( -0.501 -1.342 -1.459) 2.045 8.813 ( -0.501 1.342 -1.459) 2.045 8.930 ( 0.193 -1.320 0.629) 1.475 8.930 ( 0.193 1.320 0.629) 1.475 8.934 ( -0.196 -1.207 0.514) 1.326 8.934 ( -0.196 1.207 0.514) 1.326 10.128 ( 0.144 -1.322 -0.547) 1.438 10.128 ( 0.144 1.322 -0.547) 1.438 10.131 ( -0.135 -0.824 -0.471) 0.959 10.131 ( -0.135 0.824 -0.471) 0.959 17.491 ( 0.167 -0.284 3.120) 3.137 17.491 ( 0.167 0.284 3.120) 3.137 17.495 ( -0.186 -0.405 3.204) 3.235 17.495 ( -0.186 0.405 3.204) 3.235 19.650 ( 1.791 -1.384 4.570) 5.100 19.650 ( 1.791 1.384 4.570) 5.100 19.687 ( -1.916 -1.076 5.665) 6.076 19.687 ( -1.916 1.076 5.665) 6.076 20.022 ( 4.206 -3.164 -7.389) 9.072 20.022 ( 4.206 3.164 -7.389) 9.072 20.110 ( -4.604 -5.212 -9.109) 11.460 20.110 ( -4.604 5.212 -9.109) 11.460 20.532 ( 1.163 -2.762 -0.669) 3.070 20.532 ( 1.163 2.762 -0.669) 3.070 20.550 ( -0.713 -3.822 -0.549) 3.926 20.550 ( -0.713 3.822 -0.549) 3.926 20.848 ( 0.871 -1.881 1.154) 2.373 20.848 ( 0.871 1.881 1.154) 2.373 20.865 ( -0.796 -1.001 0.583) 1.406 20.865 ( -0.796 1.001 0.583) 1.406 ======================= Grid point 81 (31/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.748 ( 0.000 0.000 -8.444) 8.444 0.748 ( 0.000 0.000 8.444) 8.444 1.163 ( 0.000 0.000 -5.001) 5.001 1.163 ( 0.000 0.000 5.001) 5.001 1.215 ( 0.000 0.000 -5.995) 5.995 1.215 ( 0.000 0.000 5.995) 5.995 1.372 ( 0.000 0.000 -2.903) 2.903 1.372 ( 0.000 0.000 2.903) 2.903 1.487 ( 0.000 0.000 -0.773) 0.773 1.487 ( 0.000 0.000 0.773) 0.773 1.734 ( 0.000 0.000 -3.679) 3.679 1.734 ( 0.000 0.000 3.679) 3.679 1.852 ( 0.000 0.000 -2.063) 2.063 1.852 ( 0.000 0.000 2.063) 2.063 1.879 ( 0.000 0.000 -5.830) 5.830 1.879 ( 0.000 0.000 5.830) 5.830 2.035 ( 0.000 0.000 -1.303) 1.303 2.035 ( 0.000 0.000 1.303) 1.303 2.118 ( 0.000 0.000 -1.469) 1.469 2.118 ( 0.000 0.000 1.469) 1.469 2.188 ( 0.000 0.000 -1.008) 1.008 2.188 ( 0.000 0.000 1.008) 1.008 2.334 ( 0.000 0.000 -4.055) 4.055 2.334 ( 0.000 0.000 4.055) 4.055 2.865 ( 0.000 0.000 -0.041) 0.041 2.865 ( 0.000 0.000 0.041) 0.041 2.988 ( 0.000 0.000 -0.250) 0.250 2.988 ( 0.000 0.000 0.250) 0.250 3.038 ( 0.000 0.000 -0.252) 0.252 3.038 ( 0.000 0.000 0.252) 0.252 3.072 ( 0.000 0.000 -0.240) 0.240 3.072 ( 0.000 0.000 0.240) 0.240 3.128 ( 0.000 0.000 -0.456) 0.456 3.128 ( 0.000 0.000 0.456) 0.456 3.150 ( 0.000 0.000 -2.608) 2.608 3.150 ( 0.000 0.000 2.608) 2.608 3.220 ( 0.000 0.000 -1.744) 1.744 3.220 ( 0.000 0.000 1.744) 1.744 3.227 ( 0.000 0.000 -0.240) 0.240 3.227 ( 0.000 0.000 0.240) 0.240 3.320 ( 0.000 0.000 -0.621) 0.621 3.320 ( 0.000 0.000 0.621) 0.621 3.470 ( 0.000 0.000 -1.166) 1.166 3.470 ( 0.000 0.000 1.166) 1.166 3.609 ( 0.000 0.000 -1.961) 1.961 3.609 ( 0.000 0.000 1.961) 1.961 3.786 ( 0.000 0.000 -0.449) 0.449 3.786 ( 0.000 0.000 0.449) 0.449 3.885 ( 0.000 0.000 -1.422) 1.422 3.885 ( 0.000 0.000 1.422) 1.422 3.953 ( 0.000 0.000 -1.818) 1.818 3.953 ( 0.000 0.000 1.818) 1.818 4.096 ( 0.000 0.000 -0.184) 0.184 4.096 ( 0.000 0.000 0.184) 0.184 4.103 ( 0.000 0.000 -2.494) 2.494 4.103 ( 0.000 0.000 2.494) 2.494 4.195 ( 0.000 0.000 -1.238) 1.238 4.195 ( 0.000 0.000 1.238) 1.238 4.259 ( 0.000 0.000 -1.110) 1.110 4.259 ( 0.000 0.000 1.110) 1.110 4.309 ( 0.000 0.000 -2.511) 2.511 4.309 ( 0.000 0.000 2.511) 2.511 4.341 ( 0.000 0.000 -0.079) 0.079 4.341 ( 0.000 0.000 0.079) 0.079 4.420 ( 0.000 0.000 -0.908) 0.908 4.420 ( 0.000 0.000 0.908) 0.908 4.487 ( 0.000 0.000 -6.449) 6.449 4.487 ( 0.000 0.000 6.449) 6.449 4.533 ( 0.000 0.000 -0.478) 0.478 4.533 ( 0.000 0.000 0.478) 0.478 4.642 ( 0.000 0.000 -5.472) 5.472 4.642 ( 0.000 0.000 5.472) 5.472 4.710 ( 0.000 0.000 -3.769) 3.769 4.710 ( 0.000 0.000 3.769) 3.769 4.821 ( 0.000 0.000 -0.739) 0.739 4.821 ( 0.000 0.000 0.739) 0.739 4.994 ( 0.000 0.000 -0.558) 0.558 4.994 ( 0.000 0.000 0.558) 0.558 5.368 ( 0.000 0.000 -5.150) 5.150 5.368 ( 0.000 0.000 5.150) 5.150 5.452 ( 0.000 0.000 -9.845) 9.845 5.452 ( 0.000 0.000 9.845) 9.845 5.545 ( 0.000 0.000 -3.021) 3.021 5.545 ( 0.000 0.000 3.021) 3.021 5.632 ( 0.000 0.000 -0.154) 0.154 5.632 ( 0.000 0.000 0.154) 0.154 5.668 ( 0.000 0.000 -0.133) 0.133 5.668 ( 0.000 0.000 0.133) 0.133 6.532 ( 0.000 0.000 -2.207) 2.207 6.532 ( 0.000 0.000 2.207) 2.207 6.888 ( 0.000 0.000 -4.981) 4.981 6.888 ( 0.000 0.000 4.981) 4.981 7.685 ( 0.000 0.000 -0.184) 0.184 7.685 ( 0.000 0.000 0.184) 0.184 7.698 ( 0.000 0.000 -0.133) 0.133 7.698 ( 0.000 0.000 0.133) 0.133 8.112 ( 0.000 0.000 -6.032) 6.032 8.112 ( 0.000 0.000 6.032) 6.032 8.255 ( 0.000 0.000 -4.257) 4.257 8.255 ( 0.000 0.000 4.257) 4.257 9.033 ( 0.000 0.000 -1.266) 1.266 9.033 ( 0.000 0.000 1.266) 1.266 9.101 ( 0.000 0.000 -3.511) 3.511 9.101 ( 0.000 0.000 3.511) 3.511 9.252 ( 0.000 0.000 -5.037) 5.037 9.252 ( 0.000 0.000 5.037) 5.037 9.380 ( 0.000 0.000 -5.017) 5.017 9.380 ( 0.000 0.000 5.017) 5.017 10.221 ( 0.000 0.000 -3.057) 3.057 10.221 ( 0.000 0.000 3.057) 3.057 10.548 ( 0.000 0.000 -0.203) 0.203 10.548 ( 0.000 0.000 0.203) 0.203 18.077 ( 0.000 0.000 -3.428) 3.428 18.077 ( 0.000 0.000 3.428) 3.428 18.608 ( 0.000 0.000 -18.326) 18.326 18.608 ( 0.000 0.000 18.326) 18.326 18.884 ( 0.000 0.000 -0.165) 0.165 18.884 ( 0.000 0.000 0.165) 0.165 18.933 ( 0.000 0.000 -0.022) 0.022 18.933 ( 0.000 0.000 0.022) 0.022 19.094 ( 0.000 0.000 -0.389) 0.389 19.094 ( 0.000 0.000 0.389) 0.389 19.144 ( 0.000 0.000 -0.504) 0.504 19.144 ( 0.000 0.000 0.504) 0.504 20.639 ( 0.000 0.000 -0.706) 0.706 20.639 ( 0.000 0.000 0.706) 0.706 20.864 ( 0.000 0.000 -6.592) 6.592 20.864 ( 0.000 0.000 6.592) 6.592 21.142 ( 0.000 0.000 -8.576) 8.576 21.142 ( 0.000 0.000 8.576) 8.576 21.154 ( 0.000 0.000 -6.298) 6.298 21.154 ( 0.000 0.000 6.298) 6.298 ======================= Grid point 83 (32/40) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.751 ( 0.205 0.000 -4.286) 4.291 0.751 ( 0.205 0.000 4.286) 4.291 1.137 ( -1.526 0.000 -2.544) 2.966 1.137 ( -1.526 0.000 2.544) 2.966 1.217 ( 0.165 0.000 -3.095) 3.100 1.217 ( 0.165 0.000 3.095) 3.100 1.368 ( -0.271 0.000 -1.566) 1.589 1.368 ( -0.271 0.000 1.566) 1.589 1.557 ( 4.700 0.000 -0.873) 4.780 1.557 ( 4.700 0.000 0.873) 4.780 1.737 ( 0.180 0.000 -1.856) 1.865 1.737 ( 0.180 0.000 1.856) 1.865 1.853 ( 0.027 0.000 -1.082) 1.082 1.853 ( 0.027 0.000 1.082) 1.082 1.893 ( 1.459 0.000 -5.776) 5.957 1.893 ( 1.459 0.000 5.776) 5.957 2.036 ( 0.032 0.000 -0.852) 0.852 2.036 ( 0.032 0.000 0.852) 0.852 2.115 ( -0.164 0.000 -0.853) 0.868 2.115 ( -0.164 0.000 0.853) 0.868 2.133 ( -5.233 0.000 -7.518) 9.160 2.133 ( -5.233 0.000 7.518) 9.160 2.287 ( -2.001 0.000 -6.591) 6.888 2.287 ( -2.001 0.000 6.591) 6.888 2.923 ( 4.081 0.000 -2.043) 4.564 2.923 ( 4.081 0.000 2.043) 4.564 2.991 ( -3.552 0.000 -0.980) 3.685 2.991 ( -3.552 0.000 0.980) 3.685 3.030 ( 4.131 0.000 -1.651) 4.448 3.030 ( 4.131 0.000 1.651) 4.448 3.074 ( 0.123 0.000 -0.109) 0.164 3.074 ( 0.123 0.000 0.109) 0.164 3.123 ( -3.133 0.000 -1.912) 3.671 3.123 ( -3.133 0.000 1.912) 3.671 3.127 ( -0.047 0.000 -0.253) 0.257 3.127 ( -0.047 0.000 0.253) 0.257 3.227 ( 0.059 0.000 -0.118) 0.132 3.227 ( 0.059 0.000 0.118) 0.132 3.266 ( 3.352 0.000 -1.062) 3.516 3.266 ( 3.352 0.000 1.062) 3.516 3.319 ( -0.096 0.000 -0.319) 0.333 3.319 ( -0.096 0.000 0.319) 0.333 3.434 ( -2.792 0.000 -0.541) 2.844 3.434 ( -2.792 0.000 0.541) 2.844 3.615 ( 0.433 0.000 -1.797) 1.848 3.615 ( 0.433 0.000 1.797) 1.848 3.788 ( 0.112 0.000 -1.850) 1.854 3.788 ( 0.112 0.000 1.850) 1.854 3.887 ( 0.145 0.000 -0.795) 0.808 3.887 ( 0.145 0.000 0.795) 0.808 3.950 ( -0.185 0.000 -0.991) 1.008 3.950 ( -0.185 0.000 0.991) 1.008 4.099 ( 0.160 0.000 -0.165) 0.230 4.099 ( 0.160 0.000 0.165) 0.230 4.127 ( 2.341 0.000 -2.432) 3.375 4.127 ( 2.341 0.000 2.432) 3.375 4.186 ( -1.332 0.000 -2.326) 2.680 4.186 ( -1.332 0.000 2.326) 2.680 4.250 ( -0.588 0.000 -0.657) 0.882 4.250 ( -0.588 0.000 0.657) 0.882 4.284 ( -1.471 0.000 -1.771) 2.302 4.284 ( -1.471 0.000 1.771) 2.302 4.354 ( 0.517 0.000 -3.012) 3.056 4.354 ( 0.517 0.000 3.012) 3.056 4.448 ( 2.511 0.000 -1.746) 3.058 4.448 ( 2.511 0.000 1.746) 3.058 4.478 ( -0.545 0.000 -3.895) 3.933 4.478 ( -0.545 0.000 3.895) 3.933 4.505 ( -2.537 0.000 -1.674) 3.039 4.505 ( -2.537 0.000 1.674) 3.039 4.657 ( 0.974 0.000 -3.324) 3.464 4.657 ( 0.974 0.000 3.324) 3.464 4.704 ( -0.483 0.000 -2.618) 2.662 4.704 ( -0.483 0.000 2.618) 2.662 4.800 ( -1.140 0.000 -0.187) 1.155 4.800 ( -1.140 0.000 0.187) 1.155 5.043 ( 3.121 0.000 -0.546) 3.168 5.043 ( 3.121 0.000 0.546) 3.168 5.356 ( -1.101 0.000 -3.663) 3.825 5.356 ( -1.101 0.000 3.663) 3.825 5.425 ( -1.373 0.000 -6.165) 6.316 5.425 ( -1.373 0.000 6.165) 6.316 5.563 ( 0.959 0.000 -1.839) 2.074 5.563 ( 0.959 0.000 1.839) 2.074 5.632 ( -0.001 0.000 -0.077) 0.077 5.632 ( -0.001 0.000 0.077) 0.077 5.668 ( 0.001 0.000 -0.066) 0.066 5.668 ( 0.001 0.000 0.066) 0.066 6.532 ( 0.011 0.000 -1.098) 1.098 6.532 ( 0.011 0.000 1.098) 1.098 6.891 ( 0.160 0.000 -2.490) 2.495 6.891 ( 0.160 0.000 2.490) 2.495 7.685 ( 0.000 0.000 -0.092) 0.092 7.685 ( 0.000 0.000 0.092) 0.092 7.698 ( -0.000 0.000 -0.067) 0.067 7.698 ( -0.000 0.000 0.067) 0.067 8.140 ( 3.002 0.000 -5.860) 6.585 8.140 ( 3.002 0.000 5.860) 6.585 8.211 ( -4.067 0.000 -5.039) 6.475 8.211 ( -4.067 0.000 5.039) 6.475 9.062 ( 2.301 0.000 -1.843) 2.948 9.062 ( 2.301 0.000 1.843) 2.948 9.095 ( -0.869 0.000 -2.882) 3.010 9.095 ( -0.869 0.000 2.882) 3.010 9.254 ( 0.105 0.000 -2.829) 2.831 9.254 ( 0.105 0.000 2.829) 2.831 9.373 ( -0.499 0.000 -2.781) 2.825 9.373 ( -0.499 0.000 2.781) 2.825 10.220 ( -0.021 0.000 -1.538) 1.538 10.220 ( -0.021 0.000 1.538) 1.538 10.547 ( -0.064 0.000 -0.108) 0.126 10.547 ( -0.064 0.000 0.108) 0.126 18.116 ( 2.836 0.000 -2.664) 3.891 18.116 ( 2.836 0.000 2.664) 3.891 18.553 ( -3.952 0.000 -9.941) 10.698 18.553 ( -3.952 0.000 9.941) 10.698 18.884 ( 0.026 0.000 -0.084) 0.088 18.884 ( 0.026 0.000 0.084) 0.088 18.932 ( -0.039 0.000 -0.020) 0.044 18.932 ( -0.039 0.000 0.020) 0.044 19.095 ( 0.029 0.000 -0.198) 0.200 19.095 ( 0.029 0.000 0.198) 0.200 19.144 ( -0.016 0.000 -0.255) 0.255 19.144 ( -0.016 0.000 0.255) 0.255 20.690 ( 4.309 0.000 -2.786) 5.131 20.690 ( 4.309 0.000 2.786) 5.131 20.824 ( -3.578 0.000 -5.230) 6.337 20.824 ( -3.578 0.000 5.230) 6.337 21.146 ( 0.326 0.000 -6.945) 6.953 21.146 ( 0.326 0.000 6.945) 6.953 21.153 ( -0.153 0.000 -5.839) 5.841 21.153 ( -0.153 0.000 5.839) 5.841 ======================= Grid point 87 (33/40) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.785 ( 0.000 4.175 -6.591) 7.802 0.785 ( 0.000 4.175 6.591) 7.802 1.090 ( 0.000 -2.728 -1.826) 3.283 1.090 ( 0.000 -2.728 1.826) 3.283 1.362 ( 0.000 9.134 -5.207) 10.514 1.362 ( 0.000 9.134 5.207) 10.514 1.493 ( 0.000 4.153 -2.144) 4.674 1.493 ( 0.000 4.153 2.144) 4.674 1.580 ( 0.000 12.106 -3.194) 12.520 1.580 ( 0.000 12.106 3.194) 12.520 1.783 ( 0.000 3.663 -6.718) 7.652 1.783 ( 0.000 3.663 6.718) 7.652 1.850 ( 0.000 3.405 -0.932) 3.530 1.850 ( 0.000 3.405 0.932) 3.530 1.992 ( 0.000 4.906 -2.311) 5.423 1.992 ( 0.000 4.906 2.311) 5.423 2.110 ( 0.000 1.828 -2.490) 3.089 2.110 ( 0.000 1.828 2.490) 3.089 2.128 ( 0.000 11.368 -0.396) 11.375 2.128 ( 0.000 11.368 0.396) 11.375 2.268 ( 0.000 2.541 -2.923) 3.873 2.268 ( 0.000 2.541 2.923) 3.873 2.331 ( 0.000 4.515 -5.683) 7.258 2.331 ( 0.000 4.515 5.683) 7.258 2.845 ( 0.000 -1.523 -0.523) 1.611 2.845 ( 0.000 -1.523 0.523) 1.611 2.930 ( 0.000 -5.986 -0.288) 5.993 2.930 ( 0.000 -5.986 0.288) 5.993 3.003 ( 0.000 -3.116 -0.075) 3.117 3.003 ( 0.000 -3.116 0.075) 3.117 3.044 ( 0.000 -1.587 -1.655) 2.293 3.044 ( 0.000 -1.587 1.655) 2.293 3.071 ( 0.000 -1.046 -0.680) 1.247 3.071 ( 0.000 -1.046 0.680) 1.247 3.134 ( 0.000 -5.451 -2.222) 5.886 3.134 ( 0.000 -5.451 2.222) 5.886 3.218 ( 0.000 2.065 -4.981) 5.392 3.218 ( 0.000 2.065 4.981) 5.392 3.253 ( 0.000 1.885 -0.672) 2.001 3.253 ( 0.000 1.885 0.672) 2.001 3.295 ( 0.000 -2.104 -0.812) 2.255 3.295 ( 0.000 -2.104 0.812) 2.255 3.545 ( 0.000 5.365 -1.189) 5.495 3.545 ( 0.000 5.365 1.189) 5.495 3.612 ( 0.000 0.490 -0.821) 0.956 3.612 ( 0.000 0.490 0.821) 0.956 3.751 ( 0.000 -3.193 -0.055) 3.193 3.751 ( 0.000 -3.193 0.055) 3.193 3.890 ( 0.000 -2.023 -0.886) 2.208 3.890 ( 0.000 -2.023 0.886) 2.208 4.022 ( 0.000 1.270 -1.577) 2.025 4.022 ( 0.000 1.270 1.577) 2.025 4.141 ( 0.000 7.319 -0.035) 7.319 4.141 ( 0.000 7.319 0.035) 7.319 4.199 ( 0.000 4.834 -0.620) 4.874 4.199 ( 0.000 4.834 0.620) 4.874 4.234 ( 0.000 11.445 -0.554) 11.458 4.234 ( 0.000 11.445 0.554) 11.458 4.322 ( 0.000 4.932 -0.675) 4.978 4.322 ( 0.000 4.932 0.675) 4.978 4.340 ( 0.000 4.401 -3.588) 5.678 4.340 ( 0.000 4.401 3.588) 5.678 4.441 ( 0.000 7.598 -2.363) 7.957 4.441 ( 0.000 7.598 2.363) 7.957 4.454 ( 0.000 1.397 -0.840) 1.630 4.454 ( 0.000 1.397 0.840) 1.630 4.481 ( 0.000 2.440 -2.349) 3.387 4.481 ( 0.000 2.440 2.349) 3.387 4.557 ( 0.000 2.816 -1.795) 3.339 4.557 ( 0.000 2.816 1.795) 3.339 4.690 ( 0.000 -1.181 -4.408) 4.564 4.690 ( 0.000 -1.181 4.408) 4.564 4.716 ( 0.000 5.069 -4.481) 6.766 4.716 ( 0.000 5.069 4.481) 6.766 4.839 ( 0.000 1.690 -0.633) 1.805 4.839 ( 0.000 1.690 0.633) 1.805 4.966 ( 0.000 -2.256 -0.678) 2.356 4.966 ( 0.000 -2.256 0.678) 2.356 5.349 ( 0.000 -1.931 -5.094) 5.448 5.349 ( 0.000 -1.931 5.094) 5.448 5.429 ( 0.000 -2.238 -10.163) 10.406 5.429 ( 0.000 -2.238 10.163) 10.406 5.491 ( 0.000 -4.882 -3.684) 6.116 5.491 ( 0.000 -4.882 3.684) 6.116 5.640 ( 0.000 0.771 -0.213) 0.800 5.640 ( 0.000 0.771 0.213) 0.800 5.676 ( 0.000 0.759 -0.372) 0.845 5.676 ( 0.000 0.759 0.372) 0.845 6.524 ( 0.000 -0.694 -2.080) 2.193 6.524 ( 0.000 -0.694 2.080) 2.193 6.847 ( 0.000 -3.949 -4.160) 5.736 6.847 ( 0.000 -3.949 4.160) 5.736 7.733 ( 0.000 4.577 -0.415) 4.596 7.733 ( 0.000 4.577 0.415) 4.596 7.751 ( 0.000 5.030 -0.351) 5.042 7.751 ( 0.000 5.030 0.351) 5.042 8.117 ( 0.000 0.597 -5.833) 5.864 8.117 ( 0.000 0.597 5.833) 5.864 8.250 ( 0.000 -0.407 -4.276) 4.295 8.250 ( 0.000 -0.407 4.276) 4.295 9.013 ( 0.000 -1.910 -1.288) 2.304 9.013 ( 0.000 -1.910 1.288) 2.304 9.075 ( 0.000 -2.627 -3.650) 4.497 9.075 ( 0.000 -2.627 3.650) 4.497 9.196 ( 0.000 -5.499 -4.699) 7.233 9.196 ( 0.000 -5.499 4.699) 7.233 9.315 ( 0.000 -6.410 -4.129) 7.625 9.315 ( 0.000 -6.410 4.129) 7.625 10.197 ( 0.000 -2.285 -2.804) 3.617 10.197 ( 0.000 -2.285 2.804) 3.617 10.499 ( 0.000 -4.857 -0.053) 4.857 10.499 ( 0.000 -4.857 0.053) 4.857 17.957 ( 0.000 -10.337 -2.640) 10.669 17.957 ( 0.000 -10.337 2.640) 10.669 18.249 ( 0.000 -22.038 -7.351) 23.232 18.249 ( 0.000 -22.038 7.351) 23.232 19.065 ( 0.000 12.175 -1.353) 12.250 19.065 ( 0.000 12.175 1.353) 12.250 19.182 ( 0.000 11.699 -0.322) 11.703 19.182 ( 0.000 11.699 0.322) 11.703 19.223 ( 0.000 12.715 -5.110) 13.703 19.223 ( 0.000 12.715 5.110) 13.703 19.273 ( 0.000 16.258 -5.811) 17.265 19.273 ( 0.000 16.258 5.811) 17.265 20.634 ( 0.000 -0.584 -0.870) 1.048 20.634 ( 0.000 -0.584 0.870) 1.048 20.851 ( 0.000 -1.458 -6.340) 6.506 20.851 ( 0.000 -1.458 6.340) 6.506 21.098 ( 0.000 -4.232 -7.775) 8.852 21.098 ( 0.000 -4.232 7.775) 8.852 21.114 ( 0.000 -3.926 -5.743) 6.956 21.114 ( 0.000 -3.926 5.743) 6.956 ======================= Grid point 89 (34/40) ======================= q-point: ( 0.33 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.783 ( -0.152 3.814 -3.255) 5.016 0.783 ( -0.152 3.814 3.255) 5.016 1.081 ( -0.557 -2.147 -1.165) 2.505 1.081 ( -0.557 -2.147 1.165) 2.505 1.381 ( 1.658 10.837 -5.986) 12.491 1.381 ( 1.658 10.837 5.986) 12.491 1.446 ( -2.781 4.039 -4.863) 6.906 1.446 ( -2.781 4.039 4.863) 6.906 1.673 ( 5.911 12.156 -0.873) 13.545 1.673 ( 5.911 12.156 0.873) 13.545 1.802 ( 2.116 2.596 -5.893) 6.778 1.802 ( 2.116 2.596 5.893) 6.778 1.848 ( -0.645 3.248 -5.012) 6.007 1.848 ( -0.645 3.248 5.012) 6.007 1.986 ( -0.015 5.626 -4.382) 7.131 1.986 ( -0.015 5.626 4.382) 7.131 2.066 ( -4.861 1.984 -1.820) 5.557 2.066 ( -4.861 1.984 1.820) 5.557 2.135 ( 0.679 3.997 -0.732) 4.120 2.135 ( 0.679 3.997 0.732) 4.120 2.214 ( -3.362 7.688 -1.631) 8.548 2.214 ( -3.362 7.688 1.631) 8.548 2.316 ( -0.351 5.514 -2.798) 6.193 2.316 ( -0.351 5.514 2.798) 6.193 2.893 ( 2.862 -3.074 -2.737) 5.013 2.893 ( 2.862 -3.074 2.737) 5.013 2.931 ( -0.154 -5.769 -2.161) 6.163 2.931 ( -0.154 -5.769 2.161) 6.163 2.972 ( -1.640 -3.948 -0.955) 4.380 2.972 ( -1.640 -3.948 0.955) 4.380 3.071 ( 0.746 -0.151 -0.902) 1.180 3.071 ( 0.746 -0.151 0.902) 1.180 3.084 ( 2.928 -0.418 -2.028) 3.586 3.084 ( 2.928 -0.418 2.028) 3.586 3.146 ( -0.665 -3.298 -1.783) 3.807 3.146 ( -0.665 -3.298 1.783) 3.807 3.212 ( 0.292 -0.060 -3.177) 3.191 3.212 ( 0.292 -0.060 3.177) 3.191 3.253 ( -0.054 0.606 -1.919) 2.013 3.253 ( -0.054 0.606 1.919) 2.013 3.272 ( -1.865 -2.245 -1.539) 3.300 3.272 ( -1.865 -2.245 1.539) 3.300 3.530 ( -0.910 6.331 -0.591) 6.424 3.530 ( -0.910 6.331 0.591) 6.424 3.635 ( 1.572 1.066 -1.188) 2.240 3.635 ( 1.572 1.066 1.188) 2.240 3.744 ( -0.537 -3.040 -0.886) 3.212 3.744 ( -0.537 -3.040 0.886) 3.212 3.890 ( -0.046 -3.170 -0.332) 3.188 3.890 ( -0.046 -3.170 0.332) 3.188 4.043 ( 1.548 5.616 -1.503) 6.017 4.043 ( 1.548 5.616 1.503) 6.017 4.152 ( 1.485 3.224 -1.848) 4.002 4.152 ( 1.485 3.224 1.848) 4.002 4.196 ( -1.000 2.842 -2.224) 3.745 4.196 ( -1.000 2.842 2.224) 3.745 4.231 ( 0.166 11.063 -0.387) 11.071 4.231 ( 0.166 11.063 0.387) 11.071 4.263 ( -3.536 6.281 -1.708) 7.407 4.263 ( -3.536 6.281 1.708) 7.407 4.375 ( 1.861 5.400 -2.344) 6.174 4.375 ( 1.861 5.400 2.344) 6.174 4.408 ( -1.991 6.245 -1.750) 6.784 4.408 ( -1.991 6.245 1.750) 6.784 4.452 ( -0.073 0.874 -0.693) 1.118 4.452 ( -0.073 0.874 0.693) 1.118 4.514 ( 1.778 2.652 -2.150) 3.850 4.514 ( 1.778 2.652 2.150) 3.850 4.550 ( -0.667 4.858 -1.612) 5.161 4.550 ( -0.667 4.858 1.612) 5.161 4.689 ( -0.035 -0.540 -3.244) 3.289 4.689 ( -0.035 -0.540 3.244) 3.289 4.714 ( -0.110 4.517 -3.296) 5.593 4.714 ( -0.110 4.517 3.296) 5.593 4.816 ( -1.160 1.300 -0.204) 1.755 4.816 ( -1.160 1.300 0.204) 1.755 5.016 ( 3.068 -2.170 -0.551) 3.798 5.016 ( 3.068 -2.170 0.551) 3.798 5.333 ( -1.339 -2.278 -2.947) 3.958 5.333 ( -1.339 -2.278 2.947) 3.958 5.406 ( -1.025 -1.807 -5.483) 5.863 5.406 ( -1.025 -1.807 5.483) 5.863 5.510 ( 0.969 -4.811 -2.155) 5.360 5.510 ( 0.969 -4.811 2.155) 5.360 5.641 ( 0.012 0.774 -0.114) 0.783 5.641 ( 0.012 0.774 0.114) 0.783 5.676 ( -0.012 0.757 -0.194) 0.781 5.676 ( -0.012 0.757 0.194) 0.781 6.524 ( -0.020 -0.732 -1.031) 1.265 6.524 ( -0.020 -0.732 1.031) 1.265 6.850 ( 0.158 -3.958 -2.074) 4.471 6.850 ( 0.158 -3.958 2.074) 4.471 7.733 ( 0.000 4.580 -0.208) 4.585 7.733 ( 0.000 4.580 0.208) 4.585 7.751 ( -0.002 5.021 -0.176) 5.024 7.751 ( -0.002 5.021 0.176) 5.024 8.144 ( 2.786 0.423 -5.579) 6.251 8.144 ( 2.786 0.423 5.579) 6.251 8.210 ( -3.651 0.066 -4.846) 6.068 8.210 ( -3.651 0.066 4.846) 6.068 9.038 ( 1.956 -2.305 -1.668) 3.453 9.038 ( 1.956 -2.305 1.668) 3.453 9.071 ( -0.601 -2.357 -2.864) 3.758 9.071 ( -0.601 -2.357 2.864) 3.758 9.194 ( -0.100 -5.771 -2.637) 6.346 9.194 ( -0.100 -5.771 2.637) 6.346 9.309 ( -0.405 -6.292 -2.238) 6.690 9.309 ( -0.405 -6.292 2.238) 6.690 10.196 ( -0.030 -2.296 -1.408) 2.694 10.196 ( -0.030 -2.296 1.408) 2.694 10.498 ( -0.041 -4.825 -0.043) 4.826 10.498 ( -0.041 -4.825 0.043) 4.826 17.980 ( 1.639 -11.375 -1.823) 11.636 17.980 ( 1.639 -11.375 1.823) 11.636 18.228 ( -1.532 -20.940 -4.196) 21.411 18.228 ( -1.532 -20.940 4.196) 21.411 19.080 ( 1.254 12.717 -1.335) 12.848 19.080 ( 1.254 12.717 1.335) 12.848 19.172 ( -1.144 14.987 -1.397) 15.095 19.172 ( -1.144 14.987 1.397) 15.095 19.210 ( -0.762 11.964 -3.018) 12.363 19.210 ( -0.762 11.964 3.018) 12.363 19.262 ( -0.492 13.232 -1.993) 13.391 19.262 ( -0.492 13.232 1.993) 13.391 20.681 ( 3.889 -1.004 -2.625) 4.799 20.681 ( 3.889 -1.004 2.625) 4.799 20.815 ( -3.181 -1.064 -4.899) 5.937 20.815 ( -3.181 -1.064 4.899) 5.937 21.102 ( 0.317 -4.266 -5.504) 6.971 21.102 ( 0.317 -4.266 5.504) 6.971 21.112 ( -0.147 -3.910 -4.520) 5.978 21.112 ( -0.147 -3.910 4.520) 5.978 ======================= Grid point 93 (35/40) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.907 ( 0.000 7.681 -3.141) 8.299 0.907 ( 0.000 7.681 3.141) 8.299 1.096 ( 0.000 3.080 -0.234) 3.089 1.096 ( 0.000 3.080 0.234) 3.089 1.452 ( 0.000 3.163 -0.508) 3.203 1.452 ( 0.000 3.163 0.508) 3.203 1.631 ( 0.000 5.281 -1.230) 5.422 1.631 ( 0.000 5.281 1.230) 5.422 1.679 ( 0.000 0.640 -0.074) 0.645 1.679 ( 0.000 0.640 0.074) 0.645 1.842 ( 0.000 2.190 -8.771) 9.040 1.842 ( 0.000 2.190 8.771) 9.040 1.960 ( 0.000 2.641 -6.386) 6.910 1.960 ( 0.000 2.641 6.386) 6.910 2.080 ( 0.000 3.964 -1.972) 4.427 2.080 ( 0.000 3.964 1.972) 4.427 2.164 ( 0.000 2.196 -0.059) 2.197 2.164 ( 0.000 2.196 0.059) 2.197 2.181 ( 0.000 -3.179 -1.393) 3.471 2.181 ( 0.000 -3.179 1.393) 3.471 2.501 ( 0.000 18.557 -1.784) 18.642 2.501 ( 0.000 18.557 1.784) 18.642 2.585 ( 0.000 18.836 -2.884) 19.056 2.585 ( 0.000 18.836 2.884) 19.056 2.807 ( 0.000 -1.628 -1.209) 2.028 2.807 ( 0.000 -1.628 1.209) 2.028 2.834 ( 0.000 -2.291 -1.665) 2.832 2.834 ( 0.000 -2.291 1.665) 2.832 2.935 ( 0.000 -3.033 -0.578) 3.088 2.935 ( 0.000 -3.033 0.578) 3.088 3.006 ( 0.000 -4.548 -2.722) 5.301 3.006 ( 0.000 -4.548 2.722) 5.301 3.051 ( 0.000 -1.485 -2.557) 2.957 3.051 ( 0.000 -1.485 2.557) 2.957 3.094 ( 0.000 3.656 -1.006) 3.791 3.094 ( 0.000 3.656 1.006) 3.791 3.204 ( 0.000 -1.642 -1.662) 2.336 3.204 ( 0.000 -1.642 1.662) 2.336 3.267 ( 0.000 0.070 -1.513) 1.515 3.267 ( 0.000 0.070 1.513) 1.515 3.329 ( 0.000 3.982 -2.435) 4.667 3.329 ( 0.000 3.982 2.435) 4.667 3.569 ( 0.000 -4.733 -0.071) 4.734 3.569 ( 0.000 -4.733 0.071) 4.734 3.656 ( 0.000 4.444 -2.033) 4.887 3.656 ( 0.000 4.444 2.033) 4.887 3.713 ( 0.000 2.891 -1.709) 3.359 3.713 ( 0.000 2.891 1.709) 3.359 3.887 ( 0.000 -1.017 -0.861) 1.333 3.887 ( 0.000 -1.017 0.861) 1.333 3.989 ( 0.000 -0.592 -0.870) 1.053 3.989 ( 0.000 -0.592 0.870) 1.053 4.149 ( 0.000 -1.830 -3.356) 3.822 4.149 ( 0.000 -1.830 3.356) 3.822 4.296 ( 0.000 -1.194 -3.475) 3.674 4.296 ( 0.000 -1.194 3.475) 3.674 4.401 ( 0.000 2.336 -1.605) 2.834 4.401 ( 0.000 2.336 1.605) 2.834 4.444 ( 0.000 3.142 -0.599) 3.198 4.444 ( 0.000 3.142 0.599) 3.198 4.473 ( 0.000 -1.894 -3.068) 3.606 4.473 ( 0.000 -1.894 3.068) 3.606 4.532 ( 0.000 8.696 -0.625) 8.718 4.532 ( 0.000 8.696 0.625) 8.718 4.582 ( 0.000 13.026 -3.983) 13.622 4.582 ( 0.000 13.026 3.983) 13.622 4.597 ( 0.000 -0.023 -0.042) 0.048 4.597 ( 0.000 -0.023 0.042) 0.048 4.660 ( 0.000 15.331 -6.230) 16.549 4.660 ( 0.000 15.331 6.230) 16.549 4.734 ( 0.000 5.231 -2.319) 5.722 4.734 ( 0.000 5.231 2.319) 5.722 4.811 ( 0.000 5.542 -1.694) 5.795 4.811 ( 0.000 5.542 1.694) 5.795 4.907 ( 0.000 7.346 -2.194) 7.667 4.907 ( 0.000 7.346 2.194) 7.667 4.946 ( 0.000 0.858 -2.163) 2.326 4.946 ( 0.000 0.858 2.163) 2.326 5.294 ( 0.000 -3.460 -3.797) 5.138 5.294 ( 0.000 -3.460 3.797) 5.138 5.374 ( 0.000 -2.987 -10.338) 10.761 5.374 ( 0.000 -2.987 10.338) 10.761 5.390 ( 0.000 -4.603 -4.800) 6.651 5.390 ( 0.000 -4.603 4.800) 6.651 5.660 ( 0.000 1.183 -0.173) 1.196 5.660 ( 0.000 1.183 0.173) 1.196 5.692 ( 0.000 0.698 -0.827) 1.082 5.692 ( 0.000 0.698 0.827) 1.082 6.512 ( 0.000 -0.306 -1.637) 1.665 6.512 ( 0.000 -0.306 1.637) 1.665 6.748 ( 0.000 -5.705 -2.462) 6.214 6.748 ( 0.000 -5.705 2.462) 6.214 7.843 ( 0.000 5.947 -0.717) 5.990 7.843 ( 0.000 5.947 0.717) 5.990 7.867 ( 0.000 5.913 -0.501) 5.934 7.867 ( 0.000 5.913 0.501) 5.934 8.144 ( 0.000 2.454 -4.813) 5.403 8.144 ( 0.000 2.454 4.813) 5.403 8.251 ( 0.000 1.003 -3.730) 3.862 8.251 ( 0.000 1.003 3.730) 3.862 8.968 ( 0.000 -2.473 -1.430) 2.857 8.968 ( 0.000 -2.473 1.430) 2.857 8.997 ( 0.000 -5.629 -3.535) 6.647 8.997 ( 0.000 -5.629 3.535) 6.647 9.062 ( 0.000 -6.999 -3.796) 7.962 9.062 ( 0.000 -6.999 3.796) 7.962 9.148 ( 0.000 -9.875 -2.369) 10.155 9.148 ( 0.000 -9.874 2.369) 10.155 10.142 ( 0.000 -2.925 -2.107) 3.605 10.142 ( 0.000 -2.925 2.107) 3.605 10.373 ( 0.000 -7.466 -0.519) 7.485 10.373 ( 0.000 -7.466 0.519) 7.485 17.743 ( 0.000 -10.407 -1.413) 10.502 17.743 ( 0.000 -10.407 1.413) 10.502 17.866 ( 0.000 -16.373 -2.728) 16.598 17.866 ( 0.000 -16.373 2.728) 16.598 19.339 ( 0.000 14.603 -2.995) 14.907 19.339 ( 0.000 14.603 2.995) 14.907 19.434 ( 0.000 14.206 -2.687) 14.458 19.434 ( 0.000 14.206 2.687) 14.458 19.485 ( 0.000 14.659 -3.098) 14.982 19.485 ( 0.000 14.659 3.098) 14.982 19.620 ( 0.000 15.813 -11.882) 19.780 19.620 ( 0.000 15.813 11.882) 19.780 20.610 ( 0.000 -2.123 -1.211) 2.444 20.610 ( 0.000 -2.123 1.211) 2.444 20.796 ( 0.000 -4.454 -5.118) 6.785 20.796 ( 0.000 -4.454 5.118) 6.785 20.994 ( 0.000 -5.757 -5.707) 8.106 20.994 ( 0.000 -5.757 5.707) 8.106 21.013 ( 0.000 -5.830 -4.139) 7.150 21.013 ( 0.000 -5.830 4.139) 7.150 ======================= Grid point 95 (36/40) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.901 ( -0.326 7.827 -1.678) 8.012 0.901 ( -0.326 7.827 1.678) 8.012 1.091 ( -0.334 2.930 -1.221) 3.192 1.091 ( -0.334 2.930 1.221) 3.192 1.465 ( 0.891 2.990 -2.088) 3.754 1.465 ( 0.891 2.990 2.088) 3.754 1.588 ( -1.836 4.920 -3.029) 6.062 1.588 ( -1.836 4.920 3.029) 6.062 1.783 ( 7.517 1.154 -3.884) 8.539 1.783 ( 7.517 1.154 3.884) 8.539 1.862 ( 1.497 1.164 -6.787) 7.047 1.862 ( 1.497 1.164 6.787) 7.047 1.934 ( -2.582 2.950 -4.462) 5.940 1.934 ( -2.582 2.950 4.462) 5.940 2.090 ( -3.621 -0.256 -1.778) 4.042 2.090 ( -3.621 -0.256 1.778) 4.042 2.108 ( -0.815 3.020 -0.641) 3.193 2.108 ( -0.815 3.020 0.641) 3.193 2.145 ( -1.906 1.951 -1.651) 3.188 2.145 ( -1.906 1.951 1.651) 3.188 2.508 ( 0.510 18.102 -1.091) 18.142 2.508 ( 0.510 18.102 1.091) 18.142 2.575 ( -0.628 19.258 -1.561) 19.331 2.575 ( -0.628 19.258 1.561) 19.331 2.812 ( 0.006 -2.342 -1.048) 2.566 2.812 ( 0.006 -2.342 1.048) 2.566 2.848 ( 1.756 -2.666 -0.460) 3.225 2.848 ( 1.756 -2.666 0.460) 3.225 2.902 ( -2.555 -2.742 -0.895) 3.853 2.902 ( -2.555 -2.742 0.895) 3.853 3.025 ( 1.477 -5.503 -1.891) 6.003 3.025 ( 1.477 -5.503 1.891) 6.003 3.068 ( 0.986 -2.230 -1.759) 3.007 3.068 ( 0.986 -2.230 1.759) 3.007 3.095 ( -0.362 1.182 -1.081) 1.642 3.095 ( -0.362 1.182 1.081) 1.642 3.217 ( 1.217 0.706 -1.771) 2.262 3.217 ( 1.217 0.706 1.771) 2.262 3.261 ( -0.546 1.120 -1.403) 1.876 3.261 ( -0.546 1.120 1.403) 1.876 3.323 ( -0.447 5.019 -2.231) 5.510 3.323 ( -0.447 5.019 2.231) 5.510 3.559 ( -0.677 -4.692 -0.402) 4.758 3.559 ( -0.677 -4.692 0.402) 4.758 3.681 ( 1.999 4.080 -2.689) 5.280 3.681 ( 1.999 4.080 2.689) 5.280 3.709 ( -0.716 2.543 -2.816) 3.861 3.709 ( -0.716 2.543 2.816) 3.861 3.882 ( -0.197 0.825 -0.391) 0.934 3.882 ( -0.197 0.825 0.391) 0.934 4.028 ( 3.263 -2.102 -1.718) 4.245 4.028 ( 3.263 -2.102 1.718) 4.245 4.158 ( 1.399 -1.398 -3.500) 4.020 4.158 ( 1.399 -1.398 3.500) 4.020 4.231 ( -5.915 -0.367 -3.940) 7.117 4.231 ( -5.915 -0.367 3.940) 7.117 4.393 ( -0.034 2.237 -1.567) 2.731 4.393 ( -0.034 2.237 1.567) 2.731 4.422 ( -1.050 -0.381 -0.981) 1.487 4.422 ( -1.050 -0.381 0.981) 1.487 4.499 ( 1.123 1.037 -1.503) 2.144 4.499 ( 1.123 1.037 1.503) 2.144 4.548 ( 1.306 6.948 -1.477) 7.223 4.548 ( 1.306 6.948 1.477) 7.223 4.571 ( -1.092 6.227 -1.812) 6.577 4.571 ( -1.092 6.227 1.812) 6.577 4.602 ( 0.729 5.563 -3.765) 6.757 4.602 ( 0.729 5.563 3.765) 6.757 4.636 ( -1.694 17.604 -5.275) 18.456 4.636 ( -1.694 17.604 5.275) 18.456 4.774 ( 3.201 4.873 -2.693) 6.423 4.774 ( 3.201 4.873 2.693) 6.423 4.819 ( 0.438 6.184 -0.879) 6.261 4.819 ( 0.438 6.184 0.879) 6.261 4.847 ( -3.589 5.519 -2.611) 7.083 4.847 ( -3.589 5.519 2.611) 7.083 5.003 ( 2.720 2.212 -0.046) 3.506 5.003 ( 2.720 2.212 0.046) 3.506 5.276 ( -1.336 -3.142 -1.611) 3.775 5.276 ( -1.336 -3.142 1.611) 3.775 5.365 ( -0.328 -2.103 -4.364) 4.855 5.365 ( -0.328 -2.103 4.364) 4.855 5.403 ( 0.572 -5.590 -3.040) 6.388 5.403 ( 0.572 -5.590 3.040) 6.388 5.660 ( 0.012 1.181 -0.095) 1.185 5.660 ( 0.012 1.181 0.095) 1.185 5.692 ( 0.002 0.713 -0.417) 0.826 5.692 ( 0.002 0.713 0.417) 0.826 6.511 ( -0.050 -0.303 -0.809) 0.865 6.511 ( -0.050 -0.303 0.809) 0.865 6.750 ( 0.116 -5.765 -1.222) 5.894 6.750 ( 0.116 -5.765 1.222) 5.894 7.844 ( 0.030 5.996 -0.376) 6.008 7.844 ( 0.030 5.996 0.376) 6.008 7.867 ( -0.051 5.846 -0.272) 5.853 7.867 ( -0.051 5.846 0.272) 5.853 8.164 ( 1.898 1.933 -4.054) 4.876 8.164 ( 1.898 1.933 4.054) 4.876 8.225 ( -2.308 1.889 -3.528) 4.620 8.225 ( -2.308 1.889 3.528) 4.620 8.979 ( 0.601 -3.730 -0.884) 3.880 8.979 ( 0.601 -3.730 0.884) 3.880 9.007 ( 0.994 -4.267 -2.745) 5.170 9.007 ( 0.994 -4.267 2.745) 5.170 9.051 ( -0.952 -7.575 -2.785) 8.127 9.051 ( -0.952 -7.575 2.785) 8.127 9.145 ( -0.207 -9.735 -1.220) 9.814 9.145 ( -0.207 -9.735 1.220) 9.814 10.141 ( -0.038 -2.923 -1.054) 3.107 10.141 ( -0.038 -2.923 1.054) 3.107 10.373 ( 0.001 -7.441 -0.259) 7.445 10.373 ( 0.001 -7.441 0.259) 7.445 17.750 ( 0.544 -10.887 -0.856) 10.935 17.750 ( 0.544 -10.887 0.856) 10.935 17.859 ( -0.509 -15.956 -1.512) 16.036 17.859 ( -0.509 -15.956 1.512) 16.036 19.353 ( 0.935 14.300 -1.824) 14.446 19.353 ( 0.935 14.300 1.824) 14.446 19.446 ( 1.036 14.507 -3.395) 14.935 19.446 ( 1.036 14.507 3.395) 14.935 19.486 ( 0.242 15.259 -4.216) 15.832 19.486 ( 0.242 15.259 4.216) 15.832 19.580 ( -3.072 15.491 -7.409) 17.444 19.580 ( -3.072 15.491 7.409) 17.444 20.644 ( 2.596 -3.031 -1.996) 4.462 20.644 ( 2.596 -3.031 1.996) 4.462 20.773 ( -1.896 -3.518 -3.623) 5.394 20.773 ( -1.896 -3.518 3.623) 5.394 20.994 ( 0.024 -6.111 -2.737) 6.696 20.994 ( 0.024 -6.111 2.737) 6.696 21.014 ( 0.033 -5.658 -1.980) 5.995 21.014 ( 0.033 -5.658 1.980) 5.995 ======================= Grid point 99 (37/40) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.057 ( 0.000 6.770 -0.356) 6.779 1.057 ( 0.000 6.770 0.356) 6.779 1.182 ( 0.000 4.658 -0.354) 4.671 1.182 ( 0.000 4.658 0.354) 4.671 1.523 ( 0.000 3.780 -1.564) 4.091 1.523 ( 0.000 3.780 1.564) 4.091 1.621 ( 0.000 -3.056 -2.608) 4.018 1.621 ( 0.000 -3.056 2.608) 4.018 1.732 ( 0.000 3.028 -3.123) 4.350 1.732 ( 0.000 3.028 3.123) 4.350 1.888 ( 0.000 2.681 -4.723) 5.431 1.888 ( 0.000 2.681 4.723) 5.431 1.949 ( 0.000 -3.336 -4.214) 5.375 1.949 ( 0.000 -3.336 4.214) 5.375 2.057 ( 0.000 -3.541 -0.983) 3.675 2.057 ( 0.000 -3.541 0.983) 3.675 2.109 ( 0.000 -2.014 -2.255) 3.023 2.109 ( 0.000 -2.014 2.255) 3.023 2.222 ( 0.000 0.847 -1.949) 2.125 2.222 ( 0.000 0.847 1.949) 2.125 2.683 ( 0.000 1.897 -0.659) 2.008 2.683 ( 0.000 1.897 0.659) 2.008 2.780 ( 0.000 -0.531 -0.540) 0.757 2.780 ( 0.000 -0.531 0.540) 0.757 2.845 ( 0.000 -1.322 -0.235) 1.342 2.845 ( 0.000 -1.322 0.235) 1.342 2.879 ( 0.000 -5.363 -1.418) 5.547 2.879 ( 0.000 -5.363 1.418) 5.547 2.950 ( 0.000 6.400 -1.772) 6.640 2.950 ( 0.000 6.400 1.772) 6.640 3.043 ( 0.000 14.811 -0.101) 14.811 3.043 ( 0.000 14.811 0.101) 14.811 3.087 ( 0.000 10.542 -0.166) 10.543 3.087 ( 0.000 10.542 0.166) 10.543 3.173 ( 0.000 4.234 -0.262) 4.242 3.173 ( 0.000 4.234 0.262) 4.242 3.214 ( 0.000 3.271 -1.214) 3.489 3.214 ( 0.000 3.271 1.214) 3.489 3.285 ( 0.000 1.767 -0.642) 1.880 3.285 ( 0.000 1.767 0.642) 1.880 3.383 ( 0.000 0.451 -1.491) 1.558 3.383 ( 0.000 0.451 1.491) 1.558 3.462 ( 0.000 -3.396 -0.692) 3.466 3.462 ( 0.000 -3.396 0.692) 3.466 3.747 ( 0.000 -2.280 -1.534) 2.748 3.747 ( 0.000 -2.280 1.534) 2.748 3.807 ( 0.000 7.241 -2.041) 7.523 3.807 ( 0.000 7.241 2.041) 7.523 3.820 ( 0.000 -3.361 -0.509) 3.399 3.820 ( 0.000 -3.361 0.509) 3.399 4.014 ( 0.000 3.500 -2.951) 4.577 4.014 ( 0.000 3.500 2.951) 4.577 4.098 ( 0.000 -3.295 -0.322) 3.310 4.098 ( 0.000 -3.295 0.322) 3.310 4.233 ( 0.000 -5.198 -0.986) 5.291 4.233 ( 0.000 -5.198 0.986) 5.291 4.354 ( 0.000 -6.022 -2.496) 6.519 4.354 ( 0.000 -6.022 2.496) 6.519 4.398 ( 0.000 -2.452 -1.685) 2.975 4.398 ( 0.000 -2.452 1.685) 2.975 4.511 ( 0.000 1.923 -1.030) 2.181 4.511 ( 0.000 1.923 1.030) 2.181 4.560 ( 0.000 0.590 -0.295) 0.660 4.560 ( 0.000 0.590 0.295) 0.660 4.680 ( 0.000 4.656 -0.441) 4.677 4.680 ( 0.000 4.656 0.441) 4.677 4.730 ( 0.000 2.204 -0.695) 2.311 4.730 ( 0.000 2.204 0.695) 2.311 4.797 ( 0.000 4.257 -1.033) 4.380 4.797 ( 0.000 4.257 1.033) 4.380 4.886 ( 0.000 1.088 -0.746) 1.319 4.886 ( 0.000 1.088 0.746) 1.319 4.952 ( 0.000 5.505 -0.314) 5.514 4.952 ( 0.000 5.505 0.314) 5.514 5.034 ( 0.000 10.863 -1.554) 10.974 5.034 ( 0.000 10.863 1.554) 10.974 5.124 ( 0.000 10.025 -0.543) 10.040 5.124 ( 0.000 10.025 0.543) 10.040 5.223 ( 0.000 -3.538 -0.031) 3.538 5.223 ( 0.000 -3.538 0.031) 3.538 5.318 ( 0.000 -1.553 -0.746) 1.723 5.318 ( 0.000 -1.553 0.746) 1.723 5.347 ( 0.000 0.097 -4.513) 4.514 5.347 ( 0.000 0.097 4.513) 4.514 5.682 ( 0.000 0.930 -0.102) 0.935 5.682 ( 0.000 0.930 0.102) 0.935 5.700 ( 0.000 0.112 -0.712) 0.720 5.700 ( 0.000 0.112 0.712) 0.720 6.519 ( 0.000 1.089 -0.834) 1.372 6.519 ( 0.000 1.089 0.834) 1.372 6.642 ( 0.000 -4.709 -1.055) 4.826 6.642 ( 0.000 -4.709 1.055) 4.826 7.936 ( 0.000 3.067 -0.227) 3.076 7.936 ( 0.000 3.067 0.227) 3.076 7.951 ( 0.000 2.358 -0.016) 2.358 7.951 ( 0.000 2.358 0.016) 2.358 8.223 ( 0.000 5.427 -2.152) 5.838 8.223 ( 0.000 5.427 2.152) 5.838 8.299 ( 0.000 3.329 -1.964) 3.865 8.299 ( 0.000 3.329 1.964) 3.865 8.850 ( 0.000 -7.199 -1.046) 7.275 8.850 ( 0.000 -7.199 1.046) 7.275 8.918 ( 0.000 -6.877 -0.649) 6.907 8.918 ( 0.000 -6.877 0.649) 6.907 8.945 ( 0.000 -2.696 -0.419) 2.729 8.945 ( 0.000 -2.696 0.419) 2.729 8.987 ( 0.000 -4.483 -0.872) 4.567 8.987 ( 0.000 -4.483 0.872) 4.567 10.100 ( 0.000 -0.841 -1.079) 1.368 10.100 ( 0.000 -0.841 1.079) 1.368 10.227 ( 0.000 -6.864 -0.612) 6.892 10.227 ( 0.000 -6.864 0.612) 6.892 17.579 ( 0.000 -5.844 -0.531) 5.868 17.579 ( 0.000 -5.844 0.531) 5.868 17.621 ( 0.000 -8.558 -0.799) 8.595 17.621 ( 0.000 -8.558 0.799) 8.595 19.592 ( 0.000 10.115 -2.597) 10.443 19.592 ( 0.000 10.115 2.597) 10.443 19.698 ( 0.000 11.203 -4.041) 11.910 19.698 ( 0.000 11.203 4.041) 11.910 19.758 ( 0.000 11.813 -3.962) 12.460 19.758 ( 0.000 11.813 3.962) 12.460 19.876 ( 0.000 10.574 -8.504) 13.570 19.876 ( 0.000 10.574 8.504) 13.570 20.548 ( 0.000 -3.761 -1.035) 3.901 20.548 ( 0.000 -3.761 1.035) 3.901 20.671 ( 0.000 -7.957 -2.629) 8.380 20.671 ( 0.000 -7.957 2.629) 8.380 20.895 ( 0.000 -3.875 -2.824) 4.795 20.895 ( 0.000 -3.875 2.824) 4.795 20.914 ( 0.000 -3.687 -1.659) 4.043 20.914 ( 0.000 -3.687 1.659) 4.043 ======================= Grid point 101 (38/40) ======================= q-point: ( 0.33 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.061 ( 0.379 7.623 -1.095) 7.711 1.061 ( 0.379 7.623 1.095) 7.711 1.166 ( -1.073 3.705 -1.379) 4.096 1.166 ( -1.073 3.705 1.379) 4.096 1.537 ( 0.988 4.005 -1.431) 4.366 1.537 ( 0.988 4.005 1.431) 4.366 1.624 ( -0.245 -0.403 -2.378) 2.424 1.624 ( -0.245 -0.403 2.378) 2.424 1.782 ( 5.205 -0.611 -2.569) 5.836 1.782 ( 5.205 -0.611 2.569) 5.836 1.882 ( -1.633 0.860 -4.153) 4.544 1.882 ( -1.633 0.860 4.153) 4.544 1.955 ( 0.561 -0.931 -2.857) 3.056 1.955 ( 0.561 -0.931 2.857) 3.056 2.008 ( -3.578 -3.530 -1.201) 5.168 2.008 ( -3.578 -3.530 1.201) 5.168 2.119 ( 0.461 -0.362 -1.755) 1.851 2.119 ( 0.461 -0.362 1.755) 1.851 2.196 ( -1.757 -0.249 -1.139) 2.109 2.196 ( -1.757 -0.249 1.139) 2.109 2.684 ( 0.054 1.691 -0.456) 1.752 2.684 ( 0.054 1.691 0.456) 1.752 2.778 ( -0.127 -0.909 -0.711) 1.161 2.778 ( -0.127 -0.909 0.711) 1.161 2.836 ( -0.487 -1.525 -0.381) 1.645 2.836 ( -0.487 -1.525 0.381) 1.645 2.876 ( -0.269 -4.430 -0.979) 4.544 2.876 ( -0.269 -4.430 0.979) 4.544 2.967 ( 1.699 8.714 -1.139) 8.951 2.967 ( 1.699 8.714 1.139) 8.951 3.033 ( -1.295 13.324 -0.291) 13.390 3.033 ( -1.295 13.324 0.291) 13.390 3.095 ( 0.714 8.290 -0.363) 8.329 3.095 ( 0.714 8.290 0.363) 8.329 3.130 ( -2.180 4.844 -0.946) 5.396 3.130 ( -2.180 4.844 0.946) 5.396 3.241 ( 0.767 2.097 -0.170) 2.240 3.241 ( 0.767 2.097 0.170) 2.240 3.293 ( 0.794 1.692 -0.961) 2.102 3.293 ( 0.794 1.692 0.961) 2.102 3.393 ( 0.659 1.621 -0.939) 1.986 3.393 ( 0.659 1.621 0.939) 1.986 3.456 ( -0.414 -3.889 -0.552) 3.950 3.456 ( -0.414 -3.889 0.552) 3.950 3.740 ( -0.306 0.654 -0.696) 1.003 3.740 ( -0.306 0.654 0.696) 1.003 3.818 ( 0.052 -0.232 -0.071) 0.248 3.818 ( 0.052 -0.232 0.071) 0.248 3.876 ( 4.484 3.928 -1.681) 6.194 3.876 ( 4.484 3.928 1.681) 6.194 4.013 ( -0.102 1.601 -2.272) 2.781 4.013 ( -0.102 1.601 2.272) 2.781 4.112 ( 2.027 -2.843 -1.546) 3.818 4.112 ( 2.027 -2.843 1.546) 3.818 4.197 ( -3.964 -3.287 -2.736) 5.831 4.197 ( -3.964 -3.287 2.736) 5.831 4.349 ( -0.399 -5.195 -3.385) 6.213 4.349 ( -0.399 -5.195 3.385) 6.213 4.368 ( -1.716 -3.775 -3.345) 5.328 4.368 ( -1.716 -3.775 3.345) 5.328 4.507 ( 0.048 0.939 -0.724) 1.186 4.507 ( 0.048 0.939 0.724) 1.186 4.554 ( -0.627 -0.699 -0.785) 1.224 4.554 ( -0.627 -0.699 0.785) 1.224 4.682 ( 0.178 4.654 -0.318) 4.669 4.682 ( 0.178 4.654 0.318) 4.669 4.731 ( -0.038 2.882 -0.111) 2.884 4.731 ( -0.038 2.882 0.111) 2.884 4.819 ( 1.858 3.206 -0.723) 3.775 4.819 ( 1.858 3.206 0.723) 3.775 4.856 ( -2.032 1.886 -1.421) 3.115 4.856 ( -2.032 1.886 1.421) 3.115 4.982 ( 1.867 5.326 -0.859) 5.709 4.982 ( 1.867 5.326 0.859) 5.709 5.029 ( -0.616 12.971 -0.958) 13.021 5.029 ( -0.616 12.971 0.958) 13.021 5.137 ( 0.978 7.952 -0.251) 8.016 5.137 ( 0.978 7.952 0.251) 8.016 5.220 ( -0.289 -2.679 -0.090) 2.696 5.220 ( -0.289 -2.679 0.090) 2.696 5.312 ( -0.413 -2.357 -0.260) 2.407 5.312 ( -0.413 -2.357 0.260) 2.407 5.344 ( -0.156 0.313 -2.262) 2.289 5.344 ( -0.156 0.313 2.262) 2.289 5.682 ( 0.006 0.925 -0.058) 0.927 5.682 ( 0.006 0.925 0.058) 0.927 5.700 ( 0.007 0.103 -0.358) 0.373 5.700 ( 0.007 0.103 0.358) 0.373 6.519 ( 0.033 1.246 -0.422) 1.316 6.519 ( 0.033 1.246 0.422) 1.316 6.642 ( -0.026 -4.896 -0.531) 4.924 6.642 ( -0.026 -4.896 0.531) 4.924 7.937 ( 0.094 3.062 -0.141) 3.066 7.937 ( 0.094 3.062 0.141) 3.066 7.950 ( -0.108 2.387 -0.069) 2.390 7.950 ( -0.108 2.387 0.069) 2.390 8.231 ( 0.647 4.914 -1.383) 5.146 8.231 ( 0.647 4.914 1.383) 5.146 8.289 ( -0.714 4.003 -1.290) 4.266 8.289 ( -0.714 4.003 1.290) 4.266 8.852 ( 0.155 -7.265 -0.557) 7.288 8.852 ( 0.155 -7.265 0.557) 7.288 8.917 ( -0.075 -7.634 -0.358) 7.642 8.917 ( -0.075 -7.634 0.358) 7.642 8.947 ( 0.180 -2.126 -0.253) 2.149 8.947 ( 0.180 -2.126 0.253) 2.149 8.985 ( -0.156 -4.403 -0.486) 4.432 8.985 ( -0.156 -4.403 0.486) 4.432 10.100 ( -0.020 -0.817 -0.538) 0.979 10.100 ( -0.020 -0.817 0.538) 0.979 10.228 ( 0.014 -6.871 -0.304) 6.878 10.228 ( 0.014 -6.871 0.304) 6.878 17.581 ( 0.149 -5.978 -0.305) 5.988 17.581 ( 0.149 -5.978 0.305) 5.988 17.618 ( -0.162 -8.439 -0.439) 8.452 17.618 ( -0.162 -8.439 0.439) 8.452 19.607 ( 1.143 10.665 -1.712) 10.862 19.607 ( 1.143 10.665 1.712) 10.862 19.697 ( -0.310 9.322 -3.638) 10.011 19.697 ( -0.310 9.322 3.638) 10.011 19.770 ( 1.594 12.705 -3.922) 13.392 19.770 ( 1.594 12.705 3.922) 13.392 19.842 ( -2.924 11.296 -5.572) 12.930 19.842 ( -2.924 11.296 5.572) 12.930 20.564 ( 1.103 -4.531 -1.000) 4.769 20.564 ( 1.103 -4.531 1.000) 4.769 20.663 ( -0.541 -7.493 -1.627) 7.686 20.663 ( -0.541 -7.493 1.627) 7.686 20.894 ( -0.037 -3.503 -1.444) 3.789 20.894 ( -0.037 -3.503 1.444) 3.789 20.914 ( -0.035 -3.998 -0.861) 4.090 20.914 ( -0.035 -3.998 0.861) 4.090 ======================= Grid point 105 (39/40) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.132 ( 0.000 -0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 -0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 -0.000 -0.000) 0.000 1.578 ( 0.000 0.000 -0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 -0.000) 0.000 1.886 ( 0.000 0.000 -0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 -0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 -0.000 -0.000) 0.000 2.740 ( 0.000 -0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 -0.000 -0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 -0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 -0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 -0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 -0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 -0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 -0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 -0.000 0.000) 0.000 4.133 ( 0.000 -0.000 0.000) 0.000 4.257 ( 0.000 -0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 -0.000) 0.000 4.572 ( 0.000 0.000 -0.000) 0.000 4.722 ( 0.000 -0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 -0.000 0.000) 0.000 4.856 ( 0.000 0.000 -0.000) 0.000 4.868 ( 0.000 -0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 -0.000 0.000) 0.000 5.050 ( 0.000 0.000 -0.000) 0.000 5.082 ( 0.000 -0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 -0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 -0.000) 0.000 5.340 ( 0.000 0.000 -0.000) 0.000 5.344 ( 0.000 -0.000 -0.000) 0.000 5.344 ( 0.000 -0.000 0.000) 0.000 5.694 ( 0.000 -0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 -0.000 -0.000) 0.000 5.697 ( 0.000 0.000 -0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.582 ( 0.000 -0.000 0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 -0.000 -0.000) 0.000 7.967 ( 0.000 0.000 -0.000) 0.000 7.968 ( 0.000 -0.000 0.000) 0.000 7.968 ( 0.000 0.000 0.000) 0.000 8.309 ( 0.000 -0.000 0.000) 0.000 8.309 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 -0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.782 ( 0.000 -0.000 0.000) 0.000 8.782 ( 0.000 0.000 0.000) 0.000 8.802 ( 0.000 -0.000 0.000) 0.000 8.802 ( 0.000 0.000 0.000) 0.000 8.936 ( 0.000 -0.000 0.000) 0.000 8.936 ( 0.000 0.000 0.000) 0.000 8.941 ( 0.000 -0.000 -0.000) 0.000 8.941 ( 0.000 0.000 -0.000) 0.000 10.120 ( 0.000 -0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.127 ( 0.000 -0.000 0.000) 0.000 10.127 ( 0.000 0.000 0.000) 0.000 17.524 ( 0.000 -0.000 0.000) 0.000 17.524 ( 0.000 0.000 0.000) 0.000 17.533 ( 0.000 -0.000 0.000) 0.000 17.533 ( 0.000 0.000 0.000) 0.000 19.698 ( 0.000 0.000 -0.000) 0.000 19.698 ( 0.000 0.000 -0.000) 0.000 19.811 ( 0.000 0.000 0.000) 0.000 19.811 ( 0.000 0.000 0.000) 0.000 19.892 ( 0.000 0.000 0.000) 0.000 19.892 ( 0.000 0.000 0.000) 0.000 20.000 ( 0.000 -0.000 -0.000) 0.000 20.000 ( 0.000 0.000 -0.000) 0.000 20.513 ( 0.000 0.000 0.000) 0.000 20.513 ( 0.000 0.000 0.000) 0.000 20.550 ( 0.000 -0.000 0.000) 0.000 20.550 ( 0.000 0.000 0.000) 0.000 20.856 ( 0.000 0.000 -0.000) 0.000 20.856 ( 0.000 0.000 0.000) 0.000 20.877 ( 0.000 0.000 0.000) 0.000 20.877 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 109 (40/40) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 1.153 ( 2.121 -0.000 0.000) 2.121 1.153 ( 2.121 0.000 0.000) 2.121 1.202 ( -2.898 0.000 0.000) 2.898 1.202 ( -2.898 0.000 0.000) 2.898 1.595 ( 1.433 -0.000 0.000) 1.433 1.595 ( 1.433 0.000 0.000) 1.433 1.601 ( 1.474 -0.000 0.000) 1.474 1.601 ( 1.474 0.000 -0.000) 1.474 1.790 ( 2.363 0.000 -0.000) 2.363 1.790 ( 2.363 -0.000 0.000) 2.363 1.851 ( -3.244 0.000 -0.000) 3.244 1.851 ( -3.244 0.000 0.000) 3.244 1.951 ( 1.696 -0.000 0.000) 1.696 1.951 ( 1.696 0.000 0.000) 1.696 1.984 ( -1.870 0.000 0.000) 1.870 1.984 ( -1.870 0.000 0.000) 1.870 2.118 ( 2.252 0.000 0.000) 2.252 2.118 ( 2.252 0.000 0.000) 2.252 2.177 ( -3.889 -0.000 0.000) 3.889 2.177 ( -3.889 0.000 0.000) 3.889 2.733 ( -0.328 0.000 -0.000) 0.328 2.733 ( -0.328 0.001 0.000) 0.328 2.733 ( -0.422 -0.001 -0.000) 0.422 2.733 ( -0.422 -0.000 0.000) 0.422 2.810 ( 0.422 0.000 0.000) 0.422 2.810 ( 0.422 0.000 0.000) 0.422 2.819 ( -0.406 0.000 0.000) 0.406 2.819 ( -0.406 0.000 0.000) 0.406 3.011 ( 4.052 0.000 -0.000) 4.052 3.011 ( 4.052 0.000 0.000) 4.052 3.102 ( -5.147 0.000 0.000) 5.147 3.102 ( -5.147 0.000 0.000) 5.147 3.238 ( 0.454 0.000 -0.000) 0.454 3.238 ( 0.454 0.000 0.000) 0.454 3.241 ( 0.131 0.000 -0.000) 0.131 3.241 ( 0.131 -0.000 0.000) 0.131 3.319 ( 1.118 -0.000 0.000) 1.118 3.319 ( 1.118 0.000 0.000) 1.118 3.349 ( -1.667 0.000 -0.000) 1.667 3.349 ( -1.667 0.000 0.000) 1.667 3.414 ( 1.327 0.000 0.000) 1.327 3.414 ( 1.327 0.000 0.000) 1.327 3.442 ( -1.437 -0.000 0.000) 1.437 3.442 ( -1.437 0.000 0.000) 1.437 3.687 ( 3.588 -0.000 0.000) 3.588 3.687 ( 3.588 0.000 0.000) 3.588 3.718 ( -0.157 -0.000 0.000) 0.157 3.718 ( -0.157 0.000 0.000) 0.157 4.024 ( 2.020 -0.000 0.000) 2.020 4.024 ( 2.020 0.000 -0.000) 2.020 4.029 ( 2.994 -0.000 0.000) 2.994 4.029 ( 2.994 0.000 0.000) 2.994 4.100 ( -0.858 0.000 -0.000) 0.858 4.100 ( -0.858 0.000 0.000) 0.858 4.122 ( -1.467 -0.000 0.000) 1.467 4.122 ( -1.467 -0.000 0.000) 1.467 4.264 ( 1.518 -0.000 0.000) 1.518 4.264 ( 1.518 0.000 0.000) 1.518 4.332 ( -4.838 0.000 0.000) 4.838 4.332 ( -4.838 0.000 0.000) 4.838 4.525 ( -0.167 0.000 -0.000) 0.167 4.525 ( -0.167 0.000 0.000) 0.167 4.539 ( -1.945 -0.000 -0.000) 1.945 4.539 ( -1.945 -0.000 0.000) 1.945 4.732 ( 0.807 -0.000 0.000) 0.807 4.732 ( 0.807 0.000 0.000) 0.807 4.746 ( -0.625 0.000 0.000) 0.625 4.746 ( -0.625 0.000 0.000) 0.625 4.863 ( 0.739 -0.000 -0.000) 0.739 4.863 ( 0.739 0.000 0.000) 0.739 4.873 ( -0.025 -0.000 0.000) 0.025 4.873 ( -0.025 0.000 0.000) 0.025 5.069 ( 1.648 -0.000 0.000) 1.648 5.069 ( 1.648 0.000 -0.000) 1.648 5.089 ( -0.039 -0.000 -0.000) 0.039 5.089 ( -0.039 0.000 0.000) 0.039 5.188 ( 1.491 0.000 -0.000) 1.491 5.188 ( 1.491 0.000 0.000) 1.491 5.226 ( -1.912 -0.000 0.000) 1.912 5.226 ( -1.912 0.000 0.000) 1.912 5.340 ( -0.019 0.000 -0.000) 0.019 5.340 ( -0.019 0.000 -0.000) 0.019 5.341 ( -0.198 -0.000 0.000) 0.198 5.341 ( -0.198 -0.000 0.000) 0.198 5.695 ( 0.056 -0.000 0.000) 0.056 5.695 ( 0.056 0.000 0.000) 0.056 5.696 ( -0.057 -0.000 -0.000) 0.057 5.696 ( -0.057 0.000 -0.000) 0.057 6.553 ( 0.934 -0.000 0.000) 0.934 6.553 ( 0.934 0.000 0.000) 0.934 6.572 ( -0.943 -0.000 0.000) 0.943 6.572 ( -0.943 0.000 0.000) 0.943 7.967 ( 0.024 -0.000 -0.000) 0.024 7.967 ( 0.024 0.000 -0.000) 0.024 7.968 ( -0.022 -0.000 0.000) 0.022 7.968 ( -0.022 0.000 0.000) 0.022 8.314 ( 0.488 -0.000 0.000) 0.488 8.314 ( 0.488 0.000 0.000) 0.488 8.324 ( -0.449 -0.000 0.000) 0.449 8.324 ( -0.449 0.000 0.000) 0.449 8.787 ( 0.485 -0.000 0.000) 0.485 8.787 ( 0.485 0.000 0.000) 0.485 8.797 ( -0.498 -0.000 0.000) 0.498 8.797 ( -0.498 0.000 0.000) 0.498 8.938 ( 0.122 -0.000 0.000) 0.122 8.938 ( 0.122 0.000 0.000) 0.122 8.940 ( -0.119 -0.000 -0.000) 0.119 8.940 ( -0.119 0.000 -0.000) 0.119 10.122 ( 0.195 -0.000 0.000) 0.195 10.122 ( 0.195 0.000 0.000) 0.195 10.126 ( -0.189 -0.000 0.000) 0.189 10.126 ( -0.189 0.000 0.000) 0.189 17.526 ( 0.213 -0.000 0.000) 0.213 17.526 ( 0.213 0.000 0.000) 0.213 17.531 ( -0.235 -0.000 0.000) 0.235 17.531 ( -0.235 0.000 0.000) 0.235 19.725 ( 2.727 0.000 -0.000) 2.727 19.725 ( 2.727 0.000 -0.000) 2.727 19.781 ( -2.901 0.000 0.000) 2.901 19.781 ( -2.901 0.000 0.000) 2.901 19.918 ( 2.636 0.000 0.000) 2.636 19.918 ( 2.636 0.000 0.000) 2.636 19.972 ( -2.723 0.000 -0.000) 2.723 19.972 ( -2.723 0.000 -0.000) 2.723 20.525 ( 1.057 -0.000 -0.000) 1.057 20.525 ( 1.057 0.000 0.000) 1.057 20.543 ( -0.791 -0.000 0.000) 0.791 20.543 ( -0.791 0.000 0.000) 0.791 20.861 ( 0.530 0.000 -0.000) 0.530 20.861 ( 0.530 0.000 0.000) 0.530 20.872 ( -0.519 -0.000 0.000) 0.519 20.872 ( -0.519 0.000 0.000) 0.519 =================== 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 3/19008 10.0 121.938 180.891 107.345 0.000 0.000 0.000 3/19008 20.0 31.793 61.897 24.834 0.000 0.000 -0.000 3/19008 30.0 13.130 24.436 9.260 0.000 0.000 -0.000 3/19008 40.0 7.112 12.730 4.700 0.000 0.000 -0.000 3/19008 50.0 4.592 8.094 2.950 0.000 0.000 -0.000 3/19008 60.0 3.317 5.829 2.113 0.000 0.000 -0.000 3/19008 70.0 2.579 4.540 1.643 0.000 0.000 -0.000 3/19008 80.0 2.107 3.723 1.347 0.000 0.000 -0.000 3/19008 90.0 1.782 3.165 1.146 0.000 0.000 -0.000 3/19008 100.0 1.546 2.761 1.000 0.000 0.000 -0.000 3/19008 110.0 1.368 2.457 0.890 0.000 0.000 -0.000 3/19008 120.0 1.228 2.220 0.804 0.000 0.000 -0.000 3/19008 130.0 1.116 2.032 0.736 0.000 0.000 -0.000 3/19008 140.0 1.025 1.879 0.680 0.000 0.000 -0.000 3/19008 150.0 0.949 1.753 0.634 0.000 0.000 -0.000 3/19008 160.0 0.884 1.646 0.594 0.000 0.000 -0.000 3/19008 170.0 0.829 1.556 0.561 0.000 0.000 -0.000 3/19008 180.0 0.781 1.477 0.532 0.000 0.000 -0.000 3/19008 190.0 0.739 1.409 0.507 0.000 0.000 -0.000 3/19008 200.0 0.702 1.348 0.484 0.000 0.000 -0.000 3/19008 210.0 0.669 1.294 0.464 0.000 0.000 -0.000 3/19008 220.0 0.639 1.245 0.446 0.000 0.000 -0.000 3/19008 230.0 0.612 1.201 0.430 0.000 0.000 -0.000 3/19008 240.0 0.587 1.161 0.414 0.000 0.000 -0.000 3/19008 250.0 0.565 1.123 0.401 0.000 0.000 -0.000 3/19008 260.0 0.544 1.089 0.388 0.000 0.000 -0.000 3/19008 270.0 0.525 1.057 0.376 0.000 0.000 -0.000 3/19008 280.0 0.508 1.026 0.365 0.000 0.000 -0.000 3/19008 290.0 0.491 0.998 0.354 0.000 0.000 -0.000 3/19008 300.0 0.476 0.972 0.345 0.000 0.000 -0.000 3/19008 310.0 0.462 0.947 0.335 0.000 0.000 -0.000 3/19008 320.0 0.448 0.923 0.327 0.000 0.000 -0.000 3/19008 330.0 0.435 0.900 0.318 0.000 0.000 -0.000 3/19008 340.0 0.424 0.879 0.310 0.000 0.000 -0.000 3/19008 350.0 0.412 0.858 0.303 0.000 0.000 -0.000 3/19008 360.0 0.402 0.839 0.296 0.000 0.000 -0.000 3/19008 370.0 0.391 0.820 0.289 0.000 0.000 -0.000 3/19008 380.0 0.382 0.802 0.283 0.000 0.000 -0.000 3/19008 390.0 0.373 0.785 0.276 0.000 0.000 -0.000 3/19008 400.0 0.364 0.769 0.271 0.000 0.000 -0.000 3/19008 410.0 0.356 0.753 0.265 0.000 0.000 -0.000 3/19008 420.0 0.348 0.738 0.259 0.000 0.000 -0.000 3/19008 430.0 0.340 0.723 0.254 0.000 0.000 -0.000 3/19008 440.0 0.333 0.709 0.249 0.000 0.000 -0.000 3/19008 450.0 0.326 0.696 0.244 0.000 0.000 -0.000 3/19008 460.0 0.319 0.683 0.240 0.000 0.000 -0.000 3/19008 470.0 0.313 0.670 0.235 0.000 0.000 -0.000 3/19008 480.0 0.307 0.658 0.231 0.000 0.000 -0.000 3/19008 490.0 0.301 0.647 0.227 0.000 0.000 -0.000 3/19008 500.0 0.295 0.635 0.223 0.000 0.000 -0.000 3/19008 510.0 0.290 0.624 0.219 0.000 0.000 -0.000 3/19008 520.0 0.284 0.614 0.215 0.000 0.000 -0.000 3/19008 530.0 0.279 0.604 0.211 0.000 0.000 -0.000 3/19008 540.0 0.274 0.594 0.208 0.000 0.000 -0.000 3/19008 550.0 0.269 0.584 0.204 0.000 0.000 -0.000 3/19008 560.0 0.265 0.575 0.201 0.000 0.000 -0.000 3/19008 570.0 0.260 0.566 0.198 0.000 0.000 -0.000 3/19008 580.0 0.256 0.557 0.195 0.000 0.000 -0.000 3/19008 590.0 0.252 0.548 0.192 0.000 0.000 -0.000 3/19008 600.0 0.248 0.540 0.189 0.000 0.000 -0.000 3/19008 610.0 0.244 0.532 0.186 0.000 0.000 -0.000 3/19008 620.0 0.240 0.524 0.183 0.000 0.000 -0.000 3/19008 630.0 0.237 0.517 0.181 0.000 0.000 -0.000 3/19008 640.0 0.233 0.509 0.178 0.000 0.000 -0.000 3/19008 650.0 0.230 0.502 0.175 0.000 0.000 -0.000 3/19008 660.0 0.226 0.495 0.173 0.000 0.000 -0.000 3/19008 670.0 0.223 0.489 0.171 0.000 0.000 -0.000 3/19008 680.0 0.220 0.482 0.168 0.000 0.000 -0.000 3/19008 690.0 0.217 0.475 0.166 0.000 0.000 -0.000 3/19008 700.0 0.214 0.469 0.164 0.000 0.000 -0.000 3/19008 710.0 0.211 0.463 0.162 0.000 0.000 -0.000 3/19008 720.0 0.208 0.457 0.159 0.000 0.000 -0.000 3/19008 730.0 0.205 0.451 0.157 0.000 0.000 -0.000 3/19008 740.0 0.203 0.446 0.155 0.000 0.000 -0.000 3/19008 750.0 0.200 0.440 0.153 0.000 0.000 -0.000 3/19008 760.0 0.197 0.435 0.152 0.000 0.000 -0.000 3/19008 770.0 0.195 0.429 0.150 0.000 0.000 -0.000 3/19008 780.0 0.192 0.424 0.148 0.000 0.000 -0.000 3/19008 790.0 0.190 0.419 0.146 0.000 0.000 -0.000 3/19008 800.0 0.188 0.414 0.144 0.000 0.000 -0.000 3/19008 810.0 0.186 0.409 0.143 0.000 0.000 -0.000 3/19008 820.0 0.183 0.405 0.141 0.000 0.000 -0.000 3/19008 830.0 0.181 0.400 0.139 0.000 0.000 -0.000 3/19008 840.0 0.179 0.396 0.138 0.000 0.000 -0.000 3/19008 850.0 0.177 0.391 0.136 0.000 0.000 -0.000 3/19008 860.0 0.175 0.387 0.135 0.000 0.000 -0.000 3/19008 870.0 0.173 0.383 0.133 0.000 0.000 -0.000 3/19008 880.0 0.171 0.379 0.132 0.000 0.000 -0.000 3/19008 890.0 0.169 0.375 0.130 0.000 0.000 -0.000 3/19008 900.0 0.167 0.371 0.129 0.000 0.000 -0.000 3/19008 910.0 0.166 0.367 0.128 0.000 0.000 -0.000 3/19008 920.0 0.164 0.363 0.126 0.000 0.000 -0.000 3/19008 930.0 0.162 0.359 0.125 0.000 0.000 -0.000 3/19008 940.0 0.160 0.356 0.124 0.000 0.000 -0.000 3/19008 950.0 0.159 0.352 0.123 0.000 0.000 -0.000 3/19008 960.0 0.157 0.349 0.121 0.000 0.000 -0.000 3/19008 970.0 0.156 0.345 0.120 0.000 0.000 -0.000 3/19008 980.0 0.154 0.342 0.119 0.000 0.000 -0.000 3/19008 990.0 0.152 0.338 0.118 0.000 0.000 -0.000 3/19008 1000.0 0.151 0.335 0.117 0.000 0.000 -0.000 3/19008 Thermal conductivity related properties were written into "kappa-m386.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------\[time 2026-01-09 00:16:17\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\|