----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:08:04]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.598298870000002 -2.895671590000001 0.000000000000000 b 6.598298870000002 2.895671590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.385992380000001 Atomic positions (fractional): *1 Ba 0.79066643617823 0.91851674588076 0.75000000000000 137.327 *2 Ba 0.35374326055729 0.35374326055729 0.50000000000000 137.327 3 Ba 0.20933356382177 0.08148325411924 0.25000000000000 137.327 4 Ba 0.08148325411924 0.20933356382177 0.75000000000000 137.327 5 Ba 0.91851674588076 0.79066643617823 0.25000000000000 137.327 6 Ba 0.64625673944271 0.64625673944271 0.00000000000000 137.327 7 Ba 0.64625673944271 0.64625673944271 0.50000000000000 137.327 8 Ba 0.35374326055729 0.35374326055729 0.00000000000000 137.327 *9 Ag 0.59314299701501 0.40685700298499 0.25000000000000 107.868 10 Ag 0.40685700298499 0.59314299701501 0.75000000000000 107.868 *11 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 *13 O 0.75370091797284 0.56384521410128 0.25000000000000 15.999 *14 O 0.84587038776090 0.84587038776090 0.50000000000000 15.999 15 O 0.43615478589872 0.24629908202715 0.25000000000000 15.999 *16 O 0.26919838934769 0.73080161065231 0.38983282460700 15.999 17 O 0.84587038776090 0.84587038776090 0.00000000000000 15.999 18 O 0.15412961223910 0.15412961223910 0.00000000000000 15.999 19 O 0.56384521410128 0.75370091797284 0.75000000000000 15.999 20 O 0.24629908202716 0.43615478589872 0.75000000000000 15.999 21 O 0.26919838934769 0.73080161065231 0.11016717539300 15.999 22 O 0.15412961223910 0.15412961223910 0.50000000000000 15.999 23 O 0.73080161065231 0.26919838934769 0.61016717539300 15.999 24 O 0.73080161065231 0.26919838934769 0.88983282460700 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.196597740000003 0.000000000000000 0.000000000000000 b 0.000000000000000 5.791343180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.385992380000001 Atomic positions (fractional): *1 Ba 0.35459159102950 0.56392515485126 0.75000000000000 137.327 > 1 *2 Ba 0.35374326055729 0.00000000000000 0.50000000000000 137.327 > 2 3 Ba 0.14540840897050 0.93607484514874 0.25000000000000 137.327 > 3 4 Ba 0.14540840897050 0.06392515485126 0.75000000000000 137.327 > 4 5 Ba 0.35459159102950 0.43607484514874 0.25000000000000 137.327 > 5 6 Ba 0.14625673944271 0.50000000000000 0.00000000000000 137.327 > 6 7 Ba 0.14625673944271 0.50000000000000 0.50000000000000 137.327 > 7 8 Ba 0.35374326055729 0.00000000000000 0.00000000000000 137.327 > 8 9 Ba 0.85459159102950 0.06392515485126 0.75000000000000 137.327 > 1 10 Ba 0.85374326055729 0.50000000000000 0.50000000000000 137.327 > 2 11 Ba 0.64540840897050 0.43607484514874 0.25000000000000 137.327 > 3 12 Ba 0.64540840897050 0.56392515485126 0.75000000000000 137.327 > 4 13 Ba 0.85459159102950 0.93607484514874 0.25000000000000 137.327 > 5 14 Ba 0.64625673944271 0.00000000000000 0.00000000000000 137.327 > 6 15 Ba 0.64625673944271 0.00000000000000 0.50000000000000 137.327 > 7 16 Ba 0.85374326055729 0.50000000000000 0.00000000000000 137.327 > 8 *17 Ag 0.00000000000000 0.40685700298499 0.25000000000000 107.868 > 9 18 Ag 0.00000000000000 0.59314299701501 0.75000000000000 107.868 > 10 19 Ag 0.50000000000000 0.90685700298499 0.25000000000000 107.868 > 9 20 Ag 0.50000000000000 0.09314299701501 0.75000000000000 107.868 > 10 *21 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 11 22 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 12 23 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 11 24 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 12 *25 O 0.15877306603706 0.40507214806422 0.25000000000000 15.999 > 13 *26 O 0.34587038776090 0.50000000000000 0.50000000000000 15.999 > 14 27 O 0.34122693396294 0.90507214806422 0.25000000000000 15.999 > 15 *28 O 0.00000000000000 0.73080161065231 0.38983282460700 15.999 > 16 29 O 0.34587038776090 0.50000000000000 0.00000000000000 15.999 > 17 30 O 0.15412961223910 0.00000000000000 0.00000000000000 15.999 > 18 31 O 0.15877306603706 0.59492785193578 0.75000000000000 15.999 > 19 32 O 0.34122693396294 0.09492785193578 0.75000000000000 15.999 > 20 33 O 0.00000000000000 0.73080161065231 0.11016717539300 15.999 > 21 34 O 0.15412961223910 0.00000000000000 0.50000000000000 15.999 > 22 35 O 0.00000000000000 0.26919838934769 0.61016717539300 15.999 > 23 36 O 0.00000000000000 0.26919838934769 0.88983282460700 15.999 > 24 37 O 0.65877306603706 0.90507214806422 0.25000000000000 15.999 > 13 38 O 0.84587038776090 0.00000000000000 0.50000000000000 15.999 > 14 39 O 0.84122693396294 0.40507214806422 0.25000000000000 15.999 > 15 40 O 0.50000000000000 0.23080161065231 0.38983282460700 15.999 > 16 41 O 0.84587038776090 0.00000000000000 0.00000000000000 15.999 > 17 42 O 0.65412961223910 0.50000000000000 0.00000000000000 15.999 > 18 43 O 0.65877306603706 0.09492785193578 0.75000000000000 15.999 > 19 44 O 0.84122693396294 0.59492785193578 0.75000000000000 15.999 > 20 45 O 0.50000000000000 0.23080161065231 0.11016717539300 15.999 > 21 46 O 0.65412961223910 0.50000000000000 0.50000000000000 15.999 > 22 47 O 0.50000000000000 0.76919838934769 0.61016717539300 15.999 > 23 48 O 0.50000000000000 0.76919838934769 0.88983282460700 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.196597740000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.582686360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.385992380000001 Atomic positions (fractional): *1 Ba 0.35459159102950 0.28196257742563 0.75000000000000 137.327 > 1 2 Ba 0.35459159102950 0.78196257742563 0.75000000000000 137.327 > 1 *3 Ba 0.35374326055729 0.00000000000000 0.50000000000000 137.327 > 2 4 Ba 0.35374326055729 0.50000000000000 0.50000000000000 137.327 > 2 5 Ba 0.14540840897050 0.46803742257437 0.25000000000000 137.327 > 3 6 Ba 0.14540840897050 0.96803742257437 0.25000000000000 137.327 > 3 7 Ba 0.14540840897050 0.03196257742563 0.75000000000000 137.327 > 4 8 Ba 0.14540840897050 0.53196257742563 0.75000000000000 137.327 > 4 9 Ba 0.35459159102950 0.21803742257437 0.25000000000000 137.327 > 5 10 Ba 0.35459159102950 0.71803742257437 0.25000000000000 137.327 > 5 11 Ba 0.14625673944271 0.25000000000000 0.00000000000000 137.327 > 6 12 Ba 0.14625673944271 0.75000000000000 0.00000000000000 137.327 > 6 13 Ba 0.14625673944271 0.25000000000000 0.50000000000000 137.327 > 7 14 Ba 0.14625673944271 0.75000000000000 0.50000000000000 137.327 > 7 15 Ba 0.35374326055729 0.00000000000000 0.00000000000000 137.327 > 8 16 Ba 0.35374326055729 0.50000000000000 0.00000000000000 137.327 > 8 17 Ba 0.85459159102950 0.03196257742563 0.75000000000000 137.327 > 1 18 Ba 0.85459159102950 0.53196257742563 0.75000000000000 137.327 > 1 19 Ba 0.85374326055729 0.25000000000000 0.50000000000000 137.327 > 2 20 Ba 0.85374326055729 0.75000000000000 0.50000000000000 137.327 > 2 21 Ba 0.64540840897050 0.21803742257437 0.25000000000000 137.327 > 3 22 Ba 0.64540840897050 0.71803742257437 0.25000000000000 137.327 > 3 23 Ba 0.64540840897050 0.28196257742563 0.75000000000000 137.327 > 4 24 Ba 0.64540840897050 0.78196257742563 0.75000000000000 137.327 > 4 25 Ba 0.85459159102950 0.46803742257437 0.25000000000000 137.327 > 5 26 Ba 0.85459159102950 0.96803742257437 0.25000000000000 137.327 > 5 27 Ba 0.64625673944271 0.00000000000000 0.00000000000000 137.327 > 6 28 Ba 0.64625673944271 0.50000000000000 0.00000000000000 137.327 > 6 29 Ba 0.64625673944271 0.00000000000000 0.50000000000000 137.327 > 7 30 Ba 0.64625673944271 0.50000000000000 0.50000000000000 137.327 > 7 31 Ba 0.85374326055729 0.25000000000000 0.00000000000000 137.327 > 8 32 Ba 0.85374326055729 0.75000000000000 0.00000000000000 137.327 > 8 *33 Ag 0.00000000000000 0.20342850149249 0.25000000000000 107.868 > 9 34 Ag 0.00000000000000 0.70342850149249 0.25000000000000 107.868 > 9 35 Ag 0.00000000000000 0.29657149850751 0.75000000000000 107.868 > 10 36 Ag 0.00000000000000 0.79657149850751 0.75000000000000 107.868 > 10 37 Ag 0.50000000000000 0.45342850149249 0.25000000000000 107.868 > 9 38 Ag 0.50000000000000 0.95342850149249 0.25000000000000 107.868 > 9 39 Ag 0.50000000000000 0.04657149850751 0.75000000000000 107.868 > 10 40 Ag 0.50000000000000 0.54657149850751 0.75000000000000 107.868 > 10 *41 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 11 42 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 11 43 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 12 44 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 12 45 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 11 46 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 11 47 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 12 48 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 12 *49 O 0.15877306603706 0.20253607403211 0.25000000000000 15.999 > 13 50 O 0.15877306603706 0.70253607403211 0.25000000000000 15.999 > 13 *51 O 0.34587038776090 0.25000000000000 0.50000000000000 15.999 > 14 52 O 0.34587038776090 0.75000000000000 0.50000000000000 15.999 > 14 53 O 0.34122693396294 0.45253607403211 0.25000000000000 15.999 > 15 54 O 0.34122693396294 0.95253607403211 0.25000000000000 15.999 > 15 *55 O 0.00000000000000 0.36540080532615 0.38983282460700 15.999 > 16 56 O 0.00000000000000 0.86540080532615 0.38983282460700 15.999 > 16 57 O 0.34587038776090 0.25000000000000 0.00000000000000 15.999 > 17 58 O 0.34587038776090 0.75000000000000 0.00000000000000 15.999 > 17 59 O 0.15412961223910 0.00000000000000 0.00000000000000 15.999 > 18 60 O 0.15412961223910 0.50000000000000 0.00000000000000 15.999 > 18 61 O 0.15877306603706 0.29746392596789 0.75000000000000 15.999 > 19 62 O 0.15877306603706 0.79746392596789 0.75000000000000 15.999 > 19 63 O 0.34122693396294 0.04746392596789 0.75000000000000 15.999 > 20 64 O 0.34122693396294 0.54746392596789 0.75000000000000 15.999 > 20 65 O 0.00000000000000 0.36540080532615 0.11016717539300 15.999 > 21 66 O 0.00000000000000 0.86540080532615 0.11016717539300 15.999 > 21 67 O 0.15412961223910 0.00000000000000 0.50000000000000 15.999 > 22 68 O 0.15412961223910 0.50000000000000 0.50000000000000 15.999 > 22 69 O 0.00000000000000 0.13459919467385 0.61016717539300 15.999 > 23 70 O 0.00000000000000 0.63459919467385 0.61016717539300 15.999 > 23 71 O 0.00000000000000 0.13459919467385 0.88983282460700 15.999 > 24 72 O 0.00000000000000 0.63459919467385 0.88983282460700 15.999 > 24 73 O 0.65877306603706 0.45253607403211 0.25000000000000 15.999 > 13 74 O 0.65877306603706 0.95253607403211 0.25000000000000 15.999 > 13 75 O 0.84587038776090 0.00000000000000 0.50000000000000 15.999 > 14 76 O 0.84587038776090 0.50000000000000 0.50000000000000 15.999 > 14 77 O 0.84122693396294 0.20253607403211 0.25000000000000 15.999 > 15 78 O 0.84122693396294 0.70253607403211 0.25000000000000 15.999 > 15 79 O 0.50000000000000 0.11540080532615 0.38983282460700 15.999 > 16 80 O 0.50000000000000 0.61540080532615 0.38983282460700 15.999 > 16 81 O 0.84587038776090 0.00000000000000 0.00000000000000 15.999 > 17 82 O 0.84587038776090 0.50000000000000 0.00000000000000 15.999 > 17 83 O 0.65412961223910 0.25000000000000 0.00000000000000 15.999 > 18 84 O 0.65412961223910 0.75000000000000 0.00000000000000 15.999 > 18 85 O 0.65877306603706 0.04746392596789 0.75000000000000 15.999 > 19 86 O 0.65877306603706 0.54746392596789 0.75000000000000 15.999 > 19 87 O 0.84122693396294 0.29746392596789 0.75000000000000 15.999 > 20 88 O 0.84122693396294 0.79746392596789 0.75000000000000 15.999 > 20 89 O 0.50000000000000 0.11540080532615 0.11016717539300 15.999 > 21 90 O 0.50000000000000 0.61540080532615 0.11016717539300 15.999 > 21 91 O 0.65412961223910 0.25000000000000 0.50000000000000 15.999 > 22 92 O 0.65412961223910 0.75000000000000 0.50000000000000 15.999 > 22 93 O 0.50000000000000 0.38459919467385 0.61016717539300 15.999 > 23 94 O 0.50000000000000 0.88459919467385 0.61016717539300 15.999 > 23 95 O 0.50000000000000 0.38459919467385 0.88983282460700 15.999 > 24 96 O 0.50000000000000 0.88459919467385 0.88983282460700 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6293540 0.0000000 0.0000000 0.0000000 5.7518952 0.0000000 0.0000000 0.0000000 5.4612988 -------------------------- Born effective charges -------------------------- 1 Ba 2.8817654 0.1332917 0.0000000 -0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 2 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 -0.5601943 0.0000000 0.0849297 2.6857891 3 Ba 2.8817654 0.1332917 0.0000000 -0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 4 Ba 2.8817654 -0.1332917 0.0000000 0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 5 Ba 2.8817654 -0.1332917 0.0000000 0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 6 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 0.5601943 0.0000000 -0.0849297 2.6857891 7 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 -0.5601943 0.0000000 0.0849297 2.6857891 8 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 0.5601943 0.0000000 -0.0849297 2.6857891 9 Ag 1.3608525 0.0000000 0.0000000 0.0000000 0.2979911 0.0000000 0.0000000 0.0000000 0.1678554 10 Ag 1.3608525 0.0000000 0.0000000 0.0000000 0.2979911 0.0000000 0.0000000 0.0000000 0.1678554 11 Au 2.0601100 0.0000000 0.0000000 0.0000000 1.2762514 -1.2890908 0.0000000 -1.3882083 0.8214241 12 Au 2.0601100 0.0000000 0.0000000 0.0000000 1.2762514 1.2890908 0.0000000 1.3882083 0.8214241 13 O -2.9282761 -0.1780195 0.0000000 0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 14 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 0.2100758 0.0000000 0.0604597 -1.6299377 15 O -2.9282761 0.1780195 0.0000000 -0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 16 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 -0.2410722 0.0000000 -0.7398906 -2.2048913 17 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 -0.2100758 0.0000000 -0.0604597 -1.6299377 18 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 -0.2100758 0.0000000 -0.0604597 -1.6299377 19 O -2.9282761 0.1780195 0.0000000 -0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 20 O -2.9282761 -0.1780195 0.0000000 0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 21 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 0.2410722 0.0000000 0.7398906 -2.2048913 22 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 0.2100758 0.0000000 0.0604597 -1.6299377 23 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 -0.2410722 0.0000000 -0.7398906 -2.2048913 24 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 0.2410722 0.0000000 0.7398906 -2.2048913 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 12384/12384 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1463 Number of blocks in projector: 1463 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: 294 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 235 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 235 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 235 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1463, 1430), data: False |-- (184, 184), data: True |-- (235, 228), data: True |-- (235, 228), data: True |-- (235, 228), data: True |-- (280, 276), data: True |-- (294, 286), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.633 Solver_block: 200 / 400 - Time: 1.617 Solver_block: 300 / 400 - Time: 1.616 Solver_block: 400 / 400 - Time: 1.617 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.515 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 12384/12384 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1463 Number of blocks in projector: 1463 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: 294 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 235 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 235 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 235 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1463, 1430), data: False |-- (184, 184), data: True |-- (235, 228), data: True |-- (235, 228), data: True |-- (235, 228), data: True |-- (280, 276), data: True |-- (294, 286), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:08:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:08:25]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.598298870000002 -2.895671590000001 0.000000000000000 b 6.598298870000002 2.895671590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.385992380000001 Atomic positions (fractional): 1 Ba 0.79066643617823 0.91851674588076 0.75000000000000 137.327 2 Ba 0.35374326055729 0.35374326055729 0.50000000000000 137.327 3 Ba 0.20933356382177 0.08148325411924 0.25000000000000 137.327 4 Ba 0.08148325411924 0.20933356382177 0.75000000000000 137.327 5 Ba 0.91851674588076 0.79066643617823 0.25000000000000 137.327 6 Ba 0.64625673944271 0.64625673944271 0.00000000000000 137.327 7 Ba 0.64625673944271 0.64625673944271 0.50000000000000 137.327 8 Ba 0.35374326055729 0.35374326055729 0.00000000000000 137.327 9 Ag 0.59314299701501 0.40685700298499 0.25000000000000 107.868 10 Ag 0.40685700298499 0.59314299701501 0.75000000000000 107.868 11 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 13 O 0.75370091797284 0.56384521410128 0.25000000000000 15.999 14 O 0.84587038776090 0.84587038776090 0.50000000000000 15.999 15 O 0.43615478589872 0.24629908202715 0.25000000000000 15.999 16 O 0.26919838934769 0.73080161065231 0.38983282460700 15.999 17 O 0.84587038776090 0.84587038776090 0.00000000000000 15.999 18 O 0.15412961223910 0.15412961223910 0.00000000000000 15.999 19 O 0.56384521410128 0.75370091797284 0.75000000000000 15.999 20 O 0.24629908202716 0.43615478589872 0.75000000000000 15.999 21 O 0.26919838934769 0.73080161065231 0.11016717539300 15.999 22 O 0.15412961223910 0.15412961223910 0.50000000000000 15.999 23 O 0.73080161065231 0.26919838934769 0.61016717539300 15.999 24 O 0.73080161065231 0.26919838934769 0.88983282460700 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.196597740000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.582686360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.385992380000001 Atomic positions (fractional): 1 Ba 0.35459159102950 0.28196257742563 0.75000000000000 137.327 > 1 2 Ba 0.35459159102950 0.78196257742563 0.75000000000000 137.327 > 1 3 Ba 0.35374326055729 0.00000000000000 0.50000000000000 137.327 > 3 4 Ba 0.35374326055729 0.50000000000000 0.50000000000000 137.327 > 3 5 Ba 0.14540840897050 0.46803742257437 0.25000000000000 137.327 > 5 6 Ba 0.14540840897050 0.96803742257437 0.25000000000000 137.327 > 5 7 Ba 0.14540840897050 0.03196257742563 0.75000000000000 137.327 > 7 8 Ba 0.14540840897050 0.53196257742563 0.75000000000000 137.327 > 7 9 Ba 0.35459159102950 0.21803742257437 0.25000000000000 137.327 > 9 10 Ba 0.35459159102950 0.71803742257437 0.25000000000000 137.327 > 9 11 Ba 0.14625673944271 0.25000000000000 0.00000000000000 137.327 > 11 12 Ba 0.14625673944271 0.75000000000000 0.00000000000000 137.327 > 11 13 Ba 0.14625673944271 0.25000000000000 0.50000000000000 137.327 > 13 14 Ba 0.14625673944271 0.75000000000000 0.50000000000000 137.327 > 13 15 Ba 0.35374326055729 0.00000000000000 0.00000000000000 137.327 > 15 16 Ba 0.35374326055729 0.50000000000000 0.00000000000000 137.327 > 15 17 Ba 0.85459159102950 0.03196257742563 0.75000000000000 137.327 > 1 18 Ba 0.85459159102950 0.53196257742563 0.75000000000000 137.327 > 1 19 Ba 0.85374326055729 0.25000000000000 0.50000000000000 137.327 > 3 20 Ba 0.85374326055729 0.75000000000000 0.50000000000000 137.327 > 3 21 Ba 0.64540840897050 0.21803742257437 0.25000000000000 137.327 > 5 22 Ba 0.64540840897050 0.71803742257437 0.25000000000000 137.327 > 5 23 Ba 0.64540840897050 0.28196257742563 0.75000000000000 137.327 > 7 24 Ba 0.64540840897050 0.78196257742563 0.75000000000000 137.327 > 7 25 Ba 0.85459159102950 0.46803742257437 0.25000000000000 137.327 > 9 26 Ba 0.85459159102950 0.96803742257437 0.25000000000000 137.327 > 9 27 Ba 0.64625673944271 0.00000000000000 0.00000000000000 137.327 > 11 28 Ba 0.64625673944271 0.50000000000000 0.00000000000000 137.327 > 11 29 Ba 0.64625673944271 0.00000000000000 0.50000000000000 137.327 > 13 30 Ba 0.64625673944271 0.50000000000000 0.50000000000000 137.327 > 13 31 Ba 0.85374326055729 0.25000000000000 0.00000000000000 137.327 > 15 32 Ba 0.85374326055729 0.75000000000000 0.00000000000000 137.327 > 15 33 Ag 0.00000000000000 0.20342850149249 0.25000000000000 107.868 > 33 34 Ag 0.00000000000000 0.70342850149249 0.25000000000000 107.868 > 33 35 Ag 0.00000000000000 0.29657149850751 0.75000000000000 107.868 > 35 36 Ag 0.00000000000000 0.79657149850751 0.75000000000000 107.868 > 35 37 Ag 0.50000000000000 0.45342850149249 0.25000000000000 107.868 > 33 38 Ag 0.50000000000000 0.95342850149249 0.25000000000000 107.868 > 33 39 Ag 0.50000000000000 0.04657149850751 0.75000000000000 107.868 > 35 40 Ag 0.50000000000000 0.54657149850751 0.75000000000000 107.868 > 35 41 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 41 42 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 41 43 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 43 44 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 43 45 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 41 46 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 41 47 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 43 48 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 43 49 O 0.15877306603706 0.20253607403211 0.25000000000000 15.999 > 49 50 O 0.15877306603706 0.70253607403211 0.25000000000000 15.999 > 49 51 O 0.34587038776090 0.25000000000000 0.50000000000000 15.999 > 51 52 O 0.34587038776090 0.75000000000000 0.50000000000000 15.999 > 51 53 O 0.34122693396294 0.45253607403211 0.25000000000000 15.999 > 53 54 O 0.34122693396294 0.95253607403211 0.25000000000000 15.999 > 53 55 O 0.00000000000000 0.36540080532615 0.38983282460700 15.999 > 55 56 O 0.00000000000000 0.86540080532615 0.38983282460700 15.999 > 55 57 O 0.34587038776090 0.25000000000000 0.00000000000000 15.999 > 57 58 O 0.34587038776090 0.75000000000000 0.00000000000000 15.999 > 57 59 O 0.15412961223910 0.00000000000000 0.00000000000000 15.999 > 59 60 O 0.15412961223910 0.50000000000000 0.00000000000000 15.999 > 59 61 O 0.15877306603706 0.29746392596789 0.75000000000000 15.999 > 61 62 O 0.15877306603706 0.79746392596789 0.75000000000000 15.999 > 61 63 O 0.34122693396294 0.04746392596789 0.75000000000000 15.999 > 63 64 O 0.34122693396294 0.54746392596789 0.75000000000000 15.999 > 63 65 O 0.00000000000000 0.36540080532615 0.11016717539300 15.999 > 65 66 O 0.00000000000000 0.86540080532615 0.11016717539300 15.999 > 65 67 O 0.15412961223910 0.00000000000000 0.50000000000000 15.999 > 67 68 O 0.15412961223910 0.50000000000000 0.50000000000000 15.999 > 67 69 O 0.00000000000000 0.13459919467385 0.61016717539300 15.999 > 69 70 O 0.00000000000000 0.63459919467385 0.61016717539300 15.999 > 69 71 O 0.00000000000000 0.13459919467385 0.88983282460700 15.999 > 71 72 O 0.00000000000000 0.63459919467385 0.88983282460700 15.999 > 71 73 O 0.65877306603706 0.45253607403211 0.25000000000000 15.999 > 49 74 O 0.65877306603706 0.95253607403211 0.25000000000000 15.999 > 49 75 O 0.84587038776090 0.00000000000000 0.50000000000000 15.999 > 51 76 O 0.84587038776090 0.50000000000000 0.50000000000000 15.999 > 51 77 O 0.84122693396294 0.20253607403211 0.25000000000000 15.999 > 53 78 O 0.84122693396294 0.70253607403211 0.25000000000000 15.999 > 53 79 O 0.50000000000000 0.11540080532615 0.38983282460700 15.999 > 55 80 O 0.50000000000000 0.61540080532615 0.38983282460700 15.999 > 55 81 O 0.84587038776090 0.00000000000000 0.00000000000000 15.999 > 57 82 O 0.84587038776090 0.50000000000000 0.00000000000000 15.999 > 57 83 O 0.65412961223910 0.25000000000000 0.00000000000000 15.999 > 59 84 O 0.65412961223910 0.75000000000000 0.00000000000000 15.999 > 59 85 O 0.65877306603706 0.04746392596789 0.75000000000000 15.999 > 61 86 O 0.65877306603706 0.54746392596789 0.75000000000000 15.999 > 61 87 O 0.84122693396294 0.29746392596789 0.75000000000000 15.999 > 63 88 O 0.84122693396294 0.79746392596789 0.75000000000000 15.999 > 63 89 O 0.50000000000000 0.11540080532615 0.11016717539300 15.999 > 65 90 O 0.50000000000000 0.61540080532615 0.11016717539300 15.999 > 65 91 O 0.65412961223910 0.25000000000000 0.50000000000000 15.999 > 67 92 O 0.65412961223910 0.75000000000000 0.50000000000000 15.999 > 67 93 O 0.50000000000000 0.38459919467385 0.61016717539300 15.999 > 69 94 O 0.50000000000000 0.88459919467385 0.61016717539300 15.999 > 69 95 O 0.50000000000000 0.38459919467385 0.88983282460700 15.999 > 71 96 O 0.50000000000000 0.88459919467385 0.88983282460700 15.999 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6293540 0.0000000 0.0000000 0.0000000 5.7518952 0.0000000 0.0000000 0.0000000 5.4612988 -------------------------- Born effective charges -------------------------- 1 Ba 2.8817654 0.1332917 0.0000000 -0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 2 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 -0.5601943 0.0000000 0.0849297 2.6857891 3 Ba 2.8817654 0.1332917 0.0000000 -0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 4 Ba 2.8817654 -0.1332917 0.0000000 0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 5 Ba 2.8817654 -0.1332917 0.0000000 0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 6 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 0.5601943 0.0000000 -0.0849297 2.6857891 7 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 -0.5601943 0.0000000 0.0849297 2.6857891 8 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 0.5601943 0.0000000 -0.0849297 2.6857891 9 Ag 1.3608525 0.0000000 0.0000000 0.0000000 0.2979911 0.0000000 0.0000000 0.0000000 0.1678554 10 Ag 1.3608525 0.0000000 0.0000000 0.0000000 0.2979911 0.0000000 0.0000000 0.0000000 0.1678554 11 Au 2.0601100 0.0000000 0.0000000 0.0000000 1.2762514 -1.2890908 0.0000000 -1.3882083 0.8214241 12 Au 2.0601100 0.0000000 0.0000000 0.0000000 1.2762514 1.2890908 0.0000000 1.3882083 0.8214241 13 O -2.9282761 -0.1780195 0.0000000 0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 14 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 0.2100758 0.0000000 0.0604597 -1.6299377 15 O -2.9282761 0.1780195 0.0000000 -0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 16 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 -0.2410722 0.0000000 -0.7398906 -2.2048913 17 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 -0.2100758 0.0000000 -0.0604597 -1.6299377 18 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 -0.2100758 0.0000000 -0.0604597 -1.6299377 19 O -2.9282761 0.1780195 0.0000000 -0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 20 O -2.9282761 -0.1780195 0.0000000 0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 21 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 0.2410722 0.0000000 0.7398906 -2.2048913 22 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 0.2100758 0.0000000 0.0604597 -1.6299377 23 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 -0.2410722 0.0000000 -0.7398906 -2.2048913 24 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 0.2410722 0.0000000 0.7398906 -2.2048913 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (yyy) 0.00000004 (yyy) 0.00000004 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:08:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:08:44]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.598298870000002 -2.895671590000001 0.000000000000000 b 6.598298870000002 2.895671590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.385992380000001 Atomic positions (fractional): 1 Ba 0.79066643617823 0.91851674588076 0.75000000000000 137.327 2 Ba 0.35374326055729 0.35374326055729 0.50000000000000 137.327 3 Ba 0.20933356382177 0.08148325411924 0.25000000000000 137.327 4 Ba 0.08148325411924 0.20933356382177 0.75000000000000 137.327 5 Ba 0.91851674588076 0.79066643617823 0.25000000000000 137.327 6 Ba 0.64625673944271 0.64625673944271 0.00000000000000 137.327 7 Ba 0.64625673944271 0.64625673944271 0.50000000000000 137.327 8 Ba 0.35374326055729 0.35374326055729 0.00000000000000 137.327 9 Ag 0.59314299701501 0.40685700298499 0.25000000000000 107.868 10 Ag 0.40685700298499 0.59314299701501 0.75000000000000 107.868 11 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 13 O 0.75370091797284 0.56384521410128 0.25000000000000 15.999 14 O 0.84587038776090 0.84587038776090 0.50000000000000 15.999 15 O 0.43615478589872 0.24629908202715 0.25000000000000 15.999 16 O 0.26919838934769 0.73080161065231 0.38983282460700 15.999 17 O 0.84587038776090 0.84587038776090 0.00000000000000 15.999 18 O 0.15412961223910 0.15412961223910 0.00000000000000 15.999 19 O 0.56384521410128 0.75370091797284 0.75000000000000 15.999 20 O 0.24629908202716 0.43615478589872 0.75000000000000 15.999 21 O 0.26919838934769 0.73080161065231 0.11016717539300 15.999 22 O 0.15412961223910 0.15412961223910 0.50000000000000 15.999 23 O 0.73080161065231 0.26919838934769 0.61016717539300 15.999 24 O 0.73080161065231 0.26919838934769 0.88983282460700 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.196597740000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.582686360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.385992380000001 Atomic positions (fractional): 1 Ba 0.35459159102950 0.28196257742563 0.75000000000000 137.327 > 1 2 Ba 0.35459159102950 0.78196257742563 0.75000000000000 137.327 > 1 3 Ba 0.35374326055729 0.00000000000000 0.50000000000000 137.327 > 3 4 Ba 0.35374326055729 0.50000000000000 0.50000000000000 137.327 > 3 5 Ba 0.14540840897050 0.46803742257437 0.25000000000000 137.327 > 5 6 Ba 0.14540840897050 0.96803742257437 0.25000000000000 137.327 > 5 7 Ba 0.14540840897050 0.03196257742563 0.75000000000000 137.327 > 7 8 Ba 0.14540840897050 0.53196257742563 0.75000000000000 137.327 > 7 9 Ba 0.35459159102950 0.21803742257437 0.25000000000000 137.327 > 9 10 Ba 0.35459159102950 0.71803742257437 0.25000000000000 137.327 > 9 11 Ba 0.14625673944271 0.25000000000000 0.00000000000000 137.327 > 11 12 Ba 0.14625673944271 0.75000000000000 0.00000000000000 137.327 > 11 13 Ba 0.14625673944271 0.25000000000000 0.50000000000000 137.327 > 13 14 Ba 0.14625673944271 0.75000000000000 0.50000000000000 137.327 > 13 15 Ba 0.35374326055729 0.00000000000000 0.00000000000000 137.327 > 15 16 Ba 0.35374326055729 0.50000000000000 0.00000000000000 137.327 > 15 17 Ba 0.85459159102950 0.03196257742563 0.75000000000000 137.327 > 1 18 Ba 0.85459159102950 0.53196257742563 0.75000000000000 137.327 > 1 19 Ba 0.85374326055729 0.25000000000000 0.50000000000000 137.327 > 3 20 Ba 0.85374326055729 0.75000000000000 0.50000000000000 137.327 > 3 21 Ba 0.64540840897050 0.21803742257437 0.25000000000000 137.327 > 5 22 Ba 0.64540840897050 0.71803742257437 0.25000000000000 137.327 > 5 23 Ba 0.64540840897050 0.28196257742563 0.75000000000000 137.327 > 7 24 Ba 0.64540840897050 0.78196257742563 0.75000000000000 137.327 > 7 25 Ba 0.85459159102950 0.46803742257437 0.25000000000000 137.327 > 9 26 Ba 0.85459159102950 0.96803742257437 0.25000000000000 137.327 > 9 27 Ba 0.64625673944271 0.00000000000000 0.00000000000000 137.327 > 11 28 Ba 0.64625673944271 0.50000000000000 0.00000000000000 137.327 > 11 29 Ba 0.64625673944271 0.00000000000000 0.50000000000000 137.327 > 13 30 Ba 0.64625673944271 0.50000000000000 0.50000000000000 137.327 > 13 31 Ba 0.85374326055729 0.25000000000000 0.00000000000000 137.327 > 15 32 Ba 0.85374326055729 0.75000000000000 0.00000000000000 137.327 > 15 33 Ag 0.00000000000000 0.20342850149249 0.25000000000000 107.868 > 33 34 Ag 0.00000000000000 0.70342850149249 0.25000000000000 107.868 > 33 35 Ag 0.00000000000000 0.29657149850751 0.75000000000000 107.868 > 35 36 Ag 0.00000000000000 0.79657149850751 0.75000000000000 107.868 > 35 37 Ag 0.50000000000000 0.45342850149249 0.25000000000000 107.868 > 33 38 Ag 0.50000000000000 0.95342850149249 0.25000000000000 107.868 > 33 39 Ag 0.50000000000000 0.04657149850751 0.75000000000000 107.868 > 35 40 Ag 0.50000000000000 0.54657149850751 0.75000000000000 107.868 > 35 41 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 41 42 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 41 43 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 43 44 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 43 45 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 41 46 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 41 47 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 43 48 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 43 49 O 0.15877306603706 0.20253607403211 0.25000000000000 15.999 > 49 50 O 0.15877306603706 0.70253607403211 0.25000000000000 15.999 > 49 51 O 0.34587038776090 0.25000000000000 0.50000000000000 15.999 > 51 52 O 0.34587038776090 0.75000000000000 0.50000000000000 15.999 > 51 53 O 0.34122693396294 0.45253607403211 0.25000000000000 15.999 > 53 54 O 0.34122693396294 0.95253607403211 0.25000000000000 15.999 > 53 55 O 0.00000000000000 0.36540080532615 0.38983282460700 15.999 > 55 56 O 0.00000000000000 0.86540080532615 0.38983282460700 15.999 > 55 57 O 0.34587038776090 0.25000000000000 0.00000000000000 15.999 > 57 58 O 0.34587038776090 0.75000000000000 0.00000000000000 15.999 > 57 59 O 0.15412961223910 0.00000000000000 0.00000000000000 15.999 > 59 60 O 0.15412961223910 0.50000000000000 0.00000000000000 15.999 > 59 61 O 0.15877306603706 0.29746392596789 0.75000000000000 15.999 > 61 62 O 0.15877306603706 0.79746392596789 0.75000000000000 15.999 > 61 63 O 0.34122693396294 0.04746392596789 0.75000000000000 15.999 > 63 64 O 0.34122693396294 0.54746392596789 0.75000000000000 15.999 > 63 65 O 0.00000000000000 0.36540080532615 0.11016717539300 15.999 > 65 66 O 0.00000000000000 0.86540080532615 0.11016717539300 15.999 > 65 67 O 0.15412961223910 0.00000000000000 0.50000000000000 15.999 > 67 68 O 0.15412961223910 0.50000000000000 0.50000000000000 15.999 > 67 69 O 0.00000000000000 0.13459919467385 0.61016717539300 15.999 > 69 70 O 0.00000000000000 0.63459919467385 0.61016717539300 15.999 > 69 71 O 0.00000000000000 0.13459919467385 0.88983282460700 15.999 > 71 72 O 0.00000000000000 0.63459919467385 0.88983282460700 15.999 > 71 73 O 0.65877306603706 0.45253607403211 0.25000000000000 15.999 > 49 74 O 0.65877306603706 0.95253607403211 0.25000000000000 15.999 > 49 75 O 0.84587038776090 0.00000000000000 0.50000000000000 15.999 > 51 76 O 0.84587038776090 0.50000000000000 0.50000000000000 15.999 > 51 77 O 0.84122693396294 0.20253607403211 0.25000000000000 15.999 > 53 78 O 0.84122693396294 0.70253607403211 0.25000000000000 15.999 > 53 79 O 0.50000000000000 0.11540080532615 0.38983282460700 15.999 > 55 80 O 0.50000000000000 0.61540080532615 0.38983282460700 15.999 > 55 81 O 0.84587038776090 0.00000000000000 0.00000000000000 15.999 > 57 82 O 0.84587038776090 0.50000000000000 0.00000000000000 15.999 > 57 83 O 0.65412961223910 0.25000000000000 0.00000000000000 15.999 > 59 84 O 0.65412961223910 0.75000000000000 0.00000000000000 15.999 > 59 85 O 0.65877306603706 0.04746392596789 0.75000000000000 15.999 > 61 86 O 0.65877306603706 0.54746392596789 0.75000000000000 15.999 > 61 87 O 0.84122693396294 0.29746392596789 0.75000000000000 15.999 > 63 88 O 0.84122693396294 0.79746392596789 0.75000000000000 15.999 > 63 89 O 0.50000000000000 0.11540080532615 0.11016717539300 15.999 > 65 90 O 0.50000000000000 0.61540080532615 0.11016717539300 15.999 > 65 91 O 0.65412961223910 0.25000000000000 0.50000000000000 15.999 > 67 92 O 0.65412961223910 0.75000000000000 0.50000000000000 15.999 > 67 93 O 0.50000000000000 0.38459919467385 0.61016717539300 15.999 > 69 94 O 0.50000000000000 0.88459919467385 0.61016717539300 15.999 > 69 95 O 0.50000000000000 0.38459919467385 0.88983282460700 15.999 > 71 96 O 0.50000000000000 0.88459919467385 0.88983282460700 15.999 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6293540 0.0000000 0.0000000 0.0000000 5.7518952 0.0000000 0.0000000 0.0000000 5.4612988 -------------------------- Born effective charges -------------------------- 1 Ba 2.8817654 0.1332917 0.0000000 -0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 2 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 -0.5601943 0.0000000 0.0849297 2.6857891 3 Ba 2.8817654 0.1332917 0.0000000 -0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 4 Ba 2.8817654 -0.1332917 0.0000000 0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 5 Ba 2.8817654 -0.1332917 0.0000000 0.0393029 2.6056351 0.0000000 0.0000000 0.0000000 2.7021107 6 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 0.5601943 0.0000000 -0.0849297 2.6857891 7 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 -0.5601943 0.0000000 0.0849297 2.6857891 8 Ba 3.0140597 0.0000000 0.0000000 0.0000000 2.8047939 0.5601943 0.0000000 -0.0849297 2.6857891 9 Ag 1.3608525 0.0000000 0.0000000 0.0000000 0.2979911 0.0000000 0.0000000 0.0000000 0.1678554 10 Ag 1.3608525 0.0000000 0.0000000 0.0000000 0.2979911 0.0000000 0.0000000 0.0000000 0.1678554 11 Au 2.0601100 0.0000000 0.0000000 0.0000000 1.2762514 -1.2890908 0.0000000 -1.3882083 0.8214241 12 Au 2.0601100 0.0000000 0.0000000 0.0000000 1.2762514 1.2890908 0.0000000 1.3882083 0.8214241 13 O -2.9282761 -0.1780195 0.0000000 0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 14 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 0.2100758 0.0000000 0.0604597 -1.6299377 15 O -2.9282761 0.1780195 0.0000000 -0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 16 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 -0.2410722 0.0000000 -0.7398906 -2.2048913 17 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 -0.2100758 0.0000000 -0.0604597 -1.6299377 18 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 -0.2100758 0.0000000 -0.0604597 -1.6299377 19 O -2.9282761 0.1780195 0.0000000 -0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 20 O -2.9282761 -0.1780195 0.0000000 0.0214837 -2.1490317 0.0000000 0.0000000 0.0000000 -2.0477107 21 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 0.2410722 0.0000000 0.7398906 -2.2048913 22 O -3.1105083 0.0000000 0.0000000 0.0000000 -1.5770411 0.2100758 0.0000000 0.0604597 -1.6299377 23 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 -0.2410722 0.0000000 -0.7398906 -2.2048913 24 O -1.5675220 0.0000000 0.0000000 0.0000000 -2.4714774 0.2410722 0.0000000 0.7398906 -2.2048913 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yyy) 0.00000004 (yyy) 0.00000004 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 9 9 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 289, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 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 1.497 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.765 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.109 ( 0.000 0.000 0.000) 0.000 6.299 ( 0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 8.469 ( 0.000 0.000 0.000) 0.000 8.803 ( 0.000 0.000 0.000) 0.000 8.971 ( 0.000 0.000 0.000) 0.000 9.160 ( 0.000 0.000 0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.931 ( 0.000 0.000 0.000) 0.000 10.183 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000 10.845 ( 0.000 0.000 0.000) 0.000 13.153 ( 0.000 0.000 0.000) 0.000 13.225 ( 0.000 0.000 0.000) 0.000 13.913 ( 0.000 0.000 0.000) 0.000 13.959 ( 0.000 0.000 0.000) 0.000 15.431 ( 0.000 0.000 0.000) 0.000 15.437 ( 0.000 0.000 0.000) 0.000 15.836 ( 0.000 0.000 0.000) 0.000 15.965 ( 0.000 0.000 0.000) 0.000 16.388 ( 0.000 0.000 0.000) 0.000 16.501 ( 0.000 0.000 0.000) 0.000 16.572 ( 0.000 0.000 0.000) 0.000 17.433 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 9.569 -19.558 0.000) 21.773 0.473 ( 8.109 -20.533 0.000) 22.076 0.832 ( 25.890 -30.814 0.000) 40.247 1.557 ( 1.924 -5.064 0.000) 5.417 1.762 ( 1.710 -6.727 0.000) 6.940 1.799 ( 0.695 6.777 0.000) 6.812 1.952 ( 0.997 -4.337 0.000) 4.450 2.169 ( 0.558 1.824 0.000) 1.907 2.243 ( -0.905 -0.650 0.000) 1.114 2.309 ( 1.632 -3.659 0.000) 4.006 2.596 ( -0.767 1.840 0.000) 1.993 2.624 ( -4.212 -1.431 0.000) 4.449 2.694 ( 4.915 -4.687 0.000) 6.792 2.735 ( -1.858 2.527 0.000) 3.137 2.748 ( 0.720 -0.689 0.000) 0.997 2.778 ( 1.992 1.160 0.000) 2.305 2.830 ( -3.962 0.817 0.000) 4.045 2.907 ( 3.978 2.054 0.000) 4.477 3.074 ( -2.180 2.593 0.000) 3.388 3.123 ( -1.216 2.921 0.000) 3.164 3.179 ( -2.599 10.289 0.000) 10.613 3.220 ( 0.250 5.410 0.000) 5.416 3.339 ( -7.612 10.321 0.000) 12.825 3.408 ( -0.056 -7.425 0.000) 7.425 3.474 ( -2.645 3.927 0.000) 4.735 3.614 ( -18.581 -5.542 0.000) 19.390 3.701 ( -6.339 4.625 0.000) 7.847 3.871 ( -4.942 5.803 0.000) 7.622 3.956 ( 3.528 -4.042 0.000) 5.365 4.004 ( -1.611 -0.346 0.000) 1.647 4.109 ( 13.720 -1.101 0.000) 13.764 4.238 ( -6.464 -8.984 0.000) 11.068 4.315 ( -9.941 -1.985 0.000) 10.137 4.384 ( 9.333 -5.537 0.000) 10.852 4.497 ( 5.783 -1.938 0.000) 6.099 4.581 ( 14.976 7.266 0.000) 16.646 4.716 ( 2.555 -2.354 0.000) 3.474 5.422 ( 1.663 -14.712 0.000) 14.806 5.587 ( 1.073 13.158 0.000) 13.201 5.998 ( -4.701 -1.488 0.000) 4.931 6.052 ( 1.798 -1.988 0.000) 2.680 6.312 ( 4.325 -13.345 0.000) 14.028 6.318 ( -2.962 -4.340 0.000) 5.254 6.465 ( -6.705 -15.883 0.000) 17.241 6.879 ( 0.499 1.045 0.000) 1.158 6.903 ( -1.758 -12.932 0.000) 13.051 6.911 ( 4.777 -15.657 0.000) 16.370 7.469 ( -22.649 -11.460 0.000) 25.383 7.704 ( 0.089 -1.289 0.000) 1.292 7.828 ( 1.851 -7.445 0.000) 7.671 8.516 ( -3.825 -6.886 0.000) 7.877 8.545 ( -1.611 19.100 0.000) 19.167 8.988 ( 0.086 -1.996 0.000) 1.998 9.240 ( -0.238 -8.202 0.000) 8.205 9.525 ( -5.788 -17.320 0.000) 18.262 9.813 ( -27.532 -16.735 0.000) 32.219 9.985 ( -0.095 -5.378 0.000) 5.379 10.403 ( -31.568 -13.820 0.000) 34.461 10.603 ( -0.870 0.498 0.000) 1.003 11.038 ( 12.026 7.164 0.000) 13.998 13.131 ( 0.609 1.990 0.000) 2.081 13.245 ( -3.704 -3.201 0.000) 4.895 13.996 ( 5.906 -1.041 0.000) 5.997 14.168 ( 37.163 14.198 0.000) 39.783 15.470 ( 4.449 -1.908 0.000) 4.841 15.670 ( 43.413 18.434 0.000) 47.164 15.847 ( 1.756 -0.210 0.000) 1.769 15.981 ( 3.396 0.036 0.000) 3.396 16.377 ( -0.181 1.007 0.000) 1.023 16.518 ( -0.439 -1.771 0.000) 1.825 16.590 ( -0.012 -1.806 0.000) 1.806 17.913 ( -3.413 4.372 0.000) 5.546 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 8.975 -19.022 0.000) 21.033 0.916 ( 8.381 -18.214 0.000) 20.050 1.537 ( 17.632 -12.667 0.000) 21.711 1.705 ( 2.224 -8.165 0.000) 8.462 1.756 ( 7.249 -9.822 0.000) 12.207 1.943 ( 1.353 -9.523 0.000) 9.618 2.055 ( 1.827 -2.387 0.000) 3.006 2.125 ( 0.147 0.971 0.000) 0.982 2.245 ( -1.501 -0.508 0.000) 1.585 2.407 ( 1.946 -4.138 0.000) 4.573 2.521 ( -4.369 4.344 0.000) 6.161 2.527 ( -2.298 3.692 0.000) 4.348 2.669 ( -1.492 3.257 0.000) 3.583 2.697 ( -0.876 7.563 0.000) 7.614 2.729 ( -0.723 1.065 0.000) 1.287 2.780 ( 0.341 0.456 0.000) 0.569 2.900 ( 5.358 -2.428 0.000) 5.883 2.945 ( 3.882 -0.239 0.000) 3.889 2.969 ( -1.828 6.535 0.000) 6.786 3.011 ( -2.296 2.160 0.000) 3.152 3.039 ( -9.588 10.887 0.000) 14.507 3.116 ( 0.769 4.651 0.000) 4.715 3.120 ( 0.674 -2.369 0.000) 2.463 3.323 ( -3.528 6.723 0.000) 7.592 3.539 ( -3.292 4.790 0.000) 5.812 3.553 ( 0.819 -6.782 0.000) 6.831 3.597 ( -7.095 -2.184 0.000) 7.424 3.696 ( -6.936 5.865 0.000) 9.083 3.973 ( -3.480 1.811 0.000) 3.923 4.115 ( 2.941 -8.081 0.000) 8.600 4.222 ( -1.092 -0.984 0.000) 1.470 4.269 ( 1.741 0.113 0.000) 1.745 4.390 ( -2.619 -9.732 0.000) 10.078 4.505 ( -4.823 0.537 0.000) 4.853 4.569 ( 6.067 -6.887 0.000) 9.178 4.608 ( 8.496 1.299 0.000) 8.595 4.791 ( 1.785 -3.307 0.000) 3.757 5.359 ( 4.052 12.398 0.000) 13.043 5.745 ( 1.102 -15.230 0.000) 15.270 5.987 ( -6.200 -2.129 0.000) 6.555 6.121 ( 1.328 -3.754 0.000) 3.981 6.387 ( 0.418 -3.904 0.000) 3.927 6.597 ( 5.770 -11.040 0.000) 12.457 6.799 ( -7.591 -24.065 0.000) 25.233 6.871 ( 1.340 0.288 0.000) 1.371 7.207 ( -6.358 -20.773 0.000) 21.725 7.301 ( 3.773 -17.903 0.000) 18.296 7.501 ( -4.268 -4.006 0.000) 5.853 7.660 ( -1.497 7.574 0.000) 7.721 8.039 ( 2.848 -11.724 0.000) 12.065 8.224 ( -2.844 9.217 0.000) 9.646 8.679 ( -4.238 -13.462 0.000) 14.113 9.034 ( -0.096 -2.333 0.000) 2.335 9.454 ( 0.120 -13.600 0.000) 13.601 9.797 ( -6.632 -16.103 0.000) 17.415 9.933 ( -11.474 -12.484 0.000) 16.955 10.115 ( -0.664 -7.738 0.000) 7.767 10.401 ( -13.547 -5.718 0.000) 14.705 10.575 ( -1.918 1.306 0.000) 2.321 10.994 ( 2.475 3.394 0.000) 4.200 13.104 ( 1.647 1.699 0.000) 2.366 13.282 ( -4.351 -4.251 0.000) 6.083 14.082 ( 7.408 -1.681 0.000) 7.597 14.216 ( 17.674 5.195 0.000) 18.421 15.566 ( 6.154 -2.998 0.000) 6.845 15.698 ( 15.251 4.256 0.000) 15.834 15.867 ( 2.374 0.179 0.000) 2.381 16.008 ( 4.249 0.910 0.000) 4.345 16.350 ( -0.184 1.498 0.000) 1.509 16.550 ( -1.054 -1.924 0.000) 2.194 16.632 ( 0.003 -2.336 0.000) 2.336 17.770 ( -1.154 7.866 0.000) 7.950 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 8.584 -15.348 0.000) 17.586 1.327 ( 7.443 -16.444 0.000) 18.050 1.607 ( 3.946 -0.192 0.000) 3.951 1.897 ( 2.156 -9.552 0.000) 9.792 1.963 ( 0.018 6.632 0.000) 6.632 2.062 ( -4.440 -1.107 0.000) 4.575 2.193 ( 0.641 -5.936 0.000) 5.971 2.258 ( -0.233 -2.589 0.000) 2.600 2.324 ( 16.963 -18.043 0.000) 24.765 2.412 ( -3.005 2.611 0.000) 3.981 2.446 ( -1.059 1.869 0.000) 2.148 2.496 ( 2.802 -0.886 0.000) 2.939 2.534 ( -1.285 7.393 0.000) 7.503 2.600 ( -1.201 2.887 0.000) 3.127 2.651 ( -9.342 6.901 0.000) 11.614 2.736 ( -0.864 3.521 0.000) 3.626 2.772 ( 0.103 0.839 0.000) 0.845 2.821 ( -2.036 4.455 0.000) 4.898 2.935 ( 5.034 5.291 0.000) 7.303 2.950 ( -1.912 1.678 0.000) 2.543 3.039 ( -2.598 2.690 0.000) 3.740 3.088 ( 2.771 -0.179 0.000) 2.777 3.102 ( 1.439 -1.829 0.000) 2.327 3.294 ( 1.481 -1.325 0.000) 1.987 3.452 ( -0.109 0.320 0.000) 0.338 3.534 ( -5.595 4.569 0.000) 7.224 3.650 ( 1.086 -4.908 0.000) 5.027 3.679 ( 0.312 -4.852 0.000) 4.862 3.857 ( -6.331 6.113 0.000) 8.801 4.125 ( -8.461 3.029 0.000) 8.987 4.289 ( 2.863 -7.161 0.000) 7.712 4.309 ( -0.636 0.667 0.000) 0.922 4.463 ( -1.538 -0.425 0.000) 1.596 4.524 ( -3.428 -6.104 0.000) 7.001 4.637 ( 3.745 0.979 0.000) 3.871 4.753 ( 3.424 -7.999 0.000) 8.701 4.865 ( 1.784 -2.548 0.000) 3.111 5.183 ( 5.708 10.221 0.000) 11.707 5.968 ( -0.652 -7.598 0.000) 7.626 5.977 ( -5.169 -1.952 0.000) 5.525 6.211 ( 1.430 -4.104 0.000) 4.346 6.481 ( 2.457 -4.393 0.000) 5.033 6.806 ( 3.888 -5.797 0.000) 6.981 6.900 ( 2.276 -1.987 0.000) 3.022 7.195 ( -3.703 -20.362 0.000) 20.696 7.410 ( -3.097 13.477 0.000) 13.828 7.443 ( -3.276 -5.087 0.000) 6.050 7.599 ( -2.877 -14.589 0.000) 14.870 7.628 ( 0.711 -10.051 0.000) 10.076 8.144 ( -1.872 -0.519 0.000) 1.943 8.295 ( 2.555 -11.472 0.000) 11.753 8.923 ( -2.098 -13.234 0.000) 13.399 9.065 ( -0.502 -1.074 0.000) 1.186 9.730 ( 1.054 -13.530 0.000) 13.571 10.022 ( -4.564 -11.897 0.000) 12.742 10.077 ( -4.916 -9.031 0.000) 10.282 10.237 ( -2.333 -5.611 0.000) 6.076 10.396 ( -5.831 -2.399 0.000) 6.305 10.519 ( -2.709 2.459 0.000) 3.659 10.964 ( -0.548 0.269 0.000) 0.610 13.091 ( 2.044 1.363 0.000) 2.457 13.332 ( -3.249 -4.091 0.000) 5.224 14.172 ( 5.487 -1.760 0.000) 5.762 14.258 ( 9.082 2.259 0.000) 9.359 15.675 ( 4.956 -3.145 0.000) 5.870 15.764 ( 6.237 -1.558 0.000) 6.428 15.874 ( 1.733 0.966 0.000) 1.984 16.007 ( 3.103 2.519 0.000) 3.997 16.321 ( -0.017 1.316 0.000) 1.317 16.567 ( -1.305 -0.838 0.000) 1.551 16.673 ( -0.025 -1.738 0.000) 1.738 17.620 ( -0.133 6.571 0.000) 6.572 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 1.637 -2.657 0.000) 3.121 1.648 ( 8.314 -12.400 0.000) 14.929 1.775 ( 3.547 -9.516 0.000) 10.155 1.862 ( 2.931 1.325 0.000) 3.217 1.921 ( -7.053 8.505 0.000) 11.049 2.094 ( 0.652 -8.567 0.000) 8.592 2.243 ( -8.333 7.415 0.000) 11.154 2.256 ( 0.120 3.593 0.000) 3.595 2.262 ( 2.379 2.565 0.000) 3.498 2.404 ( -1.683 3.859 0.000) 4.210 2.419 ( -1.615 1.186 0.000) 2.003 2.482 ( 0.593 -3.634 0.000) 3.682 2.558 ( -0.643 0.632 0.000) 0.901 2.576 ( 6.219 -1.347 0.000) 6.364 2.626 ( -2.121 -1.288 0.000) 2.482 2.695 ( -3.715 0.918 0.000) 3.827 2.735 ( 0.257 2.816 0.000) 2.828 2.867 ( 2.180 -2.827 0.000) 3.570 2.878 ( 0.797 1.882 0.000) 2.044 2.925 ( 0.519 0.815 0.000) 0.966 2.963 ( 1.736 -1.780 0.000) 2.487 3.158 ( 1.537 -1.598 0.000) 2.217 3.165 ( 3.164 -1.280 0.000) 3.413 3.316 ( 3.935 -4.076 0.000) 5.666 3.429 ( -3.057 2.008 0.000) 3.657 3.526 ( 0.616 0.248 0.000) 0.664 3.619 ( -5.754 4.594 0.000) 7.363 3.745 ( 0.423 -1.601 0.000) 1.656 3.747 ( -0.622 0.712 0.000) 0.945 4.026 ( -2.451 0.901 0.000) 2.612 4.248 ( -4.690 1.229 0.000) 4.848 4.422 ( 2.465 -3.577 0.000) 4.344 4.482 ( 1.570 -0.259 0.000) 1.591 4.561 ( -3.094 -1.183 0.000) 3.313 4.642 ( 0.817 0.315 0.000) 0.876 4.911 ( 0.796 -0.933 0.000) 1.226 4.917 ( -0.693 -7.419 0.000) 7.451 5.056 ( 4.606 7.811 0.000) 9.068 5.974 ( -2.006 -0.846 0.000) 2.178 6.047 ( -0.484 -1.866 0.000) 1.927 6.286 ( 0.864 -2.075 0.000) 2.247 6.567 ( 1.196 -2.107 0.000) 2.422 6.895 ( 1.029 -2.556 0.000) 2.756 6.959 ( 1.257 -0.847 0.000) 1.516 7.181 ( -1.522 6.498 0.000) 6.674 7.450 ( 1.428 -4.212 0.000) 4.447 7.478 ( -2.444 -4.137 0.000) 4.805 7.754 ( -0.252 -3.511 0.000) 3.520 7.802 ( -1.896 -6.352 0.000) 6.629 8.151 ( -0.716 -0.726 0.000) 1.020 8.475 ( 1.007 -4.708 0.000) 4.814 9.071 ( -0.323 -0.171 0.000) 0.366 9.101 ( -0.434 -5.392 0.000) 5.409 9.944 ( 0.919 -6.413 0.000) 6.479 10.161 ( -1.307 -4.744 0.000) 4.921 10.173 ( -1.187 -3.179 0.000) 3.393 10.285 ( -2.174 -1.837 0.000) 2.846 10.396 ( -0.992 -0.564 0.000) 1.141 10.446 ( -1.824 2.266 0.000) 2.909 10.969 ( -0.487 -0.723 0.000) 0.872 13.084 ( 0.848 0.570 0.000) 1.022 13.372 ( -1.136 -1.739 0.000) 2.077 14.232 ( 1.935 -0.983 0.000) 2.171 14.279 ( 2.890 0.865 0.000) 3.017 15.757 ( 2.007 -1.884 0.000) 2.752 15.850 ( 1.946 -3.184 0.000) 3.732 15.861 ( 0.453 1.080 0.000) 1.171 15.965 ( 0.927 3.188 0.000) 3.320 16.303 ( 0.042 0.526 0.000) 0.527 16.566 ( -0.612 -0.088 0.000) 0.619 16.696 ( -0.026 -0.621 0.000) 0.621 17.531 ( 0.096 2.432 0.000) 2.434 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 21.129 0.000 0.000) 21.129 0.373 ( 22.122 0.000 0.000) 22.122 0.870 ( 51.186 0.000 0.000) 51.186 1.538 ( 4.719 0.000 0.000) 4.719 1.725 ( 5.104 0.000 0.000) 5.104 1.923 ( 4.758 0.000 0.000) 4.758 1.924 ( 2.902 0.000 0.000) 2.902 2.192 ( 1.038 0.000 0.000) 1.038 2.223 ( -2.070 -0.000 0.000) 2.070 2.276 ( 3.079 0.000 0.000) 3.079 2.538 ( -1.293 -0.000 0.000) 1.293 2.605 ( -1.532 -0.000 0.000) 1.532 2.716 ( 4.470 0.000 0.000) 4.470 2.737 ( -0.031 -0.000 0.000) 0.031 2.740 ( -4.788 -0.000 0.000) 4.788 2.785 ( 1.118 0.000 0.000) 1.118 2.828 ( 1.835 0.000 0.000) 1.835 2.944 ( -0.945 -0.000 0.000) 0.945 3.102 ( -1.955 -0.000 0.000) 1.955 3.160 ( -2.801 -0.000 0.000) 2.801 3.180 ( 1.170 0.000 0.000) 1.170 3.237 ( -8.107 -0.000 0.000) 8.107 3.273 ( -1.045 -0.000 0.000) 1.045 3.318 ( 1.029 0.000 0.000) 1.029 3.383 ( -13.296 -0.000 0.000) 13.296 3.482 ( -0.981 -0.000 0.000) 0.981 3.728 ( -2.170 -0.000 0.000) 2.170 3.885 ( 1.642 0.000 0.000) 1.642 3.995 ( -12.411 -0.000 0.000) 12.411 4.004 ( 0.543 0.000 0.000) 0.543 4.053 ( 5.218 0.000 0.000) 5.218 4.192 ( -10.741 -0.000 0.000) 10.741 4.222 ( 10.501 0.000 0.000) 10.501 4.410 ( 8.552 0.000 0.000) 8.552 4.535 ( 6.559 0.000 0.000) 6.559 4.609 ( -7.381 -0.000 0.000) 7.381 5.181 ( -6.547 -0.000 0.000) 6.547 5.240 ( -1.715 -0.000 0.000) 1.715 5.737 ( -2.244 -0.000 0.000) 2.244 5.941 ( -7.035 -0.000 0.000) 7.035 6.085 ( 6.401 0.000 0.000) 6.401 6.179 ( 7.999 0.000 0.000) 7.999 6.182 ( -13.339 -0.000 0.000) 13.339 6.199 ( -10.725 -0.000 0.000) 10.725 6.467 ( 5.376 0.000 0.000) 5.376 6.813 ( 2.205 0.000 0.000) 2.205 6.825 ( 9.722 0.000 0.000) 9.722 6.895 ( 0.671 0.000 0.000) 0.671 7.688 ( 0.438 0.000 0.000) 0.438 7.778 ( 3.660 0.000 0.000) 3.660 8.500 ( 3.143 0.000 0.000) 3.143 8.808 ( 0.623 0.000 0.000) 0.623 8.972 ( 0.093 0.000 0.000) 0.093 9.159 ( -0.120 -0.000 0.000) 0.120 9.168 ( 0.427 0.000 0.000) 0.427 9.181 ( -15.777 -0.000 0.000) 15.777 9.931 ( 0.044 0.000 0.000) 0.044 10.181 ( -0.384 -0.000 0.000) 0.384 10.596 ( -1.961 -0.000 0.000) 1.961 11.118 ( -5.798 -0.000 0.000) 5.798 13.153 ( -6.636 -0.000 0.000) 6.636 13.207 ( 6.415 0.000 0.000) 6.415 14.055 ( 9.567 0.000 0.000) 9.567 14.538 ( -0.036 -0.000 0.000) 0.036 15.510 ( 8.580 0.000 0.000) 8.580 15.870 ( 3.894 0.000 0.000) 3.894 15.992 ( 3.249 0.000 0.000) 3.249 16.385 ( -0.391 -0.000 0.000) 0.391 16.495 ( -0.640 -0.000 0.000) 0.640 16.571 ( -0.054 -0.000 0.000) 0.054 17.436 ( 0.388 0.000 0.000) 0.388 17.513 ( -7.574 -0.000 0.000) 7.574 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 16.237 -14.133 0.000) 21.527 0.705 ( 17.921 -13.121 0.000) 22.212 1.454 ( 42.200 -15.135 0.000) 44.832 1.619 ( 5.338 -3.684 0.000) 6.486 1.839 ( 8.056 -5.322 0.000) 9.655 1.844 ( 5.147 8.195 0.000) 9.677 2.003 ( 5.487 -3.469 0.000) 6.491 2.183 ( 0.880 2.064 0.000) 2.244 2.211 ( -3.035 -0.951 0.000) 3.181 2.352 ( 2.933 -3.496 0.000) 4.564 2.520 ( -8.042 0.579 0.000) 8.063 2.560 ( -3.797 2.378 0.000) 4.480 2.692 ( -2.906 1.253 0.000) 3.164 2.739 ( 0.974 0.272 0.000) 1.011 2.790 ( 0.133 1.393 0.000) 1.399 2.809 ( 0.191 3.027 0.000) 3.033 2.843 ( 9.952 -5.775 0.000) 11.506 2.937 ( -1.767 -1.271 0.000) 2.177 3.044 ( 0.510 2.936 0.000) 2.980 3.087 ( -4.516 2.254 0.000) 5.048 3.089 ( -6.583 5.746 0.000) 8.738 3.187 ( -6.793 7.555 0.000) 10.160 3.215 ( -1.060 4.292 0.000) 4.421 3.387 ( -6.708 -10.617 0.000) 12.558 3.400 ( -4.339 5.902 0.000) 7.325 3.423 ( 2.455 -7.224 0.000) 7.630 3.645 ( -1.163 6.191 0.000) 6.299 3.766 ( -6.820 7.153 0.000) 9.883 3.998 ( 0.577 1.290 0.000) 1.413 4.006 ( 1.817 -5.846 0.000) 6.122 4.138 ( -9.723 -2.232 0.000) 9.976 4.197 ( 1.429 -8.372 0.000) 8.493 4.310 ( 6.849 -1.631 0.000) 7.041 4.476 ( -8.828 3.255 0.000) 9.409 4.507 ( 4.273 -4.060 0.000) 5.894 4.641 ( 0.841 -3.570 0.000) 3.668 4.849 ( 2.329 10.081 0.000) 10.347 5.455 ( 1.192 -15.085 0.000) 15.132 5.622 ( 3.173 9.709 0.000) 10.214 5.888 ( -8.256 -1.712 0.000) 8.432 6.086 ( 2.930 0.396 0.000) 2.957 6.200 ( -10.724 -14.539 0.000) 18.066 6.319 ( -9.844 -14.182 0.000) 17.264 6.438 ( 9.878 -11.988 0.000) 15.534 6.806 ( -7.516 -15.027 0.000) 16.802 6.894 ( 1.254 0.697 0.000) 1.435 7.014 ( 3.858 -15.476 0.000) 15.949 7.134 ( -7.186 -23.947 0.000) 25.002 7.702 ( -0.569 -0.441 0.000) 0.720 7.884 ( 4.218 -7.126 0.000) 8.280 8.484 ( -5.949 19.918 0.000) 20.788 8.491 ( 1.022 -1.017 0.000) 1.442 8.991 ( 0.256 -1.870 0.000) 1.888 9.226 ( -1.851 -9.258 0.000) 9.441 9.373 ( -9.981 -19.799 0.000) 22.173 9.454 ( -10.095 -22.020 0.000) 24.224 9.983 ( -0.039 -5.044 0.000) 5.044 10.221 ( -3.334 -4.390 0.000) 5.512 10.569 ( -3.169 0.500 0.000) 3.208 11.038 ( -5.834 2.180 0.000) 6.228 13.128 ( -3.755 -2.420 0.000) 4.467 13.247 ( 7.950 2.367 0.000) 8.295 14.140 ( 9.518 -0.125 0.000) 9.518 14.467 ( 4.602 6.456 0.000) 7.928 15.599 ( 9.681 -0.832 0.000) 9.716 15.905 ( 5.032 0.528 0.000) 5.060 16.007 ( 4.966 3.070 0.000) 5.838 16.371 ( -0.481 0.924 0.000) 1.042 16.429 ( 27.501 43.318 0.000) 51.311 16.506 ( -0.472 -0.808 0.000) 0.935 16.590 ( -0.021 -1.851 0.000) 1.851 17.815 ( -7.670 -3.064 0.000) 8.259 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 13.452 -15.155 0.000) 20.264 1.117 ( 14.974 -14.717 0.000) 20.995 1.707 ( 5.600 6.461 0.000) 8.550 1.760 ( 4.309 -6.544 0.000) 7.835 2.013 ( 6.980 -4.264 0.000) 8.180 2.062 ( 11.040 -2.759 0.000) 11.380 2.129 ( 10.771 -3.898 0.000) 11.455 2.162 ( 10.324 -8.442 0.000) 13.336 2.209 ( -2.586 -1.787 0.000) 3.144 2.418 ( -1.494 -0.068 0.000) 1.496 2.455 ( 0.575 -2.816 0.000) 2.874 2.470 ( -3.926 2.703 0.000) 4.766 2.625 ( -3.923 3.071 0.000) 4.982 2.688 ( 0.107 7.333 0.000) 7.334 2.697 ( -2.920 3.711 0.000) 4.722 2.782 ( -0.027 0.342 0.000) 0.343 2.881 ( -7.216 9.682 0.000) 12.076 2.913 ( -3.798 6.714 0.000) 7.714 2.935 ( -5.044 -0.427 0.000) 5.062 3.038 ( 9.257 -3.031 0.000) 9.741 3.047 ( 5.764 -0.306 0.000) 5.772 3.118 ( -0.197 4.633 0.000) 4.637 3.123 ( -1.296 2.713 0.000) 3.007 3.285 ( 1.903 -0.531 0.000) 1.976 3.493 ( -1.727 2.148 0.000) 2.756 3.554 ( 2.203 -4.590 0.000) 5.091 3.557 ( -4.774 0.363 0.000) 4.788 3.616 ( 3.041 -0.943 0.000) 3.184 3.940 ( -0.951 5.327 0.000) 5.412 4.086 ( -8.516 -0.260 0.000) 8.520 4.158 ( 1.584 -7.959 0.000) 8.115 4.313 ( -7.751 3.488 0.000) 8.500 4.365 ( -0.574 -7.854 0.000) 7.875 4.407 ( -1.655 -3.620 0.000) 3.980 4.630 ( 0.456 -6.724 0.000) 6.739 4.665 ( -2.274 1.023 0.000) 2.494 4.791 ( -3.435 -3.148 0.000) 4.660 5.462 ( 8.098 11.679 0.000) 14.211 5.753 ( -0.540 -13.720 0.000) 13.730 5.874 ( -6.810 -3.446 0.000) 7.632 6.131 ( -0.053 -3.634 0.000) 3.635 6.389 ( -0.659 -8.628 0.000) 8.653 6.666 ( -7.512 -27.926 0.000) 28.919 6.719 ( 7.964 -8.472 0.000) 11.628 6.898 ( 1.722 -0.041 0.000) 1.723 7.079 ( -7.183 -20.239 0.000) 21.475 7.355 ( 1.843 -15.588 0.000) 15.697 7.420 ( -4.172 -11.606 0.000) 12.333 7.617 ( -3.694 9.299 0.000) 10.006 8.098 ( 3.800 -11.087 0.000) 11.720 8.161 ( -4.382 6.556 0.000) 7.886 8.613 ( -3.150 -12.426 0.000) 12.819 9.030 ( -0.380 -1.924 0.000) 1.962 9.457 ( 0.155 -14.773 0.000) 14.774 9.672 ( -7.195 -18.566 0.000) 19.912 9.758 ( -7.333 -17.619 0.000) 19.084 10.098 ( -1.114 -6.663 0.000) 6.756 10.276 ( -4.099 -4.698 0.000) 6.235 10.522 ( -4.147 1.186 0.000) 4.313 10.957 ( -4.870 1.041 0.000) 4.980 13.176 ( 2.632 -2.392 0.000) 3.557 13.253 ( 5.458 2.462 0.000) 5.988 14.212 ( 7.079 0.104 0.000) 7.079 14.391 ( 3.115 4.952 0.000) 5.850 15.692 ( 7.879 -0.967 0.000) 7.938 15.923 ( 8.810 9.539 0.000) 12.985 15.925 ( 4.541 1.720 0.000) 4.856 16.148 ( 11.967 9.567 0.000) 15.321 16.345 ( -0.512 1.310 0.000) 1.406 16.527 ( -1.589 -1.695 0.000) 2.323 16.633 ( 0.088 -2.346 0.000) 2.348 17.733 ( -3.278 4.936 0.000) 5.926 ======================= Grid point 13 (9/75) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 11.896 -13.232 0.000) 17.793 1.487 ( 10.629 -9.953 0.000) 14.562 1.680 ( 4.932 -1.237 0.000) 5.085 1.929 ( 1.313 -7.199 0.000) 7.318 1.954 ( -1.231 6.457 0.000) 6.573 2.029 ( 0.267 4.691 0.000) 4.699 2.228 ( 2.223 -1.017 0.000) 2.445 2.260 ( 0.165 -2.705 0.000) 2.710 2.336 ( -3.573 -2.841 0.000) 4.565 2.433 ( 0.692 -1.328 0.000) 1.497 2.476 ( -5.327 8.206 0.000) 9.784 2.511 ( -1.948 5.753 0.000) 6.074 2.545 ( -2.734 0.028 0.000) 2.734 2.566 ( -2.283 3.400 0.000) 4.096 2.632 ( 13.106 -2.976 0.000) 13.440 2.735 ( 2.429 2.832 0.000) 3.731 2.778 ( 0.551 0.921 0.000) 1.073 2.844 ( 6.655 -2.053 0.000) 6.964 2.881 ( -5.148 0.941 0.000) 5.234 2.972 ( -2.754 3.387 0.000) 4.366 3.022 ( 2.783 5.540 0.000) 6.199 3.128 ( 2.883 -2.356 0.000) 3.723 3.196 ( 8.979 -1.739 0.000) 9.146 3.327 ( 2.253 1.851 0.000) 2.916 3.440 ( -4.766 2.787 0.000) 5.521 3.497 ( 6.643 -5.079 0.000) 8.362 3.693 ( 0.883 0.950 0.000) 1.297 3.730 ( 5.260 -2.568 0.000) 5.853 3.783 ( -1.122 5.903 0.000) 6.008 4.015 ( -4.396 0.773 0.000) 4.463 4.205 ( -7.249 -0.242 0.000) 7.253 4.324 ( 0.961 -7.650 0.000) 7.711 4.445 ( -4.086 -2.154 0.000) 4.619 4.468 ( -2.994 -4.733 0.000) 5.600 4.616 ( -6.275 -0.511 0.000) 6.296 4.765 ( -2.280 -7.611 0.000) 7.945 4.835 ( -5.833 -4.485 0.000) 7.358 5.309 ( 8.843 11.855 0.000) 14.790 5.905 ( -2.972 -4.035 0.000) 5.011 5.947 ( -1.803 -7.718 0.000) 7.925 6.210 ( -1.771 -4.859 0.000) 5.171 6.522 ( 2.095 -4.453 0.000) 4.921 6.866 ( 2.942 -2.162 0.000) 3.651 6.940 ( 2.241 -2.360 0.000) 3.254 7.142 ( -2.851 -23.611 0.000) 23.782 7.348 ( -3.844 12.144 0.000) 12.738 7.387 ( -2.232 -12.170 0.000) 12.373 7.552 ( -2.599 -9.574 0.000) 9.920 7.626 ( -1.129 -10.940 0.000) 10.998 8.116 ( -1.273 -1.703 0.000) 2.127 8.343 ( 2.864 -10.284 0.000) 10.676 8.861 ( -4.923 -15.049 0.000) 15.833 9.054 ( -0.773 -1.099 0.000) 1.344 9.755 ( 1.976 -14.049 0.000) 14.187 9.949 ( -3.866 -14.560 0.000) 15.065 10.008 ( -2.603 -12.501 0.000) 12.769 10.193 ( -2.523 -4.881 0.000) 5.494 10.334 ( -2.549 -3.942 0.000) 4.695 10.456 ( -4.429 1.722 0.000) 4.752 10.931 ( -2.563 -1.617 0.000) 3.030 13.197 ( 9.907 5.932 0.000) 11.547 13.297 ( -0.713 -4.828 0.000) 4.880 14.250 ( 3.310 0.578 0.000) 3.360 14.326 ( -0.867 2.846 0.000) 2.976 15.763 ( 4.987 -0.739 0.000) 5.041 15.869 ( 5.387 2.479 0.000) 5.930 15.912 ( 2.803 2.916 0.000) 4.045 16.082 ( 5.533 6.408 0.000) 8.466 16.316 ( -0.722 1.073 0.000) 1.294 16.541 ( -1.666 -1.258 0.000) 2.088 16.674 ( 0.233 -1.684 0.000) 1.700 17.611 ( -0.949 5.252 0.000) 5.337 ======================= Grid point 14 (10/75) ======================= q-point: ( 0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 2.737 1.349 0.000) 3.051 1.799 ( 1.902 -2.415 0.000) 3.074 1.799 ( 2.344 -2.599 0.000) 3.500 1.829 ( 0.233 4.075 0.000) 4.081 1.928 ( 4.003 -0.977 0.000) 4.120 2.110 ( 0.681 -6.263 0.000) 6.300 2.138 ( -2.968 5.053 0.000) 5.860 2.264 ( 0.791 3.016 0.000) 3.118 2.337 ( 2.322 0.251 0.000) 2.335 2.365 ( -0.379 -1.220 0.000) 1.277 2.387 ( -0.363 2.229 0.000) 2.258 2.521 ( -2.267 -0.386 0.000) 2.300 2.533 ( -4.551 -0.569 0.000) 4.586 2.536 ( 4.460 -3.023 0.000) 5.388 2.667 ( 1.950 1.714 0.000) 2.596 2.731 ( -0.696 3.543 0.000) 3.610 2.745 ( 6.803 0.250 0.000) 6.808 2.839 ( -2.898 -0.262 0.000) 2.910 2.861 ( -1.180 -1.027 0.000) 1.564 2.947 ( -0.454 2.883 0.000) 2.919 3.012 ( 2.302 2.506 0.000) 3.403 3.158 ( -1.311 0.424 0.000) 1.377 3.209 ( 1.749 3.448 0.000) 3.867 3.411 ( 0.992 -1.678 0.000) 1.949 3.426 ( 0.023 7.193 0.000) 7.193 3.496 ( 8.290 -2.738 0.000) 8.731 3.646 ( 3.291 1.168 0.000) 3.492 3.741 ( 1.422 -0.618 0.000) 1.550 3.786 ( 4.285 0.850 0.000) 4.369 4.022 ( 2.085 -1.545 0.000) 2.595 4.233 ( 2.998 -3.647 0.000) 4.722 4.408 ( -4.722 -1.786 0.000) 5.048 4.426 ( -7.456 -1.897 0.000) 7.694 4.547 ( 2.497 -4.439 0.000) 5.093 4.586 ( -7.420 -2.029 0.000) 7.692 4.853 ( -7.419 -3.234 0.000) 8.094 4.868 ( -5.049 -6.188 0.000) 7.987 5.147 ( 5.558 11.507 0.000) 12.779 5.969 ( 1.415 -2.918 0.000) 3.243 6.034 ( -0.959 -2.958 0.000) 3.110 6.264 ( -3.328 -2.469 0.000) 4.144 6.583 ( 0.662 -0.376 0.000) 0.762 6.911 ( 0.698 -1.243 0.000) 1.426 6.966 ( -0.352 0.941 0.000) 1.005 7.162 ( -0.734 4.148 0.000) 4.212 7.441 ( -1.507 -6.214 0.000) 6.394 7.481 ( 1.539 -3.379 0.000) 3.713 7.729 ( -1.597 -6.115 0.000) 6.320 7.790 ( -0.232 -7.529 0.000) 7.533 8.149 ( 0.337 -1.506 0.000) 1.543 8.495 ( 1.266 -2.918 0.000) 3.181 9.049 ( -5.017 -8.019 0.000) 9.459 9.065 ( -0.348 -0.726 0.000) 0.806 9.969 ( 2.082 -4.699 0.000) 5.140 10.141 ( -1.241 -6.924 0.000) 7.034 10.169 ( 0.622 -4.390 0.000) 4.434 10.271 ( 0.267 -4.856 0.000) 4.863 10.372 ( -1.694 -1.976 0.000) 2.602 10.407 ( -2.598 -0.934 0.000) 2.760 10.958 ( -0.765 -1.838 0.000) 1.991 13.158 ( 7.274 5.146 0.000) 8.911 13.375 ( 1.280 -2.510 0.000) 2.818 14.240 ( -2.453 0.964 0.000) 2.636 14.263 ( -2.696 2.307 0.000) 3.548 15.797 ( 2.591 1.218 0.000) 2.863 15.866 ( 0.147 2.440 0.000) 2.444 15.893 ( 2.672 -0.464 0.000) 2.712 15.986 ( 1.446 6.236 0.000) 6.401 16.296 ( -0.831 0.194 0.000) 0.853 16.553 ( -0.861 -1.193 0.000) 1.471 16.698 ( 0.316 -0.514 0.000) 0.604 17.532 ( -0.078 2.305 0.000) 2.307 ======================= Grid point 15 (11/75) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -4.485 14.082 0.000) 14.779 1.542 ( 0.993 5.447 0.000) 5.536 1.690 ( -5.587 14.302 0.000) 15.355 1.849 ( 0.735 -4.380 0.000) 4.441 2.015 ( 2.303 -0.081 0.000) 2.304 2.123 ( 4.824 2.234 0.000) 5.316 2.249 ( 0.184 -6.005 0.000) 6.007 2.263 ( 1.130 -3.951 0.000) 4.109 2.348 ( 2.144 0.759 0.000) 2.274 2.399 ( -2.917 -1.403 0.000) 3.236 2.438 ( 2.063 -4.483 0.000) 4.935 2.483 ( -0.837 5.966 0.000) 6.024 2.514 ( -0.119 1.695 0.000) 1.699 2.559 ( 0.531 -0.205 0.000) 0.569 2.666 ( 3.561 -0.344 0.000) 3.577 2.730 ( 0.038 -3.894 0.000) 3.894 2.787 ( 4.782 2.667 0.000) 5.476 2.819 ( -1.586 7.128 0.000) 7.303 2.829 ( -3.189 -1.334 0.000) 3.457 2.922 ( -1.135 -1.299 0.000) 1.725 2.969 ( 1.600 -3.697 0.000) 4.029 3.084 ( -5.962 2.778 0.000) 6.578 3.114 ( -2.985 1.434 0.000) 3.312 3.326 ( 3.552 1.898 0.000) 4.027 3.488 ( -3.378 5.052 0.000) 6.078 3.492 ( 3.364 -3.866 0.000) 5.124 3.718 ( 2.613 1.429 0.000) 2.978 3.776 ( 3.824 3.609 0.000) 5.258 3.823 ( 10.860 -4.849 0.000) 11.893 4.134 ( 10.458 -4.037 0.000) 11.210 4.272 ( -7.395 -0.947 0.000) 7.456 4.354 ( -5.022 2.449 0.000) 5.588 4.457 ( 3.811 -2.992 0.000) 4.846 4.557 ( -9.080 -2.036 0.000) 9.305 4.624 ( 4.298 0.550 0.000) 4.333 4.838 ( -6.927 -1.676 0.000) 7.127 4.879 ( -4.924 4.603 0.000) 6.741 5.015 ( -0.255 -0.254 0.000) 0.360 6.029 ( 4.153 -0.773 0.000) 4.224 6.050 ( -0.055 1.014 0.000) 1.016 6.243 ( -3.765 1.261 0.000) 3.970 6.546 ( -1.034 3.713 0.000) 3.854 6.881 ( -0.520 4.013 0.000) 4.046 6.927 ( -2.134 2.342 0.000) 3.168 7.207 ( 1.339 -8.355 0.000) 8.462 7.446 ( 0.997 2.610 0.000) 2.794 7.504 ( 0.154 3.675 0.000) 3.678 7.744 ( -0.729 2.988 0.000) 3.075 7.843 ( 2.353 4.438 0.000) 5.023 8.168 ( 1.042 0.123 0.000) 1.049 8.463 ( -0.396 6.485 0.000) 6.497 9.071 ( -3.001 2.099 0.000) 3.662 9.075 ( 0.168 -0.264 0.000) 0.313 9.936 ( -0.171 7.979 0.000) 7.981 10.184 ( 1.250 2.100 0.000) 2.444 10.198 ( 1.385 1.669 0.000) 2.169 10.329 ( 1.816 1.771 0.000) 2.537 10.422 ( 2.805 -4.037 0.000) 4.916 10.465 ( 0.497 -4.597 0.000) 4.624 10.966 ( -1.017 0.423 0.000) 1.101 13.128 ( 5.132 3.371 0.000) 6.140 13.407 ( 2.371 0.846 0.000) 2.518 14.172 ( -8.198 1.163 0.000) 8.280 14.190 ( -2.751 3.156 0.000) 4.186 15.732 ( -0.902 5.286 0.000) 5.362 15.833 ( -0.218 7.063 0.000) 7.066 15.853 ( -0.410 -0.406 0.000) 0.577 15.954 ( -0.410 -1.688 0.000) 1.738 16.297 ( -0.488 -0.906 0.000) 1.029 16.572 ( 0.164 -0.972 0.000) 0.986 16.698 ( 0.215 0.761 0.000) 0.791 17.529 ( -0.155 -2.302 0.000) 2.307 ======================= Grid point 16 (12/75) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -3.127 16.864 0.000) 17.152 1.251 ( -1.792 20.426 0.000) 20.504 1.546 ( -2.709 0.966 0.000) 2.876 1.868 ( -0.964 9.566 0.000) 9.615 1.965 ( 0.426 -5.850 0.000) 5.865 2.095 ( -6.884 23.325 0.000) 24.319 2.155 ( 4.754 8.127 0.000) 9.416 2.222 ( 0.930 6.317 0.000) 6.385 2.265 ( 0.350 2.739 0.000) 2.762 2.439 ( 0.225 -5.965 0.000) 5.970 2.442 ( -1.383 -6.174 0.000) 6.327 2.465 ( -0.479 2.335 0.000) 2.384 2.556 ( 1.024 -6.375 0.000) 6.457 2.607 ( -0.132 -3.719 0.000) 3.722 2.710 ( -1.287 -0.553 0.000) 1.401 2.776 ( 2.512 -5.347 0.000) 5.908 2.777 ( 0.598 -0.007 0.000) 0.598 2.864 ( -2.750 -5.049 0.000) 5.749 2.892 ( 5.524 -6.707 0.000) 8.689 2.972 ( 0.968 -3.315 0.000) 3.453 3.026 ( -3.176 0.603 0.000) 3.233 3.070 ( -1.891 0.582 0.000) 1.979 3.122 ( 5.121 -6.486 0.000) 8.264 3.254 ( -3.717 4.079 0.000) 5.518 3.474 ( 1.589 -3.661 0.000) 3.991 3.590 ( 1.110 -3.231 0.000) 3.416 3.669 ( 1.856 2.387 0.000) 3.024 3.723 ( 3.541 4.043 0.000) 5.374 3.993 ( 9.936 -2.103 0.000) 10.157 4.187 ( -11.000 0.625 0.000) 11.018 4.240 ( -2.209 6.140 0.000) 6.525 4.300 ( 11.371 -2.379 0.000) 11.617 4.503 ( -10.018 -1.504 0.000) 10.130 4.535 ( 2.775 -0.348 0.000) 2.796 4.585 ( 3.703 6.811 0.000) 7.753 4.674 ( -4.934 9.491 0.000) 10.697 4.811 ( -3.058 0.031 0.000) 3.058 5.120 ( -1.879 -9.398 0.000) 9.584 5.972 ( -0.042 7.984 0.000) 7.984 6.065 ( 4.564 0.940 0.000) 4.660 6.170 ( -3.025 3.050 0.000) 4.296 6.450 ( -1.029 4.387 0.000) 4.506 6.753 ( -1.860 8.338 0.000) 8.543 6.871 ( -0.991 1.402 0.000) 1.717 7.256 ( 2.617 17.663 0.000) 17.856 7.446 ( 1.106 -13.750 0.000) 13.795 7.477 ( 0.778 0.250 0.000) 0.818 7.600 ( -1.252 10.870 0.000) 10.942 7.649 ( 1.739 16.951 0.000) 17.040 8.170 ( 0.893 -0.109 0.000) 0.900 8.264 ( -1.004 12.545 0.000) 12.585 8.936 ( -0.011 9.920 0.000) 9.920 9.070 ( 0.157 1.120 0.000) 1.131 9.718 ( -0.336 13.336 0.000) 13.340 10.085 ( 2.287 9.649 0.000) 9.916 10.140 ( 2.022 5.454 0.000) 5.817 10.258 ( 0.317 6.071 0.000) 6.080 10.542 ( 8.880 -3.017 0.000) 9.378 10.546 ( 0.686 -2.960 0.000) 3.038 10.929 ( -3.947 1.072 0.000) 4.090 13.116 ( 3.124 1.587 0.000) 3.504 13.387 ( 2.355 3.140 0.000) 3.925 14.068 ( -8.444 2.072 0.000) 8.694 14.096 ( -3.909 3.358 0.000) 5.153 15.613 ( -2.029 5.348 0.000) 5.720 15.687 ( -2.408 6.667 0.000) 7.089 15.854 ( -0.630 -0.039 0.000) 0.632 15.975 ( -0.891 -0.864 0.000) 1.241 16.320 ( -0.085 -1.601 0.000) 1.603 16.582 ( 0.459 0.450 0.000) 0.643 16.674 ( 0.054 1.837 0.000) 1.838 17.619 ( -0.131 -7.015 0.000) 7.016 ======================= Grid point 17 (13/75) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -0.000 21.689 0.000) 21.689 0.842 ( -0.000 19.809 0.000) 19.809 1.346 ( -0.000 25.924 0.000) 25.924 1.686 ( -0.000 8.592 0.000) 8.592 1.720 ( -0.000 2.716 0.000) 2.716 1.940 ( -0.000 11.856 0.000) 11.856 2.043 ( -0.000 2.279 0.000) 2.279 2.126 ( -0.000 0.136 0.000) 0.136 2.258 ( -0.000 0.352 0.000) 0.352 2.387 ( -0.000 4.729 0.000) 4.729 2.544 ( 0.000 -4.016 0.000) 4.016 2.558 ( 0.000 -5.787 0.000) 5.787 2.681 ( 0.000 -3.775 0.000) 3.775 2.703 ( 0.000 -7.598 0.000) 7.598 2.731 ( 0.000 -1.558 0.000) 1.558 2.779 ( 0.000 -1.069 0.000) 1.069 2.854 ( -0.000 5.575 0.000) 5.575 2.906 ( -0.000 0.633 0.000) 0.633 2.985 ( 0.000 -6.549 0.000) 6.549 3.039 ( 0.000 -2.613 0.000) 2.613 3.088 ( 0.000 -4.692 0.000) 4.692 3.100 ( 0.000 -5.315 0.000) 5.315 3.168 ( 0.000 -5.281 0.000) 5.281 3.346 ( 0.000 -9.804 0.000) 9.804 3.550 ( -0.000 6.498 0.000) 6.498 3.580 ( 0.000 -5.778 0.000) 5.778 3.691 ( 0.000 -2.919 0.000) 2.919 3.766 ( 0.000 -5.649 0.000) 5.649 4.064 ( -0.000 1.167 0.000) 1.167 4.078 ( -0.000 2.807 0.000) 2.807 4.085 ( -0.000 8.579 0.000) 8.579 4.399 ( 0.000 -0.458 0.000) 0.458 4.445 ( -0.000 0.207 0.000) 0.207 4.449 ( -0.000 9.070 0.000) 9.070 4.471 ( -0.000 8.251 0.000) 8.251 4.530 ( -0.000 1.597 0.000) 1.597 4.777 ( -0.000 2.550 0.000) 2.550 5.325 ( 0.000 -12.592 0.000) 12.592 5.732 ( -0.000 16.073 0.000) 16.073 6.066 ( -0.000 1.624 0.000) 1.624 6.086 ( -0.000 3.522 0.000) 3.522 6.383 ( -0.000 2.503 0.000) 2.503 6.545 ( -0.000 12.058 0.000) 12.058 6.859 ( 0.000 -0.467 0.000) 0.467 6.876 ( -0.000 21.880 0.000) 21.880 7.257 ( -0.000 19.855 0.000) 19.855 7.265 ( -0.000 21.625 0.000) 21.625 7.538 ( 0.000 -2.167 0.000) 2.167 7.671 ( 0.000 -6.832 0.000) 6.832 8.013 ( -0.000 12.078 0.000) 12.078 8.249 ( 0.000 -9.914 0.000) 9.914 8.722 ( -0.000 11.585 0.000) 11.585 9.035 ( -0.000 2.480 0.000) 2.480 9.453 ( -0.000 13.278 0.000) 13.278 9.860 ( -0.000 14.708 0.000) 14.708 10.038 ( -0.000 6.083 0.000) 6.083 10.119 ( -0.000 7.902 0.000) 7.902 10.589 ( 0.000 -1.364 0.000) 1.364 10.676 ( 0.000 -4.037 0.000) 4.037 10.867 ( -0.000 1.514 0.000) 1.514 13.117 ( 0.000 -0.223 0.000) 0.223 13.330 ( -0.000 3.790 0.000) 3.790 13.972 ( -0.000 2.786 0.000) 2.786 14.014 ( -0.000 2.803 0.000) 2.803 15.510 ( -0.000 4.040 0.000) 4.040 15.550 ( -0.000 5.607 0.000) 5.607 15.846 ( -0.000 0.352 0.000) 0.352 15.976 ( -0.000 0.137 0.000) 0.137 16.352 ( 0.000 -1.608 0.000) 1.608 16.560 ( -0.000 1.971 0.000) 1.971 16.632 ( -0.000 2.351 0.000) 2.351 17.778 ( 0.000 -8.867 0.000) 8.867 ======================= Grid point 20 (14/75) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 20.441 0.000 0.000) 20.441 0.744 ( 21.861 0.000 0.000) 21.861 1.644 ( 7.453 0.000 0.000) 7.453 1.713 ( 48.514 0.000 0.000) 48.514 1.878 ( 13.185 0.000 0.000) 13.185 2.006 ( 6.233 0.000 0.000) 6.233 2.039 ( 9.045 0.000 0.000) 9.045 2.165 ( -5.029 -0.000 0.000) 5.029 2.206 ( 0.188 0.000 0.000) 0.188 2.331 ( 1.956 0.000 0.000) 1.956 2.455 ( -5.632 -0.000 0.000) 5.632 2.545 ( -5.267 -0.000 0.000) 5.267 2.680 ( -2.213 -0.000 0.000) 2.213 2.758 ( 3.031 0.000 0.000) 3.031 2.808 ( 0.271 0.000 0.000) 0.271 2.847 ( 1.382 0.000 0.000) 1.382 2.883 ( 13.417 0.000 0.000) 13.417 2.886 ( -4.950 -0.000 0.000) 4.950 3.079 ( -8.533 -0.000 0.000) 8.533 3.084 ( -7.216 -0.000 0.000) 7.216 3.094 ( 0.641 0.000 0.000) 0.641 3.193 ( -5.205 -0.000 0.000) 5.205 3.223 ( 2.934 0.000 0.000) 2.934 3.239 ( -2.825 -0.000 0.000) 2.825 3.372 ( 5.818 0.000 0.000) 5.818 3.454 ( -2.038 -0.000 0.000) 2.038 3.726 ( 0.826 0.000 0.000) 0.826 3.807 ( -9.757 -0.000 0.000) 9.757 3.925 ( 2.804 0.000 0.000) 2.804 3.959 ( -9.758 -0.000 0.000) 9.758 4.060 ( -1.206 -0.000 0.000) 1.206 4.151 ( 5.670 0.000 0.000) 5.670 4.297 ( -3.783 -0.000 0.000) 3.783 4.480 ( -5.602 -0.000 0.000) 5.602 4.487 ( 0.026 0.000 0.000) 0.026 4.582 ( -1.641 -0.000 0.000) 1.641 5.003 ( -14.838 -0.000 0.000) 14.838 5.200 ( -2.895 -0.000 0.000) 2.895 5.717 ( 0.048 0.000 0.000) 0.048 5.789 ( -10.107 -0.000 0.000) 10.107 5.952 ( -12.936 -0.000 0.000) 12.936 5.997 ( -12.474 -0.000 0.000) 12.474 6.205 ( 7.274 0.000 0.000) 7.274 6.362 ( 13.116 0.000 0.000) 13.116 6.566 ( 6.431 0.000 0.000) 6.431 6.855 ( 2.366 0.000 0.000) 2.366 6.912 ( 1.331 0.000 0.000) 1.331 6.979 ( 7.987 0.000 0.000) 7.987 7.688 ( -0.615 -0.000 0.000) 0.615 7.850 ( 4.474 0.000 0.000) 4.474 8.551 ( 2.347 0.000 0.000) 2.347 8.823 ( 0.994 0.000 0.000) 0.994 8.842 ( -22.814 -0.000 0.000) 22.814 8.976 ( 0.391 0.000 0.000) 0.391 9.156 ( -0.235 -0.000 0.000) 0.235 9.175 ( 0.261 0.000 0.000) 0.261 9.936 ( 0.646 0.000 0.000) 0.646 10.161 ( -2.101 -0.000 0.000) 2.101 10.543 ( -4.108 -0.000 0.000) 4.108 10.994 ( -8.254 -0.000 0.000) 8.254 13.063 ( -3.088 -0.000 0.000) 3.088 13.370 ( 12.803 0.000 0.000) 12.803 14.221 ( 8.959 0.000 0.000) 8.959 14.520 ( -2.623 -0.000 0.000) 2.623 15.679 ( 10.198 0.000 0.000) 10.198 15.965 ( 7.265 0.000 0.000) 7.265 16.077 ( 6.841 0.000 0.000) 6.841 16.376 ( -0.663 -0.000 0.000) 0.663 16.483 ( -0.737 -0.000 0.000) 0.737 16.570 ( -0.083 -0.000 0.000) 0.083 17.332 ( -13.605 -0.000 0.000) 13.605 17.443 ( 0.345 0.000 0.000) 0.345 ======================= Grid point 21 (15/75) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 17.855 -10.156 0.000) 20.542 1.027 ( 19.732 -9.481 0.000) 21.892 1.727 ( 6.925 -2.195 0.000) 7.265 1.935 ( 8.248 9.864 0.000) 12.858 2.033 ( 14.137 -2.779 0.000) 14.408 2.120 ( 5.954 -1.807 0.000) 6.222 2.135 ( -6.015 -2.006 0.000) 6.340 2.149 ( 22.719 -2.143 0.000) 22.820 2.198 ( 6.057 0.803 0.000) 6.110 2.375 ( 4.950 -5.341 0.000) 7.282 2.446 ( 4.052 -0.076 0.000) 4.052 2.480 ( -4.703 1.951 0.000) 5.092 2.640 ( -3.768 2.200 0.000) 4.363 2.764 ( 1.677 3.499 0.000) 3.880 2.785 ( -1.508 0.549 0.000) 1.605 2.817 ( 1.756 4.634 0.000) 4.955 2.872 ( -4.307 -1.121 0.000) 4.451 2.930 ( -6.376 3.270 0.000) 7.166 2.961 ( -5.669 3.118 0.000) 6.470 3.080 ( 2.333 0.927 0.000) 2.511 3.085 ( 10.236 -1.883 0.000) 10.408 3.183 ( 4.916 0.408 0.000) 4.933 3.190 ( -1.410 2.314 0.000) 2.710 3.339 ( -1.311 3.360 0.000) 3.606 3.386 ( 4.596 -6.491 0.000) 7.953 3.495 ( 5.138 -4.896 0.000) 7.097 3.625 ( -1.863 6.870 0.000) 7.119 3.670 ( -3.278 4.447 0.000) 5.524 3.957 ( -8.407 -5.368 0.000) 9.975 4.024 ( 0.720 -6.365 0.000) 6.405 4.031 ( 0.501 3.403 0.000) 3.440 4.247 ( 3.179 -5.040 0.000) 5.959 4.253 ( -12.291 -0.718 0.000) 12.312 4.377 ( -2.615 2.996 0.000) 3.976 4.507 ( -4.461 -4.155 0.000) 6.096 4.597 ( -7.098 -3.377 0.000) 7.861 4.749 ( -13.219 5.270 0.000) 14.231 5.445 ( -2.072 -17.875 0.000) 17.994 5.687 ( 2.634 3.722 0.000) 4.559 5.743 ( -6.621 -2.803 0.000) 7.190 6.003 ( -11.638 -19.575 0.000) 22.774 6.140 ( -10.099 -19.224 0.000) 21.715 6.151 ( 4.362 5.761 0.000) 7.226 6.621 ( 11.201 -9.780 0.000) 14.870 6.760 ( 2.122 -10.608 0.000) 10.818 6.918 ( 1.534 0.503 0.000) 1.614 7.009 ( -1.441 -15.370 0.000) 15.437 7.163 ( 4.340 -11.674 0.000) 12.455 7.679 ( -2.226 0.982 0.000) 2.433 7.954 ( 3.810 -6.807 0.000) 7.800 8.340 ( -10.768 17.125 0.000) 20.229 8.515 ( 1.088 1.969 0.000) 2.249 8.994 ( -0.106 -1.480 0.000) 1.484 9.151 ( -5.666 -17.895 0.000) 18.770 9.274 ( -1.896 -13.327 0.000) 13.461 9.365 ( -2.641 -16.491 0.000) 16.701 9.986 ( 0.519 -4.271 0.000) 4.303 10.169 ( -3.284 -2.944 0.000) 4.410 10.501 ( -4.572 0.548 0.000) 4.604 10.919 ( -7.233 0.455 0.000) 7.248 13.086 ( -0.470 -3.821 0.000) 3.849 13.448 ( 14.911 4.244 0.000) 15.503 14.281 ( 6.766 0.680 0.000) 6.800 14.462 ( -4.149 2.734 0.000) 4.969 15.756 ( 7.986 0.228 0.000) 7.989 16.013 ( 7.534 1.788 0.000) 7.744 16.108 ( 7.150 3.809 0.000) 8.102 16.361 ( -0.818 0.864 0.000) 1.189 16.487 ( -0.855 -0.810 0.000) 1.177 16.590 ( 0.005 -1.952 0.000) 1.952 16.688 ( 5.411 31.420 0.000) 31.883 17.678 ( -7.882 -7.257 0.000) 10.714 ======================= Grid point 22 (16/75) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 14.795 -12.498 0.000) 19.367 1.387 ( 16.545 -11.031 0.000) 19.885 1.811 ( 6.780 8.465 0.000) 10.846 1.841 ( 4.766 -4.361 0.000) 6.460 2.064 ( -3.573 5.995 0.000) 6.979 2.101 ( -2.131 0.581 0.000) 2.209 2.158 ( -8.296 -2.245 0.000) 8.594 2.205 ( 5.662 -2.738 0.000) 6.289 2.310 ( 8.566 -2.267 0.000) 8.861 2.423 ( -0.593 0.201 0.000) 0.626 2.468 ( -0.084 0.035 0.000) 0.091 2.537 ( -6.246 3.232 0.000) 7.033 2.647 ( 0.325 6.335 0.000) 6.343 2.699 ( 0.852 8.110 0.000) 8.154 2.715 ( 16.509 -1.709 0.000) 16.597 2.785 ( 0.402 -0.463 0.000) 0.613 2.806 ( 0.336 2.967 0.000) 2.986 2.843 ( -4.709 -0.146 0.000) 4.712 2.886 ( 5.905 -0.025 0.000) 5.905 3.076 ( -2.248 1.250 0.000) 2.573 3.077 ( -0.612 9.051 0.000) 9.072 3.174 ( 6.380 0.698 0.000) 6.418 3.232 ( 10.992 -3.286 0.000) 11.472 3.391 ( 8.066 -0.985 0.000) 8.126 3.466 ( -5.044 4.286 0.000) 6.619 3.472 ( 1.048 -0.166 0.000) 1.061 3.663 ( 9.483 -7.306 0.000) 11.971 3.732 ( 9.285 -3.708 0.000) 9.998 3.909 ( -4.107 6.002 0.000) 7.272 3.984 ( -1.589 0.091 0.000) 1.592 4.130 ( -10.015 0.493 0.000) 10.027 4.165 ( -0.838 -8.292 0.000) 8.334 4.348 ( -7.435 -2.184 0.000) 7.749 4.359 ( -0.236 -4.858 0.000) 4.864 4.524 ( -14.259 0.190 0.000) 14.260 4.578 ( -6.279 -7.925 0.000) 10.111 4.658 ( -12.088 -5.460 0.000) 13.264 5.612 ( 7.806 9.295 0.000) 12.138 5.727 ( -2.172 -13.055 0.000) 13.235 5.784 ( -2.021 -5.137 0.000) 5.520 6.112 ( -2.636 -1.322 0.000) 2.949 6.352 ( -3.483 -17.090 0.000) 17.442 6.557 ( -5.302 -30.715 0.000) 31.169 6.844 ( 6.391 -4.762 0.000) 7.970 6.925 ( 1.414 -0.409 0.000) 1.472 7.015 ( -0.095 -16.933 0.000) 16.933 7.325 ( -3.659 -17.516 0.000) 17.894 7.405 ( 0.869 -9.364 0.000) 9.404 7.539 ( -5.065 10.445 0.000) 11.608 8.091 ( -3.486 2.146 0.000) 4.094 8.156 ( 2.851 -10.772 0.000) 11.143 8.572 ( -1.815 -8.692 0.000) 8.879 9.021 ( -0.681 -1.534 0.000) 1.678 9.460 ( 0.262 -17.358 0.000) 17.360 9.577 ( -3.950 -18.958 0.000) 19.365 9.680 ( -2.670 -17.936 0.000) 18.134 10.079 ( -1.231 -4.928 0.000) 5.080 10.221 ( -2.529 -5.097 0.000) 5.690 10.446 ( -4.509 1.225 0.000) 4.673 10.873 ( -4.471 -1.167 0.000) 4.621 13.185 ( 0.722 -5.827 0.000) 5.872 13.453 ( 14.740 8.250 0.000) 16.891 14.304 ( 3.262 1.764 0.000) 3.709 14.360 ( -5.239 3.028 0.000) 6.051 15.803 ( 4.845 0.395 0.000) 4.861 16.017 ( 6.020 3.813 0.000) 7.126 16.026 ( 4.513 8.592 0.000) 9.705 16.329 ( 8.106 13.571 0.000) 15.807 16.331 ( -1.209 1.280 0.000) 1.761 16.502 ( -1.299 -1.178 0.000) 1.753 16.636 ( 0.221 -2.459 0.000) 2.469 17.667 ( -4.075 1.444 0.000) 4.324 ======================= Grid point 23 (17/75) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 7.995 -1.264 0.000) 8.095 1.688 ( 11.136 -11.062 0.000) 15.697 1.768 ( 4.357 -0.066 0.000) 4.357 1.933 ( -0.020 2.411 0.000) 2.411 1.940 ( 0.481 0.421 0.000) 0.639 2.042 ( -0.089 1.267 0.000) 1.270 2.163 ( -7.472 -6.086 0.000) 9.637 2.247 ( -1.396 -1.859 0.000) 2.324 2.347 ( 0.301 8.514 0.000) 8.519 2.440 ( 1.024 1.492 0.000) 1.810 2.445 ( -3.489 0.810 0.000) 3.582 2.491 ( 3.243 -2.275 0.000) 3.961 2.500 ( 0.128 1.814 0.000) 1.819 2.548 ( -0.052 5.750 0.000) 5.750 2.734 ( 0.771 3.952 0.000) 4.027 2.788 ( 4.811 -2.068 0.000) 5.237 2.789 ( 0.609 1.224 0.000) 1.368 2.816 ( -1.298 -0.257 0.000) 1.323 2.871 ( -2.044 5.496 0.000) 5.864 3.002 ( -3.771 3.697 0.000) 5.280 3.099 ( 8.848 1.702 0.000) 9.010 3.199 ( 3.586 3.407 0.000) 4.946 3.300 ( 1.552 3.918 0.000) 4.214 3.383 ( -1.941 -0.716 0.000) 2.069 3.470 ( 18.183 -7.105 0.000) 19.522 3.648 ( -1.504 8.429 0.000) 8.562 3.677 ( 10.470 -2.381 0.000) 10.737 3.769 ( -3.422 4.729 0.000) 5.837 3.845 ( 7.975 -0.168 0.000) 7.977 4.002 ( 2.992 -2.657 0.000) 4.001 4.166 ( 2.412 -5.413 0.000) 5.926 4.288 ( -5.575 -5.780 0.000) 8.031 4.300 ( -10.271 -2.682 0.000) 10.615 4.440 ( -13.783 -3.650 0.000) 14.258 4.464 ( 3.306 -6.266 0.000) 7.085 4.670 ( -13.211 -6.461 0.000) 14.706 4.682 ( -6.976 -8.033 0.000) 10.640 5.452 ( 6.844 13.626 0.000) 15.248 5.894 ( 1.999 -5.789 0.000) 6.125 5.915 ( -1.680 -8.306 0.000) 8.474 6.147 ( -5.454 -5.204 0.000) 7.538 6.547 ( 0.822 -5.144 0.000) 5.209 6.901 ( 1.256 -0.194 0.000) 1.271 6.968 ( 1.014 -1.035 0.000) 1.449 7.094 ( -2.632 -25.630 0.000) 25.764 7.293 ( -2.464 9.849 0.000) 10.152 7.390 ( 2.253 -17.217 0.000) 17.363 7.510 ( -2.383 -6.116 0.000) 6.564 7.597 ( -1.960 -11.581 0.000) 11.746 8.104 ( -0.228 -2.919 0.000) 2.928 8.384 ( 1.839 -9.639 0.000) 9.812 8.778 ( -4.198 -13.627 0.000) 14.259 9.041 ( -0.623 -1.245 0.000) 1.392 9.796 ( 2.831 -14.925 0.000) 15.191 9.893 ( -2.846 -16.152 0.000) 16.401 9.987 ( -0.386 -14.679 0.000) 14.684 10.154 ( -2.001 -4.951 0.000) 5.340 10.303 ( -0.982 -4.270 0.000) 4.381 10.383 ( -3.718 1.294 0.000) 3.937 10.894 ( -1.713 -3.349 0.000) 3.761 13.301 ( 0.829 -4.871 0.000) 4.941 13.389 ( 11.352 9.145 0.000) 14.577 14.236 ( -5.960 2.382 0.000) 6.418 14.303 ( 0.708 2.365 0.000) 2.468 15.827 ( 2.353 0.186 0.000) 2.360 15.934 ( 2.469 3.388 0.000) 4.192 15.966 ( 3.236 5.577 0.000) 6.448 16.172 ( 4.430 9.911 0.000) 10.857 16.297 ( -1.303 0.885 0.000) 1.575 16.516 ( -1.172 -1.461 0.000) 1.873 16.680 ( 0.345 -1.723 0.000) 1.757 17.592 ( -1.076 3.534 0.000) 3.694 ======================= Grid point 24 (18/75) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 2.431 4.616 0.000) 5.216 1.755 ( -2.866 -0.714 0.000) 2.954 1.766 ( -1.502 11.780 0.000) 11.875 1.957 ( 6.056 -8.005 0.000) 10.037 1.985 ( 2.245 6.974 0.000) 7.326 2.106 ( -1.023 -4.413 0.000) 4.530 2.122 ( -0.071 1.106 0.000) 1.108 2.280 ( 0.859 0.771 0.000) 1.154 2.289 ( -2.042 -7.987 0.000) 8.244 2.391 ( 0.725 1.313 0.000) 1.499 2.413 ( -0.098 2.023 0.000) 2.025 2.461 ( -3.106 -2.131 0.000) 3.767 2.530 ( 3.235 -0.444 0.000) 3.265 2.625 ( 2.698 -4.765 0.000) 5.476 2.683 ( 0.333 1.213 0.000) 1.258 2.745 ( 4.338 7.270 0.000) 8.466 2.793 ( -0.208 -0.111 0.000) 0.236 2.809 ( -1.108 0.829 0.000) 1.384 2.888 ( -5.551 1.181 0.000) 5.675 2.907 ( 5.099 -3.566 0.000) 6.222 3.013 ( -1.943 6.466 0.000) 6.752 3.130 ( -1.305 2.917 0.000) 3.195 3.190 ( -2.747 11.752 0.000) 12.068 3.437 ( 3.930 6.399 0.000) 7.510 3.439 ( 1.359 -3.718 0.000) 3.958 3.576 ( -4.991 7.753 0.000) 9.221 3.754 ( 9.538 -2.641 0.000) 9.897 3.841 ( 11.224 -4.068 0.000) 11.938 3.874 ( 4.731 2.640 0.000) 5.417 4.135 ( -5.780 -4.157 0.000) 7.120 4.154 ( 3.063 -2.666 0.000) 4.061 4.308 ( -5.124 -2.093 0.000) 5.535 4.395 ( -11.284 -4.301 0.000) 12.076 4.433 ( 6.045 -5.189 0.000) 7.967 4.625 ( 5.841 -4.562 0.000) 7.411 4.686 ( -10.740 -6.178 0.000) 12.390 4.760 ( -6.860 -6.582 0.000) 9.507 5.220 ( 2.502 14.037 0.000) 14.258 6.014 ( 3.081 -3.956 0.000) 5.014 6.020 ( -0.517 -3.714 0.000) 3.750 6.192 ( -4.073 -3.092 0.000) 5.113 6.589 ( 0.168 0.694 0.000) 0.714 6.919 ( 0.280 -0.662 0.000) 0.719 6.956 ( -0.539 2.197 0.000) 2.262 7.155 ( -0.136 2.669 0.000) 2.672 7.432 ( 0.279 -9.638 0.000) 9.642 7.485 ( -0.729 -0.437 0.000) 0.850 7.724 ( 0.706 -5.311 0.000) 5.358 7.782 ( -0.634 -11.122 0.000) 11.141 8.157 ( 0.385 -2.002 0.000) 2.038 8.511 ( 0.557 -1.890 0.000) 1.970 8.971 ( -3.062 -8.735 0.000) 9.256 9.061 ( -0.153 -1.123 0.000) 1.133 10.006 ( 1.696 -2.605 0.000) 3.108 10.120 ( -1.023 -8.753 0.000) 8.812 10.181 ( 0.450 -4.335 0.000) 4.358 10.281 ( 0.553 -9.546 0.000) 9.562 10.352 ( -0.534 -1.389 0.000) 1.488 10.371 ( -1.321 -3.486 0.000) 3.728 10.945 ( -0.578 -2.204 0.000) 2.278 13.282 ( 5.267 7.240 0.000) 8.953 13.401 ( 1.261 -2.592 0.000) 2.882 14.149 ( -4.758 2.012 0.000) 5.166 14.246 ( -0.451 3.689 0.000) 3.717 15.836 ( 1.716 1.402 0.000) 2.216 15.864 ( -0.430 5.238 0.000) 5.255 15.926 ( 1.039 -0.357 0.000) 1.098 16.008 ( 0.906 9.397 0.000) 9.441 16.282 ( -0.609 -0.159 0.000) 0.629 16.541 ( -0.424 -1.836 0.000) 1.884 16.703 ( 0.212 -0.449 0.000) 0.497 17.530 ( -0.077 2.052 0.000) 2.053 ======================= Grid point 25 (19/75) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -0.000 14.742 0.000) 14.742 1.567 ( -0.000 2.772 0.000) 2.772 1.624 ( -0.000 17.418 0.000) 17.418 1.860 ( 0.000 -3.223 0.000) 3.223 2.025 ( -0.000 5.416 0.000) 5.416 2.178 ( 0.000 -3.510 0.000) 3.510 2.251 ( 0.000 -7.356 0.000) 7.356 2.286 ( 0.000 -5.607 0.000) 5.607 2.359 ( -0.000 2.652 0.000) 2.652 2.361 ( -0.000 2.441 0.000) 2.441 2.459 ( -0.000 6.514 0.000) 6.514 2.460 ( 0.000 -4.919 0.000) 4.919 2.528 ( -0.000 3.515 0.000) 3.515 2.572 ( -0.000 4.530 0.000) 4.530 2.688 ( 0.000 -0.836 0.000) 0.836 2.739 ( 0.000 -5.771 0.000) 5.771 2.790 ( -0.000 0.428 0.000) 0.428 2.816 ( -0.000 4.724 0.000) 4.724 2.885 ( -0.000 3.108 0.000) 3.108 2.906 ( 0.000 -3.360 0.000) 3.360 2.925 ( -0.000 0.004 0.000) 0.004 3.043 ( 0.000 -4.453 0.000) 4.453 3.083 ( -0.000 1.502 0.000) 1.502 3.382 ( -0.000 8.468 0.000) 8.468 3.432 ( 0.000 -0.776 0.000) 0.776 3.521 ( 0.000 -4.037 0.000) 4.037 3.740 ( -0.000 3.712 0.000) 3.712 3.826 ( -0.000 4.332 0.000) 4.332 4.051 ( 0.000 -1.216 0.000) 1.216 4.058 ( 0.000 -4.458 0.000) 4.458 4.298 ( -0.000 1.183 0.000) 1.183 4.351 ( 0.000 -4.681 0.000) 4.681 4.353 ( 0.000 -2.359 0.000) 2.359 4.537 ( 0.000 -1.729 0.000) 1.729 4.678 ( -0.000 1.500 0.000) 1.500 4.747 ( 0.000 -4.472 0.000) 4.472 4.814 ( -0.000 1.878 0.000) 1.878 5.017 ( -0.000 3.635 0.000) 3.635 6.049 ( -0.000 0.718 0.000) 0.718 6.082 ( 0.000 -1.447 0.000) 1.447 6.193 ( -0.000 0.843 0.000) 0.843 6.537 ( -0.000 4.357 0.000) 4.357 6.879 ( -0.000 5.345 0.000) 5.345 6.904 ( -0.000 2.164 0.000) 2.164 7.220 ( 0.000 -8.939 0.000) 8.939 7.468 ( -0.000 0.049 0.000) 0.049 7.490 ( -0.000 4.954 0.000) 4.954 7.738 ( -0.000 3.369 0.000) 3.369 7.866 ( -0.000 3.590 0.000) 3.590 8.178 ( 0.000 -0.078 0.000) 0.078 8.460 ( -0.000 7.200 0.000) 7.200 9.038 ( -0.000 0.709 0.000) 0.709 9.077 ( 0.000 -0.421 0.000) 0.421 9.935 ( -0.000 8.691 0.000) 8.691 10.196 ( -0.000 0.790 0.000) 0.790 10.211 ( -0.000 1.074 0.000) 1.074 10.340 ( -0.000 2.284 0.000) 2.284 10.460 ( 0.000 -7.673 0.000) 7.673 10.468 ( 0.000 -5.397 0.000) 5.397 10.951 ( -0.000 1.290 0.000) 1.290 13.190 ( -0.000 4.454 0.000) 4.454 13.431 ( -0.000 0.305 0.000) 0.305 14.082 ( -0.000 2.588 0.000) 2.588 14.163 ( -0.000 4.426 0.000) 4.426 15.725 ( -0.000 6.803 0.000) 6.803 15.833 ( -0.000 8.764 0.000) 8.764 15.849 ( 0.000 -0.236 0.000) 0.236 15.951 ( 0.000 -1.325 0.000) 1.325 16.292 ( 0.000 -1.121 0.000) 1.121 16.573 ( 0.000 -1.406 0.000) 1.406 16.700 ( -0.000 0.835 0.000) 0.835 17.527 ( 0.000 -2.193 0.000) 2.193 ======================= Grid point 30 (20/75) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 18.648 0.000 0.000) 18.648 1.102 ( 20.376 0.000 0.000) 20.376 1.768 ( 6.408 0.000 0.000) 6.408 2.048 ( -8.805 -0.000 0.000) 8.805 2.084 ( 0.826 0.000 0.000) 0.826 2.140 ( 16.374 0.000 0.000) 16.374 2.181 ( -5.803 -0.000 0.000) 5.803 2.208 ( 11.805 0.000 0.000) 11.805 2.248 ( -4.427 -0.000 0.000) 4.427 2.463 ( -3.627 -0.000 0.000) 3.627 2.491 ( 41.259 0.000 0.000) 41.259 2.508 ( 8.854 0.000 0.000) 8.854 2.641 ( -2.942 -0.000 0.000) 2.942 2.767 ( -4.065 -0.000 0.000) 4.065 2.817 ( -2.562 -0.000 0.000) 2.562 2.830 ( 4.034 0.000 0.000) 4.034 2.900 ( -10.642 -0.000 0.000) 10.642 2.904 ( 4.421 0.000 0.000) 4.421 2.958 ( -3.041 -0.000 0.000) 3.041 3.106 ( 0.478 0.000 0.000) 0.478 3.154 ( 10.743 0.000 0.000) 10.743 3.188 ( -2.836 -0.000 0.000) 2.836 3.235 ( 9.988 0.000 0.000) 9.988 3.305 ( 7.885 0.000 0.000) 7.885 3.433 ( 1.063 0.000 0.000) 1.063 3.500 ( 7.495 0.000 0.000) 7.495 3.682 ( -3.435 -0.000 0.000) 3.435 3.736 ( -0.079 -0.000 0.000) 0.079 3.754 ( -12.613 -0.000 0.000) 12.613 3.972 ( 2.563 0.000 0.000) 2.563 4.075 ( 1.464 0.000 0.000) 1.464 4.146 ( -10.690 -0.000 0.000) 10.690 4.228 ( 3.306 0.000 0.000) 3.306 4.400 ( -5.966 -0.000 0.000) 5.966 4.406 ( -9.254 -0.000 0.000) 9.254 4.472 ( -11.064 -0.000 0.000) 11.064 4.682 ( -22.928 -0.000 0.000) 22.928 5.151 ( -2.701 -0.000 0.000) 2.701 5.619 ( -8.755 -0.000 0.000) 8.755 5.744 ( 2.155 0.000 0.000) 2.155 5.767 ( -8.678 -0.000 0.000) 8.678 5.804 ( -9.777 -0.000 0.000) 9.777 6.317 ( 5.697 0.000 0.000) 5.697 6.594 ( 13.424 0.000 0.000) 13.424 6.678 ( 6.480 0.000 0.000) 6.480 6.883 ( 0.884 0.000 0.000) 0.884 6.937 ( 1.469 0.000 0.000) 1.469 7.086 ( 4.619 0.000 0.000) 4.619 7.666 ( -1.780 -0.000 0.000) 1.780 7.916 ( 3.124 0.000 0.000) 3.124 8.464 ( -20.550 -0.000 0.000) 20.550 8.571 ( 0.070 0.000 0.000) 0.070 8.839 ( 0.866 0.000 0.000) 0.866 8.985 ( 0.615 0.000 0.000) 0.615 9.151 ( -0.264 -0.000 0.000) 0.264 9.175 ( -0.230 -0.000 0.000) 0.230 9.954 ( 1.500 0.000 0.000) 1.500 10.112 ( -3.512 -0.000 0.000) 3.512 10.469 ( -4.222 -0.000 0.000) 4.222 10.862 ( -6.839 -0.000 0.000) 6.839 13.052 ( 1.337 0.000 0.000) 1.337 13.626 ( 16.927 0.000 0.000) 16.927 14.339 ( 5.038 0.000 0.000) 5.038 14.436 ( -7.507 -0.000 0.000) 7.507 15.821 ( 6.231 0.000 0.000) 6.231 16.101 ( 8.250 0.000 0.000) 8.250 16.220 ( 9.801 0.000 0.000) 9.801 16.362 ( -1.069 -0.000 0.000) 1.069 16.477 ( 0.511 0.000 0.000) 0.511 16.569 ( -0.072 -0.000 0.000) 0.072 17.071 ( -16.833 -0.000 0.000) 16.833 17.446 ( 0.059 0.000 0.000) 0.059 ======================= Grid point 31 (21/75) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 15.500 -8.134 0.000) 17.505 1.353 ( 18.330 -8.016 0.000) 20.006 1.827 ( 3.988 -1.649 0.000) 4.316 2.000 ( -8.754 -2.843 0.000) 9.204 2.010 ( -7.473 4.101 0.000) 8.524 2.077 ( -0.812 5.760 0.000) 5.817 2.163 ( 0.263 4.461 0.000) 4.469 2.278 ( 12.854 -0.415 0.000) 12.861 2.330 ( 6.871 -1.437 0.000) 7.019 2.429 ( -0.939 0.921 0.000) 1.315 2.539 ( 5.152 3.974 0.000) 6.506 2.560 ( -5.456 4.374 0.000) 6.993 2.748 ( -2.377 3.490 0.000) 4.223 2.756 ( -2.147 -1.650 0.000) 2.708 2.799 ( 3.367 1.182 0.000) 3.568 2.806 ( -1.452 -0.236 0.000) 1.471 2.865 ( 2.063 6.665 0.000) 6.977 2.892 ( 6.356 2.557 0.000) 6.851 2.939 ( 18.040 -3.220 0.000) 18.325 3.091 ( -1.048 1.667 0.000) 1.969 3.191 ( 1.609 -2.104 0.000) 2.649 3.241 ( 5.181 1.076 0.000) 5.292 3.272 ( 3.040 4.799 0.000) 5.681 3.420 ( 14.600 -4.904 0.000) 15.402 3.493 ( -0.115 1.094 0.000) 1.100 3.508 ( -2.951 3.125 0.000) 4.298 3.621 ( 8.111 -3.504 0.000) 8.836 3.741 ( 10.823 -4.209 0.000) 11.613 3.835 ( -5.261 -5.764 0.000) 7.804 4.030 ( -0.450 -4.164 0.000) 4.188 4.056 ( 0.846 3.195 0.000) 3.305 4.065 ( -7.034 0.308 0.000) 7.040 4.281 ( -7.973 2.950 0.000) 8.501 4.284 ( 0.945 -3.166 0.000) 3.304 4.372 ( -10.104 -5.791 0.000) 11.646 4.393 ( -17.840 0.716 0.000) 17.854 4.448 ( -19.573 -1.932 0.000) 19.668 5.406 ( -2.042 -19.398 0.000) 19.505 5.598 ( -5.776 -4.184 0.000) 7.132 5.785 ( 4.212 -1.810 0.000) 4.585 5.836 ( -7.387 -19.872 0.000) 21.201 6.008 ( -5.283 -22.262 0.000) 22.880 6.217 ( 3.079 10.834 0.000) 11.263 6.793 ( 8.426 -6.667 0.000) 10.745 6.833 ( 5.423 -7.576 0.000) 9.317 6.941 ( 0.973 0.632 0.000) 1.160 6.980 ( -2.338 -11.945 0.000) 12.172 7.219 ( 2.154 -9.490 0.000) 9.731 7.632 ( -2.942 3.012 0.000) 4.211 8.005 ( 2.060 -6.643 0.000) 6.956 8.159 ( -9.106 9.580 0.000) 13.217 8.522 ( -0.057 2.393 0.000) 2.394 8.984 ( -0.876 -2.556 0.000) 2.702 9.093 ( -1.351 -17.281 0.000) 17.334 9.260 ( -0.368 -11.136 0.000) 11.142 9.335 ( -1.172 -14.730 0.000) 14.776 9.999 ( 0.921 -2.969 0.000) 3.108 10.114 ( -2.938 -3.308 0.000) 4.424 10.431 ( -3.351 0.686 0.000) 3.420 10.817 ( -4.529 -0.613 0.000) 4.570 13.102 ( 1.633 -3.524 0.000) 3.884 13.720 ( 16.270 5.165 0.000) 17.070 14.341 ( -8.410 2.165 0.000) 8.684 14.366 ( 2.085 0.849 0.000) 2.251 15.854 ( 3.697 0.909 0.000) 3.807 16.139 ( 6.653 2.764 0.000) 7.204 16.237 ( 7.324 7.111 0.000) 10.209 16.342 ( -1.475 0.935 0.000) 1.746 16.483 ( 0.789 0.316 0.000) 0.850 16.590 ( 0.043 -2.103 0.000) 2.104 16.682 ( -4.513 17.881 0.000) 18.441 17.570 ( -4.495 -7.056 0.000) 8.366 ======================= Grid point 32 (22/75) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 9.412 -10.560 0.000) 14.146 1.660 ( 15.438 -6.363 0.000) 16.698 1.886 ( -5.925 0.151 0.000) 5.927 1.904 ( 2.714 -3.687 0.000) 4.578 1.963 ( -0.470 5.869 0.000) 5.887 2.000 ( -6.860 -3.355 0.000) 7.636 2.041 ( -4.812 5.085 0.000) 7.001 2.304 ( 4.556 5.908 0.000) 7.460 2.379 ( -0.801 -0.671 0.000) 1.045 2.426 ( -4.691 1.825 0.000) 5.033 2.463 ( 2.110 -2.469 0.000) 3.248 2.504 ( 3.993 0.960 0.000) 4.107 2.638 ( -0.391 10.167 0.000) 10.174 2.703 ( -0.411 8.321 0.000) 8.331 2.768 ( 1.033 -1.829 0.000) 2.101 2.791 ( 0.161 -0.598 0.000) 0.619 2.805 ( 0.003 -0.355 0.000) 0.355 2.821 ( -0.256 4.538 0.000) 4.545 3.025 ( 0.572 10.235 0.000) 10.251 3.033 ( -2.053 2.670 0.000) 3.368 3.214 ( 11.238 0.818 0.000) 11.268 3.272 ( 4.545 -2.402 0.000) 5.141 3.356 ( -3.005 1.463 0.000) 3.342 3.389 ( -3.817 5.462 0.000) 6.663 3.469 ( 12.455 -6.776 0.000) 14.179 3.662 ( 11.352 -5.544 0.000) 12.633 3.786 ( 4.497 1.012 0.000) 4.610 3.848 ( 0.422 3.425 0.000) 3.451 3.909 ( 10.541 -1.457 0.000) 10.641 3.984 ( -2.005 0.161 0.000) 2.012 4.092 ( 3.587 -3.421 0.000) 4.957 4.110 ( -6.046 -7.159 0.000) 9.371 4.187 ( -6.211 -1.246 0.000) 6.335 4.236 ( -14.414 -3.585 0.000) 14.853 4.372 ( 2.503 -5.886 0.000) 6.397 4.406 ( -16.800 -6.927 0.000) 18.172 4.454 ( -7.029 -8.861 0.000) 11.311 5.645 ( -1.046 -1.231 0.000) 1.615 5.695 ( -1.180 -12.986 0.000) 13.040 5.874 ( 9.424 -0.418 0.000) 9.433 6.033 ( -6.688 3.610 0.000) 7.600 6.298 ( -2.068 -23.598 0.000) 23.688 6.495 ( -1.901 -30.870 0.000) 30.929 6.918 ( 2.104 0.001 0.000) 2.104 6.945 ( 0.897 -2.098 0.000) 2.282 7.044 ( 1.998 -13.970 0.000) 14.112 7.272 ( -2.123 -17.459 0.000) 17.588 7.415 ( 0.224 -8.174 0.000) 8.177 7.468 ( -2.602 10.015 0.000) 10.347 8.051 ( -1.185 -1.230 0.000) 1.708 8.189 ( 1.018 -10.735 0.000) 10.783 8.551 ( -0.715 -6.401 0.000) 6.441 9.011 ( -0.367 -1.401 0.000) 1.448 9.465 ( 0.274 -20.663 0.000) 20.665 9.536 ( -1.143 -17.035 0.000) 17.073 9.652 ( -0.798 -18.192 0.000) 18.210 10.060 ( -0.722 -3.480 0.000) 3.554 10.194 ( -0.696 -5.994 0.000) 6.034 10.387 ( -1.987 1.435 0.000) 2.451 10.819 ( -1.722 -2.507 0.000) 3.041 13.201 ( 0.763 -5.443 0.000) 5.497 13.682 ( 9.981 10.551 0.000) 14.524 14.226 ( -6.617 2.063 0.000) 6.931 14.355 ( 1.147 1.933 0.000) 2.248 15.854 ( 1.414 1.040 0.000) 1.755 16.080 ( 1.750 10.095 0.000) 10.246 16.104 ( 3.419 5.307 0.000) 6.313 16.307 ( -1.229 1.199 0.000) 1.717 16.415 ( 2.395 11.396 0.000) 11.645 16.486 ( -0.465 -0.606 0.000) 0.764 16.639 ( 0.145 -2.599 0.000) 2.603 17.613 ( -1.882 -0.724 0.000) 2.017 ======================= Grid point 33 (23/75) ======================= q-point: ( 0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -0.000 0.671 0.000) 0.671 1.785 ( -0.000 8.894 0.000) 8.894 1.801 ( 0.000 -9.010 0.000) 9.010 1.959 ( -0.000 4.990 0.000) 4.990 1.971 ( 0.000 -1.221 0.000) 1.221 2.014 ( 0.000 -4.693 0.000) 4.693 2.065 ( 0.000 -12.893 0.000) 12.893 2.236 ( 0.000 -0.498 0.000) 0.498 2.337 ( -0.000 9.438 0.000) 9.438 2.404 ( 0.000 -1.307 0.000) 1.307 2.439 ( -0.000 4.326 0.000) 4.326 2.528 ( -0.000 8.951 0.000) 8.951 2.538 ( 0.000 -0.867 0.000) 0.867 2.545 ( 0.000 -4.208 0.000) 4.208 2.733 ( -0.000 3.958 0.000) 3.958 2.795 ( 0.000 -0.022 0.000) 0.022 2.828 ( 0.000 -1.267 0.000) 1.267 2.839 ( 0.000 -4.213 0.000) 4.213 2.853 ( -0.000 6.524 0.000) 6.524 2.949 ( -0.000 5.586 0.000) 5.586 3.149 ( -0.000 7.448 0.000) 7.448 3.225 ( -0.000 7.201 0.000) 7.201 3.322 ( -0.000 2.452 0.000) 2.452 3.371 ( 0.000 -3.916 0.000) 3.916 3.636 ( -0.000 11.288 0.000) 11.288 3.677 ( -0.000 0.929 0.000) 0.929 3.774 ( 0.000 -2.108 0.000) 2.108 3.790 ( 0.000 -3.010 0.000) 3.010 3.942 ( -0.000 1.796 0.000) 1.796 4.020 ( 0.000 -1.069 0.000) 1.069 4.136 ( 0.000 -5.439 0.000) 5.439 4.209 ( 0.000 -5.537 0.000) 5.537 4.216 ( 0.000 -4.249 0.000) 4.249 4.387 ( 0.000 -5.631 0.000) 5.631 4.447 ( 0.000 -10.318 0.000) 10.318 4.553 ( 0.000 -8.811 0.000) 8.811 4.562 ( 0.000 -7.034 0.000) 7.034 5.511 ( -0.000 13.681 0.000) 13.681 5.899 ( 0.000 -8.622 0.000) 8.622 5.941 ( 0.000 -4.230 0.000) 4.230 6.071 ( 0.000 -6.754 0.000) 6.754 6.553 ( 0.000 -5.651 0.000) 5.651 6.911 ( -0.000 0.257 0.000) 0.257 6.976 ( 0.000 -0.084 0.000) 0.084 7.069 ( 0.000 -26.402 0.000) 26.402 7.271 ( -0.000 8.639 0.000) 8.639 7.426 ( 0.000 -22.166 0.000) 22.166 7.479 ( 0.000 -2.386 0.000) 2.386 7.576 ( 0.000 -10.923 0.000) 10.923 8.103 ( 0.000 -3.424 0.000) 3.424 8.400 ( 0.000 -9.469 0.000) 9.469 8.739 ( 0.000 -12.427 0.000) 12.427 9.036 ( 0.000 -1.336 0.000) 1.336 9.841 ( 0.000 -14.362 0.000) 14.362 9.851 ( 0.000 -17.690 0.000) 17.690 9.985 ( 0.000 -15.731 0.000) 15.731 10.136 ( 0.000 -4.940 0.000) 4.940 10.296 ( 0.000 -4.361 0.000) 4.361 10.349 ( -0.000 1.253 0.000) 1.253 10.878 ( 0.000 -3.932 0.000) 3.932 13.310 ( 0.000 -5.113 0.000) 5.113 13.505 ( -0.000 11.053 0.000) 11.053 14.164 ( -0.000 1.755 0.000) 1.755 14.311 ( -0.000 3.026 0.000) 3.026 15.845 ( -0.000 0.383 0.000) 0.383 15.955 ( -0.000 3.601 0.000) 3.601 15.998 ( -0.000 6.895 0.000) 6.895 16.212 ( -0.000 10.937 0.000) 10.937 16.283 ( -0.000 0.656 0.000) 0.656 16.505 ( 0.000 -1.498 0.000) 1.498 16.683 ( 0.000 -1.752 0.000) 1.752 17.582 ( -0.000 2.721 0.000) 2.721 ======================= Grid point 41 (24/75) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 11.028 0.000 0.000) 11.028 1.400 ( 12.760 0.000 0.000) 12.760 1.821 ( -1.750 -0.000 0.000) 1.750 1.914 ( -3.709 -0.000 0.000) 3.709 1.963 ( -9.773 -0.000 0.000) 9.773 2.112 ( -1.185 -0.000 0.000) 1.185 2.250 ( 0.986 0.000 0.000) 0.986 2.368 ( 8.631 0.000 0.000) 8.631 2.407 ( 10.508 0.000 0.000) 10.508 2.434 ( -0.220 -0.000 0.000) 0.220 2.590 ( -2.298 -0.000 0.000) 2.298 2.649 ( 5.698 0.000 0.000) 5.698 2.698 ( -3.249 -0.000 0.000) 3.249 2.700 ( -10.182 -0.000 0.000) 10.182 2.797 ( -0.290 -0.000 0.000) 0.290 2.845 ( 1.963 0.000 0.000) 1.963 2.925 ( -0.846 -0.000 0.000) 0.846 2.969 ( 2.513 0.000 0.000) 2.513 3.099 ( 20.877 0.000 0.000) 20.877 3.105 ( -0.349 -0.000 0.000) 0.349 3.156 ( -0.807 -0.000 0.000) 0.807 3.259 ( 3.295 0.000 0.000) 3.295 3.379 ( 1.729 0.000 0.000) 1.729 3.497 ( 17.164 0.000 0.000) 17.164 3.506 ( -4.315 -0.000 0.000) 4.315 3.520 ( -2.014 -0.000 0.000) 2.014 3.653 ( 8.038 0.000 0.000) 8.038 3.711 ( -2.384 -0.000 0.000) 2.384 3.778 ( 10.098 0.000 0.000) 10.098 4.004 ( 1.056 0.000 0.000) 1.056 4.004 ( -4.924 -0.000 0.000) 4.924 4.101 ( 1.825 0.000 0.000) 1.825 4.212 ( -11.095 -0.000 0.000) 11.095 4.244 ( -17.225 -0.000 0.000) 17.225 4.248 ( -12.878 -0.000 0.000) 12.878 4.263 ( 0.940 0.000 0.000) 0.940 4.323 ( -9.221 -0.000 0.000) 9.221 5.117 ( -1.107 -0.000 0.000) 1.107 5.511 ( -3.449 -0.000 0.000) 3.449 5.667 ( -3.031 -0.000 0.000) 3.031 5.687 ( -3.652 -0.000 0.000) 3.652 5.777 ( 1.245 0.000 0.000) 1.245 6.386 ( 2.242 0.000 0.000) 2.242 6.767 ( 3.473 0.000 0.000) 3.473 6.774 ( 6.528 0.000 0.000) 6.528 6.884 ( -0.587 -0.000 0.000) 0.587 6.955 ( 0.545 0.000 0.000) 0.545 7.136 ( 1.427 0.000 0.000) 1.427 7.639 ( -1.041 -0.000 0.000) 1.041 7.952 ( 1.068 0.000 0.000) 1.068 8.202 ( -8.971 -0.000 0.000) 8.971 8.565 ( -0.382 -0.000 0.000) 0.382 8.849 ( 0.331 0.000 0.000) 0.331 8.993 ( 0.319 0.000 0.000) 0.319 9.148 ( -0.123 -0.000 0.000) 0.123 9.170 ( -0.229 -0.000 0.000) 0.229 9.984 ( 1.843 0.000 0.000) 1.843 10.055 ( -2.764 -0.000 0.000) 2.764 10.416 ( -1.777 -0.000 0.000) 1.777 10.779 ( -2.631 -0.000 0.000) 2.631 13.081 ( 1.315 0.000 0.000) 1.315 13.902 ( 13.599 0.000 0.000) 13.599 14.278 ( -9.756 -0.000 0.000) 9.756 14.393 ( 1.468 0.000 0.000) 1.468 15.889 ( 1.965 0.000 0.000) 1.965 16.216 ( 4.493 0.000 0.000) 4.493 16.339 ( -1.454 -0.000 0.000) 1.454 16.361 ( 4.505 0.000 0.000) 4.505 16.541 ( 8.896 0.000 0.000) 8.896 16.568 ( -0.028 -0.000 0.000) 0.028 16.787 ( -15.965 -0.000 0.000) 15.965 17.446 ( -0.039 -0.000 0.000) 0.039 ======================= Grid point 42 (25/75) ======================= q-point: ( 0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 0.000 -7.443 0.000) 7.443 1.566 ( 0.000 -10.221 0.000) 10.221 1.838 ( 0.000 -3.288 0.000) 3.288 1.855 ( -0.000 5.112 0.000) 5.112 1.918 ( 0.000 -1.643 0.000) 1.643 2.087 ( -0.000 2.514 0.000) 2.514 2.181 ( -0.000 7.844 0.000) 7.844 2.410 ( -0.000 3.693 0.000) 3.693 2.413 ( -0.000 0.028 0.000) 0.028 2.434 ( 0.000 -0.801 0.000) 0.801 2.485 ( -0.000 7.503 0.000) 7.503 2.550 ( -0.000 3.916 0.000) 3.916 2.731 ( 0.000 -2.804 0.000) 2.804 2.734 ( 0.000 -2.179 0.000) 2.179 2.798 ( 0.000 -0.131 0.000) 0.131 2.803 ( -0.000 5.700 0.000) 5.700 2.886 ( -0.000 7.588 0.000) 7.588 2.892 ( -0.000 2.827 0.000) 2.827 3.076 ( -0.000 2.451 0.000) 2.451 3.212 ( 0.000 -4.364 0.000) 4.364 3.243 ( -0.000 10.656 0.000) 10.656 3.253 ( 0.000 -4.886 0.000) 4.886 3.306 ( 0.000 -1.610 0.000) 1.610 3.454 ( -0.000 0.827 0.000) 0.827 3.474 ( -0.000 3.780 0.000) 3.780 3.629 ( 0.000 -3.327 0.000) 3.327 3.767 ( 0.000 -5.894 0.000) 5.894 3.810 ( 0.000 -8.087 0.000) 8.087 3.906 ( 0.000 -7.265 0.000) 7.265 3.976 ( -0.000 1.669 0.000) 1.669 3.989 ( -0.000 1.236 0.000) 1.236 4.120 ( -0.000 2.580 0.000) 2.580 4.130 ( 0.000 -0.054 0.000) 0.054 4.179 ( 0.000 -0.721 0.000) 0.721 4.218 ( -0.000 1.705 0.000) 1.705 4.241 ( 0.000 -7.447 0.000) 7.447 4.303 ( 0.000 -3.654 0.000) 3.654 5.388 ( 0.000 -19.639 0.000) 19.639 5.547 ( 0.000 -4.849 0.000) 4.849 5.772 ( 0.000 -19.681 0.000) 19.681 5.824 ( 0.000 -4.232 0.000) 4.232 5.964 ( 0.000 -23.222 0.000) 23.222 6.244 ( -0.000 13.082 0.000) 13.082 6.872 ( 0.000 -5.018 0.000) 5.018 6.909 ( 0.000 -3.364 0.000) 3.364 6.934 ( 0.000 -14.513 0.000) 14.513 6.948 ( -0.000 0.912 0.000) 0.912 7.237 ( 0.000 -8.853 0.000) 8.853 7.602 ( -0.000 4.295 0.000) 4.295 8.022 ( 0.000 -6.601 0.000) 6.601 8.077 ( -0.000 5.222 0.000) 5.222 8.520 ( -0.000 2.321 0.000) 2.321 8.975 ( 0.000 -3.490 0.000) 3.490 9.085 ( 0.000 -15.526 0.000) 15.526 9.257 ( 0.000 -10.901 0.000) 10.901 9.325 ( 0.000 -14.297 0.000) 14.297 10.010 ( 0.000 -1.660 0.000) 1.660 10.085 ( 0.000 -4.338 0.000) 4.338 10.401 ( -0.000 0.774 0.000) 0.774 10.777 ( 0.000 -1.026 0.000) 1.026 13.119 ( 0.000 -3.254 0.000) 3.254 13.905 ( -0.000 6.583 0.000) 6.583 14.218 ( -0.000 0.885 0.000) 0.885 14.389 ( -0.000 1.021 0.000) 1.021 15.884 ( -0.000 1.182 0.000) 1.182 16.205 ( -0.000 3.177 0.000) 3.177 16.309 ( -0.000 9.326 0.000) 9.326 16.322 ( -0.000 0.891 0.000) 0.891 16.510 ( -0.000 4.837 0.000) 4.837 16.591 ( 0.000 -2.190 0.000) 2.190 16.609 ( -0.000 7.507 0.000) 7.507 17.532 ( 0.000 -6.081 0.000) 6.081 ======================= Grid point 85 (26/75) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.468 ( 0.000 0.000 21.275) 21.275 0.498 ( 0.000 0.000 21.999) 21.999 0.843 ( 0.000 0.000 37.051) 37.051 1.319 ( 0.000 0.000 -13.684) 13.684 1.370 ( 0.000 0.000 -19.022) 19.022 1.975 ( 0.000 0.000 6.139) 6.139 2.142 ( 0.000 0.000 9.605) 9.605 2.171 ( 0.000 0.000 -12.300) 12.300 2.225 ( 0.000 0.000 6.030) 6.030 2.247 ( 0.000 0.000 0.043) 0.043 2.250 ( 0.000 0.000 -14.230) 14.230 2.649 ( 0.000 0.000 -6.935) 6.935 2.692 ( 0.000 0.000 0.221) 0.221 2.779 ( 0.000 0.000 -1.975) 1.975 2.867 ( 0.000 0.000 3.790) 3.790 2.874 ( 0.000 0.000 5.173) 5.173 2.916 ( 0.000 0.000 0.063) 0.063 3.046 ( 0.000 0.000 -1.035) 1.035 3.087 ( 0.000 0.000 -3.700) 3.700 3.118 ( 0.000 0.000 -4.385) 4.385 3.334 ( 0.000 0.000 3.775) 3.775 3.336 ( 0.000 0.000 3.845) 3.845 3.469 ( 0.000 0.000 -1.694) 1.694 3.480 ( 0.000 0.000 8.012) 8.012 3.562 ( 0.000 0.000 -1.297) 1.297 3.571 ( 0.000 0.000 0.787) 0.787 3.814 ( 0.000 0.000 1.648) 1.648 3.996 ( 0.000 0.000 -0.801) 0.801 4.016 ( 0.000 0.000 3.652) 3.652 4.039 ( 0.000 0.000 -0.087) 0.087 4.075 ( 0.000 0.000 -6.277) 6.277 4.175 ( 0.000 0.000 24.521) 24.521 4.206 ( 0.000 0.000 -3.546) 3.546 4.428 ( 0.000 0.000 0.817) 0.817 4.447 ( 0.000 0.000 6.243) 6.243 4.478 ( 0.000 0.000 1.350) 1.350 4.650 ( 0.000 0.000 -2.467) 2.467 5.212 ( 0.000 0.000 -5.822) 5.822 5.744 ( 0.000 0.000 -2.392) 2.392 5.912 ( 0.000 0.000 -14.088) 14.088 6.058 ( 0.000 0.000 4.648) 4.648 6.301 ( 0.000 0.000 -2.869) 2.869 6.412 ( 0.000 0.000 8.640) 8.640 6.434 ( 0.000 0.000 3.528) 3.528 6.657 ( 0.000 0.000 -4.655) 4.655 6.754 ( 0.000 0.000 -3.897) 3.897 6.936 ( 0.000 0.000 4.081) 4.081 7.184 ( 0.000 0.000 -4.655) 4.655 7.690 ( 0.000 0.000 0.757) 0.757 7.737 ( 0.000 0.000 -0.690) 0.690 8.601 ( 0.000 0.000 11.022) 11.022 8.898 ( 0.000 0.000 4.754) 4.754 9.113 ( 0.000 0.000 -4.956) 4.956 9.210 ( 0.000 0.000 -9.155) 9.155 9.242 ( 0.000 0.000 7.425) 7.425 9.774 ( 0.000 0.000 -12.370) 12.370 10.112 ( 0.000 0.000 1.146) 1.146 10.173 ( 0.000 0.000 -0.928) 0.928 10.673 ( 0.000 0.000 4.424) 4.424 10.825 ( 0.000 0.000 -1.833) 1.833 13.162 ( 0.000 0.000 0.779) 0.779 13.213 ( 0.000 0.000 -1.042) 1.042 13.919 ( 0.000 0.000 0.553) 0.553 13.951 ( 0.000 0.000 -0.614) 0.614 15.432 ( 0.000 0.000 0.060) 0.060 15.436 ( 0.000 0.000 -0.079) 0.079 15.855 ( 0.000 0.000 1.595) 1.595 15.946 ( 0.000 0.000 -1.659) 1.659 16.399 ( 0.000 0.000 0.974) 0.974 16.476 ( 0.000 0.000 -1.967) 1.967 17.235 ( 0.000 0.000 3.607) 3.607 17.403 ( 0.000 0.000 -2.578) 2.578 ======================= Grid point 86 (27/75) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 6.916 -8.370 14.130) 17.820 0.683 ( 11.308 -13.335 14.746) 22.872 1.214 ( 14.083 -20.834 23.604) 34.490 1.333 ( 2.791 -1.985 -13.506) 13.934 1.459 ( 3.016 -7.389 -17.726) 19.440 1.924 ( 1.793 1.807 6.582) 7.058 2.147 ( -0.088 -0.160 4.907) 4.910 2.205 ( 0.045 -1.455 -3.007) 3.341 2.245 ( -0.357 0.171 -0.384) 0.551 2.256 ( 3.114 -2.424 5.960) 7.148 2.407 ( 3.390 -10.457 -14.556) 18.240 2.629 ( -0.898 2.359 -3.917) 4.660 2.681 ( -0.876 0.255 -1.029) 1.375 2.762 ( -3.203 0.083 -0.807) 3.304 2.802 ( -2.033 7.758 4.960) 9.430 2.850 ( 1.225 2.075 2.407) 3.406 2.878 ( -1.405 2.432 4.612) 5.400 2.923 ( 1.401 2.721 0.919) 3.196 3.050 ( -1.622 5.652 -2.883) 6.549 3.096 ( 1.520 3.519 -3.229) 5.012 3.200 ( -3.256 4.793 3.400) 6.718 3.248 ( -0.813 7.447 2.182) 7.803 3.308 ( -3.350 2.449 -1.270) 4.339 3.345 ( -2.784 9.191 -1.156) 9.673 3.526 ( -5.095 3.368 3.549) 7.064 3.674 ( -4.452 5.391 -1.868) 7.237 3.730 ( -12.266 -5.504 4.885) 14.305 3.862 ( -5.151 5.168 -1.572) 7.464 4.025 ( -2.866 -1.725 2.126) 3.963 4.138 ( 12.216 -2.741 2.751) 12.819 4.142 ( -7.191 -6.219 0.230) 9.510 4.246 ( 2.567 -2.525 14.273) 14.720 4.322 ( 7.484 -5.213 -1.747) 9.287 4.413 ( -3.182 -3.422 5.501) 7.217 4.506 ( 4.623 0.526 -3.138) 5.612 4.540 ( 6.001 -2.819 3.580) 7.535 4.694 ( 3.468 -2.394 -1.663) 4.530 5.307 ( 1.636 -5.327 -10.742) 12.101 5.661 ( 0.576 1.424 5.450) 5.662 6.027 ( -2.402 -2.971 -2.226) 4.421 6.138 ( 1.798 -11.517 -7.302) 13.755 6.283 ( -3.557 -1.085 2.261) 4.352 6.331 ( 2.074 3.017 9.207) 9.908 6.560 ( -7.376 -16.517 5.859) 19.014 6.767 ( 4.321 -4.237 -5.843) 8.412 6.869 ( -2.345 -12.741 -3.357) 13.383 7.025 ( 2.449 -11.646 7.051) 13.833 7.426 ( -10.453 -18.084 -6.905) 22.000 7.722 ( -0.551 -2.200 2.311) 3.238 7.819 ( 1.504 -7.387 -0.981) 7.602 8.296 ( 0.520 13.296 0.181) 13.307 8.588 ( -2.577 20.046 -2.965) 20.427 9.222 ( -0.412 -5.513 8.529) 10.164 9.317 ( -0.546 -8.045 6.912) 10.621 9.460 ( -3.219 -18.213 -4.609) 19.060 9.830 ( -1.553 -5.851 -11.403) 12.910 9.939 ( -21.137 -7.643 8.301) 23.960 10.307 ( -20.262 -10.726 -7.210) 24.033 10.673 ( 0.488 0.333 4.969) 5.004 10.915 ( 12.008 2.044 -6.884) 13.992 13.145 ( -0.542 1.008 1.290) 1.724 13.226 ( -3.256 -2.550 -1.585) 4.429 13.993 ( 6.717 -1.038 -0.212) 6.800 14.053 ( 22.470 2.167 -4.986) 23.118 15.474 ( 4.891 -1.971 0.385) 5.287 15.543 ( 17.468 0.939 -4.451) 18.051 15.868 ( 2.111 -0.281 1.666) 2.704 15.962 ( 3.457 0.111 -1.694) 3.851 16.400 ( -0.210 0.179 1.188) 1.220 16.478 ( -0.180 -0.264 -1.998) 2.024 16.950 ( 0.722 9.548 18.983) 21.261 17.638 ( -0.485 -4.707 -16.305) 16.978 ======================= Grid point 87 (28/75) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 7.309 -16.984 2.427) 18.649 1.062 ( 10.279 -15.230 9.567) 20.715 1.367 ( 4.854 -2.014 -14.384) 15.314 1.655 ( 2.708 -10.876 -12.539) 16.818 1.787 ( 14.685 -15.769 9.442) 23.526 2.001 ( 4.612 -9.332 11.543) 15.543 2.113 ( 1.199 3.499 2.478) 4.452 2.217 ( -1.797 1.319 -2.667) 3.476 2.252 ( -0.489 -3.042 -1.400) 3.384 2.339 ( 2.842 -2.278 5.183) 6.335 2.531 ( -1.955 0.041 -0.240) 1.971 2.566 ( 0.490 2.878 -0.768) 3.019 2.658 ( -1.370 0.795 0.373) 1.628 2.711 ( -0.928 3.619 0.739) 3.809 2.766 ( 0.820 0.929 -0.036) 1.240 2.803 ( -0.708 -2.194 -0.350) 2.332 2.816 ( 0.256 2.375 -1.633) 2.893 2.896 ( 0.244 6.443 -2.529) 6.926 2.951 ( 0.807 1.079 -0.499) 1.437 3.032 ( -1.245 4.977 -0.724) 5.182 3.050 ( -8.407 7.772 -0.551) 11.462 3.102 ( 1.648 5.518 -0.692) 5.801 3.166 ( 1.717 0.262 3.857) 4.231 3.303 ( -0.608 3.030 -2.335) 3.873 3.415 ( -4.502 -0.881 -3.199) 5.592 3.496 ( -4.726 7.148 -3.220) 9.154 3.712 ( -4.735 0.635 3.595) 5.978 3.746 ( -6.876 1.429 2.787) 7.556 4.017 ( -4.210 -0.208 3.964) 5.786 4.203 ( -6.100 -4.288 -2.325) 7.811 4.246 ( 1.073 -1.476 5.543) 5.835 4.299 ( 4.397 -1.754 4.108) 6.268 4.459 ( 2.052 -1.968 1.071) 3.038 4.488 ( -3.713 -5.767 6.201) 9.247 4.527 ( 5.150 -2.421 -3.174) 6.515 4.651 ( 5.492 -3.111 3.256) 7.102 4.782 ( 3.700 -3.595 0.567) 5.190 5.299 ( 4.323 6.772 -7.387) 10.914 5.801 ( -0.144 -11.664 6.465) 13.337 6.034 ( -4.537 -1.905 1.681) 5.200 6.268 ( -1.809 -2.943 8.314) 9.003 6.360 ( 1.870 -3.059 -0.544) 3.626 6.442 ( 5.103 -11.914 -8.230) 15.353 6.796 ( 0.396 -4.192 -5.350) 6.808 6.924 ( -4.818 -19.664 6.670) 21.316 7.173 ( -6.239 -21.026 -3.156) 22.158 7.356 ( 2.724 -15.219 4.792) 16.186 7.567 ( -4.501 -4.701 3.106) 7.211 7.676 ( -1.063 7.295 3.445) 8.137 8.018 ( 1.522 -10.787 -2.253) 11.124 8.181 ( -1.292 4.298 -3.103) 5.456 8.380 ( -0.390 -6.273 -15.896) 17.093 9.318 ( -0.706 -5.031 15.146) 15.975 9.522 ( -0.245 -12.988 6.117) 14.359 9.753 ( -2.830 -14.847 -4.453) 15.756 9.940 ( -9.869 -10.397 -3.450) 14.745 10.011 ( -5.184 -9.528 -2.947) 11.240 10.307 ( -14.334 -5.245 -7.114) 16.839 10.662 ( -0.326 0.924 5.866) 5.947 10.926 ( 2.999 2.271 -5.323) 6.518 13.127 ( 0.537 0.715 2.104) 2.286 13.254 ( -3.607 -3.413 -2.394) 5.513 14.084 ( 7.994 -1.613 0.309) 8.161 14.165 ( 14.885 2.027 -3.438) 15.410 15.573 ( 6.310 -3.024 0.687) 7.031 15.648 ( 10.779 -0.053 -2.999) 11.189 15.891 ( 2.869 0.351 1.862) 3.438 15.987 ( 4.250 0.911 -1.726) 4.676 16.380 ( -0.417 1.484 1.916) 2.459 16.481 ( -0.784 -0.329 -2.938) 3.059 16.875 ( 0.233 0.699 16.544) 16.560 17.609 ( -0.400 4.873 -13.130) 14.011 ======================= Grid point 88 (29/75) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 7.300 -16.304 -1.712) 17.945 1.378 ( 5.196 -8.291 -0.063) 9.785 1.516 ( 7.208 -10.493 -2.090) 12.901 1.859 ( -0.845 -7.972 -9.480) 12.415 1.984 ( 0.157 1.997 2.044) 2.862 2.015 ( 2.635 -1.123 4.939) 5.709 2.160 ( -2.105 1.718 -4.819) 5.532 2.295 ( 0.884 -2.946 -6.794) 7.458 2.353 ( -0.162 0.657 5.474) 5.516 2.421 ( 10.965 -8.302 5.927) 14.976 2.494 ( 0.942 0.078 4.456) 4.556 2.534 ( 0.897 1.820 3.058) 3.670 2.604 ( -0.476 7.118 1.812) 7.361 2.634 ( -2.059 1.166 3.994) 4.642 2.694 ( -4.466 2.192 2.479) 5.558 2.738 ( -4.336 5.216 0.826) 6.833 2.756 ( -1.300 2.618 -2.255) 3.692 2.809 ( -0.951 1.752 0.112) 1.997 2.882 ( 0.173 1.035 -3.706) 3.852 2.951 ( 3.880 3.432 -0.774) 5.237 2.996 ( -2.498 -0.557 -1.679) 3.061 3.093 ( 1.145 1.040 -0.967) 1.824 3.166 ( 2.881 0.276 3.994) 4.932 3.273 ( 2.035 -1.556 -2.079) 3.299 3.368 ( -2.147 1.421 -3.001) 3.954 3.531 ( 2.628 -7.699 -6.585) 10.466 3.611 ( -2.228 3.062 3.253) 4.992 3.709 ( -3.435 0.105 0.205) 3.443 3.942 ( -6.521 3.793 6.850) 10.190 4.160 ( -7.006 1.211 2.979) 7.708 4.284 ( -5.610 -0.928 -3.589) 6.724 4.316 ( -1.059 -0.630 0.015) 1.233 4.485 ( 2.835 -1.623 2.313) 4.003 4.574 ( -0.210 -3.371 5.311) 6.294 4.620 ( 4.449 -1.329 -1.987) 5.051 4.756 ( 1.877 -4.360 -0.877) 4.827 4.894 ( 3.032 -4.960 5.186) 7.791 5.201 ( 5.189 6.931 -0.245) 8.662 5.972 ( -1.899 -6.096 2.269) 6.776 6.034 ( -3.547 -1.927 2.241) 4.617 6.324 ( -0.238 -3.533 8.850) 9.532 6.458 ( 2.809 -4.436 -1.041) 5.352 6.676 ( 4.374 -7.640 -8.897) 12.516 6.846 ( 1.764 -1.355 -5.031) 5.501 7.288 ( -3.762 -18.670 6.272) 20.051 7.405 ( -2.865 4.784 0.657) 5.615 7.453 ( -3.260 1.464 -0.093) 3.574 7.572 ( -2.517 -12.758 -2.836) 13.309 7.716 ( 0.521 -8.971 8.003) 12.033 8.108 ( -1.677 -1.843 -3.675) 4.440 8.299 ( 2.262 -11.210 0.562) 11.450 8.594 ( 0.281 -11.317 -16.016) 19.613 9.397 ( -1.211 -3.958 17.223) 17.713 9.779 ( 0.407 -12.676 4.489) 13.453 9.976 ( -0.885 -9.595 -5.958) 11.329 10.065 ( -7.116 -9.752 -0.681) 12.091 10.151 ( -1.363 -6.922 -5.907) 9.201 10.281 ( -9.582 -2.745 -6.519) 11.910 10.630 ( -1.170 1.686 6.613) 6.924 10.907 ( -0.281 0.473 -4.814) 4.845 13.123 ( 1.159 0.569 2.852) 3.130 13.294 ( -2.546 -3.265 -3.249) 5.263 14.176 ( 5.787 -1.636 0.420) 6.028 14.234 ( 8.318 0.969 -1.847) 8.575 15.684 ( 4.861 -3.318 0.792) 5.939 15.741 ( 5.326 -2.670 -1.606) 6.171 15.896 ( 2.064 1.330 1.783) 3.034 15.988 ( 3.014 2.391 -1.648) 4.185 16.345 ( -0.355 1.565 1.907) 2.492 16.474 ( -1.026 0.235 -4.246) 4.375 16.882 ( 0.070 -0.666 13.967) 13.983 17.503 ( 0.070 5.046 -10.075) 11.268 ======================= Grid point 89 (30/75) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 2.206 -2.656 -2.700) 4.383 1.599 ( 5.469 -11.420 -4.836) 13.554 1.816 ( 4.221 -10.130 2.308) 11.215 1.867 ( 0.887 0.634 0.111) 1.096 1.900 ( -3.471 4.955 1.097) 6.148 2.091 ( -3.202 -1.299 -3.631) 5.013 2.154 ( 2.004 -1.373 0.454) 2.471 2.310 ( 1.224 2.623 2.764) 4.002 2.353 ( 0.806 0.504 -3.188) 3.327 2.369 ( -3.333 5.765 -0.737) 6.700 2.396 ( -2.769 2.540 1.942) 4.229 2.483 ( -0.583 1.514 3.423) 3.788 2.577 ( 3.503 1.110 -2.012) 4.189 2.605 ( -0.880 0.518 3.834) 3.968 2.652 ( 0.185 1.782 -2.698) 3.239 2.699 ( -3.641 -1.634 3.107) 5.057 2.747 ( -0.539 3.347 -0.103) 3.392 2.782 ( 0.044 -0.940 -1.068) 1.423 2.916 ( 0.579 -0.808 -0.523) 1.123 2.942 ( -0.917 1.281 -0.652) 1.705 3.000 ( 4.071 -3.377 3.959) 6.607 3.114 ( 2.231 -2.077 -2.596) 4.003 3.174 ( 1.936 0.082 1.063) 2.211 3.335 ( -0.267 -1.302 -1.598) 2.079 3.426 ( 2.273 -1.728 3.327) 4.384 3.522 ( 2.529 -3.260 -0.196) 4.131 3.643 ( -2.426 2.109 -2.642) 4.161 3.718 ( -4.715 4.156 1.154) 6.390 3.833 ( 3.626 -3.855 6.873) 8.674 4.056 ( -6.566 3.868 2.615) 8.057 4.202 ( -4.497 1.109 -3.838) 6.015 4.349 ( -0.446 -1.448 -5.875) 6.067 4.534 ( 1.925 -0.705 3.480) 4.039 4.609 ( -0.046 -0.666 4.166) 4.219 4.659 ( 1.038 -0.504 0.196) 1.171 4.827 ( 0.671 -1.636 -4.618) 4.945 5.003 ( 0.127 -4.197 6.274) 7.550 5.126 ( 3.333 4.468 4.066) 6.899 6.013 ( -1.613 -1.017 2.599) 3.223 6.055 ( -0.706 -1.309 0.634) 1.617 6.381 ( 0.266 -1.801 8.097) 8.299 6.543 ( 1.124 -2.028 -1.462) 2.741 6.808 ( 2.035 -3.604 -8.140) 9.132 6.868 ( 0.166 0.513 -5.715) 5.740 7.228 ( -1.112 4.943 4.095) 6.515 7.429 ( -0.009 0.483 -2.831) 2.872 7.544 ( -1.210 -7.427 5.462) 9.298 7.768 ( -2.062 -6.662 -3.034) 7.605 7.839 ( 0.179 -3.188 7.157) 7.837 8.131 ( -0.603 -1.099 -2.254) 2.580 8.477 ( 0.887 -4.755 0.485) 4.862 8.748 ( 0.188 -4.033 -13.889) 14.464 9.446 ( -0.609 -1.764 16.721) 16.825 9.972 ( 0.496 -5.824 2.629) 6.409 10.090 ( -0.074 -2.758 -8.051) 8.511 10.173 ( -1.804 -4.678 0.139) 5.016 10.222 ( -0.975 -0.976 -7.049) 7.183 10.265 ( -3.604 -1.826 -2.765) 4.896 10.589 ( -0.765 1.192 7.396) 7.531 10.906 ( -0.428 -0.384 -5.411) 5.441 13.123 ( 0.524 0.248 3.379) 3.428 13.326 ( -0.865 -1.378 -3.913) 4.238 14.235 ( 2.037 -0.867 0.294) 2.233 14.267 ( 2.728 0.411 -0.898) 2.901 15.770 ( 1.977 -2.200 1.145) 3.172 15.832 ( 1.679 -3.031 -1.225) 3.676 15.879 ( 0.662 1.220 1.234) 1.858 15.948 ( 0.856 3.026 -1.413) 3.448 16.321 ( -0.105 0.637 1.596) 1.721 16.461 ( -0.479 0.266 -5.037) 5.067 16.892 ( 0.002 -0.299 12.801) 12.805 17.435 ( 0.122 1.906 -8.405) 8.619 ======================= Grid point 95 (31/75) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 13.443 0.000 17.695) 22.222 0.652 ( 15.044 0.000 17.588) 23.144 1.166 ( 34.542 0.000 24.340) 42.256 1.371 ( 6.144 0.000 -12.973) 14.354 1.432 ( 7.353 0.000 -17.310) 18.807 2.003 ( 3.315 0.000 5.543) 6.459 2.133 ( 1.400 0.000 5.914) 6.077 2.207 ( 1.098 0.000 -0.239) 1.124 2.244 ( -0.730 -0.000 0.331) 0.802 2.257 ( 2.885 0.000 1.050) 3.070 2.332 ( 10.768 0.000 -15.335) 18.738 2.653 ( 0.796 0.000 -6.571) 6.619 2.656 ( -3.605 -0.000 0.066) 3.605 2.727 ( -4.928 -0.000 -1.291) 5.095 2.852 ( -1.668 -0.000 2.701) 3.175 2.888 ( 1.571 0.000 3.501) 3.837 2.925 ( -2.026 -0.000 2.852) 3.499 2.943 ( -9.011 -0.000 0.269) 9.015 3.101 ( 1.263 0.000 -2.853) 3.120 3.138 ( -0.188 -0.000 -1.609) 1.620 3.245 ( -15.935 -0.000 7.630) 17.667 3.262 ( -8.680 -0.000 2.124) 8.936 3.319 ( -4.100 -0.000 4.581) 6.148 3.427 ( -1.315 -0.000 2.207) 2.569 3.464 ( -11.814 -0.000 7.069) 13.768 3.503 ( 0.556 0.000 4.179) 4.216 3.696 ( -2.548 -0.000 -2.229) 3.385 3.876 ( -13.029 -0.000 -8.214) 15.402 3.995 ( -1.026 -0.000 2.869) 3.047 4.009 ( -0.024 -0.000 0.372) 0.372 4.205 ( 9.004 0.000 7.069) 11.447 4.273 ( -7.873 -0.000 4.446) 9.041 4.279 ( 4.585 0.000 14.606) 15.308 4.371 ( 7.202 0.000 -2.416) 7.597 4.545 ( 0.863 0.000 -3.455) 3.561 4.571 ( 6.508 0.000 2.611) 7.013 4.762 ( 10.781 0.000 -8.407) 13.671 5.212 ( -0.293 -0.000 -4.158) 4.168 5.751 ( -0.218 -0.000 -4.124) 4.130 5.950 ( 3.794 0.000 -15.202) 15.669 6.030 ( -3.085 -0.000 5.291) 6.125 6.221 ( -7.311 -0.000 -1.291) 7.424 6.276 ( -11.159 -0.000 9.527) 14.673 6.475 ( 4.139 0.000 0.690) 4.196 6.703 ( -5.617 -0.000 2.963) 6.350 6.767 ( 1.210 0.000 -3.732) 3.923 6.944 ( -12.154 -0.000 14.324) 18.785 6.951 ( 1.749 0.000 4.165) 4.518 7.696 ( 0.840 0.000 0.976) 1.287 7.766 ( 3.195 0.000 -1.064) 3.367 8.520 ( -6.553 -0.000 7.560) 10.004 8.897 ( 0.271 0.000 4.955) 4.963 9.057 ( -13.517 -0.000 -9.909) 16.760 9.134 ( -1.387 -0.000 -3.761) 4.009 9.241 ( -0.078 -0.000 7.613) 7.613 9.480 ( -27.054 -0.000 27.845) 38.824 9.775 ( 0.061 0.000 -12.294) 12.294 10.118 ( -5.173 -0.000 -5.758) 7.740 10.677 ( -0.314 -0.000 6.107) 6.116 11.001 ( 1.680 0.000 -8.135) 8.307 13.154 ( -4.900 -0.000 0.185) 4.904 13.188 ( 4.912 0.000 -1.312) 5.084 14.059 ( 10.325 0.000 0.556) 10.340 14.298 ( 16.921 0.000 -14.237) 22.114 15.520 ( 9.429 0.000 1.052) 9.487 15.806 ( 19.698 0.000 -18.789) 27.222 15.893 ( 4.589 0.000 2.103) 5.048 16.060 ( 18.339 0.000 -9.302) 20.564 16.395 ( -0.428 -0.000 0.947) 1.039 16.478 ( 0.346 0.000 -2.375) 2.400 17.264 ( 1.808 0.000 -0.766) 1.964 17.405 ( 0.145 0.000 -2.736) 2.740 ======================= Grid point 96 (32/75) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 15.254 -5.044 10.403) 19.140 0.936 ( 16.566 -10.453 12.760) 23.377 1.417 ( 7.707 1.197 -14.390) 16.368 1.554 ( 10.276 -5.159 -13.192) 17.500 1.656 ( 32.280 -14.846 14.279) 38.293 1.983 ( 5.281 2.192 6.994) 9.034 2.171 ( 3.263 0.156 3.651) 4.899 2.208 ( 0.475 -0.440 1.142) 1.313 2.222 ( -2.648 0.915 0.246) 2.813 2.320 ( 3.690 -2.760 2.722) 5.352 2.484 ( 1.249 -3.035 -4.683) 5.718 2.627 ( 2.698 1.292 -4.894) 5.736 2.665 ( -3.388 1.229 -0.326) 3.619 2.702 ( 0.978 -3.278 -4.519) 5.668 2.759 ( -2.276 3.188 4.000) 5.599 2.830 ( -2.323 2.187 1.504) 3.528 2.871 ( 0.700 2.294 1.823) 3.013 2.928 ( -2.013 -0.260 -0.634) 2.126 3.031 ( -1.401 6.454 -1.202) 6.713 3.087 ( -2.916 3.688 -0.561) 4.734 3.128 ( -2.943 1.551 3.381) 4.743 3.199 ( -6.034 5.888 0.836) 8.472 3.243 ( -2.213 -1.029 -0.545) 2.501 3.286 ( -2.237 5.194 0.692) 5.698 3.397 ( -7.040 3.085 0.984) 7.749 3.573 ( -5.597 0.185 2.166) 6.004 3.628 ( -0.779 0.524 0.965) 1.346 3.749 ( -5.989 2.309 -1.697) 6.639 4.004 ( 0.125 0.434 1.369) 1.441 4.061 ( -2.892 -5.412 -0.376) 6.148 4.201 ( -7.748 -0.635 5.984) 9.810 4.291 ( 0.094 -3.576 4.999) 6.148 4.350 ( 0.615 -4.191 4.087) 5.886 4.445 ( 3.808 -1.653 -0.162) 4.154 4.526 ( 1.526 0.564 4.073) 4.386 4.659 ( 3.892 -2.915 2.710) 5.567 4.776 ( 2.278 2.078 -3.647) 4.776 5.348 ( 2.371 -8.260 -9.594) 12.880 5.684 ( 2.180 1.529 4.263) 5.026 5.953 ( -5.709 -0.840 2.527) 6.300 6.157 ( -2.350 -8.021 -5.627) 10.076 6.209 ( -5.063 -10.939 -3.706) 12.611 6.336 ( -2.287 -2.492 12.500) 12.949 6.470 ( 0.312 -12.512 4.205) 13.204 6.789 ( -6.260 -11.650 -2.229) 13.412 6.818 ( 1.296 -2.020 -5.006) 5.552 7.091 ( 4.423 -12.977 5.141) 14.642 7.208 ( -9.820 -22.335 4.739) 24.854 7.720 ( 0.075 -0.797 1.821) 1.990 7.864 ( 3.287 -6.719 -1.908) 7.719 8.308 ( 0.521 10.114 -4.165) 10.950 8.503 ( -7.312 18.335 -4.117) 20.164 9.198 ( -2.554 -7.913 8.051) 11.574 9.302 ( -0.884 -9.407 5.429) 10.897 9.391 ( -3.489 -16.972 1.418) 17.385 9.505 ( -18.650 -17.473 9.705) 27.338 9.836 ( -0.210 -6.051 -11.304) 12.823 10.115 ( -7.076 -4.030 -8.878) 12.046 10.665 ( -1.809 0.353 6.839) 7.083 10.969 ( -3.229 1.716 -5.617) 6.702 13.140 ( -1.906 -1.779 1.113) 2.835 13.224 ( 6.608 1.598 -1.868) 7.050 14.147 ( 9.677 -0.047 0.873) 9.716 14.349 ( 9.016 3.956 -8.407) 12.946 15.612 ( 9.990 -0.556 1.288) 10.088 15.849 ( 11.012 5.810 -10.970) 16.594 15.940 ( 6.166 0.574 1.874) 6.470 16.129 ( 16.152 7.346 -7.634) 19.316 16.393 ( -0.474 0.222 0.886) 1.029 16.475 ( -0.047 0.507 -2.311) 2.366 16.967 ( 0.869 10.956 17.236) 20.442 17.613 ( -2.729 -5.043 -13.860) 14.999 ======================= Grid point 97 (33/75) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 12.912 -13.050 1.541) 18.422 1.282 ( 15.133 -10.649 8.488) 20.358 1.470 ( 7.368 -0.851 -12.778) 14.774 1.743 ( 7.570 -6.152 -9.559) 13.657 1.979 ( 6.874 -1.668 4.817) 8.558 2.102 ( 0.127 4.943 1.267) 5.104 2.161 ( -3.549 0.769 -1.268) 3.847 2.243 ( 7.956 -5.848 -1.709) 10.021 2.282 ( 12.017 -8.522 9.267) 17.404 2.408 ( 7.132 -2.535 5.779) 9.523 2.477 ( -3.951 -0.898 2.939) 5.005 2.557 ( -0.769 1.930 3.738) 4.277 2.622 ( -2.774 0.755 -0.017) 2.875 2.689 ( -0.959 3.770 0.548) 3.929 2.757 ( -1.928 4.464 3.022) 5.724 2.798 ( -1.695 3.203 0.196) 3.629 2.858 ( -0.403 4.357 -3.135) 5.383 2.870 ( -0.373 1.952 -3.189) 3.758 2.920 ( -5.463 7.043 0.345) 8.920 2.951 ( 3.718 -0.045 -4.463) 5.809 3.061 ( 2.712 2.084 -0.102) 3.422 3.126 ( -0.003 3.073 -0.438) 3.104 3.188 ( 1.472 0.246 4.094) 4.358 3.282 ( 1.140 0.947 0.248) 1.502 3.400 ( 3.919 -8.450 -6.640) 11.439 3.417 ( -4.136 5.659 -4.547) 8.354 3.656 ( -2.974 3.056 3.600) 5.580 3.685 ( 1.513 -1.527 2.506) 3.302 3.974 ( -1.461 3.107 3.364) 4.807 4.095 ( -7.026 -1.785 0.782) 7.291 4.184 ( -5.278 -3.707 0.168) 6.452 4.279 ( -9.075 -0.198 -2.483) 9.410 4.437 ( 0.170 -4.096 2.573) 4.840 4.514 ( 2.333 -2.829 11.614) 12.179 4.585 ( 0.190 -4.318 -2.755) 5.126 4.702 ( -1.348 -0.916 1.854) 2.469 4.802 ( -2.124 -5.018 3.308) 6.374 5.392 ( 6.160 5.887 -8.592) 12.101 5.803 ( 0.593 -9.124 6.849) 11.424 5.940 ( -6.140 -3.202 3.253) 7.650 6.233 ( -2.411 -4.800 4.802) 7.205 6.392 ( 1.274 -5.396 1.867) 5.850 6.516 ( 2.334 -14.939 -6.923) 16.630 6.805 ( 1.430 -14.872 -0.035) 14.941 6.864 ( -1.830 -7.773 0.502) 8.001 7.051 ( -6.763 -20.680 -2.635) 21.917 7.393 ( 1.265 -11.309 2.495) 11.650 7.473 ( -5.760 -12.718 4.453) 14.654 7.646 ( -2.680 8.170 3.133) 9.151 8.034 ( -0.450 -6.298 -5.529) 8.392 8.162 ( -0.236 -0.193 -0.002) 0.305 8.378 ( 0.165 -7.426 -13.337) 15.266 9.296 ( -1.901 -4.684 16.115) 16.889 9.519 ( -0.210 -13.743 5.637) 14.855 9.692 ( -4.886 -17.292 1.172) 18.007 9.729 ( -9.270 -16.842 -1.745) 19.304 9.981 ( -0.862 -8.731 -9.075) 12.623 10.133 ( -7.497 -4.125 -10.447) 13.505 10.634 ( -3.019 0.724 7.121) 7.768 10.907 ( -3.924 1.065 -4.292) 5.912 13.184 ( 3.109 -1.708 0.707) 3.617 13.239 ( 5.164 1.815 -1.204) 5.604 14.216 ( 6.720 0.127 0.609) 6.748 14.334 ( 4.348 3.163 -4.210) 6.829 15.700 ( 7.696 -0.802 0.781) 7.777 15.824 ( 8.387 4.479 -5.566) 11.018 15.962 ( 5.351 2.292 2.422) 6.304 16.108 ( 9.607 5.873 -2.972) 11.646 16.370 ( -0.817 1.468 1.551) 2.286 16.464 ( -1.138 0.043 -2.870) 3.088 16.879 ( 0.082 0.854 16.624) 16.646 17.590 ( -1.951 3.390 -11.976) 12.599 ======================= Grid point 98 (34/75) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 10.358 -13.815 -2.737) 17.482 1.494 ( 7.773 -1.276 -3.833) 8.761 1.663 ( 10.080 -11.106 2.090) 15.143 1.879 ( 2.565 -1.296 -4.627) 5.447 1.973 ( -1.156 4.491 0.802) 4.706 2.054 ( 0.723 0.359 2.550) 2.674 2.123 ( -1.363 -2.177 -3.672) 4.481 2.310 ( 1.017 -3.164 -5.963) 6.826 2.369 ( 1.839 1.952 4.537) 5.270 2.440 ( -3.182 1.703 3.295) 4.887 2.508 ( -3.466 4.198 3.798) 6.638 2.532 ( -2.864 8.868 2.397) 9.623 2.578 ( -2.291 -0.417 3.659) 4.337 2.642 ( -3.686 2.669 1.865) 4.919 2.678 ( 7.281 1.441 3.958) 8.412 2.696 ( -0.296 2.960 -3.194) 4.365 2.785 ( 3.936 0.263 0.479) 3.974 2.826 ( -2.027 4.093 -2.721) 5.316 2.868 ( 6.423 -5.135 0.519) 8.239 2.970 ( -0.597 2.457 -1.225) 2.810 3.018 ( 0.217 2.761 0.481) 2.811 3.100 ( 4.290 -1.975 -0.764) 4.784 3.234 ( 2.620 3.405 0.401) 4.314 3.331 ( 5.575 -1.716 -3.719) 6.917 3.386 ( 6.231 -5.151 3.481) 8.802 3.533 ( 0.759 1.114 0.474) 1.429 3.686 ( 2.828 2.061 -2.016) 4.039 3.713 ( 8.460 -6.995 -1.711) 11.110 3.841 ( -5.488 6.442 6.646) 10.761 4.051 ( -6.633 1.083 3.170) 7.431 4.159 ( -6.240 -0.808 -3.966) 7.438 4.277 ( -2.651 -4.401 -4.329) 6.719 4.492 ( -3.551 -2.777 3.410) 5.652 4.566 ( -1.821 -2.334 6.748) 7.369 4.621 ( -4.459 -1.813 -0.331) 4.825 4.746 ( -3.607 -5.105 -1.875) 6.526 4.888 ( -3.802 -5.930 7.055) 9.969 5.302 ( 6.422 8.395 -2.453) 10.850 5.940 ( -1.432 -5.046 3.185) 6.137 5.978 ( -3.052 -4.869 1.982) 6.078 6.308 ( -1.715 -4.642 7.839) 9.270 6.506 ( 2.651 -3.911 -0.442) 4.745 6.743 ( 3.280 -6.071 -8.746) 11.140 6.868 ( 0.514 -0.661 -5.330) 5.395 7.239 ( -1.930 -20.273 5.643) 21.133 7.348 ( -3.253 -0.792 0.530) 3.390 7.403 ( -2.142 -2.347 0.782) 3.272 7.530 ( -2.613 -7.849 -2.271) 8.579 7.706 ( -1.608 -10.076 7.287) 12.539 8.080 ( -1.458 -3.008 -3.772) 5.040 8.341 ( 2.508 -10.222 0.132) 10.526 8.586 ( -1.202 -11.439 -13.725) 17.907 9.360 ( -2.969 -4.447 17.444) 18.245 9.793 ( 1.316 -13.122 3.535) 13.653 9.959 ( -4.001 -12.452 -2.770) 13.369 9.962 ( -1.288 -12.698 -1.301) 12.830 10.124 ( -3.474 -7.387 -5.009) 9.577 10.158 ( -3.815 -4.039 -10.847) 12.187 10.590 ( -3.309 0.810 7.458) 8.200 10.878 ( -2.512 -1.003 -4.558) 5.300 13.208 ( 8.367 4.387 1.012) 9.502 13.279 ( 0.830 -3.242 -1.524) 3.678 14.251 ( 2.766 0.490 0.235) 2.819 14.304 ( -0.062 1.958 -1.741) 2.620 15.770 ( 4.746 -0.976 0.588) 4.881 15.833 ( 4.981 0.595 -2.259) 5.502 15.941 ( 3.165 3.547 2.176) 5.228 16.058 ( 5.089 5.959 -2.083) 8.108 16.334 ( -0.940 1.221 1.556) 2.190 16.453 ( -1.326 -0.084 -4.121) 4.330 16.883 ( 0.101 -0.619 14.162) 14.176 17.499 ( -0.584 4.175 -9.715) 10.590 ======================= Grid point 99 (35/75) ======================= q-point: ( 0.56 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 2.989 1.637 -2.159) 4.034 1.694 ( 4.837 -3.981 -7.677) 9.909 1.820 ( -1.845 1.178 1.571) 2.695 1.882 ( 1.098 2.416 3.622) 4.490 1.950 ( 6.363 -5.693 1.335) 8.642 2.042 ( -2.028 1.701 -2.616) 3.721 2.188 ( 1.778 -2.078 0.439) 2.770 2.293 ( -3.316 2.091 3.956) 5.569 2.338 ( 0.958 2.943 -1.682) 3.522 2.362 ( -0.302 2.783 0.751) 2.898 2.408 ( 3.877 -1.191 -3.528) 5.376 2.466 ( -1.279 0.490 4.176) 4.394 2.562 ( -3.988 -0.576 1.755) 4.395 2.571 ( -1.145 1.021 -1.023) 1.843 2.645 ( 0.958 1.491 -2.882) 3.383 2.712 ( -2.643 0.566 -1.281) 2.991 2.754 ( 3.331 0.436 1.401) 3.640 2.820 ( 5.421 -0.034 1.168) 5.545 2.915 ( -0.835 1.091 -0.176) 1.385 2.924 ( -1.249 -0.024 1.777) 2.172 3.025 ( -0.418 0.266 -0.674) 0.836 3.146 ( 0.064 2.343 -5.092) 5.605 3.213 ( 1.615 3.525 5.184) 6.473 3.365 ( 5.683 -1.100 -0.366) 5.800 3.473 ( 1.988 4.645 2.649) 5.704 3.608 ( -0.763 5.690 -0.301) 5.749 3.636 ( 3.644 -1.335 -1.281) 4.087 3.690 ( 9.523 -4.290 5.098) 11.623 3.868 ( -4.606 3.032 4.092) 6.867 4.025 ( 6.497 -4.863 0.427) 8.126 4.194 ( 3.534 -3.259 -3.064) 5.701 4.333 ( -1.898 -2.564 -5.491) 6.351 4.485 ( -7.295 -1.707 3.456) 8.251 4.579 ( -4.400 -1.897 3.223) 5.775 4.620 ( -4.109 -1.961 0.973) 4.656 4.788 ( -5.604 -3.027 -4.151) 7.603 4.954 ( -5.306 -4.766 7.316) 10.217 5.184 ( 3.119 8.048 1.659) 8.789 6.006 ( 0.836 -2.686 2.487) 3.755 6.040 ( -0.960 -2.723 0.522) 2.934 6.364 ( -2.056 -2.396 8.658) 9.216 6.564 ( 1.301 -0.116 -0.976) 1.630 6.830 ( 0.438 -1.461 -8.685) 8.818 6.861 ( -0.795 0.990 -5.690) 5.830 7.214 ( -0.556 3.144 4.427) 5.458 7.430 ( 0.123 0.289 -3.053) 3.069 7.539 ( 0.190 -8.583 5.503) 10.198 7.740 ( -0.886 -9.506 -1.797) 9.715 7.830 ( -1.209 -3.915 6.047) 7.304 8.125 ( -0.116 -1.914 -2.596) 3.228 8.494 ( 1.067 -3.187 0.206) 3.368 8.732 ( -1.880 -4.637 -13.010) 13.939 9.417 ( -2.522 -3.538 16.905) 17.454 9.991 ( 1.683 -4.707 1.909) 5.350 10.083 ( -0.880 -3.058 -8.319) 8.907 10.155 ( -0.453 -7.202 0.738) 7.254 10.204 ( -0.664 -2.877 -7.771) 8.313 10.238 ( -0.150 -5.849 -2.247) 6.267 10.562 ( -2.193 -0.727 7.813) 8.148 10.893 ( -0.985 -1.521 -5.569) 5.857 13.186 ( 6.399 4.016 2.468) 7.948 13.340 ( 2.158 -1.387 -3.011) 3.955 14.239 ( -2.475 1.007 -0.005) 2.672 14.255 ( -2.550 1.973 -0.562) 3.273 15.810 ( 2.564 0.641 1.118) 2.870 15.866 ( 1.850 0.527 -0.611) 2.019 15.891 ( 0.966 1.837 0.616) 2.165 15.966 ( 1.265 5.899 -1.623) 6.248 16.313 ( -0.802 0.142 1.522) 1.726 16.450 ( -0.708 -0.616 -5.009) 5.096 16.894 ( 0.146 -0.239 12.862) 12.865 17.436 ( -0.008 1.888 -8.341) 8.552 ======================= Grid point 100 (36/75) ======================= q-point: (-0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -1.545 7.692 -2.965) 8.387 1.535 ( -1.772 11.792 -3.142) 12.331 1.736 ( -3.940 15.282 4.402) 16.384 1.879 ( 1.184 -3.698 2.382) 4.555 1.990 ( 6.314 -3.143 -3.108) 7.708 2.113 ( -1.728 5.782 2.104) 6.391 2.147 ( 2.541 0.151 -6.863) 7.320 2.284 ( -3.282 0.695 -3.812) 5.078 2.335 ( -0.108 -2.860 1.814) 3.388 2.403 ( 1.151 -4.816 0.061) 4.952 2.455 ( 2.554 -1.155 0.546) 2.856 2.487 ( 0.012 -2.341 3.161) 3.933 2.514 ( -2.869 -0.152 -0.875) 3.003 2.600 ( -0.708 -2.772 3.298) 4.366 2.676 ( 2.643 -1.846 -1.257) 3.460 2.722 ( -0.193 -4.714 -3.504) 5.877 2.785 ( 1.989 -0.601 2.828) 3.509 2.830 ( 5.003 4.923 2.739) 7.534 2.891 ( -1.608 0.323 -0.536) 1.726 2.916 ( -3.754 7.294 3.287) 8.838 2.981 ( 2.915 -4.314 1.296) 5.366 3.071 ( -2.663 0.984 -1.971) 3.457 3.148 ( -2.793 1.721 2.392) 4.060 3.326 ( -0.100 5.080 -0.909) 5.162 3.398 ( -1.174 3.833 -1.313) 4.218 3.573 ( 5.422 -3.118 3.418) 7.127 3.667 ( -3.584 8.137 -6.193) 10.836 3.736 ( 5.825 -1.305 -1.948) 6.279 3.931 ( 10.732 -5.096 8.876) 14.829 4.180 ( 8.778 -3.311 3.859) 10.145 4.292 ( 0.663 -2.137 -0.221) 2.248 4.334 ( -1.574 -0.010 -3.102) 3.479 4.460 ( -3.059 -1.123 1.166) 3.461 4.560 ( -8.057 -1.305 0.749) 8.196 4.621 ( -0.251 0.337 -0.614) 0.744 4.774 ( -5.195 -0.618 -4.325) 6.788 4.954 ( -4.612 2.531 6.601) 8.441 5.083 ( -1.768 0.469 3.874) 4.285 6.048 ( 1.683 0.428 1.114) 2.063 6.067 ( 1.200 -0.645 1.180) 1.802 6.361 ( -1.595 0.810 10.225) 10.380 6.528 ( -0.618 4.043 -0.993) 4.209 6.770 ( -2.124 5.064 -8.903) 10.460 6.857 ( -0.876 0.685 -5.685) 5.793 7.247 ( 0.953 -6.484 3.625) 7.489 7.433 ( 0.489 -0.848 -2.411) 2.602 7.570 ( 1.344 5.788 5.718) 8.246 7.802 ( 1.608 3.730 -1.252) 4.251 7.828 ( -0.628 3.604 4.910) 6.123 8.142 ( 0.514 0.364 -2.880) 2.948 8.466 ( -0.389 6.297 0.520) 6.330 8.730 ( -1.583 3.321 -13.997) 14.472 9.440 ( -0.957 -0.158 16.929) 16.956 9.971 ( 0.206 6.897 3.218) 7.614 10.086 ( -0.444 2.085 -8.777) 9.032 10.212 ( 2.304 1.640 -2.026) 3.479 10.237 ( 0.844 0.467 -3.434) 3.567 10.349 ( 5.489 -3.222 -3.539) 7.282 10.586 ( -0.916 -2.755 6.957) 7.538 10.901 ( -1.042 0.009 -5.527) 5.625 13.166 ( 4.722 2.947 3.285) 6.463 13.362 ( 2.776 1.174 -3.754) 4.814 14.171 ( -7.262 1.546 0.010) 7.425 14.184 ( -3.441 2.929 -0.424) 4.538 15.747 ( -0.809 5.571 1.266) 5.770 15.817 ( -0.189 6.729 -1.293) 6.855 15.868 ( -0.498 -0.563 1.244) 1.454 15.938 ( -0.405 -1.591 -1.369) 2.137 16.318 ( -0.323 -1.166 1.816) 2.182 16.466 ( 0.110 -1.113 -5.141) 5.261 16.893 ( 0.086 0.397 12.659) 12.666 17.433 ( -0.141 -1.713 -8.398) 8.572 ======================= Grid point 101 (37/75) ======================= q-point: (-0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -2.641 17.234 -1.253) 17.480 1.339 ( 0.289 16.192 5.250) 17.025 1.416 ( -4.369 7.826 -6.514) 11.080 1.896 ( 2.546 12.486 -12.049) 17.537 1.947 ( -2.803 9.054 3.994) 10.285 2.002 ( 0.312 -5.111 2.827) 5.850 2.188 ( 1.117 -2.933 -4.488) 5.476 2.257 ( -3.839 15.514 6.305) 17.181 2.274 ( -3.054 -0.011 -3.573) 4.701 2.377 ( 1.595 1.360 5.547) 5.930 2.484 ( -0.676 -3.656 1.343) 3.953 2.527 ( -0.347 -1.820 0.858) 2.042 2.595 ( -0.132 -7.395 2.013) 7.665 2.654 ( 0.380 -1.837 4.391) 4.775 2.747 ( 0.974 0.130 2.579) 2.760 2.781 ( 0.752 -1.301 -2.773) 3.154 2.789 ( 1.958 -3.402 0.307) 3.938 2.850 ( 1.239 -1.550 -0.623) 2.080 2.882 ( -3.290 -3.606 0.688) 4.929 2.901 ( 3.613 -4.469 -0.825) 5.806 3.033 ( -1.244 0.946 -2.276) 2.761 3.104 ( 6.278 -1.091 -1.411) 6.527 3.122 ( -2.562 -3.792 3.423) 5.715 3.223 ( -5.007 1.621 -2.295) 5.742 3.412 ( 2.113 -3.978 -3.174) 5.510 3.500 ( -0.372 5.496 -7.013) 8.918 3.689 ( 3.903 -3.833 3.991) 6.772 3.789 ( 4.111 -0.152 1.527) 4.388 4.072 ( 9.150 -0.757 6.161) 11.057 4.234 ( -7.960 1.041 4.201) 9.061 4.305 ( 3.302 -0.519 3.262) 4.671 4.316 ( 4.251 2.096 -0.090) 4.741 4.476 ( 1.125 0.467 -2.891) 3.138 4.489 ( -10.004 0.608 -1.761) 10.176 4.594 ( 1.220 2.729 0.990) 3.148 4.731 ( 1.065 3.992 0.593) 4.174 4.808 ( -6.142 4.944 5.066) 9.372 5.136 ( -2.223 -6.295 -0.198) 6.679 5.994 ( 0.619 6.560 2.511) 7.051 6.087 ( 2.085 0.545 0.851) 2.317 6.322 ( -0.194 2.096 12.379) 12.557 6.421 ( -1.255 5.202 -1.840) 5.659 6.615 ( -2.215 9.167 -9.981) 13.732 6.821 ( -0.930 1.628 -5.069) 5.404 7.350 ( 2.663 17.133 6.736) 18.601 7.436 ( 0.911 -8.253 0.403) 8.313 7.491 ( 0.986 -4.973 0.154) 5.073 7.611 ( 1.626 16.772 -3.412) 17.193 7.696 ( -1.217 8.678 8.440) 12.167 8.130 ( 0.709 1.057 -4.031) 4.228 8.271 ( -0.884 12.026 0.787) 12.084 8.583 ( -0.589 10.492 -17.265) 20.211 9.405 ( 0.042 3.262 16.769) 17.083 9.776 ( -0.033 12.522 5.210) 13.562 9.986 ( 0.318 8.276 -7.953) 11.482 10.141 ( 1.293 7.132 -7.906) 10.725 10.195 ( 3.050 5.022 3.061) 6.626 10.456 ( 8.999 -1.560 -6.218) 11.049 10.630 ( -0.975 -2.217 5.372) 5.893 10.876 ( -3.037 0.653 -4.407) 5.392 13.153 ( 2.918 1.749 3.260) 4.712 13.345 ( 2.421 2.850 -3.596) 5.188 14.069 ( -7.275 2.434 0.118) 7.672 14.089 ( -4.167 3.292 -0.551) 5.339 15.623 ( -1.983 5.596 0.896) 6.004 15.675 ( -2.092 6.584 -0.997) 6.979 15.873 ( -0.717 -0.206 1.581) 1.748 15.956 ( -0.903 -0.715 -1.572) 1.949 16.348 ( 0.058 -1.904 2.217) 2.924 16.486 ( 0.357 -0.544 -4.331) 4.380 16.881 ( -0.021 0.788 13.714) 13.736 17.500 ( -0.175 -5.257 -10.198) 11.475 ======================= Grid point 102 (38/75) ======================= q-point: (-0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -0.000 18.692 2.043) 18.803 0.967 ( -0.000 19.147 11.307) 22.236 1.319 ( -0.000 2.699 -13.886) 14.146 1.640 ( -0.000 21.417 14.241) 25.720 1.647 ( -0.000 12.746 -16.652) 20.970 1.970 ( -0.000 8.027 10.937) 13.566 2.104 ( 0.000 -4.178 2.607) 4.924 2.236 ( 0.000 -1.242 -2.066) 2.411 2.252 ( -0.000 2.017 -7.947) 8.199 2.316 ( -0.000 4.673 10.143) 11.168 2.536 ( -0.000 2.176 -4.904) 5.365 2.566 ( 0.000 -4.298 -0.970) 4.406 2.671 ( 0.000 -0.702 1.380) 1.548 2.714 ( 0.000 -3.699 0.733) 3.771 2.767 ( 0.000 -0.803 1.617) 1.806 2.811 ( 0.000 -0.600 -2.355) 2.430 2.823 ( 0.000 -1.586 2.357) 2.841 2.902 ( 0.000 -8.069 -2.877) 8.567 2.912 ( -0.000 0.966 0.661) 1.171 3.053 ( 0.000 -2.366 -3.104) 3.903 3.089 ( 0.000 -7.701 -0.353) 7.709 3.145 ( 0.000 -7.949 -1.794) 8.149 3.146 ( 0.000 -1.894 4.717) 5.083 3.296 ( 0.000 -4.565 -4.235) 6.227 3.462 ( 0.000 -2.383 -1.118) 2.632 3.549 ( 0.000 -7.774 -2.652) 8.214 3.776 ( 0.000 -3.226 3.464) 4.734 3.826 ( 0.000 -1.673 3.069) 3.495 4.117 ( -0.000 2.549 4.348) 5.041 4.126 ( -0.000 3.094 3.994) 5.053 4.250 ( -0.000 3.274 8.920) 9.502 4.351 ( -0.000 5.077 -5.317) 7.352 4.367 ( -0.000 2.822 -1.198) 3.065 4.448 ( -0.000 2.180 -0.015) 2.180 4.545 ( -0.000 3.016 4.047) 5.047 4.603 ( -0.000 6.907 8.858) 11.232 4.735 ( -0.000 2.187 -3.421) 4.060 5.260 ( 0.000 -6.776 -7.419) 10.048 5.803 ( -0.000 12.309 6.710) 14.019 6.076 ( -0.000 1.519 0.580) 1.626 6.290 ( -0.000 0.959 14.748) 14.779 6.339 ( -0.000 3.053 -3.777) 4.857 6.390 ( -0.000 12.559 -10.624) 16.450 6.791 ( -0.000 1.219 -6.082) 6.203 6.977 ( -0.000 21.498 6.847) 22.563 7.229 ( -0.000 21.426 -3.256) 21.672 7.325 ( -0.000 16.919 5.915) 17.923 7.606 ( -0.000 0.112 1.511) 1.515 7.685 ( 0.000 -7.566 4.580) 8.844 8.003 ( -0.000 11.632 -1.174) 11.691 8.192 ( 0.000 -3.788 -4.424) 5.824 8.385 ( -0.000 4.636 -17.151) 17.767 9.323 ( -0.000 5.012 14.532) 15.372 9.525 ( -0.000 12.761 6.473) 14.309 9.778 ( -0.000 13.545 -6.592) 15.064 9.983 ( -0.000 8.969 -10.571) 13.863 10.108 ( -0.000 5.457 5.926) 8.056 10.532 ( -0.000 0.322 -10.828) 10.833 10.654 ( 0.000 -1.125 4.640) 4.774 10.836 ( -0.000 0.869 -2.665) 2.803 13.146 ( -0.000 0.349 2.540) 2.564 13.297 ( -0.000 3.174 -2.823) 4.248 13.977 ( -0.000 2.777 0.497) 2.821 14.007 ( -0.000 2.787 -0.591) 2.849 15.516 ( -0.000 4.271 0.498) 4.300 15.544 ( -0.000 5.380 -0.513) 5.404 15.867 ( -0.000 0.325 1.649) 1.681 15.954 ( -0.000 0.228 -1.713) 1.728 16.383 ( 0.000 -1.527 2.078) 2.579 16.488 ( -0.000 0.417 -2.959) 2.988 16.873 ( 0.000 -0.544 16.407) 16.416 17.610 ( 0.000 -5.276 -13.483) 14.479 ======================= Grid point 105 (39/75) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 18.327 0.000 12.577) 22.228 0.921 ( 16.831 0.000 15.320) 22.759 1.512 ( 10.433 0.000 -10.856) 15.056 1.607 ( 12.691 0.000 -15.078) 19.708 1.835 ( 40.558 0.000 10.987) 42.020 2.083 ( 6.511 0.000 3.810) 7.544 2.206 ( 4.828 0.000 3.828) 6.161 2.207 ( -3.928 -0.000 1.864) 4.348 2.214 ( 1.532 0.000 2.015) 2.532 2.315 ( 3.877 0.000 0.861) 3.971 2.462 ( -1.984 -0.000 0.125) 1.988 2.633 ( -5.763 -0.000 1.562) 5.971 2.683 ( 11.762 0.000 -9.010) 14.817 2.692 ( 3.344 0.000 -5.029) 6.040 2.761 ( -6.558 -0.000 5.838) 8.780 2.839 ( 0.199 0.000 -1.026) 1.045 2.901 ( -2.205 -0.000 1.279) 2.550 2.910 ( 2.309 0.000 2.289) 3.251 3.088 ( -5.733 -0.000 0.101) 5.734 3.092 ( -5.124 -0.000 0.893) 5.201 3.118 ( -3.467 -0.000 0.762) 3.550 3.149 ( 0.353 0.000 -2.469) 2.494 3.216 ( -6.822 -0.000 4.752) 8.314 3.331 ( -2.740 -0.000 5.640) 6.271 3.404 ( -1.971 -0.000 -1.116) 2.265 3.518 ( 1.038 0.000 5.030) 5.136 3.687 ( -8.033 -0.000 -7.766) 11.173 3.693 ( 0.784 0.000 -2.226) 2.359 3.999 ( 1.185 0.000 3.246) 3.455 4.001 ( -3.422 -0.000 1.675) 3.810 4.114 ( -7.686 -0.000 4.086) 8.704 4.204 ( -7.649 -0.000 2.352) 8.003 4.332 ( 1.232 0.000 2.579) 2.858 4.449 ( 0.486 0.000 -2.695) 2.738 4.584 ( 3.711 0.000 13.930) 14.416 4.616 ( -2.073 -0.000 2.575) 3.305 4.824 ( -4.055 -0.000 -8.459) 9.381 5.196 ( -1.635 -0.000 -1.333) 2.109 5.707 ( -4.704 -0.000 -3.801) 6.048 5.927 ( -9.809 -0.000 2.811) 10.204 5.939 ( -7.897 -0.000 -6.858) 10.459 6.133 ( -5.676 -0.000 19.348) 20.164 6.184 ( 6.010 0.000 -12.324) 13.712 6.483 ( -8.305 -0.000 17.452) 19.327 6.569 ( 7.049 0.000 -0.279) 7.054 6.783 ( 0.651 0.000 -4.893) 4.936 6.974 ( 5.832 0.000 0.829) 5.890 6.988 ( 2.311 0.000 4.279) 4.863 7.710 ( 0.478 0.000 1.689) 1.755 7.827 ( 3.536 0.000 -2.132) 4.129 8.442 ( -2.951 -0.000 -2.905) 4.142 8.734 ( -21.858 -0.000 -9.063) 23.662 8.910 ( 1.111 0.000 5.044) 5.165 9.136 ( 0.419 0.000 -3.425) 3.451 9.237 ( -0.699 -0.000 9.550) 9.576 9.261 ( -4.815 -0.000 18.464) 19.081 9.778 ( 0.432 0.000 -12.424) 12.431 10.030 ( -5.035 -0.000 -10.983) 12.082 10.647 ( -3.141 -0.000 7.329) 7.973 10.941 ( -6.425 -0.000 -4.543) 7.870 13.104 ( -0.336 -0.000 3.709) 3.724 13.328 ( 11.407 0.000 -3.834) 12.034 14.227 ( 8.473 0.000 0.863) 8.517 14.426 ( 1.463 0.000 -7.311) 7.456 15.696 ( 9.971 0.000 1.728) 10.119 15.963 ( 6.125 0.000 -9.375) 11.199 16.007 ( 8.657 0.000 3.897) 9.493 16.345 ( 9.694 0.000 -10.373) 14.198 16.386 ( -0.582 -0.000 0.958) 1.121 16.500 ( 2.674 0.000 -4.984) 5.655 17.240 ( -5.242 -0.000 -0.962) 5.330 17.405 ( -0.217 -0.000 -3.337) 3.344 ======================= Grid point 106 (40/75) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 17.417 -2.752 7.352) 19.104 1.224 ( 17.466 -9.736 11.868) 23.253 1.576 ( 10.818 2.526 -12.148) 16.461 1.745 ( 11.934 -2.684 -11.366) 16.698 2.058 ( 7.648 2.735 3.440) 8.821 2.145 ( -6.468 1.358 1.102) 6.700 2.175 ( -0.277 2.088 -0.108) 2.109 2.232 ( 7.771 -1.481 2.796) 8.391 2.294 ( 19.383 -3.714 5.485) 20.484 2.390 ( 4.711 -3.126 5.084) 7.604 2.450 ( 3.091 -1.498 2.495) 4.245 2.589 ( -0.718 0.523 5.332) 5.406 2.628 ( -3.803 3.808 -1.191) 5.512 2.748 ( 2.258 1.716 0.216) 2.844 2.808 ( 1.106 -1.235 -0.519) 1.737 2.820 ( -0.315 2.644 -1.512) 3.062 2.884 ( 0.647 0.806 1.314) 1.672 2.929 ( 4.262 2.330 -1.863) 5.202 2.978 ( -3.561 4.485 1.201) 5.851 3.023 ( -0.054 1.783 -0.948) 2.020 3.114 ( -0.737 3.237 -0.472) 3.353 3.143 ( 3.074 -2.624 1.410) 4.280 3.265 ( 4.266 -3.241 -1.560) 5.580 3.278 ( 1.563 1.187 -2.368) 3.076 3.326 ( -0.857 2.875 0.332) 3.018 3.480 ( -5.666 4.076 -4.037) 8.063 3.659 ( 4.119 -2.049 3.042) 5.516 3.691 ( -1.515 1.242 1.066) 2.230 3.979 ( -7.737 -3.169 1.981) 8.593 4.026 ( 0.314 0.692 1.290) 1.497 4.080 ( -3.224 -1.682 1.898) 4.102 4.154 ( -10.903 -2.369 -3.441) 11.676 4.358 ( -2.802 -2.852 2.353) 4.639 4.466 ( -2.947 -3.382 -0.911) 4.577 4.539 ( -2.246 1.592 9.606) 9.993 4.657 ( -2.564 -3.413 9.862) 10.746 4.703 ( -10.871 2.429 -3.098) 11.562 5.367 ( -0.229 -11.462 -7.265) 13.572 5.711 ( -0.616 -4.501 2.790) 5.331 5.864 ( -3.744 -0.825 6.198) 7.288 6.060 ( -7.732 -7.105 -0.104) 10.501 6.100 ( -6.046 -18.264 -1.782) 19.321 6.283 ( -3.293 -2.153 9.861) 10.617 6.552 ( 7.395 -11.206 -0.049) 13.426 6.754 ( 3.350 -8.470 -1.967) 9.319 6.824 ( -0.201 -2.473 -6.303) 6.774 7.113 ( -1.898 -13.786 5.899) 15.115 7.165 ( 2.670 -12.360 0.971) 12.683 7.713 ( -1.156 0.866 2.522) 2.907 7.912 ( 1.922 -5.615 -3.926) 7.116 8.277 ( -6.075 12.136 -4.107) 14.179 8.382 ( -4.338 7.164 -7.917) 11.525 9.155 ( -2.068 -13.108 4.764) 14.100 9.273 ( -5.116 -7.040 15.595) 17.859 9.315 ( -2.366 -14.055 0.412) 14.259 9.358 ( -1.652 -13.637 3.206) 14.106 9.838 ( 0.410 -5.419 -11.769) 12.964 10.014 ( -5.350 -2.512 -12.143) 13.505 10.614 ( -3.852 0.335 7.402) 8.351 10.878 ( -6.282 0.507 -3.626) 7.271 13.138 ( 2.032 -2.513 4.551) 5.582 13.400 ( 13.267 3.460 -4.327) 14.378 14.281 ( 5.874 0.712 0.221) 5.921 14.400 ( -1.633 2.137 -4.699) 5.415 15.766 ( 7.531 0.500 1.112) 7.629 15.975 ( 5.939 3.875 -8.467) 11.044 16.064 ( 8.237 2.038 3.707) 9.260 16.343 ( 6.640 5.238 -4.940) 9.794 16.390 ( 1.158 1.300 -1.425) 2.249 16.485 ( 1.539 3.249 -4.190) 5.521 16.964 ( -1.622 10.075 15.098) 18.223 17.548 ( -4.588 -5.585 -10.302) 12.584 ======================= Grid point 107 (41/75) ======================= q-point: ( 0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 14.729 -9.626 0.273) 17.598 1.547 ( 15.648 -8.094 8.483) 19.554 1.612 ( 9.334 1.614 -11.014) 14.527 1.878 ( 6.888 -2.504 -3.083) 7.951 2.048 ( -5.440 4.048 -0.541) 6.802 2.068 ( -5.494 2.332 -1.674) 6.199 2.101 ( 5.754 0.228 -0.625) 5.792 2.249 ( -3.817 -2.763 -1.164) 4.853 2.393 ( -2.205 -0.470 1.421) 2.665 2.442 ( 4.030 1.832 7.470) 8.683 2.527 ( -0.260 0.251 0.365) 0.514 2.552 ( 0.011 -0.127 4.996) 4.998 2.663 ( -2.341 5.828 1.261) 6.406 2.707 ( -0.129 5.586 1.104) 5.696 2.759 ( -0.100 3.489 -0.446) 3.518 2.790 ( 10.205 0.154 2.610) 10.535 2.838 ( -1.512 3.243 1.880) 4.042 2.852 ( 1.350 2.664 1.258) 3.240 2.897 ( 7.073 0.139 0.921) 7.134 3.032 ( 0.962 2.951 -3.476) 4.660 3.086 ( -1.261 5.169 -0.293) 5.328 3.122 ( 5.081 0.506 -2.575) 5.718 3.311 ( 12.560 -5.144 3.880) 14.117 3.336 ( -0.109 2.683 -4.602) 5.328 3.382 ( 6.189 -1.422 -0.401) 6.363 3.538 ( 8.299 -5.000 -2.085) 9.911 3.648 ( 3.942 -3.528 2.466) 5.837 3.751 ( 5.774 0.012 -0.261) 5.780 3.928 ( -6.049 4.432 1.745) 7.699 3.994 ( -2.812 -0.601 2.244) 3.648 4.074 ( -7.030 -1.787 -3.322) 7.978 4.153 ( -3.782 -4.926 -2.267) 6.612 4.380 ( -7.419 -3.620 2.800) 8.717 4.494 ( -7.972 -1.964 3.599) 8.965 4.520 ( -7.047 -3.362 0.592) 7.830 4.596 ( -10.235 -3.500 0.720) 10.841 4.724 ( -5.258 -6.059 11.965) 14.405 5.479 ( 3.343 1.329 -10.823) 11.405 5.817 ( -2.171 -7.008 5.098) 8.934 5.866 ( 1.518 -1.087 6.184) 6.460 6.187 ( -2.989 -6.475 4.284) 8.319 6.381 ( -2.824 -11.214 4.807) 12.524 6.508 ( -2.217 -23.568 -4.375) 24.072 6.842 ( 0.107 -6.791 -1.904) 7.053 6.864 ( 3.453 -8.551 -2.762) 9.627 6.994 ( 0.566 -16.733 -2.022) 16.864 7.369 ( -4.468 -10.052 1.174) 11.062 7.415 ( -0.719 -12.917 2.831) 13.243 7.590 ( -3.617 8.021 4.417) 9.845 8.003 ( -2.396 -3.250 -6.900) 7.995 8.178 ( 1.570 -6.535 0.939) 6.786 8.381 ( 0.184 -6.719 -11.151) 13.020 9.259 ( -2.231 -3.465 16.070) 16.590 9.509 ( -1.093 -16.790 4.449) 17.404 9.601 ( -2.981 -17.675 1.879) 18.023 9.659 ( -2.274 -17.583 -1.324) 17.779 9.963 ( -1.444 -6.717 -9.343) 11.597 10.037 ( -3.748 -4.684 -12.864) 14.194 10.572 ( -3.814 0.573 7.513) 8.445 10.832 ( -4.259 -0.674 -3.596) 5.614 13.221 ( 2.688 -3.679 3.193) 5.564 13.414 ( 12.749 6.551 -3.457) 14.745 14.296 ( 2.308 1.627 -0.492) 2.866 14.332 ( -3.236 2.211 -2.023) 4.411 15.806 ( 4.571 0.496 0.438) 4.619 15.930 ( 4.607 4.670 -5.680) 8.677 16.061 ( 6.032 4.502 3.304) 8.220 16.265 ( 7.920 9.064 -4.215) 12.753 16.353 ( -1.147 1.773 1.295) 2.477 16.447 ( -0.847 0.777 -2.769) 2.998 16.876 ( -0.369 0.391 16.264) 16.273 17.546 ( -2.903 1.196 -10.430) 10.892 ======================= Grid point 108 (42/75) ======================= q-point: ( 0.56 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 10.625 -9.307 -3.404) 14.529 1.626 ( 7.728 1.961 -4.431) 9.122 1.808 ( 3.561 -5.803 2.838) 7.376 1.893 ( -0.245 2.749 -0.889) 2.899 1.976 ( -0.403 3.862 -0.012) 3.883 2.015 ( -0.662 -4.783 -1.846) 5.170 2.135 ( 0.532 -1.419 0.419) 1.572 2.310 ( -0.905 -4.133 -3.976) 5.806 2.376 ( -3.891 -0.802 5.029) 6.409 2.414 ( 2.904 5.185 1.943) 6.253 2.457 ( -1.337 5.621 2.938) 6.482 2.489 ( -1.588 3.196 1.930) 4.058 2.570 ( -1.557 5.481 1.378) 5.862 2.605 ( 1.044 0.613 2.945) 3.184 2.685 ( -0.565 1.512 -4.814) 5.077 2.735 ( 0.436 4.465 -1.056) 4.609 2.794 ( 0.781 1.746 0.964) 2.142 2.853 ( 3.833 -0.199 1.529) 4.131 2.930 ( -1.254 3.001 1.955) 3.795 2.972 ( -2.194 4.150 -0.110) 4.696 3.030 ( 3.569 0.491 -3.214) 4.828 3.190 ( 1.259 1.061 -6.909) 7.102 3.304 ( 8.550 1.033 5.601) 10.273 3.415 ( 3.342 2.692 2.556) 4.995 3.578 ( 14.139 -2.983 4.883) 15.253 3.624 ( 9.338 -4.564 -3.357) 10.923 3.704 ( 0.790 2.243 3.479) 4.214 3.748 ( -4.494 8.432 1.540) 9.679 3.882 ( 3.462 -0.427 1.183) 3.683 3.984 ( 5.672 -4.663 -2.041) 7.621 4.141 ( 4.108 -5.410 -1.709) 7.005 4.229 ( -4.132 -5.104 -3.169) 7.292 4.359 ( -10.543 -3.092 3.271) 11.463 4.455 ( -11.905 -3.744 2.117) 12.659 4.530 ( -4.705 -3.940 0.940) 6.209 4.625 ( -10.462 -6.348 -2.958) 12.590 4.797 ( -5.302 -6.016 12.453) 14.812 5.398 ( 4.257 9.443 -6.072) 12.007 5.931 ( -1.389 -6.073 1.748) 6.470 5.940 ( 0.490 -5.146 2.521) 5.752 6.267 ( -2.879 -5.092 10.428) 11.957 6.540 ( 1.329 -4.686 0.439) 4.890 6.785 ( 1.833 -5.287 -9.298) 10.852 6.859 ( -1.464 -0.597 -6.303) 6.499 7.219 ( -0.626 -20.357 6.322) 21.325 7.308 ( -1.491 3.265 1.657) 3.953 7.392 ( 0.846 -13.527 -0.242) 13.556 7.485 ( -2.517 -4.426 -2.445) 5.648 7.672 ( -2.012 -10.656 6.979) 12.896 8.062 ( -0.670 -4.061 -4.478) 6.082 8.377 ( 1.589 -9.662 -0.332) 9.797 8.561 ( -1.428 -10.338 -11.177) 15.292 9.311 ( -2.456 -4.264 16.867) 17.571 9.823 ( 2.168 -14.103 2.371) 14.464 9.903 ( -2.469 -15.108 0.522) 15.317 9.958 ( 0.082 -13.264 -2.906) 13.579 10.050 ( -3.503 -6.886 -8.410) 11.420 10.135 ( -0.626 -5.453 -8.820) 10.389 10.534 ( -2.813 0.167 7.923) 8.409 10.838 ( -1.925 -2.518 -4.763) 5.721 13.309 ( 2.181 -2.881 0.771) 3.695 13.372 ( 9.615 7.120 -1.438) 12.050 14.239 ( -4.603 2.080 0.359) 5.064 14.288 ( 0.069 2.166 -1.294) 2.524 15.830 ( 2.231 -0.080 0.382) 2.265 15.898 ( 2.657 1.630 -2.459) 3.970 15.997 ( 3.102 6.122 2.517) 7.310 16.141 ( 4.103 9.159 -2.686) 10.389 16.315 ( -1.231 0.997 1.516) 2.193 16.433 ( -0.948 -0.187 -4.044) 4.158 16.885 ( 0.074 -0.760 14.089) 14.110 17.487 ( -0.777 2.897 -9.254) 9.728 ======================= Grid point 109 (43/75) ======================= q-point: (-0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 2.064 5.613 -1.766) 6.236 1.740 ( 0.962 7.825 -5.445) 9.582 1.778 ( -2.300 -1.084 2.197) 3.360 1.936 ( 4.275 -5.048 -1.041) 6.696 2.002 ( -1.474 -7.791 -0.317) 7.936 2.046 ( 2.414 10.516 3.566) 11.363 2.196 ( -0.621 -3.706 -2.998) 4.807 2.260 ( -0.806 -0.912 6.088) 6.208 2.345 ( -0.171 2.509 -4.778) 5.399 2.373 ( 1.847 1.900 2.204) 3.447 2.436 ( -0.309 -2.521 3.373) 4.222 2.489 ( -3.585 -1.594 1.013) 4.052 2.495 ( 3.498 1.644 -1.547) 4.164 2.595 ( 1.682 2.048 -3.070) 4.055 2.649 ( -2.467 1.529 -3.861) 4.830 2.677 ( 2.003 -0.527 -4.529) 4.980 2.784 ( 0.369 0.588 3.629) 3.695 2.862 ( -2.730 0.107 2.672) 3.822 2.916 ( 0.200 -1.753 3.031) 3.507 2.941 ( 5.115 -0.309 1.132) 5.247 3.006 ( -1.684 2.106 -2.049) 3.386 3.127 ( -0.996 5.707 -4.743) 7.487 3.219 ( -0.681 7.363 6.856) 10.084 3.470 ( -0.137 9.273 4.146) 10.158 3.473 ( 4.977 1.877 0.099) 5.320 3.576 ( -2.958 2.965 1.673) 4.510 3.747 ( 4.411 -2.040 -2.963) 5.692 3.794 ( 0.619 5.926 -5.953) 8.422 3.922 ( 14.181 -6.960 8.036) 17.724 4.182 ( 7.663 -5.318 2.961) 9.786 4.210 ( -7.544 -1.639 4.749) 9.064 4.284 ( 0.265 -4.089 -3.088) 5.131 4.405 ( -0.412 -4.502 -0.664) 4.569 4.431 ( -7.842 -3.376 1.471) 8.664 4.588 ( -1.193 -3.917 -3.796) 5.584 4.651 ( -8.384 -5.111 -3.227) 10.336 4.863 ( -3.912 -5.001 10.042) 11.881 5.222 ( 1.237 10.486 -1.057) 10.612 6.025 ( -0.052 -3.614 0.569) 3.659 6.032 ( 0.843 -3.672 0.869) 3.866 6.327 ( -1.694 -2.856 11.502) 11.972 6.581 ( 0.609 1.008 -0.012) 1.178 6.826 ( -0.446 1.580 -9.207) 9.352 6.851 ( -0.299 -0.566 -6.399) 6.431 7.209 ( -0.105 2.053 4.545) 4.988 7.437 ( 0.559 0.658 -3.411) 3.518 7.534 ( -0.641 -9.819 6.286) 11.676 7.746 ( 1.224 -11.276 -1.686) 11.467 7.804 ( -1.527 -4.482 5.514) 7.269 8.125 ( -0.021 -2.347 -3.484) 4.201 8.508 ( 0.469 -2.267 -0.082) 2.316 8.700 ( -1.303 -4.780 -11.797) 12.795 9.380 ( -1.315 -4.249 17.075) 17.645 10.022 ( 1.717 -3.275 1.075) 3.851 10.061 ( -1.346 -3.730 -8.268) 9.170 10.152 ( -0.034 -8.477 0.280) 8.482 10.206 ( 0.384 -3.616 -6.408) 7.368 10.241 ( 0.237 -9.960 -2.645) 10.308 10.530 ( -1.168 -1.679 8.034) 8.290 10.877 ( -0.693 -1.978 -5.854) 6.218 13.294 ( 4.595 5.727 1.181) 7.437 13.379 ( 1.758 -1.235 -1.842) 2.830 14.161 ( -3.989 2.214 1.078) 4.688 14.230 ( -0.973 3.407 -1.389) 3.806 15.847 ( 1.380 0.257 0.912) 1.674 15.882 ( 0.225 6.078 1.538) 6.273 15.909 ( 0.754 -0.329 -1.230) 1.480 15.986 ( 0.787 8.953 -1.909) 9.188 16.300 ( -0.548 -0.261 1.607) 1.718 16.440 ( -0.364 -1.140 -5.054) 5.194 16.896 ( 0.097 -0.225 12.826) 12.829 17.436 ( -0.037 1.724 -8.257) 8.435 ======================= Grid point 110 (44/75) ======================= q-point: (-0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -0.000 10.924 -2.659) 11.243 1.526 ( -0.000 9.791 -3.875) 10.530 1.700 ( -0.000 15.821 6.598) 17.141 1.891 ( 0.000 -2.809 2.718) 3.909 2.075 ( 0.000 -4.042 -6.118) 7.333 2.076 ( -0.000 3.059 3.620) 4.740 2.207 ( 0.000 -2.325 -3.497) 4.199 2.209 ( -0.000 9.953 -10.363) 14.369 2.337 ( 0.000 -5.101 4.403) 6.738 2.423 ( 0.000 -1.940 2.077) 2.842 2.460 ( -0.000 1.489 -0.851) 1.715 2.486 ( 0.000 -1.237 0.554) 1.355 2.497 ( 0.000 -0.901 0.321) 0.957 2.593 ( 0.000 -3.196 2.634) 4.142 2.697 ( 0.000 -4.771 -1.040) 4.883 2.738 ( 0.000 -3.364 -6.876) 7.655 2.783 ( 0.000 -1.567 3.589) 3.916 2.858 ( -0.000 0.542 3.320) 3.364 2.883 ( -0.000 7.882 3.600) 8.665 2.926 ( -0.000 3.724 0.604) 3.773 2.998 ( 0.000 -4.496 2.309) 5.054 3.070 ( 0.000 -2.855 1.037) 3.038 3.085 ( -0.000 4.903 2.603) 5.552 3.337 ( -0.000 8.690 -4.038) 9.583 3.382 ( -0.000 0.682 -0.447) 0.815 3.598 ( -0.000 1.017 1.623) 1.915 3.664 ( -0.000 2.980 -3.585) 4.662 3.804 ( 0.000 -0.408 -2.050) 2.090 4.122 ( 0.000 -3.868 5.197) 6.479 4.148 ( 0.000 -0.754 7.694) 7.731 4.303 ( 0.000 -1.497 0.730) 1.665 4.375 ( 0.000 -1.570 0.269) 1.592 4.386 ( 0.000 -2.716 1.953) 3.345 4.486 ( 0.000 -0.766 -3.524) 3.606 4.627 ( 0.000 -0.093 -3.634) 3.635 4.705 ( 0.000 -4.012 -3.508) 5.329 4.902 ( -0.000 1.831 7.541) 7.760 5.067 ( -0.000 2.993 2.940) 4.195 6.057 ( -0.000 0.339 0.835) 0.901 6.087 ( 0.000 -1.473 0.305) 1.505 6.344 ( -0.000 0.217 12.291) 12.293 6.523 ( -0.000 4.948 -0.617) 4.986 6.750 ( -0.000 5.676 -9.542) 11.102 6.848 ( -0.000 1.178 -5.704) 5.824 7.256 ( 0.000 -7.012 3.390) 7.788 7.440 ( 0.000 -1.263 -2.725) 3.003 7.581 ( -0.000 4.950 6.672) 8.307 7.809 ( -0.000 2.831 6.413) 7.010 7.830 ( -0.000 3.941 -3.200) 5.077 8.146 ( -0.000 0.056 -3.481) 3.481 8.463 ( -0.000 6.917 0.486) 6.934 8.713 ( -0.000 3.023 -13.792) 14.119 9.429 ( 0.000 -0.887 17.102) 17.125 9.974 ( -0.000 7.439 3.516) 8.228 10.081 ( -0.000 1.613 -9.278) 9.417 10.232 ( -0.000 1.540 -6.838) 7.009 10.248 ( 0.000 -1.088 2.172) 2.429 10.407 ( 0.000 -6.414 -4.127) 7.626 10.574 ( 0.000 -2.918 6.820) 7.418 10.886 ( -0.000 0.646 -5.485) 5.523 13.222 ( -0.000 3.798 2.774) 4.704 13.392 ( -0.000 0.862 -3.306) 3.417 14.093 ( -0.000 2.841 0.930) 2.989 14.150 ( -0.000 4.139 -1.119) 4.287 15.741 ( -0.000 7.082 1.363) 7.212 15.817 ( -0.000 8.465 -1.375) 8.576 15.864 ( 0.000 -0.512 1.253) 1.353 15.934 ( 0.000 -1.230 -1.374) 1.844 16.315 ( 0.000 -1.430 1.929) 2.401 16.466 ( 0.000 -1.465 -5.199) 5.401 16.894 ( -0.000 0.449 12.587) 12.595 17.432 ( 0.000 -1.588 -8.379) 8.528 ======================= Grid point 115 (45/75) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 16.877 0.000 12.694) 21.118 1.216 ( 18.590 0.000 9.462) 20.860 1.699 ( 10.962 0.000 -6.869) 12.936 1.823 ( 11.742 0.000 -13.483) 17.879 2.069 ( -8.271 -0.000 1.568) 8.418 2.172 ( -4.744 -0.000 -1.209) 4.896 2.175 ( 4.824 0.000 0.252) 4.831 2.230 ( -7.569 -0.000 1.654) 7.748 2.405 ( 7.201 0.000 8.020) 10.779 2.471 ( 8.837 0.000 -0.075) 8.837 2.471 ( 13.989 0.000 0.741) 14.009 2.614 ( 9.702 0.000 0.882) 9.742 2.651 ( 2.609 0.000 5.816) 6.375 2.787 ( -1.157 -0.000 0.693) 1.348 2.791 ( 2.262 0.000 0.760) 2.386 2.867 ( 3.353 0.000 -2.438) 4.146 2.913 ( 2.250 0.000 4.599) 5.120 2.972 ( -3.446 -0.000 4.220) 5.448 2.984 ( -1.072 -0.000 1.505) 1.847 3.104 ( 1.494 0.000 -1.714) 2.274 3.127 ( 12.880 0.000 -2.642) 13.148 3.160 ( -0.403 -0.000 2.421) 2.455 3.221 ( 11.931 0.000 -6.474) 13.574 3.326 ( 2.632 0.000 4.348) 5.082 3.368 ( -1.736 -0.000 -3.070) 3.527 3.478 ( -5.451 -0.000 -4.460) 7.043 3.663 ( 4.130 0.000 0.702) 4.189 3.700 ( -0.460 -0.000 -1.979) 2.031 3.839 ( -12.022 -0.000 5.017) 13.027 4.020 ( -0.924 -0.000 2.823) 2.970 4.051 ( -6.662 -0.000 -4.285) 7.921 4.083 ( 1.041 0.000 0.429) 1.126 4.294 ( -5.624 -0.000 1.874) 5.928 4.381 ( -8.157 -0.000 -1.908) 8.377 4.489 ( -12.659 -0.000 1.348) 12.731 4.564 ( -12.776 -0.000 3.756) 13.316 4.706 ( -3.012 -0.000 13.296) 13.633 5.162 ( -2.062 -0.000 0.444) 2.109 5.621 ( -4.824 -0.000 0.196) 4.828 5.752 ( -9.387 -0.000 1.407) 9.492 5.776 ( -9.201 -0.000 -2.543) 9.546 6.052 ( -3.499 -0.000 22.658) 22.926 6.333 ( 9.296 0.000 -19.832) 21.903 6.468 ( 3.585 0.000 11.257) 11.814 6.697 ( 6.784 0.000 0.598) 6.810 6.800 ( 2.339 0.000 -7.086) 7.462 7.015 ( 0.530 0.000 3.589) 3.628 7.052 ( 3.103 0.000 -2.216) 3.813 7.708 ( -0.633 -0.000 2.948) 3.015 7.871 ( 1.301 0.000 -4.006) 4.212 8.388 ( -17.623 -0.000 -5.619) 18.497 8.403 ( -1.886 -0.000 -8.682) 8.884 8.929 ( 0.988 0.000 4.979) 5.076 9.140 ( 0.047 0.000 -3.082) 3.082 9.206 ( -1.576 -0.000 16.599) 16.674 9.237 ( -0.321 -0.000 7.914) 7.920 9.791 ( 1.164 0.000 -12.982) 13.035 9.948 ( -4.590 -0.000 -12.577) 13.388 10.585 ( -3.783 -0.000 7.390) 8.302 10.828 ( -6.165 -0.000 -3.012) 6.861 13.138 ( 3.656 0.000 7.544) 8.383 13.557 ( 15.041 0.000 -6.464) 16.371 14.331 ( 3.948 0.000 -0.549) 3.986 14.390 ( -5.166 -0.000 -3.386) 6.177 15.830 ( 5.804 0.000 1.081) 5.904 16.062 ( 5.402 0.000 -10.109) 11.462 16.160 ( 8.555 0.000 5.317) 10.073 16.376 ( -0.613 -0.000 1.303) 1.440 16.436 ( 3.562 0.000 -2.484) 4.343 16.555 ( 3.073 0.000 -5.754) 6.523 17.102 ( -10.127 -0.000 5.109) 11.342 17.397 ( -0.648 -0.000 -4.397) 4.444 ======================= Grid point 116 (46/75) ======================= q-point: ( 0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 15.562 -1.510 5.571) 16.598 1.513 ( 16.359 -8.855 9.871) 21.058 1.761 ( 10.184 2.419 -7.676) 12.980 1.906 ( 4.601 0.491 -5.817) 7.432 2.007 ( -7.211 -0.530 -0.135) 7.232 2.098 ( -10.082 -0.275 3.199) 10.581 2.122 ( -3.440 3.633 -2.475) 5.582 2.194 ( 2.565 1.669 -3.368) 4.551 2.437 ( 3.081 3.092 0.017) 4.366 2.491 ( 2.399 -0.592 3.139) 3.994 2.541 ( 3.082 0.709 0.319) 3.179 2.574 ( -0.533 2.444 4.686) 5.311 2.739 ( -3.260 4.309 2.500) 5.954 2.786 ( 0.574 0.670 1.130) 1.434 2.832 ( 5.295 2.607 2.919) 6.584 2.846 ( 3.430 1.421 0.371) 3.731 2.885 ( -0.924 1.967 1.873) 2.869 2.945 ( 0.658 4.041 3.634) 5.474 2.978 ( 12.379 -0.211 2.684) 12.668 3.104 ( 4.430 3.451 -1.235) 5.750 3.132 ( 2.916 0.244 -1.450) 3.266 3.250 ( -0.311 7.835 -2.500) 8.230 3.292 ( 11.437 -6.253 2.135) 13.208 3.384 ( 0.521 0.788 -1.927) 2.146 3.408 ( 5.568 -0.848 -2.485) 6.156 3.502 ( 19.541 -8.892 -4.547) 21.946 3.650 ( -3.383 2.034 3.339) 5.171 3.760 ( 5.810 -4.081 -0.309) 7.107 3.825 ( -6.913 -5.190 0.828) 8.684 3.977 ( -6.773 -0.522 -3.812) 7.789 4.048 ( 0.818 0.598 0.682) 1.222 4.079 ( 0.893 0.304 0.709) 1.180 4.253 ( -8.526 -1.867 1.232) 8.815 4.344 ( -10.525 -3.934 -1.842) 11.386 4.375 ( -16.060 -1.255 1.117) 16.148 4.430 ( -19.176 -1.709 -1.295) 19.296 4.648 ( 0.477 1.085 21.706) 21.738 5.350 ( -1.255 -12.631 -5.602) 13.875 5.652 ( -4.367 -6.201 5.605) 9.431 5.820 ( -3.022 -17.311 1.996) 17.686 5.949 ( -3.976 -14.777 -1.747) 15.402 6.045 ( -0.727 -6.499 13.335) 14.853 6.255 ( -0.135 5.817 -0.905) 5.888 6.671 ( 5.803 -10.653 -2.269) 12.342 6.817 ( -0.400 -3.443 -7.403) 8.175 6.861 ( 7.584 -4.385 -1.883) 8.960 7.079 ( -2.552 -9.462 4.131) 10.635 7.196 ( 0.844 -10.684 -1.265) 10.791 7.682 ( -2.189 3.153 3.502) 5.196 7.916 ( -1.323 -3.607 -6.685) 7.710 8.160 ( -5.030 5.087 0.065) 7.154 8.353 ( -0.637 2.272 -10.379) 10.644 9.130 ( -1.020 -16.299 3.236) 16.648 9.202 ( -2.353 -2.926 14.314) 14.799 9.306 ( -0.092 -13.113 0.031) 13.113 9.338 ( -0.780 -10.982 5.740) 12.416 9.851 ( 1.182 -4.623 -12.300) 13.193 9.934 ( -4.017 -2.386 -12.847) 13.670 10.552 ( -3.030 0.369 7.370) 7.977 10.785 ( -4.230 -0.352 -2.824) 5.098 13.190 ( 3.330 -2.053 7.772) 8.701 13.639 ( 13.666 4.468 -7.481) 16.208 14.321 ( -6.288 1.624 -1.128) 6.591 14.347 ( 1.776 0.890 -1.452) 2.461 15.858 ( 3.501 1.093 0.653) 3.726 16.059 ( 3.775 4.285 -9.827) 11.366 16.193 ( 6.305 3.215 4.576) 8.428 16.361 ( -0.840 0.957 1.578) 2.028 16.447 ( 3.123 2.007 -2.436) 4.440 16.520 ( 1.942 6.231 -6.327) 9.089 16.915 ( -3.577 5.445 15.330) 16.657 17.477 ( -3.293 -5.046 -8.054) 10.059 ======================= Grid point 117 (47/75) ======================= q-point: ( 0.56 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 10.921 -7.889 -0.612) 13.486 1.757 ( 7.512 -2.684 -1.412) 8.101 1.777 ( 7.227 4.600 -1.684) 8.731 1.896 ( -3.074 -4.093 -0.560) 5.150 1.971 ( -4.512 5.877 -0.476) 7.424 1.987 ( 0.364 -0.663 0.890) 1.168 2.089 ( -7.390 -4.282 3.316) 9.162 2.228 ( 1.270 -3.168 -7.102) 7.880 2.382 ( 1.900 5.357 2.474) 6.199 2.482 ( 0.661 0.493 0.718) 1.093 2.499 ( -1.618 3.023 3.815) 5.129 2.578 ( -0.299 -1.061 5.078) 5.196 2.639 ( 0.540 4.503 -1.379) 4.740 2.678 ( -1.689 9.295 1.767) 9.611 2.761 ( 1.085 3.758 -0.527) 3.946 2.823 ( -0.615 4.088 0.007) 4.134 2.838 ( 1.500 1.948 3.820) 4.543 2.885 ( 1.662 1.330 4.005) 4.535 3.012 ( -1.842 4.401 -1.699) 5.064 3.024 ( 0.941 5.596 0.236) 5.679 3.127 ( 3.712 4.799 -5.332) 8.077 3.198 ( 0.862 -0.864 -5.984) 6.107 3.374 ( 7.099 -1.274 3.747) 8.127 3.511 ( 1.709 4.269 4.040) 6.121 3.554 ( 9.126 -8.918 6.595) 14.363 3.614 ( 7.791 -4.746 -1.116) 9.190 3.762 ( 5.157 1.561 -2.776) 6.062 3.840 ( -0.486 1.302 0.023) 1.390 3.911 ( 11.489 -4.160 -2.097) 12.398 3.949 ( -1.023 -1.853 -2.471) 3.254 4.066 ( 0.275 -3.835 -0.322) 3.858 4.112 ( 1.003 -3.342 0.398) 3.512 4.214 ( -9.351 -2.446 2.243) 9.922 4.260 ( -13.548 -4.066 2.088) 14.299 4.357 ( -13.670 -5.875 -2.012) 15.014 4.403 ( -8.107 -7.464 -2.572) 11.316 4.676 ( -0.903 -3.361 20.308) 20.604 5.504 ( 0.321 -3.113 -10.424) 10.884 5.762 ( -2.091 -8.348 3.799) 9.407 5.953 ( 5.160 5.275 0.930) 7.437 6.139 ( -2.233 -5.841 11.779) 13.336 6.314 ( -3.520 -20.367 3.314) 20.933 6.480 ( -0.794 -26.021 -2.283) 26.133 6.837 ( -0.288 -0.434 -8.064) 8.081 6.916 ( 1.851 -10.911 -0.134) 11.068 7.037 ( 2.687 -11.867 -1.453) 12.254 7.299 ( -2.888 -11.093 1.354) 11.542 7.405 ( -0.435 -9.774 -0.164) 9.785 7.542 ( -1.639 6.101 6.160) 8.824 7.972 ( -0.975 -4.148 -6.752) 7.984 8.199 ( 0.715 -8.171 0.599) 8.225 8.383 ( 0.050 -6.053 -9.823) 11.538 9.229 ( -1.065 -2.685 15.340) 15.609 9.493 ( -0.510 -20.164 2.338) 20.305 9.582 ( -0.119 -15.467 4.305) 16.056 9.631 ( -0.982 -18.179 -1.646) 18.279 9.936 ( -1.153 -3.692 -10.709) 11.386 10.005 ( -0.640 -7.055 -12.134) 14.051 10.522 ( -1.694 0.531 7.626) 7.830 10.779 ( -1.734 -1.749 -3.508) 4.287 13.263 ( 1.645 -3.137 5.468) 6.515 13.605 ( 7.781 8.385 -6.646) 13.229 14.238 ( -4.444 1.809 1.205) 4.947 14.331 ( 0.639 1.864 -1.980) 2.794 15.855 ( 1.368 1.099 0.294) 1.779 15.982 ( 1.599 5.082 -5.997) 8.022 16.144 ( 3.110 5.891 3.468) 7.511 16.328 ( -0.732 1.540 1.632) 2.361 16.362 ( 2.619 9.682 -4.237) 10.888 16.437 ( -0.289 1.383 -2.649) 3.003 16.869 ( -0.315 -0.505 15.798) 15.809 17.506 ( -1.437 -0.375 -9.384) 9.501 ======================= Grid point 118 (48/75) ======================= q-point: ( 0.67 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -0.000 4.783 -3.728) 6.064 1.747 ( -0.000 0.456 1.261) 1.341 1.749 ( 0.000 -7.419 -5.009) 8.951 1.884 ( 0.000 -1.507 -4.636) 4.874 1.947 ( -0.000 1.056 2.756) 2.952 2.084 ( 0.000 -4.628 3.692) 5.920 2.103 ( 0.000 -2.131 -0.468) 2.182 2.299 ( 0.000 -2.484 -4.861) 5.459 2.337 ( 0.000 -2.498 7.372) 7.784 2.431 ( -0.000 8.609 3.658) 9.354 2.462 ( -0.000 3.938 3.417) 5.214 2.480 ( -0.000 2.684 -0.235) 2.694 2.572 ( -0.000 3.978 -0.975) 4.096 2.582 ( 0.000 -0.521 1.312) 1.412 2.697 ( -0.000 2.396 -6.270) 6.712 2.739 ( -0.000 4.407 -1.312) 4.598 2.830 ( 0.000 -0.286 4.231) 4.241 2.883 ( -0.000 7.178 -2.490) 7.598 2.891 ( 0.000 -0.544 2.734) 2.787 2.957 ( -0.000 0.913 4.070) 4.171 3.057 ( -0.000 3.729 -4.690) 5.992 3.194 ( -0.000 1.544 -7.164) 7.329 3.374 ( -0.000 7.925 8.223) 11.420 3.473 ( 0.000 -3.012 5.255) 6.057 3.651 ( -0.000 5.762 -3.289) 6.634 3.680 ( -0.000 7.589 2.871) 8.114 3.721 ( 0.000 -1.155 -3.600) 3.781 3.853 ( 0.000 -8.145 6.099) 10.175 3.897 ( -0.000 4.029 -3.603) 5.406 4.085 ( 0.000 -2.442 5.692) 6.194 4.150 ( 0.000 -6.655 -4.228) 7.884 4.207 ( 0.000 -5.692 4.924) 7.527 4.246 ( 0.000 -4.318 1.705) 4.643 4.363 ( 0.000 -5.404 -2.034) 5.774 4.405 ( 0.000 -9.747 -3.388) 10.319 4.511 ( 0.000 -6.611 -4.371) 7.925 4.749 ( 0.000 -4.775 16.282) 16.967 5.434 ( -0.000 9.475 -7.658) 12.182 5.914 ( 0.000 -7.496 1.232) 7.596 5.957 ( 0.000 -3.529 0.755) 3.609 6.236 ( 0.000 -5.416 13.723) 14.753 6.551 ( 0.000 -5.538 0.765) 5.590 6.806 ( 0.000 -5.687 -9.135) 10.761 6.837 ( 0.000 -0.291 -7.292) 7.298 7.214 ( 0.000 -20.277 7.184) 21.512 7.296 ( -0.000 5.846 2.390) 6.316 7.409 ( 0.000 -21.916 -1.713) 21.983 7.457 ( -0.000 0.302 -2.587) 2.604 7.652 ( 0.000 -10.549 7.149) 12.743 8.057 ( 0.000 -4.452 -4.943) 6.652 8.390 ( 0.000 -9.519 -0.536) 9.534 8.547 ( 0.000 -9.569 -9.977) 13.824 9.289 ( 0.000 -4.112 16.455) 16.961 9.858 ( 0.000 -16.514 0.144) 16.515 9.867 ( 0.000 -13.259 2.562) 13.504 9.960 ( 0.000 -14.487 -2.700) 14.737 10.020 ( 0.000 -7.178 -8.867) 11.408 10.128 ( 0.000 -5.297 -8.500) 10.016 10.509 ( 0.000 -0.069 8.052) 8.052 10.821 ( 0.000 -3.048 -4.938) 5.803 13.331 ( 0.000 -2.940 1.890) 3.495 13.468 ( -0.000 8.480 -3.047) 9.010 14.184 ( -0.000 1.943 1.747) 2.613 14.288 ( -0.000 2.843 -1.980) 3.465 15.848 ( -0.000 0.134 0.365) 0.389 15.920 ( -0.000 1.838 -2.510) 3.111 16.027 ( -0.000 7.345 2.535) 7.770 16.178 ( -0.000 10.184 -2.894) 10.587 16.302 ( -0.000 0.813 1.631) 1.822 16.425 ( 0.000 -0.171 -4.041) 4.044 16.886 ( 0.000 -0.872 13.987) 14.014 17.479 ( -0.000 2.263 -9.038) 9.317 ======================= Grid point 126 (49/75) ======================= q-point: ( 0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 11.582 0.000 11.652) 16.429 1.493 ( 12.147 0.000 7.709) 14.386 1.828 ( 0.728 0.000 -0.060) 0.731 1.921 ( -4.486 -0.000 0.178) 4.490 1.970 ( 4.682 0.000 -7.290) 8.664 2.016 ( -9.184 -0.000 2.269) 9.460 2.144 ( -2.623 -0.000 -7.016) 7.490 2.249 ( 3.148 0.000 -6.077) 6.843 2.465 ( -3.723 -0.000 -4.950) 6.194 2.507 ( 4.461 0.000 6.305) 7.723 2.586 ( 2.684 0.000 -3.452) 4.372 2.606 ( 0.515 0.000 5.327) 5.352 2.770 ( 0.084 0.000 4.896) 4.897 2.783 ( -1.668 -0.000 5.103) 5.369 2.881 ( 0.406 0.000 3.542) 3.565 2.893 ( 0.562 0.000 4.311) 4.347 2.906 ( 0.923 0.000 -1.206) 1.519 2.987 ( 1.248 0.000 0.767) 1.465 3.051 ( 5.341 0.000 0.345) 5.353 3.161 ( 0.939 0.000 1.744) 1.980 3.253 ( 6.784 0.000 -2.184) 7.127 3.266 ( 12.943 0.000 8.120) 15.279 3.333 ( -0.789 -0.000 -2.688) 2.801 3.379 ( -5.894 -0.000 -5.116) 7.804 3.471 ( 12.401 0.000 -2.746) 12.702 3.586 ( 20.521 0.000 -3.385) 20.798 3.643 ( -6.505 -0.000 1.820) 6.755 3.669 ( -1.221 -0.000 -2.061) 2.395 3.773 ( 3.172 0.000 0.799) 3.271 3.930 ( -3.388 -0.000 -4.406) 5.558 4.058 ( 1.443 0.000 2.975) 3.306 4.108 ( 2.025 0.000 0.301) 2.047 4.176 ( -6.357 -0.000 -0.859) 6.415 4.203 ( -11.675 -0.000 -0.574) 11.689 4.235 ( -19.268 -0.000 -0.835) 19.286 4.242 ( -12.418 -0.000 -0.606) 12.432 4.703 ( 0.289 0.000 23.718) 23.720 5.135 ( -0.942 -0.000 1.092) 1.442 5.560 ( -2.093 -0.000 4.558) 5.015 5.641 ( -3.405 -0.000 -0.439) 3.433 5.664 ( -3.583 -0.000 -1.969) 4.089 6.020 ( -0.631 -0.000 20.043) 20.053 6.453 ( 4.063 0.000 -22.595) 22.958 6.529 ( 2.407 0.000 11.125) 11.383 6.749 ( 0.516 0.000 -3.370) 3.409 6.893 ( 6.818 0.000 -2.898) 7.408 6.995 ( -3.002 -0.000 1.326) 3.282 7.081 ( 0.656 0.000 -4.067) 4.119 7.696 ( -0.513 -0.000 3.914) 3.947 7.869 ( -1.015 -0.000 -6.182) 6.264 8.184 ( -5.916 -0.000 -0.822) 5.973 8.379 ( -0.789 -0.000 -10.776) 10.805 8.940 ( 0.358 0.000 4.929) 4.942 9.139 ( -0.093 -0.000 -2.766) 2.768 9.189 ( -0.454 -0.000 15.199) 15.206 9.233 ( -0.117 -0.000 7.815) 7.816 9.817 ( 1.654 0.000 -14.264) 14.360 9.882 ( -2.965 -0.000 -11.911) 12.275 10.536 ( -1.651 -0.000 7.239) 7.425 10.753 ( -2.448 -0.000 -2.428) 3.448 13.196 ( 2.249 0.000 10.061) 10.309 13.788 ( 9.958 0.000 -10.362) 14.372 14.280 ( -6.075 -0.000 0.692) 6.114 14.369 ( 0.903 0.000 -2.025) 2.218 15.894 ( 1.872 0.000 0.759) 2.020 16.129 ( 2.134 0.000 -11.822) 12.013 16.271 ( 3.983 0.000 4.903) 6.317 16.363 ( -0.842 -0.000 2.170) 2.327 16.494 ( 2.684 0.000 -2.620) 3.751 16.596 ( 1.705 0.000 -5.896) 6.138 16.944 ( -6.709 -0.000 13.163) 14.774 17.388 ( -0.379 -0.000 -5.326) 5.340 ======================= Grid point 127 (50/75) ======================= q-point: ( 0.56 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 0.000 -1.175 5.166) 5.298 1.706 ( 0.000 -8.842 7.343) 11.494 1.839 ( 0.000 -1.191 0.739) 1.402 1.908 ( -0.000 3.837 4.030) 5.564 1.922 ( 0.000 -1.480 -0.892) 1.728 1.998 ( -0.000 0.594 -5.521) 5.553 2.078 ( -0.000 4.714 -4.443) 6.478 2.225 ( -0.000 2.371 -8.756) 9.071 2.459 ( 0.000 -1.153 -3.936) 4.102 2.525 ( -0.000 0.792 7.274) 7.317 2.540 ( -0.000 5.704 -2.920) 6.408 2.585 ( -0.000 1.624 5.524) 5.758 2.709 ( -0.000 3.814 3.538) 5.202 2.796 ( 0.000 -0.302 3.383) 3.396 2.832 ( -0.000 5.975 1.837) 6.252 2.870 ( -0.000 1.105 4.813) 4.938 2.886 ( -0.000 2.474 -0.316) 2.494 2.952 ( -0.000 4.083 3.779) 5.563 3.065 ( -0.000 1.527 -0.371) 1.572 3.147 ( -0.000 1.946 -3.297) 3.829 3.230 ( -0.000 7.110 -2.723) 7.614 3.238 ( -0.000 4.636 -4.815) 6.684 3.351 ( 0.000 -3.569 3.395) 4.926 3.434 ( 0.000 -6.946 5.690) 8.979 3.556 ( 0.000 -3.042 -5.399) 6.197 3.596 ( -0.000 2.351 4.899) 5.434 3.768 ( 0.000 -6.240 0.193) 6.243 3.796 ( 0.000 -8.635 -0.958) 8.688 3.839 ( 0.000 -6.522 -4.976) 8.203 3.894 ( -0.000 2.254 -5.137) 5.610 4.047 ( -0.000 1.254 3.788) 3.991 4.126 ( -0.000 1.189 0.768) 1.416 4.139 ( 0.000 -0.596 0.870) 1.054 4.155 ( 0.000 -1.235 -1.632) 2.046 4.171 ( 0.000 -3.012 -0.513) 3.056 4.229 ( 0.000 -5.827 -1.323) 5.975 4.653 ( -0.000 1.501 23.183) 23.232 5.338 ( 0.000 -12.795 -5.128) 13.784 5.611 ( 0.000 -6.003 6.507) 8.853 5.785 ( 0.000 -21.353 1.605) 21.413 5.919 ( 0.000 -20.940 -3.130) 21.173 6.046 ( 0.000 -3.013 18.548) 18.791 6.258 ( -0.000 10.831 -5.433) 12.117 6.724 ( 0.000 -10.210 -2.624) 10.541 6.812 ( 0.000 -3.243 -8.215) 8.832 6.952 ( 0.000 -2.080 -1.683) 2.676 7.038 ( 0.000 -9.474 3.621) 10.142 7.201 ( 0.000 -10.243 -2.572) 10.561 7.658 ( -0.000 4.462 3.958) 5.965 7.897 ( 0.000 -3.076 -7.113) 7.750 8.122 ( -0.000 0.575 1.561) 1.664 8.348 ( -0.000 1.504 -10.733) 10.838 9.120 ( 0.000 -16.421 3.573) 16.805 9.185 ( 0.000 -1.736 13.060) 13.175 9.305 ( 0.000 -13.673 -0.544) 13.684 9.332 ( 0.000 -9.865 6.913) 12.046 9.877 ( 0.000 -5.083 -14.364) 15.237 9.883 ( 0.000 -1.667 -11.021) 11.146 10.525 ( -0.000 0.398 7.316) 7.327 10.748 ( 0.000 -0.676 -2.624) 2.710 13.223 ( 0.000 -1.759 9.121) 9.289 13.781 ( -0.000 5.358 -10.699) 11.966 14.242 ( -0.000 0.915 2.079) 2.272 14.363 ( -0.000 1.012 -2.259) 2.475 15.887 ( -0.000 1.341 0.548) 1.448 16.092 ( -0.000 4.565 -10.681) 11.615 16.253 ( -0.000 3.576 4.286) 5.582 16.349 ( -0.000 0.992 2.193) 2.407 16.478 ( -0.000 2.532 -2.478) 3.542 16.537 ( -0.000 6.586 -6.010) 8.916 16.877 ( -0.000 1.955 16.716) 16.830 17.448 ( 0.000 -4.410 -7.477) 8.681 ======================= Grid point 170 (51/75) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.931 ( 0.000 0.000 -20.736) 20.736 0.931 ( 0.000 0.000 20.736) 20.736 0.952 ( 0.000 0.000 -19.014) 19.014 0.952 ( 0.000 0.000 19.014) 19.014 1.605 ( 0.000 0.000 -31.543) 31.543 1.605 ( 0.000 0.000 31.543) 31.543 2.106 ( 0.000 0.000 -5.602) 5.602 2.106 ( 0.000 0.000 5.602) 5.602 2.227 ( 0.000 0.000 -1.830) 1.830 2.227 ( 0.000 0.000 1.830) 1.830 2.455 ( 0.000 0.000 -10.590) 10.590 2.455 ( 0.000 0.000 10.590) 10.590 2.723 ( 0.000 0.000 -2.422) 2.422 2.723 ( 0.000 0.000 2.422) 2.422 2.912 ( 0.000 0.000 -0.695) 0.695 2.912 ( 0.000 0.000 0.695) 0.695 3.001 ( 0.000 0.000 -5.951) 5.951 3.001 ( 0.000 0.000 5.951) 5.951 3.040 ( 0.000 0.000 -0.761) 0.761 3.040 ( 0.000 0.000 0.761) 0.761 3.414 ( 0.000 0.000 -3.229) 3.229 3.414 ( 0.000 0.000 3.229) 3.229 3.448 ( 0.000 0.000 -5.752) 5.752 3.448 ( 0.000 0.000 5.752) 5.752 3.601 ( 0.000 0.000 -2.134) 2.134 3.601 ( 0.000 0.000 2.134) 2.134 3.894 ( 0.000 0.000 -5.861) 5.861 3.894 ( 0.000 0.000 5.861) 5.861 4.031 ( 0.000 0.000 -0.410) 0.410 4.031 ( 0.000 0.000 0.410) 0.410 4.112 ( 0.000 0.000 -4.671) 4.671 4.112 ( 0.000 0.000 4.671) 4.671 4.438 ( 0.000 0.000 -0.363) 0.363 4.438 ( 0.000 0.000 0.363) 0.363 4.570 ( 0.000 0.000 -4.724) 4.724 4.570 ( 0.000 0.000 4.724) 4.724 4.856 ( 0.000 0.000 -26.614) 26.614 4.856 ( 0.000 0.000 26.614) 26.614 5.712 ( 0.000 0.000 -1.899) 1.899 5.712 ( 0.000 0.000 1.899) 1.899 6.194 ( 0.000 0.000 -6.379) 6.379 6.194 ( 0.000 0.000 6.379) 6.379 6.538 ( 0.000 0.000 -5.584) 5.584 6.538 ( 0.000 0.000 5.584) 5.584 6.614 ( 0.000 0.000 -8.569) 8.569 6.614 ( 0.000 0.000 8.569) 8.569 7.055 ( 0.000 0.000 -6.302) 6.302 7.055 ( 0.000 0.000 6.302) 6.302 7.715 ( 0.000 0.000 -1.243) 1.243 7.715 ( 0.000 0.000 1.243) 1.243 8.893 ( 0.000 0.000 -14.008) 14.008 8.893 ( 0.000 0.000 14.008) 14.008 9.028 ( 0.000 0.000 -6.727) 6.727 9.028 ( 0.000 0.000 6.727) 6.727 9.475 ( 0.000 0.000 -13.255) 13.255 9.475 ( 0.000 0.000 13.255) 13.255 10.144 ( 0.000 0.000 -1.558) 1.558 10.144 ( 0.000 0.000 1.558) 1.558 10.765 ( 0.000 0.000 -3.587) 3.587 10.765 ( 0.000 0.000 3.587) 3.587 13.186 ( 0.000 0.000 -1.281) 1.281 13.186 ( 0.000 0.000 1.281) 1.281 13.935 ( 0.000 0.000 -0.823) 0.823 13.935 ( 0.000 0.000 0.823) 0.823 15.434 ( 0.000 0.000 -0.099) 0.099 15.434 ( 0.000 0.000 0.099) 0.099 15.900 ( 0.000 0.000 -2.312) 2.312 15.900 ( 0.000 0.000 2.312) 2.312 16.431 ( 0.000 0.000 -1.903) 1.903 16.431 ( 0.000 0.000 1.903) 1.903 17.326 ( 0.000 0.000 -4.210) 4.210 17.326 ( 0.000 0.000 4.210) 4.210 ======================= Grid point 172 (52/75) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 3.790 0.628 -18.492) 18.886 0.933 ( 3.790 0.628 18.492) 18.886 1.059 ( 6.473 -9.168 -17.665) 20.928 1.059 ( 6.473 -9.168 17.665) 20.928 1.785 ( 8.095 -11.361 -22.271) 26.279 1.785 ( 8.095 -11.361 22.271) 26.279 2.159 ( 0.831 -5.280 -6.579) 8.477 2.159 ( 0.831 -5.280 6.579) 8.477 2.218 ( 0.480 1.057 -2.159) 2.452 2.218 ( 0.480 1.057 2.159) 2.452 2.474 ( 0.519 -1.338 -9.213) 9.324 2.474 ( 0.519 -1.338 9.213) 9.324 2.715 ( -2.265 -0.353 -2.689) 3.534 2.715 ( -2.265 -0.353 2.689) 3.534 2.861 ( -0.919 5.013 -1.146) 5.223 2.861 ( -0.919 5.013 1.146) 5.223 2.948 ( -3.229 3.033 -0.489) 4.457 2.948 ( -3.229 3.033 0.489) 4.457 3.013 ( 3.582 4.456 -2.543) 6.257 3.013 ( 3.582 4.456 2.543) 6.257 3.276 ( -3.693 6.290 -1.989) 7.560 3.276 ( -3.693 6.290 1.989) 7.560 3.307 ( -0.994 8.958 -1.992) 9.230 3.307 ( -0.994 8.958 1.992) 9.230 3.613 ( -4.784 4.838 -3.688) 7.739 3.613 ( -4.784 4.838 3.688) 7.739 3.810 ( -7.733 -1.082 -2.939) 8.343 3.810 ( -7.733 -1.082 2.939) 8.343 4.080 ( -4.850 -4.554 -2.881) 7.250 4.080 ( -4.850 -4.554 2.881) 7.250 4.221 ( 10.048 -3.717 -4.395) 11.580 4.221 ( 10.048 -3.717 4.395) 11.580 4.440 ( 0.219 0.057 -2.675) 2.685 4.440 ( 0.219 0.057 2.675) 2.685 4.601 ( 1.458 -2.040 -3.287) 4.135 4.601 ( 1.458 -2.040 3.287) 4.135 4.911 ( 3.715 -3.182 -24.053) 24.545 4.911 ( 3.715 -3.182 24.053) 24.545 5.818 ( 0.372 -9.532 -9.489) 13.455 5.818 ( 0.372 -9.532 9.489) 13.455 6.194 ( -1.386 -1.388 -5.785) 6.108 6.194 ( -1.386 -1.388 5.785) 6.108 6.556 ( -1.740 -3.324 -7.732) 8.594 6.556 ( -1.740 -3.324 7.732) 8.594 6.760 ( -0.561 -12.788 -5.765) 14.038 6.760 ( -0.561 -12.788 5.765) 14.038 7.216 ( -0.008 -15.315 -10.052) 18.319 7.216 ( -0.008 -15.315 10.052) 18.319 7.782 ( 0.598 -6.039 -2.420) 6.533 7.782 ( 0.598 -6.039 2.420) 6.533 8.446 ( -2.829 23.707 -9.166) 25.574 8.446 ( -2.829 23.707 9.166) 25.574 9.346 ( -1.562 -15.748 -4.675) 16.502 9.346 ( -1.562 -15.748 4.675) 16.502 9.546 ( 0.068 -7.023 -12.561) 14.391 9.546 ( 0.068 -7.023 12.561) 14.391 10.131 ( -14.864 -5.674 -8.521) 18.049 10.131 ( -14.864 -5.674 8.521) 18.049 10.786 ( 4.423 0.582 -5.267) 6.903 10.786 ( 4.423 0.582 5.267) 6.903 13.183 ( -2.093 -0.852 -2.064) 3.060 13.183 ( -2.093 -0.852 2.064) 3.060 13.997 ( 10.173 -0.911 -0.869) 10.251 13.997 ( 10.173 -0.911 0.869) 10.251 15.490 ( 7.191 -1.865 -1.167) 7.520 15.490 ( 7.191 -1.865 1.167) 7.520 15.915 ( 2.729 -0.137 -2.357) 3.608 15.915 ( 2.729 -0.137 2.357) 3.608 16.433 ( -0.293 -0.185 -1.900) 1.932 16.433 ( -0.293 -0.185 1.900) 1.932 17.308 ( 0.072 1.894 -14.585) 14.708 17.308 ( 0.072 1.894 14.585) 14.708 ======================= Grid point 174 (53/75) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 5.906 -7.660 -12.269) 15.624 1.045 ( 5.906 -7.660 12.269) 15.624 1.340 ( 7.022 -12.931 -13.835) 20.198 1.340 ( 7.022 -12.931 13.835) 20.198 2.024 ( 6.307 -5.243 -9.257) 12.368 2.024 ( 6.307 -5.243 9.257) 12.368 2.162 ( -1.085 3.378 -2.999) 4.646 2.162 ( -1.085 3.378 2.999) 4.646 2.368 ( 6.507 -10.814 -12.499) 17.763 2.368 ( 6.507 -10.814 12.499) 17.763 2.494 ( 1.015 -0.344 -4.995) 5.109 2.494 ( 1.015 -0.344 4.995) 5.109 2.703 ( -3.078 0.250 -2.286) 3.842 2.703 ( -3.078 0.250 2.286) 3.842 2.754 ( -0.535 3.046 -3.055) 4.347 2.754 ( -0.535 3.046 3.055) 4.347 2.856 ( -1.084 3.816 -1.509) 4.245 2.856 ( -1.084 3.816 1.509) 4.245 2.970 ( -1.629 2.544 -2.813) 4.128 2.970 ( -1.629 2.544 2.813) 4.128 3.076 ( -0.625 9.143 -1.385) 9.269 3.076 ( -0.625 9.143 1.385) 9.269 3.240 ( 1.320 -0.068 -2.843) 3.135 3.240 ( 1.320 -0.068 2.843) 3.135 3.427 ( -6.314 6.612 -2.659) 9.521 3.427 ( -6.314 6.612 2.659) 9.521 3.764 ( -5.971 0.923 -1.088) 6.140 3.764 ( -5.971 0.923 1.088) 6.140 4.118 ( -4.748 -3.383 -4.702) 7.490 4.118 ( -4.748 -3.383 4.702) 7.490 4.328 ( 0.079 -0.862 -2.282) 2.440 4.328 ( 0.079 -0.862 2.282) 2.440 4.459 ( 2.969 -2.173 -2.237) 4.306 4.459 ( 2.969 -2.173 2.237) 4.306 4.652 ( 2.572 -1.306 -3.771) 4.748 4.652 ( 2.572 -1.306 3.771) 4.748 5.010 ( 4.600 -3.074 -17.290) 18.153 5.010 ( 4.600 -3.074 17.290) 18.153 5.986 ( -1.373 -6.139 -7.675) 9.924 5.986 ( -1.373 -6.139 7.675) 9.924 6.269 ( 0.907 -7.306 -1.521) 7.518 6.269 ( 0.907 -7.306 1.521) 7.518 6.611 ( 1.862 -2.209 -11.163) 11.531 6.611 ( 1.862 -2.209 11.163) 11.531 7.070 ( -5.773 -21.436 -6.029) 23.004 7.070 ( -5.773 -21.436 6.029) 23.004 7.494 ( -0.294 -8.329 -6.857) 10.792 7.494 ( -0.294 -8.329 6.857) 10.792 7.883 ( -2.200 -2.249 -10.901) 11.346 7.883 ( -2.200 -2.249 10.901) 11.346 8.158 ( 1.372 -0.171 -2.964) 3.271 8.158 ( 1.372 -0.171 2.964) 3.271 9.588 ( -0.462 -10.871 -9.134) 14.207 9.588 ( -0.462 -10.871 9.134) 14.207 9.723 ( -0.411 -10.864 -10.324) 14.992 9.723 ( -0.411 -10.864 10.324) 14.992 10.126 ( -14.982 -7.130 -8.385) 18.590 10.126 ( -14.982 -7.130 8.385) 18.590 10.796 ( 1.916 1.276 -6.154) 6.571 10.796 ( 1.916 1.276 6.154) 6.571 13.189 ( -1.703 -1.407 -3.207) 3.894 13.189 ( -1.703 -1.407 3.207) 3.894 14.105 ( 10.338 -0.892 -1.780) 10.528 14.105 ( 10.338 -0.892 1.780) 10.528 15.597 ( 7.260 -2.636 -1.584) 7.885 15.597 ( 7.260 -2.636 1.584) 7.885 15.940 ( 3.582 0.595 -2.410) 4.358 15.940 ( 3.582 0.595 2.410) 4.358 16.425 ( -0.717 0.695 -2.255) 2.466 16.425 ( -0.717 0.695 2.255) 2.466 17.261 ( 0.202 2.771 -17.489) 17.708 17.261 ( 0.202 2.771 17.489) 17.708 ======================= Grid point 176 (54/75) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 5.669 -10.700 -4.154) 12.802 1.282 ( 5.669 -10.700 4.154) 12.802 1.638 ( 4.788 -12.266 -9.382) 16.168 1.638 ( 4.788 -12.266 9.382) 16.168 2.055 ( -1.736 4.109 -4.065) 6.036 2.055 ( -1.736 4.109 4.065) 6.036 2.146 ( 2.418 -3.087 -6.218) 7.351 2.146 ( 2.418 -3.087 6.218) 7.351 2.446 ( 0.217 2.697 -2.618) 3.765 2.446 ( 0.217 2.697 2.618) 3.765 2.585 ( 4.425 1.636 -1.899) 5.085 2.585 ( 4.425 1.636 1.899) 5.085 2.653 ( -0.123 4.448 -3.996) 5.981 2.653 ( -0.123 4.448 3.996) 5.981 2.717 ( -1.878 0.558 -1.699) 2.593 2.717 ( -1.878 0.558 1.699) 2.593 2.807 ( -3.278 2.284 -1.460) 4.253 2.807 ( -3.278 2.284 1.460) 4.253 2.852 ( -1.089 -2.483 -4.163) 4.968 2.852 ( -1.089 -2.483 4.163) 4.968 3.040 ( 3.023 -0.160 -3.393) 4.548 3.040 ( 3.023 -0.160 3.393) 4.548 3.222 ( -0.297 3.271 -1.836) 3.763 3.222 ( -0.297 3.271 1.836) 3.763 3.396 ( 3.334 -6.317 -4.797) 8.604 3.396 ( 3.334 -6.317 4.797) 8.604 3.678 ( -4.339 3.035 -2.619) 5.907 3.678 ( -4.339 3.035 2.619) 5.907 4.116 ( -5.392 -0.372 -7.820) 9.506 4.116 ( -5.392 -0.372 7.820) 9.506 4.271 ( -6.921 1.879 -3.443) 7.955 4.271 ( -6.921 1.879 3.443) 7.955 4.552 ( 5.075 -2.461 -3.661) 6.724 4.552 ( 5.075 -2.461 3.661) 6.724 4.693 ( 1.894 -0.981 -4.371) 4.864 4.693 ( 1.894 -0.981 4.371) 4.864 5.095 ( 3.724 -1.928 -9.485) 10.370 5.095 ( 3.724 -1.928 9.485) 10.370 6.041 ( -2.330 -2.371 -2.196) 3.984 6.041 ( -2.330 -2.371 2.196) 3.984 6.432 ( 1.226 -6.927 -3.767) 7.980 6.432 ( 1.226 -6.927 3.767) 7.980 6.673 ( 2.783 -2.013 -9.527) 10.127 6.673 ( 2.783 -2.013 9.527) 10.127 7.400 ( -4.810 -9.130 -3.107) 10.777 7.400 ( -4.810 -9.130 3.107) 10.777 7.483 ( -1.327 -3.115 -4.478) 5.614 7.483 ( -1.327 -3.115 4.478) 5.614 7.945 ( -0.827 -5.539 -11.042) 12.381 7.945 ( -0.827 -5.539 11.042) 12.381 8.350 ( 1.934 -11.687 -5.444) 13.037 8.350 ( 1.934 -11.687 5.444) 13.037 9.749 ( -0.034 -5.725 -13.982) 15.108 9.749 ( -0.034 -5.725 13.982) 15.108 9.926 ( -0.951 -10.013 -8.358) 13.077 9.926 ( -0.951 -10.013 8.358) 13.077 10.160 ( -9.268 -7.017 -4.192) 12.358 10.160 ( -9.268 -7.017 4.192) 12.358 10.777 ( -0.242 1.179 -6.598) 6.707 10.777 ( -0.242 1.179 6.598) 6.707 13.206 ( -0.785 -1.330 -4.311) 4.580 13.206 ( -0.785 -1.330 4.311) 4.580 14.195 ( 6.815 -0.858 -1.399) 7.010 14.195 ( 6.815 -0.858 1.399) 7.010 15.707 ( 4.751 -3.452 -1.324) 6.020 15.707 ( 4.751 -3.452 1.324) 6.020 15.943 ( 2.557 1.915 -2.272) 3.920 15.943 ( 2.557 1.915 2.272) 3.920 16.398 ( -0.801 1.269 -2.864) 3.234 16.398 ( -0.801 1.269 2.864) 3.234 17.215 ( 0.265 2.112 -15.224) 15.372 17.215 ( 0.265 2.112 15.224) 15.372 ======================= Grid point 178 (55/75) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 2.955 -5.771 -3.001) 7.145 1.494 ( 2.955 -5.771 3.001) 7.145 1.857 ( 1.540 -6.032 -1.119) 6.325 1.857 ( 1.540 -6.032 1.119) 6.325 1.976 ( -0.833 1.340 -5.025) 5.267 1.976 ( -0.833 1.340 5.025) 5.267 2.229 ( 1.449 -3.026 -4.989) 6.013 2.229 ( 1.449 -3.026 4.989) 6.013 2.354 ( -0.950 5.297 -1.259) 5.527 2.354 ( -0.950 5.297 1.259) 5.527 2.498 ( -0.900 4.303 -4.842) 6.540 2.498 ( -0.900 4.303 4.842) 6.540 2.566 ( -0.507 2.359 -4.072) 4.733 2.566 ( -0.507 2.359 4.072) 4.733 2.689 ( 0.031 1.095 -2.957) 3.153 2.689 ( 0.031 1.095 2.957) 3.153 2.775 ( -1.887 -0.863 -1.303) 2.450 2.775 ( -1.887 -0.863 1.303) 2.450 2.917 ( 0.485 -0.736 -0.897) 1.258 2.917 ( 0.485 -0.736 0.897) 1.258 3.060 ( 0.812 0.461 -2.155) 2.349 3.060 ( 0.812 0.461 2.155) 2.349 3.253 ( 3.642 -4.410 -5.034) 7.619 3.253 ( 3.642 -4.410 5.034) 7.619 3.497 ( -2.445 1.780 -2.726) 4.071 3.497 ( -2.445 1.780 2.726) 4.071 3.663 ( 5.173 -4.192 -4.275) 7.913 3.663 ( 5.173 -4.192 4.275) 7.913 4.025 ( -6.653 3.408 -7.799) 10.802 4.025 ( -6.653 3.408 7.799) 10.802 4.202 ( -2.633 0.447 -6.001) 6.568 4.202 ( -2.633 0.447 6.001) 6.568 4.616 ( 2.026 -0.845 -3.430) 4.072 4.616 ( 2.026 -0.845 3.430) 4.072 4.718 ( 0.636 -0.457 -5.114) 5.174 4.718 ( 0.636 -0.457 5.114) 5.174 5.142 ( 1.430 -0.613 -3.782) 4.090 5.142 ( 1.430 -0.613 3.782) 4.090 6.057 ( -0.958 -0.845 -0.980) 1.610 6.057 ( -0.958 -0.845 0.980) 1.610 6.528 ( 0.160 -2.371 -2.060) 3.145 6.528 ( 0.160 -2.371 2.060) 3.145 6.722 ( 1.331 -0.851 -4.876) 5.126 6.722 ( 1.331 -0.851 4.876) 5.126 7.337 ( -0.614 2.580 -5.138) 5.783 7.337 ( -0.614 2.580 5.138) 5.783 7.671 ( -1.430 -6.908 -5.514) 8.954 7.671 ( -1.430 -6.908 5.514) 8.954 8.022 ( -0.208 -2.367 -7.873) 8.223 8.022 ( -0.208 -2.367 7.873) 8.223 8.528 ( 0.675 -4.735 -5.433) 7.239 8.528 ( 0.675 -4.735 5.433) 7.239 9.812 ( -0.385 -1.470 -15.889) 15.962 9.812 ( -0.385 -1.470 15.889) 15.962 10.061 ( -0.486 -4.078 -5.444) 6.819 10.061 ( -0.486 -4.078 5.444) 6.819 10.217 ( -2.643 -3.235 -1.971) 4.619 10.217 ( -2.643 -3.235 1.971) 4.619 10.756 ( -0.429 0.468 -7.631) 7.657 10.756 ( -0.429 0.468 7.631) 7.657 13.221 ( -0.198 -0.546 -5.152) 5.185 13.221 ( -0.198 -0.546 5.152) 5.185 14.247 ( 2.352 -0.390 -0.791) 2.512 14.247 ( 2.352 -0.390 0.791) 2.512 15.801 ( 1.830 -2.882 -1.505) 3.731 15.801 ( 1.830 -2.882 1.505) 3.731 15.912 ( 0.681 2.312 -1.713) 2.957 15.912 ( 0.681 2.312 1.713) 2.957 16.373 ( -0.332 0.628 -3.121) 3.201 16.373 ( -0.332 0.628 3.121) 3.201 17.189 ( 0.121 0.737 -13.267) 13.288 17.189 ( 0.121 0.737 13.267) 13.288 ======================= Grid point 190 (56/75) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 9.706 0.000 -6.653) 11.767 1.013 ( 9.706 0.000 6.653) 11.767 1.053 ( 10.254 0.000 -6.850) 12.332 1.053 ( 10.254 0.000 6.850) 12.332 1.764 ( 18.223 0.000 -27.222) 32.758 1.764 ( 18.223 0.000 27.222) 32.758 2.123 ( 2.177 0.000 -5.249) 5.682 2.123 ( 2.177 0.000 5.249) 5.682 2.232 ( 0.418 0.000 -1.323) 1.388 2.232 ( 0.418 0.000 1.323) 1.388 2.468 ( 2.089 0.000 -9.954) 10.171 2.468 ( 2.089 0.000 9.954) 10.171 2.687 ( -3.701 -0.000 -2.067) 4.239 2.687 ( -3.701 -0.000 2.067) 4.239 2.900 ( -4.386 -0.000 -1.741) 4.719 2.900 ( -4.386 -0.000 1.741) 4.719 2.946 ( -0.725 -0.000 -1.489) 1.656 2.946 ( -0.725 -0.000 1.489) 1.656 3.089 ( 2.324 0.000 -1.605) 2.825 3.089 ( 2.324 0.000 1.605) 2.825 3.302 ( -12.645 -0.000 -0.558) 12.657 3.302 ( -12.645 -0.000 0.558) 12.657 3.406 ( -2.976 -0.000 -2.374) 3.807 3.406 ( -2.976 -0.000 2.374) 3.807 3.598 ( 0.689 0.000 -0.890) 1.126 3.598 ( 0.689 0.000 0.890) 1.126 3.692 ( -14.797 -0.000 -6.414) 16.127 3.692 ( -14.797 -0.000 6.414) 16.127 4.016 ( -0.313 -0.000 -0.034) 0.314 4.016 ( -0.313 -0.000 0.034) 0.314 4.275 ( 9.805 0.000 -2.940) 10.236 4.275 ( 9.805 0.000 2.940) 10.236 4.396 ( -8.165 -0.000 -3.461) 8.868 4.396 ( -8.165 -0.000 3.461) 8.868 4.631 ( 7.662 0.000 -2.326) 8.007 4.631 ( 7.662 0.000 2.326) 8.007 4.919 ( 6.019 0.000 -23.084) 23.855 4.919 ( 6.019 0.000 23.084) 23.855 5.712 ( -0.062 -0.000 -3.085) 3.086 5.712 ( -0.062 -0.000 3.085) 3.086 6.150 ( -5.814 -0.000 -4.859) 7.577 6.150 ( -5.814 -0.000 4.859) 7.577 6.457 ( -3.405 -0.000 -4.566) 5.696 6.457 ( -3.405 -0.000 4.566) 5.696 6.690 ( 3.509 0.000 -1.146) 3.691 6.690 ( 3.509 0.000 1.146) 3.691 7.039 ( -1.314 -0.000 -2.535) 2.855 7.039 ( -1.314 -0.000 2.535) 2.855 7.732 ( 1.820 0.000 -1.935) 2.656 7.732 ( 1.820 0.000 1.935) 2.656 8.780 ( -13.353 -0.000 -13.973) 19.327 8.780 ( -13.353 -0.000 13.973) 19.327 9.023 ( 0.074 0.000 -5.960) 5.961 9.023 ( 0.074 0.000 5.960) 5.961 9.477 ( 0.132 0.000 -13.262) 13.262 9.477 ( 0.132 0.000 13.262) 13.262 9.917 ( -17.510 -0.000 -13.232) 21.947 9.917 ( -17.510 -0.000 13.232) 21.947 10.827 ( 2.544 0.000 -7.394) 7.820 10.827 ( 2.544 0.000 7.394) 7.820 13.164 ( -0.243 -0.000 -0.767) 0.804 13.164 ( -0.243 -0.000 0.767) 0.804 14.102 ( 13.941 0.000 -4.239) 14.572 14.102 ( 13.941 0.000 4.239) 14.572 15.572 ( 13.554 0.000 -4.550) 14.298 15.572 ( 13.554 0.000 4.550) 14.298 15.956 ( 7.108 0.000 -3.488) 7.918 15.956 ( 7.108 0.000 3.488) 7.918 16.427 ( -0.383 -0.000 -1.990) 2.026 16.427 ( -0.383 -0.000 1.990) 2.026 17.325 ( -0.279 -0.000 -4.137) 4.146 17.325 ( -0.279 -0.000 4.137) 4.146 ======================= Grid point 192 (57/75) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 10.775 1.545 -16.588) 19.841 1.060 ( 10.775 1.545 16.588) 19.841 1.237 ( 13.561 -7.121 -14.084) 20.808 1.237 ( 13.561 -7.121 14.084) 20.808 2.013 ( 15.211 -4.505 -11.418) 19.546 2.013 ( 15.211 -4.505 11.418) 19.546 2.196 ( 2.884 -1.291 -4.728) 5.687 2.196 ( 2.884 -1.291 4.728) 5.687 2.238 ( 4.161 -5.052 -6.025) 8.896 2.238 ( 4.161 -5.052 6.025) 8.896 2.505 ( 3.619 -0.481 -7.514) 8.354 2.505 ( 3.619 -0.481 7.514) 8.354 2.662 ( -3.077 -1.114 -1.602) 3.644 2.662 ( -3.077 -1.114 1.602) 3.644 2.812 ( -3.872 3.527 -1.927) 5.581 2.812 ( -3.872 3.527 1.927) 5.581 2.913 ( -2.114 3.515 -1.560) 4.388 2.913 ( -2.114 3.515 1.560) 4.388 3.047 ( 0.023 4.701 -2.460) 5.306 3.047 ( 0.023 4.701 2.460) 5.306 3.189 ( -4.737 0.826 -1.535) 5.048 3.189 ( -4.737 0.826 1.535) 5.048 3.273 ( -2.736 7.504 -2.218) 8.290 3.273 ( -2.736 7.504 2.218) 8.290 3.486 ( -8.661 5.505 -5.931) 11.853 3.486 ( -8.661 5.505 5.931) 11.853 3.701 ( -2.791 -3.510 -2.757) 5.264 3.701 ( -2.791 -3.510 2.757) 5.264 4.038 ( -0.695 -2.055 -1.407) 2.586 4.038 ( -0.695 -2.055 1.407) 2.586 4.292 ( -7.862 -0.154 -2.891) 8.378 4.292 ( -7.862 -0.154 2.891) 8.378 4.406 ( 2.263 -4.036 -2.798) 5.407 4.406 ( 2.263 -4.036 2.798) 5.407 4.677 ( 3.537 0.474 -3.481) 4.985 4.677 ( 3.537 0.474 3.481) 4.985 4.997 ( 5.593 -2.367 -21.585) 22.424 4.997 ( 5.593 -2.367 21.585) 22.424 5.830 ( 1.099 -9.338 -9.428) 13.315 5.830 ( 1.099 -9.338 9.428) 13.315 6.136 ( -5.977 -5.190 -4.075) 8.903 6.136 ( -5.977 -5.190 4.075) 8.903 6.534 ( 0.501 -7.597 -2.913) 8.152 6.534 ( 0.501 -7.597 2.913) 8.152 6.734 ( -2.676 -5.636 -0.585) 6.266 6.734 ( -2.676 -5.636 0.585) 6.266 7.211 ( -0.624 -15.884 -4.467) 16.512 7.211 ( -0.624 -15.884 4.467) 16.512 7.795 ( 0.692 -4.313 -4.186) 6.050 7.795 ( 0.692 -4.313 4.186) 6.050 8.360 ( -6.732 18.219 -7.039) 20.659 8.360 ( -6.732 18.219 7.039) 20.659 9.299 ( -3.560 -17.383 -3.295) 18.047 9.299 ( -3.560 -17.383 3.295) 18.047 9.548 ( 0.135 -6.914 -11.404) 13.337 9.548 ( 0.135 -6.914 11.404) 13.337 9.849 ( -14.263 -6.058 -14.752) 21.395 9.849 ( -14.263 -6.058 14.752) 21.395 10.823 ( -1.074 0.906 -7.215) 7.351 10.823 ( -1.074 0.906 7.215) 7.351 13.177 ( 2.499 -0.189 -2.167) 3.313 13.177 ( 2.499 -0.189 2.167) 3.313 14.199 ( 10.373 0.760 -4.410) 11.297 14.199 ( 10.373 0.760 4.410) 11.297 15.670 ( 11.401 1.050 -4.698) 12.375 15.670 ( 11.401 1.050 4.698) 12.375 16.013 ( 9.026 1.761 -4.254) 10.133 16.013 ( 9.026 1.761 4.254) 10.133 16.425 ( -0.638 0.031 -1.965) 2.067 16.425 ( -0.638 0.031 1.965) 2.067 17.305 ( -0.641 1.611 -14.192) 14.297 17.305 ( -0.641 1.611 14.192) 14.297 ======================= Grid point 194 (58/75) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 10.555 -5.214 -10.447) 15.739 1.187 ( 10.555 -5.214 10.447) 15.739 1.508 ( 12.547 -8.869 -10.591) 18.662 1.508 ( 12.547 -8.869 10.591) 18.662 2.108 ( 2.239 1.199 -5.498) 6.056 2.108 ( 2.239 1.199 5.498) 6.056 2.136 ( -1.499 1.980 -2.483) 3.512 2.136 ( -1.499 1.980 2.483) 3.512 2.480 ( 2.446 -1.660 -3.348) 4.467 2.480 ( 2.446 -1.660 3.348) 4.467 2.568 ( 7.637 -5.918 -4.282) 10.568 2.568 ( 7.637 -5.918 4.282) 10.568 2.668 ( 0.299 0.722 -3.182) 3.277 2.668 ( 0.299 0.722 3.182) 3.277 2.765 ( 3.475 -0.150 -1.451) 3.769 2.765 ( 3.475 -0.150 1.451) 3.769 2.812 ( -3.051 3.075 -1.663) 4.640 2.812 ( -3.051 3.075 1.663) 4.640 2.919 ( -2.668 8.451 -1.105) 8.931 2.919 ( -2.668 8.451 1.105) 8.931 3.087 ( 0.019 3.253 -2.274) 3.969 3.087 ( 0.019 3.253 2.274) 3.969 3.270 ( 2.089 -1.868 -3.463) 4.455 3.270 ( 2.089 -1.868 3.463) 4.455 3.334 ( -1.628 1.481 -2.405) 3.260 3.334 ( -1.628 1.481 2.405) 3.260 3.703 ( -0.914 1.380 -0.696) 1.796 3.703 ( -0.914 1.380 0.696) 1.796 4.063 ( -2.321 -1.276 -3.813) 4.643 4.063 ( -2.321 -1.276 3.813) 4.643 4.215 ( -10.506 -0.303 -2.934) 10.912 4.215 ( -10.506 -0.303 2.934) 10.912 4.507 ( 0.667 -4.539 -3.530) 5.789 4.507 ( 0.667 -4.539 3.530) 5.789 4.682 ( -1.366 -0.426 -3.277) 3.575 4.682 ( -1.366 -0.426 3.277) 3.575 5.085 ( 4.000 -2.285 -17.850) 18.435 5.085 ( 4.000 -2.285 17.850) 18.435 5.954 ( -2.356 -4.041 -3.778) 6.013 5.954 ( -2.356 -4.041 3.778) 6.013 6.286 ( 1.083 -10.481 -5.089) 11.701 6.286 ( 1.083 -10.481 5.089) 11.701 6.650 ( 2.087 -2.811 -10.588) 11.152 6.650 ( 2.087 -2.811 10.588) 11.152 6.964 ( -5.594 -21.442 -5.042) 22.726 6.964 ( -5.594 -21.442 5.042) 22.726 7.471 ( -2.633 -7.586 -3.908) 8.930 7.471 ( -2.633 -7.586 3.908) 8.930 7.834 ( -3.315 -1.711 -11.987) 12.554 7.834 ( -3.315 -1.711 11.987) 12.554 8.187 ( 1.966 -4.025 -3.577) 5.732 8.187 ( 1.966 -4.025 3.577) 5.732 9.573 ( -1.282 -12.961 -7.561) 15.060 9.573 ( -1.282 -12.961 7.561) 15.060 9.717 ( -0.461 -9.863 -6.656) 11.907 9.717 ( -0.461 -9.863 6.656) 11.907 9.890 ( -11.568 -9.832 -8.204) 17.257 9.890 ( -11.568 -9.832 8.204) 17.257 10.786 ( -2.795 0.994 -6.452) 7.102 10.786 ( -2.795 0.994 6.452) 7.102 13.208 ( 4.204 0.055 -1.408) 4.434 13.208 ( 4.204 0.055 1.408) 4.434 14.251 ( 5.822 0.798 -2.783) 6.502 14.251 ( 5.822 0.798 2.783) 6.502 15.734 ( 7.683 0.379 -2.575) 8.111 15.734 ( 7.683 0.379 2.575) 8.111 16.032 ( 7.112 3.442 -3.663) 8.709 16.032 ( 7.112 3.442 3.663) 8.709 16.409 ( -1.089 0.832 -2.135) 2.537 16.409 ( -1.089 0.832 2.135) 2.537 17.260 ( -0.464 2.297 -17.041) 17.201 17.260 ( -0.464 2.297 17.041) 17.201 ======================= Grid point 196 (59/75) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 8.493 -7.669 -2.471) 11.707 1.404 ( 8.493 -7.669 2.471) 11.707 1.760 ( 9.078 -7.188 -5.572) 12.850 1.760 ( 9.078 -7.188 5.572) 12.850 2.013 ( -3.409 3.559 -2.836) 5.686 2.013 ( -3.409 3.559 2.836) 5.686 2.177 ( 1.568 -2.934 -5.336) 6.288 2.177 ( 1.568 -2.934 5.336) 6.288 2.447 ( -0.177 3.699 -2.305) 4.362 2.447 ( -0.177 3.699 2.305) 4.362 2.594 ( -2.257 3.496 -1.247) 4.344 2.594 ( -2.257 3.496 1.247) 4.344 2.613 ( -3.712 5.315 -0.187) 6.486 2.613 ( -3.712 5.315 0.187) 6.486 2.710 ( -2.284 3.511 -4.510) 6.154 2.710 ( -2.284 3.511 4.510) 6.154 2.776 ( 3.340 1.312 -1.245) 3.798 2.776 ( 3.340 1.312 1.245) 3.798 2.911 ( 5.130 -2.035 -3.039) 6.300 2.911 ( 5.130 -2.035 3.039) 6.300 3.065 ( -0.875 0.334 -2.853) 3.003 3.065 ( -0.875 0.334 2.853) 3.003 3.252 ( 6.378 -0.481 -2.699) 6.943 3.252 ( 6.378 -0.481 2.699) 6.943 3.496 ( 7.254 -4.824 -4.287) 9.709 3.496 ( 7.254 -4.824 4.287) 9.709 3.667 ( 3.772 0.654 -1.325) 4.051 3.667 ( 3.772 0.654 1.325) 4.051 4.014 ( -7.587 2.192 -7.566) 10.937 4.014 ( -7.587 2.192 7.566) 10.937 4.164 ( -4.046 -1.677 -5.234) 6.824 4.164 ( -4.046 -1.677 5.234) 6.824 4.573 ( -3.243 -3.043 -3.460) 5.635 4.573 ( -3.243 -3.043 3.460) 5.635 4.682 ( -3.970 -2.030 -3.866) 5.901 4.682 ( -3.970 -2.030 3.866) 5.901 5.139 ( 1.462 -0.700 -12.074) 12.182 5.139 ( 1.462 -0.700 12.074) 12.182 6.000 ( -2.443 -3.398 -0.825) 4.266 6.000 ( -2.443 -3.398 0.825) 4.266 6.463 ( 2.476 -5.656 -5.995) 8.606 6.463 ( 2.476 -5.656 5.995) 8.606 6.705 ( 0.534 -1.803 -7.645) 7.873 6.705 ( 0.534 -1.803 7.645) 7.873 7.332 ( -2.656 -13.777 -2.669) 14.282 7.332 ( -2.656 -13.777 2.669) 14.282 7.455 ( -2.117 -1.984 -3.986) 4.930 7.455 ( -2.117 -1.984 3.986) 4.930 7.918 ( -2.143 -7.030 -10.462) 12.785 7.918 ( -2.143 -7.030 10.462) 12.785 8.381 ( 1.615 -10.485 -4.621) 11.571 8.381 ( 1.615 -10.485 4.621) 11.571 9.733 ( -2.005 -5.247 -15.350) 16.345 9.733 ( -2.005 -5.247 15.350) 16.345 9.910 ( -0.696 -10.704 -6.757) 12.678 9.910 ( -0.696 -10.704 6.757) 12.678 10.036 ( -4.965 -11.333 -2.188) 12.565 10.036 ( -4.965 -11.333 2.188) 12.565 10.749 ( -2.682 0.211 -6.823) 7.335 10.749 ( -2.682 0.211 6.823) 7.335 13.240 ( 4.596 0.590 -1.803) 4.972 13.240 ( 4.596 0.590 1.803) 4.972 14.267 ( 1.465 0.754 -1.285) 2.089 14.267 ( 1.465 0.754 1.285) 2.089 15.791 ( 4.604 -0.946 -1.413) 4.908 15.791 ( 4.604 -0.946 1.413) 4.908 16.000 ( 4.051 4.761 -2.946) 6.911 16.000 ( 4.051 4.761 2.946) 6.911 16.381 ( -1.172 0.917 -2.647) 3.037 16.381 ( -1.172 0.917 2.647) 3.037 17.217 ( -0.040 1.871 -15.071) 15.187 17.217 ( -0.040 1.871 15.071) 15.187 ======================= Grid point 198 (60/75) ======================= q-point: ( 0.56 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 3.944 -0.278 -3.877) 5.538 1.554 ( 3.944 -0.278 3.877) 5.538 1.876 ( -0.624 -0.972 -2.889) 3.111 1.876 ( -0.624 -0.972 2.889) 3.111 2.000 ( 4.196 -1.874 -2.409) 5.189 2.000 ( 4.196 -1.874 2.409) 5.189 2.234 ( -0.937 -0.315 -4.581) 4.686 2.234 ( -0.937 -0.315 4.581) 4.686 2.355 ( 1.275 4.032 -1.392) 4.452 2.355 ( 1.275 4.032 1.392) 4.452 2.471 ( -1.646 2.325 -5.764) 6.429 2.471 ( -1.646 2.325 5.764) 6.429 2.549 ( -1.079 0.808 -3.516) 3.765 2.549 ( -1.079 0.808 3.516) 3.765 2.655 ( -3.402 -0.382 -3.275) 4.738 2.655 ( -3.402 -0.382 3.275) 4.738 2.814 ( 5.126 -0.215 -2.094) 5.541 2.814 ( 5.126 -0.215 2.094) 5.541 2.931 ( 0.755 0.753 -1.271) 1.659 2.931 ( 0.755 0.753 1.271) 1.659 3.042 ( -2.026 0.290 -3.340) 3.918 3.042 ( -2.026 0.290 3.340) 3.918 3.334 ( 4.071 2.822 -4.159) 6.468 3.334 ( 4.071 2.822 4.159) 6.468 3.513 ( 5.405 0.432 -2.683) 6.050 3.513 ( 5.405 0.432 2.683) 6.050 3.721 ( -1.262 4.390 -3.346) 5.662 3.721 ( -1.262 4.390 3.346) 5.662 3.986 ( 4.380 -5.513 -5.494) 8.931 3.986 ( 4.380 -5.513 5.494) 8.931 4.197 ( 2.145 -2.172 -5.082) 5.928 4.197 ( 2.145 -2.172 5.082) 5.928 4.570 ( -7.102 -1.506 -3.690) 8.144 4.570 ( -7.102 -1.506 3.690) 8.144 4.685 ( -4.802 -1.882 -4.839) 7.073 4.685 ( -4.802 -1.882 4.839) 7.073 5.138 ( -1.530 0.619 -6.604) 6.807 5.138 ( -1.530 0.619 6.604) 6.807 6.044 ( -0.558 -2.369 -0.643) 2.517 6.044 ( -0.558 -2.369 0.643) 2.517 6.547 ( 2.152 -1.259 -3.996) 4.710 6.547 ( 2.152 -1.259 3.996) 4.710 6.718 ( -1.754 0.084 -3.749) 4.140 6.718 ( -1.754 0.084 3.749) 4.140 7.330 ( -0.203 1.607 -5.490) 5.724 7.330 ( -0.203 1.607 5.490) 5.724 7.660 ( 0.079 -8.763 -4.986) 10.083 7.660 ( 0.079 -8.763 4.986) 10.083 8.006 ( -1.510 -3.317 -8.156) 8.933 8.006 ( -1.510 -3.317 8.156) 8.933 8.534 ( 0.069 -3.799 -4.583) 5.954 8.534 ( 0.069 -3.799 4.583) 5.954 9.789 ( -2.039 -2.887 -16.303) 16.681 9.789 ( -2.039 -2.887 16.303) 16.681 10.067 ( 1.137 -4.256 -4.616) 6.381 10.067 ( 1.137 -4.256 4.616) 6.381 10.191 ( -0.664 -6.670 -1.960) 6.984 10.191 ( -0.664 -6.670 1.960) 6.984 10.737 ( -1.564 -0.891 -7.989) 8.189 10.737 ( -1.564 -0.891 7.989) 8.189 13.259 ( 4.278 1.310 -3.879) 5.922 13.259 ( 4.278 1.310 3.879) 5.922 14.243 ( -2.454 1.347 -0.414) 2.830 14.243 ( -2.454 1.347 0.414) 2.830 15.840 ( 2.506 -0.405 -1.436) 2.917 15.840 ( 2.506 -0.405 1.436) 2.917 15.924 ( 0.711 4.614 -1.984) 5.073 15.924 ( 0.711 4.614 1.984) 5.073 16.363 ( -0.752 -0.099 -3.062) 3.155 16.363 ( -0.752 -0.099 3.063) 3.155 17.191 ( 0.109 0.857 -13.251) 13.279 17.191 ( 0.109 0.857 13.251) 13.279 ======================= Grid point 200 (61/75) ======================= q-point: (-0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -1.544 9.773 -2.382) 10.177 1.456 ( -1.544 9.773 2.382) 10.177 1.859 ( 1.598 8.335 -5.394) 10.056 1.859 ( 1.598 8.335 5.394) 10.056 1.999 ( 1.445 -0.438 -5.413) 5.619 1.999 ( 1.445 -0.438 5.413) 5.619 2.185 ( -3.392 2.308 -3.862) 5.635 2.185 ( -3.392 2.308 3.862) 5.635 2.386 ( 2.508 -3.766 -1.688) 4.829 2.386 ( 2.508 -3.766 1.688) 4.829 2.482 ( -2.096 -3.825 -1.692) 4.678 2.482 ( -2.096 -3.825 1.692) 4.678 2.580 ( 0.957 -2.826 -5.030) 5.848 2.580 ( 0.957 -2.826 5.030) 5.848 2.672 ( -1.339 -3.944 -2.427) 4.820 2.672 ( -1.339 -3.944 2.427) 4.820 2.839 ( 3.559 1.358 -1.830) 4.226 2.839 ( 3.559 1.358 1.830) 4.226 2.920 ( 0.558 2.146 -1.981) 2.973 2.920 ( 0.558 2.146 1.981) 2.973 3.031 ( -0.649 -0.757 -2.046) 2.276 3.031 ( -0.649 -0.757 2.046) 2.276 3.227 ( -0.669 5.443 -5.479) 7.752 3.227 ( -0.669 5.443 5.479) 7.752 3.499 ( -3.083 7.374 -7.454) 10.929 3.499 ( -3.083 7.374 7.454) 10.929 3.665 ( 5.546 -2.746 -3.986) 7.361 3.665 ( 5.546 -2.746 3.986) 7.361 4.149 ( 7.578 -3.073 -9.701) 12.688 4.149 ( 7.578 -3.073 9.701) 12.688 4.277 ( 5.627 -2.460 -4.103) 7.386 4.277 ( 5.627 -2.460 4.103) 7.386 4.518 ( -8.505 -0.002 -3.859) 9.340 4.518 ( -8.505 -0.002 3.859) 9.340 4.672 ( -4.354 -0.987 -4.601) 6.411 4.672 ( -4.354 -0.987 4.601) 6.411 5.096 ( -3.269 1.482 -3.803) 5.230 5.096 ( -3.269 1.482 3.803) 5.230 6.074 ( 0.862 -0.439 -0.785) 1.246 6.074 ( 0.862 -0.439 0.785) 1.246 6.541 ( 1.562 3.984 -1.442) 4.516 6.541 ( 1.562 3.984 1.442) 4.516 6.680 ( -3.189 1.239 -7.669) 8.397 6.680 ( -3.189 1.239 7.669) 8.397 7.348 ( 0.550 -3.583 -4.857) 6.061 7.348 ( 0.550 -3.583 4.857) 6.061 7.704 ( 2.229 5.339 -5.813) 8.201 7.704 ( 2.229 5.339 5.813) 8.201 8.012 ( -1.144 1.423 -8.762) 8.951 8.012 ( -1.144 1.423 8.762) 8.951 8.514 ( -0.794 5.534 -5.073) 7.549 8.514 ( -0.794 5.534 5.073) 7.549 9.805 ( -0.758 0.407 -15.721) 15.744 9.805 ( -0.758 0.407 15.721) 15.744 10.075 ( 0.888 4.139 -6.038) 7.374 10.075 ( 0.888 4.139 6.038) 7.374 10.275 ( 3.753 -1.014 -2.970) 4.893 10.275 ( 3.753 -1.014 2.970) 4.893 10.749 ( -1.084 -1.212 -7.647) 7.819 10.749 ( -1.084 -1.212 7.647) 7.819 13.261 ( 3.747 2.012 -4.965) 6.537 13.261 ( 3.747 2.012 4.965) 6.537 14.175 ( -5.233 2.309 -0.337) 5.730 14.175 ( -5.233 2.309 0.337) 5.730 15.782 ( -0.497 6.230 -1.752) 6.490 15.782 ( -0.497 6.230 1.752) 6.490 15.902 ( -0.436 -1.216 -1.703) 2.138 15.902 ( -0.436 -1.216 1.703) 2.138 16.374 ( -0.066 -1.371 -3.299) 3.573 16.374 ( -0.066 -1.371 3.299) 3.573 17.187 ( -0.067 -0.499 -13.188) 13.198 17.187 ( -0.067 -0.499 13.188) 13.198 ======================= Grid point 202 (62/75) ======================= q-point: (-0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -1.959 12.338 -5.635) 13.704 1.217 ( -1.959 12.338 5.635) 13.704 1.597 ( -0.635 16.268 -12.989) 20.827 1.597 ( -0.635 16.268 12.989) 20.827 2.077 ( 0.865 -1.331 -5.462) 5.688 2.077 ( 0.865 -1.331 5.462) 5.688 2.100 ( -2.240 1.083 -6.354) 6.824 2.100 ( -2.240 1.083 6.354) 6.824 2.451 ( 1.200 -0.562 -1.477) 1.985 2.451 ( 1.200 -0.562 1.477) 1.985 2.497 ( -4.434 1.657 -3.331) 5.788 2.497 ( -4.434 1.657 3.331) 5.788 2.655 ( 0.344 -4.747 -4.830) 6.781 2.655 ( 0.344 -4.747 4.830) 6.781 2.750 ( 0.923 -1.813 -3.023) 3.644 2.750 ( 0.923 -1.813 3.023) 3.644 2.834 ( 1.713 1.908 -2.415) 3.522 2.834 ( 1.713 1.908 2.415) 3.522 2.897 ( -0.345 -4.385 -0.777) 4.466 2.897 ( -0.345 -4.385 0.777) 4.466 3.039 ( 4.509 2.987 -3.113) 6.241 3.039 ( 4.509 2.987 3.113) 6.241 3.179 ( -5.064 -2.938 -1.868) 6.145 3.179 ( -5.064 -2.938 1.868) 6.145 3.392 ( 1.310 0.369 -1.968) 2.393 3.392 ( 1.310 0.369 1.968) 2.393 3.770 ( 4.449 -2.851 -2.796) 5.978 3.770 ( 4.449 -2.851 2.796) 5.978 4.222 ( 7.359 1.438 -6.684) 10.045 4.222 ( 7.359 1.438 6.684) 10.045 4.333 ( -1.547 0.401 -2.887) 3.299 4.333 ( -1.547 0.401 2.887) 3.299 4.443 ( -5.367 0.529 -0.966) 5.479 4.443 ( -5.367 0.529 0.966) 5.479 4.660 ( -1.014 -0.045 -4.213) 4.334 4.660 ( -1.014 -0.045 4.213) 4.334 5.031 ( -2.798 2.457 -9.775) 10.460 5.031 ( -2.798 2.457 9.775) 10.460 6.071 ( 1.054 1.759 -3.001) 3.635 6.071 ( 1.054 1.759 3.001) 3.635 6.419 ( -0.350 8.499 -4.087) 9.437 6.419 ( -0.350 8.499 4.087) 9.437 6.632 ( -1.593 1.582 -11.841) 12.052 6.632 ( -1.593 1.582 11.841) 12.052 7.464 ( 1.917 -3.978 -2.184) 4.926 7.464 ( 1.917 -3.978 2.184) 4.926 7.504 ( 1.207 14.117 -5.923) 15.357 7.504 ( 1.207 14.117 5.923) 15.357 7.946 ( -0.314 4.037 -12.468) 13.109 7.946 ( -0.314 4.037 12.468) 13.109 8.324 ( -0.899 12.507 -5.458) 13.676 8.324 ( -0.899 12.507 5.458) 13.676 9.745 ( -0.272 5.604 -13.703) 14.807 9.745 ( -0.272 5.604 13.703) 14.807 9.938 ( 0.447 10.066 -9.086) 13.567 9.938 ( 0.447 10.066 9.086) 13.567 10.306 ( 6.165 1.962 -6.482) 9.159 10.306 ( 6.165 1.962 6.482) 9.159 10.757 ( -1.728 -0.797 -5.966) 6.262 10.757 ( -1.728 -0.797 5.966) 6.262 13.247 ( 2.608 2.234 -4.839) 5.934 13.247 ( 2.608 2.234 4.839) 5.934 14.076 ( -5.307 2.985 -0.525) 6.112 14.076 ( -5.307 2.985 0.525) 6.112 15.649 ( -1.902 6.152 -1.294) 6.568 15.649 ( -1.902 6.152 1.294) 6.568 15.914 ( -0.834 -0.470 -2.040) 2.253 15.914 ( -0.834 -0.470 2.040) 2.253 16.407 ( 0.261 -1.629 -3.063) 3.479 16.407 ( 0.261 -1.629 3.063) 3.479 17.210 ( -0.172 -2.045 -15.177) 15.315 17.210 ( -0.172 -2.045 15.177) 15.315 ======================= Grid point 204 (63/75) ======================= q-point: (-0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -0.000 8.652 -13.362) 15.919 0.995 ( -0.000 8.652 13.362) 15.919 1.280 ( -0.000 15.372 -16.226) 22.351 1.280 ( -0.000 15.372 16.226) 22.351 1.957 ( -0.000 8.466 -11.926) 14.625 1.957 ( -0.000 8.466 11.926) 14.625 2.172 ( 0.000 -3.388 -3.378) 4.784 2.172 ( 0.000 -3.388 3.378) 4.784 2.315 ( -0.000 10.198 -12.541) 16.165 2.315 ( -0.000 10.198 12.541) 16.165 2.489 ( 0.000 -0.067 -5.610) 5.610 2.489 ( 0.000 -0.067 5.610) 5.610 2.744 ( -0.000 1.573 -3.583) 3.913 2.744 ( -0.000 1.573 3.583) 3.913 2.753 ( 0.000 -5.576 -2.596) 6.151 2.753 ( 0.000 -5.576 2.596) 6.151 2.863 ( 0.000 -4.363 -1.252) 4.539 2.863 ( 0.000 -4.363 1.252) 4.539 2.966 ( 0.000 -0.145 -4.150) 4.152 2.966 ( 0.000 -0.145 4.150) 4.152 3.104 ( 0.000 -10.101 -1.594) 10.226 3.104 ( 0.000 -10.101 1.594) 10.226 3.222 ( 0.000 -2.606 -2.646) 3.713 3.222 ( 0.000 -2.606 2.646) 3.713 3.489 ( 0.000 -7.890 -2.495) 8.276 3.489 ( 0.000 -7.890 2.495) 8.276 3.836 ( 0.000 -1.623 -1.743) 2.381 3.836 ( 0.000 -1.623 1.743) 2.381 4.230 ( -0.000 3.637 -4.893) 6.097 4.230 ( -0.000 3.637 4.893) 6.097 4.230 ( -0.000 4.839 -5.554) 7.367 4.230 ( -0.000 4.839 5.554) 7.367 4.426 ( 0.000 -0.345 -2.283) 2.309 4.426 ( 0.000 -0.345 2.283) 2.309 4.643 ( -0.000 1.736 -4.653) 4.966 4.643 ( -0.000 1.736 4.653) 4.966 4.961 ( -0.000 3.395 -18.814) 19.117 4.961 ( -0.000 3.395 18.814) 19.117 5.998 ( -0.000 7.281 -9.099) 11.653 5.998 ( -0.000 7.281 9.099) 11.653 6.261 ( -0.000 6.133 -1.731) 6.373 6.261 ( -0.000 6.133 1.731) 6.373 6.595 ( -0.000 1.515 -11.732) 11.829 6.595 ( -0.000 1.515 11.732) 11.829 7.125 ( -0.000 21.381 -6.077) 22.228 7.125 ( -0.000 21.381 6.077) 22.228 7.493 ( -0.000 8.932 -8.337) 12.218 7.493 ( -0.000 8.932 8.337) 12.218 7.902 ( -0.000 2.903 -9.889) 10.307 7.902 ( -0.000 2.903 9.889) 10.307 8.146 ( 0.000 -2.231 -3.050) 3.779 8.146 ( 0.000 -2.231 3.050) 3.779 9.591 ( -0.000 10.069 -10.231) 14.355 9.591 ( -0.000 10.069 10.231) 14.355 9.727 ( -0.000 11.179 -11.422) 15.982 9.727 ( -0.000 11.179 11.422) 15.982 10.289 ( -0.000 3.660 -10.242) 10.876 10.289 ( -0.000 3.660 10.242) 10.876 10.757 ( 0.000 -0.363 -4.381) 4.396 10.757 ( 0.000 -0.363 4.381) 4.396 13.220 ( -0.000 1.737 -3.816) 4.192 13.220 ( -0.000 1.737 3.816) 4.192 13.992 ( -0.000 2.769 -0.765) 2.873 13.992 ( -0.000 2.769 0.765) 2.873 15.530 ( -0.000 4.828 -0.715) 4.880 15.530 ( -0.000 4.828 0.715) 4.880 15.910 ( -0.000 0.296 -2.139) 2.159 15.910 ( -0.000 0.296 2.139) 2.159 16.431 ( 0.000 -0.679 -2.323) 2.420 16.431 ( 0.000 -0.679 2.323) 2.420 17.259 ( 0.000 -2.848 -17.563) 17.793 17.259 ( 0.000 -2.848 17.563) 17.793 ======================= Grid point 210 (64/75) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 13.238 0.000 -14.320) 19.501 1.217 ( 13.238 0.000 14.320) 19.501 1.270 ( 15.250 0.000 -15.036) 21.416 1.270 ( 15.250 0.000 15.036) 21.416 2.124 ( 13.480 0.000 -10.202) 16.905 2.124 ( 13.480 0.000 10.202) 16.905 2.207 ( 12.232 0.000 -8.846) 15.096 2.207 ( 12.232 0.000 8.846) 15.096 2.230 ( 2.006 0.000 -1.187) 2.331 2.230 ( 2.006 0.000 1.187) 2.331 2.544 ( 5.482 0.000 -7.591) 9.364 2.544 ( 5.482 0.000 7.591) 9.364 2.620 ( -1.461 -0.000 -1.900) 2.397 2.620 ( -1.461 -0.000 1.900) 2.397 2.811 ( -4.496 -0.000 -1.073) 4.622 2.811 ( -4.496 -0.000 1.073) 4.622 2.942 ( -0.163 -0.000 -0.461) 0.489 2.942 ( -0.163 -0.000 0.461) 0.489 3.091 ( -3.469 -0.000 -0.621) 3.524 3.091 ( -3.469 -0.000 0.621) 3.524 3.127 ( -4.894 -0.000 -0.472) 4.917 3.127 ( -4.894 -0.000 0.472) 4.917 3.343 ( -4.358 -0.000 -4.547) 6.298 3.343 ( -4.358 -0.000 4.547) 6.298 3.475 ( -8.769 -0.000 -7.792) 11.731 3.475 ( -8.769 -0.000 7.792) 11.731 3.638 ( 2.527 0.000 -2.760) 3.741 3.638 ( 2.527 0.000 2.760) 3.741 4.024 ( 0.677 0.000 -0.362) 0.768 4.024 ( 0.677 0.000 0.362) 0.768 4.193 ( -12.585 -0.000 -2.602) 12.851 4.193 ( -12.585 -0.000 2.602) 12.851 4.387 ( 1.292 0.000 -2.731) 3.021 4.387 ( 1.292 0.000 2.731) 3.021 4.688 ( -2.891 -0.000 -4.144) 5.053 4.688 ( -2.891 -0.000 4.144) 5.053 5.025 ( 5.773 0.000 -17.408) 18.340 5.025 ( 5.773 0.000 17.408) 18.340 5.711 ( -0.090 -0.000 -7.043) 7.044 5.711 ( -0.090 -0.000 7.043) 7.044 6.007 ( -9.588 -0.000 -4.695) 10.676 6.007 ( -9.588 -0.000 4.695) 10.676 6.473 ( 4.415 0.000 -10.577) 11.461 6.473 ( 4.415 0.000 10.577) 11.461 6.689 ( -2.983 -0.000 -3.196) 4.372 6.689 ( -2.983 -0.000 3.196) 4.372 7.033 ( 0.584 0.000 -1.512) 1.621 7.033 ( 0.584 0.000 1.512) 1.621 7.763 ( 1.488 0.000 -3.213) 3.541 7.763 ( 1.488 0.000 3.213) 3.541 8.514 ( -15.553 -0.000 -8.667) 17.805 8.514 ( -15.553 -0.000 8.667) 17.805 9.033 ( 0.834 0.000 -5.654) 5.716 9.033 ( 0.834 0.000 5.654) 5.716 9.478 ( 0.005 0.000 -13.361) 13.361 9.478 ( 0.005 0.000 13.361) 13.361 9.702 ( -8.268 -0.000 -18.445) 20.214 9.702 ( -8.268 -0.000 18.445) 20.214 10.810 ( -3.765 -0.000 -7.032) 7.977 10.810 ( -3.765 -0.000 7.032) 7.977 13.214 ( 6.196 0.000 -5.802) 8.489 13.214 ( 6.196 0.000 5.802) 8.489 14.281 ( 6.588 0.000 -4.610) 8.041 14.281 ( 6.588 0.000 4.610) 8.041 15.775 ( 9.095 0.000 -6.053) 10.925 15.775 ( 9.095 0.000 6.053) 10.925 16.136 ( 12.656 0.000 -7.802) 14.868 16.136 ( 12.656 0.000 7.802) 14.868 16.421 ( -0.273 -0.000 -2.346) 2.361 16.421 ( -0.273 -0.000 2.346) 2.361 17.308 ( -1.953 -0.000 -4.974) 5.343 17.308 ( -1.953 -0.000 4.974) 5.343 ======================= Grid point 212 (65/75) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 13.590 2.549 -13.894) 19.601 1.270 ( 13.590 2.549 13.894) 19.601 1.491 ( 16.002 -6.168 -11.771) 20.801 1.491 ( 16.002 -6.168 11.771) 20.801 2.148 ( -0.348 1.236 -3.205) 3.452 2.148 ( -0.348 1.236 3.205) 3.452 2.181 ( -0.611 3.403 -2.929) 4.532 2.181 ( -0.611 3.403 2.929) 4.532 2.435 ( 6.999 -4.151 -3.335) 8.794 2.435 ( 6.999 -4.151 3.335) 8.794 2.563 ( 4.675 -1.828 -3.591) 6.172 2.563 ( 4.675 -1.828 3.591) 6.172 2.703 ( 9.189 -0.770 -3.963) 10.037 2.703 ( 9.189 -0.770 3.963) 10.037 2.770 ( 1.218 -0.126 -1.542) 1.969 2.770 ( 1.218 -0.126 1.542) 1.969 2.895 ( 2.764 4.824 -0.542) 5.586 2.895 ( 2.764 4.824 0.542) 5.586 3.013 ( -3.777 3.232 -1.237) 5.123 3.013 ( -3.777 3.232 1.237) 5.123 3.149 ( 0.209 0.395 -1.400) 1.470 3.149 ( 0.209 0.395 1.400) 1.470 3.233 ( -1.162 1.805 -1.763) 2.778 3.233 ( -1.162 1.805 1.763) 2.778 3.382 ( -2.829 3.195 -3.813) 5.723 3.382 ( -2.829 3.195 3.813) 5.723 3.700 ( 1.563 -2.077 -0.528) 2.653 3.700 ( 1.563 -2.077 0.528) 2.653 4.031 ( -2.319 -1.131 -1.846) 3.173 4.031 ( -2.319 -1.131 1.846) 3.173 4.102 ( -9.970 -0.595 -0.827) 10.022 4.102 ( -9.970 -0.595 0.827) 10.022 4.412 ( -3.377 -3.442 -2.746) 5.549 4.412 ( -3.377 -3.442 2.746) 5.549 4.637 ( -8.745 -0.216 -2.860) 9.203 4.637 ( -8.745 -0.216 2.860) 9.203 5.079 ( 3.729 -1.613 -19.397) 19.818 5.079 ( 3.729 -1.613 19.397) 19.818 5.860 ( 2.543 -7.510 -10.005) 12.766 5.860 ( 2.543 -7.510 10.005) 12.766 6.001 ( -8.917 -12.104 -2.672) 15.269 6.001 ( -8.917 -12.104 2.672) 15.269 6.570 ( 1.254 -5.575 -10.953) 12.354 6.570 ( 1.254 -5.575 10.953) 12.354 6.693 ( 0.169 -4.175 -5.075) 6.574 6.693 ( 0.169 -4.175 5.075) 6.574 7.193 ( -1.679 -14.050 -0.821) 14.174 7.193 ( -1.679 -14.050 0.821) 14.174 7.795 ( -0.770 -1.569 -5.494) 5.765 7.795 ( -0.770 -1.569 5.494) 5.765 8.251 ( -5.356 9.312 -2.791) 11.099 8.251 ( -5.356 9.312 2.791) 11.099 9.246 ( -2.441 -16.769 -4.171) 17.452 9.246 ( -2.441 -16.769 4.171) 17.452 9.550 ( 0.152 -7.069 -11.102) 13.162 9.550 ( 0.152 -7.069 11.102) 13.162 9.678 ( -6.843 -3.651 -16.880) 18.577 9.678 ( -6.843 -3.651 16.880) 18.577 10.768 ( -4.577 0.486 -6.243) 7.756 10.768 ( -4.577 0.486 6.243) 7.756 13.270 ( 8.034 0.698 -6.816) 10.559 13.270 ( 8.034 0.698 6.816) 10.559 14.309 ( 2.955 1.062 -2.757) 4.178 14.309 ( 2.955 1.062 2.757) 4.178 15.822 ( 6.644 1.682 -4.527) 8.214 15.822 ( 6.644 1.682 4.527) 8.214 16.190 ( 10.493 4.391 -7.116) 13.417 16.190 ( 10.493 4.391 7.116) 13.417 16.415 ( -0.436 0.520 -2.222) 2.323 16.415 ( -0.436 0.520 2.222) 2.323 17.281 ( -2.227 0.828 -13.520) 13.727 17.281 ( -2.227 0.828 13.520) 13.727 ======================= Grid point 214 (66/75) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 12.464 -2.856 -8.368) 15.282 1.384 ( 12.464 -2.856 8.368) 15.282 1.737 ( 13.502 -5.627 -8.201) 16.770 1.737 ( 13.502 -5.627 8.201) 16.770 2.045 ( -6.516 3.768 -0.333) 7.534 2.045 ( -6.516 3.768 0.333) 7.534 2.159 ( 0.883 0.160 -4.792) 4.876 2.159 ( 0.883 0.160 4.792) 4.876 2.464 ( -2.806 -1.025 -3.376) 4.508 2.464 ( -2.806 -1.025 3.376) 4.508 2.606 ( -0.449 1.871 -5.055) 5.409 2.606 ( -0.449 1.871 5.055) 5.409 2.696 ( 0.781 4.196 -1.165) 4.425 2.696 ( 0.781 4.196 1.165) 4.425 2.778 ( 0.398 3.677 -3.167) 4.869 2.778 ( 0.398 3.677 3.167) 4.869 2.884 ( 0.344 6.112 -0.849) 6.180 2.884 ( 0.344 6.112 0.849) 6.180 2.941 ( 9.133 -0.787 -3.874) 9.952 2.941 ( 9.133 -0.787 3.874) 9.952 3.076 ( -0.446 2.271 -1.084) 2.555 3.076 ( -0.446 2.271 1.084) 2.555 3.309 ( 6.183 0.020 -1.917) 6.474 3.309 ( 6.183 0.020 1.917) 6.474 3.449 ( 13.227 -8.446 -4.768) 16.402 3.449 ( 13.227 -8.446 4.768) 16.402 3.716 ( 1.487 1.212 -2.578) 3.213 3.716 ( 1.487 1.212 2.578) 3.213 3.989 ( -8.450 1.252 -3.556) 9.253 3.989 ( -8.450 1.252 3.556) 9.253 4.080 ( -2.085 -2.780 -4.056) 5.341 4.080 ( -2.085 -2.780 4.056) 5.341 4.450 ( -7.403 -4.635 -3.285) 9.332 4.450 ( -7.403 -4.635 3.285) 9.332 4.571 ( -11.678 -2.528 -2.038) 12.121 4.571 ( -11.678 -2.528 2.038) 12.121 5.140 ( 2.350 -1.300 -19.796) 19.977 5.140 ( 2.350 -1.300 19.796) 19.977 5.909 ( -2.901 -2.785 -2.932) 4.977 5.909 ( -2.901 -2.785 2.932) 4.977 6.315 ( 2.672 -14.762 -8.293) 17.142 6.315 ( 2.672 -14.762 8.293) 17.142 6.642 ( -3.721 -4.263 -12.196) 13.445 6.642 ( -3.721 -4.263 12.196) 13.445 6.925 ( 1.453 -18.083 -3.965) 18.569 6.925 ( 1.453 -18.083 3.965) 18.569 7.411 ( -4.066 -7.450 -2.691) 8.903 7.411 ( -4.066 -7.450 2.691) 8.903 7.784 ( -2.391 -1.866 -11.884) 12.265 7.784 ( -2.391 -1.866 11.884) 12.265 8.218 ( 1.565 -6.256 -3.695) 7.433 8.218 ( 1.565 -6.256 3.695) 7.433 9.550 ( -1.472 -14.742 -6.747) 16.279 9.550 ( -1.472 -14.742 6.747) 16.279 9.689 ( -3.330 -7.358 -10.300) 13.089 9.689 ( -3.330 -7.358 10.300) 13.089 9.766 ( -2.804 -11.595 -5.198) 13.012 9.766 ( -2.804 -11.595 5.198) 13.012 10.724 ( -3.886 0.191 -6.090) 7.226 10.724 ( -3.886 0.191 6.090) 7.226 13.315 ( 7.661 1.610 -4.954) 9.265 13.315 ( 7.661 1.610 4.954) 9.265 14.297 ( 0.085 1.457 -0.819) 1.674 14.297 ( 0.085 1.457 0.819) 1.674 15.836 ( 4.385 1.378 -2.623) 5.292 15.836 ( 4.385 1.378 2.623) 5.292 16.158 ( 7.069 6.416 -5.132) 10.838 16.158 ( 7.069 6.416 5.132) 10.838 16.391 ( -0.952 1.211 -2.194) 2.680 16.391 ( -0.952 1.211 2.194) 2.680 17.245 ( -1.258 1.250 -16.157) 16.254 17.245 ( -1.258 1.250 16.157) 16.254 ======================= Grid point 216 (67/75) ======================= q-point: ( 0.56 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 9.426 -4.147 -0.909) 10.338 1.558 ( 9.426 -4.147 0.909) 10.338 1.866 ( -1.367 0.092 -2.219) 2.608 1.866 ( -1.367 0.092 2.219) 2.608 1.979 ( 3.212 -1.269 -1.585) 3.800 1.979 ( 3.212 -1.269 1.585) 3.800 2.192 ( -0.247 -3.432 -4.664) 5.796 2.192 ( -0.247 -3.432 4.664) 5.796 2.449 ( 0.985 2.252 -1.407) 2.832 2.449 ( 0.985 2.252 1.407) 2.832 2.548 ( -3.125 3.130 -1.260) 4.599 2.548 ( -3.125 3.130 1.260) 4.599 2.570 ( -0.538 5.626 -1.113) 5.760 2.570 ( -0.538 5.626 1.113) 5.760 2.662 ( -3.082 5.100 -3.652) 6.988 2.662 ( -3.082 5.100 3.652) 6.988 2.858 ( 5.113 0.683 -2.081) 5.562 2.858 ( 5.113 0.683 2.081) 5.562 2.959 ( 0.239 1.820 -1.662) 2.476 2.959 ( 0.239 1.820 1.662) 2.476 3.045 ( -0.529 1.078 -5.045) 5.186 3.045 ( -0.529 1.078 5.045) 5.186 3.415 ( 10.633 -0.939 -3.592) 11.262 3.415 ( 10.633 -0.939 3.592) 11.262 3.590 ( 3.472 3.108 -1.388) 4.862 3.590 ( 3.472 3.108 1.388) 4.862 3.802 ( 6.493 0.648 -2.890) 7.137 3.802 ( 6.493 0.648 2.890) 7.137 3.898 ( -0.343 -4.362 -4.191) 6.058 3.898 ( -0.343 -4.362 4.191) 6.058 4.154 ( 2.835 -4.353 -3.029) 6.013 4.154 ( 2.835 -4.353 3.029) 6.013 4.446 ( -10.805 -3.252 -3.895) 11.937 4.446 ( -10.805 -3.252 3.895) 11.937 4.552 ( -10.940 -5.033 -3.185) 12.457 4.552 ( -10.940 -5.033 3.185) 12.457 5.151 ( 0.244 1.227 -15.915) 15.964 5.151 ( 0.244 1.227 15.915) 15.964 5.963 ( -1.740 -4.652 -0.788) 5.029 5.963 ( -1.740 -4.652 0.788) 5.029 6.519 ( 4.189 -4.488 -9.057) 10.942 6.519 ( 4.189 -4.488 9.057) 10.942 6.683 ( -3.097 -2.420 -6.596) 7.678 6.683 ( -3.097 -2.420 6.596) 7.678 7.319 ( 0.941 -15.288 -2.494) 15.518 7.319 ( 0.941 -15.288 2.494) 15.518 7.412 ( -2.835 -3.003 -3.325) 5.302 7.412 ( -2.835 -3.003 3.325) 5.302 7.882 ( -1.727 -7.509 -10.820) 13.283 7.882 ( -1.727 -7.509 10.820) 13.283 8.402 ( 0.834 -9.419 -3.457) 10.068 8.402 ( 0.834 -9.419 3.457) 10.068 9.689 ( -2.670 -4.871 -16.337) 17.255 9.689 ( -2.670 -4.871 16.337) 17.255 9.911 ( 0.889 -13.365 -3.814) 13.927 9.911 ( 0.889 -13.365 3.814) 13.927 9.983 ( -1.938 -11.833 -4.130) 12.682 9.983 ( -1.938 -11.833 4.130) 12.682 10.702 ( -2.386 -0.820 -7.217) 7.645 10.702 ( -2.386 -0.820 7.217) 7.645 13.336 ( 5.701 2.087 -1.588) 6.276 13.336 ( 5.701 2.087 1.588) 6.276 14.257 ( -1.910 1.889 -1.262) 2.968 14.257 ( -1.910 1.889 1.262) 2.968 15.850 ( 2.342 -0.020 -1.625) 2.850 15.850 ( 2.342 -0.020 1.625) 2.850 16.068 ( 3.502 7.555 -3.640) 9.088 16.068 ( 3.502 7.555 3.640) 9.088 16.361 ( -1.025 0.805 -2.661) 2.963 16.361 ( -1.025 0.805 2.661) 2.963 17.214 ( -0.249 1.294 -14.712) 14.771 17.214 ( -0.249 1.294 14.712) 14.771 ======================= Grid point 218 (68/75) ======================= q-point: (-0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 2.265 5.566 -4.198) 7.330 1.611 ( 2.265 5.566 4.198) 7.330 1.851 ( -1.348 -3.215 -4.301) 5.536 1.851 ( -1.348 -3.215 4.301) 5.536 2.079 ( 3.726 -3.723 -3.705) 6.440 2.079 ( 3.726 -3.723 3.705) 6.440 2.203 ( -2.073 5.010 -5.945) 8.047 2.203 ( -2.073 5.010 5.945) 8.047 2.391 ( 2.141 2.497 -3.663) 4.923 2.391 ( 2.141 2.497 3.663) 4.923 2.448 ( -1.050 2.257 -1.820) 3.084 2.448 ( -1.050 2.257 1.820) 3.084 2.549 ( 1.070 -1.302 -4.474) 4.781 2.549 ( 1.070 -1.302 4.474) 4.781 2.597 ( -2.965 -1.215 -1.999) 3.777 2.597 ( -2.965 -1.215 1.999) 3.777 2.886 ( 2.071 1.195 -4.536) 5.127 2.886 ( 2.071 1.195 4.536) 5.127 2.937 ( 0.289 -0.695 -2.016) 2.152 2.937 ( 0.289 -0.695 2.016) 2.152 3.018 ( -0.541 1.013 -3.954) 4.117 3.018 ( -0.541 1.013 3.954) 4.117 3.377 ( 1.493 8.257 -6.572) 10.659 3.377 ( 1.493 8.257 6.572) 10.659 3.621 ( 2.905 3.091 -7.125) 8.292 3.621 ( 2.905 3.091 7.125) 8.292 3.667 ( -0.880 2.665 -4.924) 5.667 3.667 ( -0.880 2.665 4.924) 5.667 4.120 ( 7.954 -6.721 -8.364) 13.356 4.120 ( 7.954 -6.721 8.364) 13.356 4.276 ( 6.275 -3.279 -1.342) 7.206 4.276 ( 6.275 -3.279 1.342) 7.206 4.417 ( -8.716 -2.558 -3.754) 9.829 4.417 ( -8.716 -2.558 3.754) 9.829 4.565 ( -7.856 -4.818 -3.523) 9.866 4.565 ( -7.856 -4.818 3.523) 9.866 5.110 ( -1.134 2.167 -9.591) 9.898 5.110 ( -1.134 2.167 9.591) 9.898 6.038 ( -0.193 -3.503 -0.392) 3.530 6.038 ( -0.193 -3.503 0.392) 3.530 6.598 ( 3.685 -0.649 -6.695) 7.669 6.598 ( 3.685 -0.649 6.695) 7.669 6.669 ( -3.707 0.779 -2.729) 4.669 6.669 ( -3.707 0.779 2.729) 4.669 7.329 ( 0.028 1.217 -5.782) 5.909 7.329 ( 0.028 1.217 5.782) 5.909 7.667 ( 0.407 -10.462 -5.112) 11.651 7.667 ( 0.407 -10.462 5.112) 11.651 7.981 ( -1.034 -3.519 -8.947) 9.669 7.981 ( -1.034 -3.519 8.947) 9.669 8.533 ( -0.073 -3.125 -3.401) 4.619 8.533 ( -0.073 -3.125 3.401) 4.619 9.759 ( -1.109 -3.904 -16.622) 17.110 9.759 ( -1.109 -3.904 16.622) 17.110 10.089 ( 1.006 -3.597 -4.095) 5.542 10.089 ( 1.006 -3.597 4.095) 5.542 10.186 ( -0.078 -9.591 -2.252) 9.852 10.186 ( -0.078 -9.591 2.252) 9.852 10.713 ( -0.960 -1.573 -8.394) 8.594 10.713 ( -0.960 -1.573 8.394) 8.594 13.332 ( 3.090 2.167 -2.134) 4.336 13.332 ( 3.090 2.167 2.134) 4.336 14.193 ( -2.360 2.771 -1.744) 4.036 14.193 ( -2.360 2.771 1.744) 4.036 15.873 ( 1.165 -0.641 -1.463) 1.977 15.873 ( 1.165 -0.641 1.463) 1.977 15.934 ( 0.365 7.780 -2.556) 8.197 15.934 ( 0.365 7.780 2.556) 8.197 16.352 ( -0.443 -0.560 -3.140) 3.220 16.352 ( -0.443 -0.560 3.140) 3.220 17.192 ( 0.041 0.836 -13.176) 13.202 17.192 ( 0.041 0.836 13.176) 13.202 ======================= Grid point 220 (69/75) ======================= q-point: (-0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -0.000 11.218 -2.392) 11.471 1.443 ( -0.000 11.218 2.392) 11.471 1.881 ( -0.000 8.041 -8.132) 11.436 1.881 ( -0.000 8.041 8.132) 11.436 2.014 ( -0.000 1.908 -5.393) 5.721 2.014 ( -0.000 1.908 5.393) 5.721 2.146 ( -0.000 0.995 -2.617) 2.800 2.146 ( -0.000 0.995 2.617) 2.800 2.418 ( 0.000 -2.319 -2.887) 3.703 2.418 ( 0.000 -2.319 2.887) 3.703 2.454 ( 0.000 -3.277 -1.331) 3.537 2.454 ( 0.000 -3.277 1.331) 3.537 2.589 ( 0.000 -1.980 -5.861) 6.186 2.589 ( 0.000 -1.980 5.861) 6.186 2.658 ( 0.000 -5.735 -2.552) 6.277 2.658 ( 0.000 -5.735 2.552) 6.277 2.866 ( -0.000 0.824 -4.054) 4.137 2.866 ( -0.000 0.824 4.054) 4.137 2.919 ( -0.000 3.505 -1.001) 3.645 2.919 ( -0.000 3.505 1.001) 3.645 3.049 ( 0.000 -4.328 -2.332) 4.916 3.049 ( 0.000 -4.328 2.332) 4.916 3.213 ( -0.000 8.716 -6.833) 11.075 3.213 ( -0.000 8.716 6.833) 11.075 3.466 ( -0.000 6.935 -7.178) 9.981 3.466 ( -0.000 6.935 7.178) 9.981 3.731 ( 0.000 -3.173 -4.318) 5.358 3.731 ( 0.000 -3.173 4.318) 5.358 4.250 ( 0.000 -3.092 -5.534) 6.339 4.250 ( 0.000 -3.092 5.534) 6.339 4.332 ( -0.000 0.189 -7.369) 7.372 4.332 ( -0.000 0.189 7.369) 7.372 4.411 ( 0.000 -0.997 -3.279) 3.428 4.411 ( 0.000 -0.997 3.279) 3.428 4.617 ( 0.000 -3.483 -3.375) 4.849 4.617 ( 0.000 -3.483 3.375) 4.849 5.062 ( -0.000 2.121 -4.565) 5.034 5.062 ( -0.000 2.121 4.565) 5.034 6.082 ( 0.000 -0.978 -0.990) 1.391 6.082 ( 0.000 -0.978 0.990) 1.391 6.564 ( -0.000 6.038 -5.532) 8.189 6.564 ( -0.000 6.038 5.532) 8.189 6.641 ( -0.000 0.063 -12.735) 12.735 6.641 ( -0.000 0.063 12.735) 12.735 7.353 ( 0.000 -3.951 -4.776) 6.199 7.353 ( 0.000 -3.951 4.776) 6.199 7.728 ( -0.000 4.606 -6.006) 7.569 7.728 ( -0.000 4.606 6.006) 7.569 7.998 ( -0.000 1.106 -9.446) 9.511 7.998 ( -0.000 1.106 9.446) 9.511 8.507 ( -0.000 5.863 -4.646) 7.481 8.507 ( -0.000 5.863 4.646) 7.481 9.797 ( -0.000 0.021 -15.755) 15.755 9.797 ( -0.000 0.021 15.755) 15.755 10.083 ( -0.000 4.279 -6.237) 7.564 10.083 ( -0.000 4.279 6.237) 7.564 10.314 ( 0.000 -3.437 -3.841) 5.155 10.314 ( 0.000 -3.437 3.841) 5.155 10.735 ( 0.000 -1.011 -7.615) 7.682 10.735 ( 0.000 -1.011 7.615) 7.682 13.303 ( -0.000 2.278 -4.303) 4.869 13.303 ( -0.000 2.278 4.303) 4.869 14.120 ( -0.000 3.473 -1.438) 3.759 14.120 ( -0.000 3.473 1.438) 3.759 15.779 ( -0.000 7.764 -1.932) 8.001 15.779 ( -0.000 7.764 1.932) 8.001 15.898 ( 0.000 -0.964 -1.742) 1.991 15.898 ( 0.000 -0.964 1.742) 1.991 16.373 ( 0.000 -1.702 -3.391) 3.794 16.373 ( 0.000 -1.702 3.391) 3.794 17.187 ( 0.000 -0.376 -13.136) 13.141 17.187 ( 0.000 -0.376 13.136) 13.141 ======================= Grid point 230 (70/75) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 13.698 0.000 -5.082) 14.610 1.445 ( 13.698 0.000 5.082) 14.610 1.543 ( 16.398 0.000 -6.990) 17.826 1.543 ( 16.398 0.000 6.990) 17.826 2.121 ( -7.050 -0.000 -2.873) 7.613 2.121 ( -7.050 -0.000 2.873) 7.613 2.225 ( -0.361 -0.000 -2.700) 2.724 2.225 ( -0.361 -0.000 2.700) 2.724 2.440 ( -0.979 -0.000 -2.551) 2.733 2.440 ( -0.979 -0.000 2.551) 2.733 2.595 ( 9.365 0.000 -3.014) 9.838 2.595 ( 9.365 0.000 3.014) 9.838 2.783 ( 3.375 0.000 -0.134) 3.378 2.783 ( 3.375 0.000 0.134) 3.378 2.794 ( 10.334 0.000 -4.589) 11.307 2.794 ( 10.334 0.000 4.589) 11.307 3.002 ( -4.551 -0.000 -1.178) 4.701 3.002 ( -4.551 -0.000 1.178) 4.701 3.044 ( 17.785 0.000 -3.664) 18.159 3.044 ( 17.785 0.000 3.664) 18.159 3.104 ( -0.064 -0.000 -3.193) 3.194 3.104 ( -0.064 -0.000 3.193) 3.194 3.274 ( -3.253 -0.000 -6.096) 6.910 3.274 ( -3.253 -0.000 6.096) 6.910 3.388 ( -2.353 -0.000 -2.406) 3.365 3.388 ( -2.353 -0.000 2.406) 3.365 3.677 ( 1.381 0.000 -0.412) 1.441 3.677 ( 1.381 0.000 0.412) 1.441 3.947 ( -10.478 -0.000 -4.724) 11.494 3.947 ( -10.478 -0.000 4.724) 11.494 4.076 ( 0.515 0.000 -1.365) 1.459 4.076 ( 0.515 0.000 1.365) 1.459 4.335 ( -6.979 -0.000 -2.103) 7.289 4.335 ( -6.979 -0.000 2.103) 7.289 4.529 ( -15.337 -0.000 -2.284) 15.506 4.529 ( -15.337 -0.000 2.284) 15.506 5.089 ( 1.694 0.000 -10.773) 10.906 5.089 ( 1.694 0.000 10.773) 10.906 5.686 ( -3.755 -0.000 -5.593) 6.737 5.686 ( -3.755 -0.000 5.593) 6.737 5.894 ( -2.428 -0.000 -14.437) 14.640 5.894 ( -2.428 -0.000 14.437) 14.640 6.532 ( -0.194 -0.000 -17.893) 17.894 6.532 ( -0.194 -0.000 17.893) 17.894 6.671 ( 3.950 0.000 -4.719) 6.154 6.671 ( 3.950 0.000 4.719) 6.154 7.037 ( -0.740 -0.000 -0.925) 1.185 7.037 ( -0.740 -0.000 0.925) 1.185 7.775 ( -0.102 -0.000 -3.640) 3.641 7.775 ( -0.102 -0.000 3.640) 3.641 8.304 ( -9.021 -0.000 -0.296) 9.026 8.304 ( -9.021 -0.000 0.296) 9.026 9.046 ( 0.623 0.000 -5.258) 5.295 9.046 ( 0.623 0.000 5.258) 5.295 9.479 ( 0.144 0.000 -13.783) 13.783 9.479 ( 0.144 0.000 13.783) 13.783 9.604 ( -4.084 -0.000 -17.980) 18.438 9.604 ( -4.084 -0.000 17.980) 18.438 10.732 ( -4.713 -0.000 -5.692) 7.390 10.732 ( -4.713 -0.000 5.692) 7.390 13.354 ( 9.412 0.000 -10.934) 14.427 13.354 ( 9.412 0.000 10.934) 14.427 14.333 ( 0.241 0.000 -1.228) 1.251 14.333 ( 0.241 0.000 1.228) 1.251 15.890 ( 5.014 0.000 -4.992) 7.075 15.890 ( 5.014 0.000 4.992) 7.075 16.322 ( 8.614 0.000 -8.510) 12.109 16.322 ( 8.614 0.000 8.510) 12.109 16.421 ( 0.324 0.000 -3.195) 3.212 16.421 ( 0.324 0.000 3.195) 3.212 17.261 ( -3.303 -0.000 -7.631) 8.315 17.261 ( -3.303 -0.000 7.631) 8.315 ======================= Grid point 232 (71/75) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 13.081 3.021 -10.844) 17.258 1.501 ( 13.081 3.021 10.844) 17.258 1.753 ( 14.310 -5.257 -8.359) 17.387 1.753 ( 14.310 -5.257 8.359) 17.387 2.042 ( -8.218 2.021 -3.395) 9.118 2.042 ( -8.218 2.021 3.395) 9.118 2.169 ( -5.039 1.626 -2.192) 5.731 2.169 ( -5.039 1.626 2.192) 5.731 2.427 ( -0.372 0.084 -2.495) 2.524 2.427 ( -0.372 0.084 2.495) 2.524 2.642 ( 0.951 1.034 -1.427) 2.003 2.642 ( 0.951 1.034 1.427) 2.003 2.789 ( 3.035 3.188 -0.586) 4.441 2.789 ( 3.035 3.188 0.586) 4.441 2.848 ( 3.063 1.854 -0.205) 3.586 2.848 ( 3.063 1.854 0.205) 3.586 2.959 ( -0.309 1.903 -2.528) 3.179 2.959 ( -0.309 1.903 2.528) 3.179 3.038 ( 6.869 3.749 -3.157) 8.439 3.038 ( 6.869 3.749 3.157) 8.439 3.165 ( -0.547 6.316 -3.779) 7.381 3.165 ( -0.547 6.316 3.779) 7.381 3.345 ( 13.315 -4.100 -3.451) 14.353 3.345 ( 13.315 -4.100 3.451) 14.353 3.407 ( 10.352 -6.118 -3.057) 12.407 3.407 ( 10.352 -6.118 3.057) 12.407 3.717 ( -1.403 -1.839 -2.672) 3.534 3.717 ( -1.403 -1.839 2.672) 3.534 3.890 ( -6.901 -2.299 -3.948) 8.276 3.890 ( -6.901 -2.299 3.948) 8.276 4.075 ( 1.379 0.988 -1.039) 1.989 4.075 ( 1.379 0.988 1.039) 1.989 4.296 ( -9.375 -3.217 -2.333) 10.182 4.296 ( -9.375 -3.217 2.333) 10.182 4.400 ( -18.089 -1.807 -1.326) 18.227 4.400 ( -18.089 -1.807 1.326) 18.227 5.116 ( 0.904 -2.177 -16.889) 17.052 5.116 ( 0.904 -2.177 16.889) 17.052 5.855 ( -5.379 -5.100 -7.031) 10.216 5.855 ( -5.379 -5.100 7.031) 10.216 5.922 ( 2.052 -17.068 -10.950) 20.382 5.922 ( 2.052 -17.068 10.950) 20.382 6.536 ( -3.092 -1.929 -17.969) 18.335 6.536 ( -3.092 -1.929 17.969) 18.335 6.770 ( 6.311 -5.102 -6.583) 10.450 6.770 ( 6.311 -5.102 6.583) 10.450 7.153 ( -2.837 -11.960 -3.119) 12.682 7.153 ( -2.837 -11.960 3.119) 12.682 7.774 ( -1.374 0.379 -5.465) 5.647 7.774 ( -1.374 0.379 5.465) 5.647 8.189 ( -2.137 2.584 -3.746) 5.027 8.189 ( -2.137 2.584 3.746) 5.027 9.218 ( -1.037 -15.169 -4.162) 15.764 9.218 ( -1.037 -15.169 4.162) 15.764 9.553 ( 0.228 -6.960 -11.784) 13.688 9.553 ( 0.228 -6.960 11.784) 13.688 9.597 ( -3.158 -2.617 -16.126) 16.639 9.597 ( -3.158 -2.617 16.126) 16.639 10.695 ( -3.534 0.125 -5.395) 6.450 10.695 ( -3.534 0.125 5.395) 6.450 13.415 ( 7.903 1.500 -11.602) 14.117 13.415 ( 7.903 1.500 11.602) 14.117 14.317 ( -1.183 1.049 -0.879) 1.809 14.317 ( -1.183 1.049 0.879) 1.809 15.904 ( 3.231 1.941 -4.143) 5.601 15.904 ( 3.231 1.941 4.143) 5.601 16.332 ( 5.929 4.956 -7.349) 10.664 16.332 ( 5.929 4.956 7.349) 10.664 16.411 ( -0.021 1.224 -2.714) 2.977 16.411 ( -0.021 1.224 2.714) 2.977 17.238 ( -2.402 -0.197 -13.288) 13.505 17.238 ( -2.402 -0.197 13.288) 13.505 ======================= Grid point 234 (72/75) ======================= q-point: ( 0.56 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 9.750 -1.515 -6.587) 11.864 1.584 ( 9.750 -1.515 6.587) 11.864 1.861 ( -3.910 2.614 -2.849) 5.499 1.861 ( -3.910 2.614 2.849) 5.499 1.997 ( 6.721 -2.537 -3.359) 7.931 1.997 ( 6.721 -2.537 3.359) 7.931 2.123 ( -5.411 -1.429 -3.055) 6.376 2.123 ( -5.411 -1.429 3.055) 6.376 2.437 ( -0.112 -1.501 -3.804) 4.091 2.437 ( -0.112 -1.501 3.804) 4.091 2.594 ( -0.839 3.306 -3.141) 4.636 2.594 ( -0.839 3.306 3.141) 4.636 2.693 ( -0.442 6.784 -4.305) 8.047 2.693 ( -0.442 6.784 4.305) 8.047 2.771 ( -0.820 6.332 -5.047) 8.139 2.771 ( -0.820 6.332 5.047) 8.139 2.928 ( 2.940 2.338 -1.497) 4.043 2.928 ( 2.940 2.338 1.497) 4.043 3.015 ( 1.274 3.632 -2.675) 4.687 3.015 ( 1.274 3.632 2.675) 4.687 3.072 ( -0.373 2.368 -3.983) 4.648 3.072 ( -0.373 2.368 3.983) 4.648 3.466 ( 9.496 -3.048 -4.324) 10.870 3.466 ( 9.496 -3.048 4.324) 10.870 3.671 ( -2.737 3.292 -4.676) 6.340 3.671 ( -2.737 3.292 4.676) 6.340 3.753 ( 14.618 -10.436 -7.985) 19.656 3.753 ( 14.618 -10.436 7.985) 19.656 3.896 ( -1.594 0.555 -2.151) 2.734 3.896 ( -1.594 0.555 2.151) 2.734 4.096 ( 3.196 -3.123 -1.766) 4.804 4.096 ( 3.196 -3.123 1.766) 4.804 4.282 ( -11.062 -3.633 -2.864) 11.990 4.282 ( -11.062 -3.633 2.864) 11.990 4.334 ( -12.786 -5.944 -2.639) 14.345 4.334 ( -12.786 -5.944 2.639) 14.345 5.165 ( 0.682 -1.042 -20.715) 20.752 5.165 ( 0.682 -1.042 20.715) 20.752 5.868 ( -1.498 -2.876 -5.763) 6.613 5.868 ( -1.498 -2.876 5.763) 6.613 6.373 ( 3.394 -19.654 -6.710) 21.043 6.373 ( 3.394 -19.654 6.710) 21.043 6.558 ( -4.475 -3.756 -16.151) 17.175 6.558 ( -4.475 -3.756 16.151) 17.175 6.971 ( 2.348 -13.484 -3.956) 14.247 6.971 ( 2.348 -13.484 3.956) 14.247 7.352 ( -2.300 -7.766 -3.545) 8.841 7.352 ( -2.300 -7.766 3.545) 8.841 7.756 ( -0.838 -2.106 -11.788) 12.004 7.756 ( -0.838 -2.106 11.788) 12.004 8.237 ( 0.599 -7.113 -3.573) 7.982 8.237 ( 0.599 -7.113 3.573) 7.982 9.526 ( -1.017 -14.448 -4.386) 15.133 9.526 ( -1.017 -14.448 4.386) 15.133 9.645 ( -1.236 -7.857 -11.523) 14.001 9.645 ( -1.236 -7.857 11.523) 14.001 9.749 ( -0.204 -11.579 -10.054) 15.336 9.749 ( -0.204 -11.579 10.054) 15.336 10.673 ( -1.715 -0.307 -5.978) 6.227 10.673 ( -1.715 -0.307 5.978) 6.227 13.426 ( 4.141 2.617 -8.693) 9.979 13.426 ( 4.141 2.617 8.693) 9.979 14.280 ( -1.159 1.729 -2.412) 3.185 14.280 ( -1.159 1.729 2.412) 3.185 15.884 ( 1.405 1.770 -2.731) 3.545 15.884 ( 1.405 1.770 2.731) 3.545 16.246 ( 2.939 7.590 -5.447) 9.794 16.246 ( 2.939 7.590 5.447) 9.794 16.379 ( -0.466 1.672 -2.581) 3.111 16.379 ( -0.466 1.672 2.581) 3.111 17.226 ( -0.743 0.247 -15.421) 15.440 17.226 ( -0.743 0.247 15.421) 15.440 ======================= Grid point 236 (73/75) ======================= q-point: ( 0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 0.000 -1.200 -0.693) 1.386 1.676 ( 0.000 -1.200 0.693) 1.386 1.796 ( 0.000 -0.430 -3.206) 3.235 1.796 ( 0.000 -0.430 3.206) 3.235 2.039 ( -0.000 0.072 -4.476) 4.477 2.039 ( -0.000 0.072 4.476) 4.477 2.179 ( 0.000 -5.084 -5.170) 7.251 2.179 ( 0.000 -5.084 5.170) 7.251 2.475 ( 0.000 -1.229 -3.685) 3.885 2.475 ( 0.000 -1.229 3.685) 3.885 2.511 ( -0.000 5.375 -1.413) 5.557 2.511 ( -0.000 5.375 1.413) 5.557 2.570 ( -0.000 4.586 -4.222) 6.234 2.570 ( -0.000 4.586 4.222) 6.234 2.629 ( -0.000 6.540 -5.347) 8.447 2.629 ( -0.000 6.540 5.347) 8.447 2.919 ( -0.000 0.024 -1.380) 1.380 2.919 ( -0.000 0.024 1.380) 1.380 2.942 ( -0.000 3.236 -5.407) 6.301 2.942 ( -0.000 3.236 5.407) 6.301 3.044 ( -0.000 1.302 -5.540) 5.691 3.044 ( -0.000 1.302 5.540) 5.691 3.539 ( -0.000 7.125 -6.550) 9.678 3.539 ( -0.000 7.125 6.550) 9.678 3.593 ( 0.000 -3.836 -5.697) 6.868 3.593 ( 0.000 -3.836 5.697) 6.868 3.795 ( -0.000 7.192 -5.277) 8.920 3.795 ( -0.000 7.192 5.277) 8.920 4.015 ( 0.000 -8.578 -7.540) 11.421 4.015 ( 0.000 -8.578 7.540) 11.421 4.227 ( 0.000 -5.748 -5.350) 7.853 4.227 ( 0.000 -5.748 5.350) 7.853 4.304 ( 0.000 -4.300 -3.098) 5.300 4.304 ( 0.000 -4.300 3.098) 5.300 4.397 ( 0.000 -6.856 -4.744) 8.337 4.397 ( 0.000 -6.856 4.744) 8.337 5.152 ( -0.000 2.134 -17.536) 17.666 5.152 ( -0.000 2.134 17.536) 17.666 5.947 ( 0.000 -5.277 -1.457) 5.475 5.947 ( 0.000 -5.277 1.457) 5.475 6.581 ( 0.000 -2.437 -15.374) 15.566 6.581 ( 0.000 -2.437 15.374) 15.566 6.629 ( 0.000 -4.568 -6.411) 7.872 6.629 ( 0.000 -4.568 6.411) 7.872 7.343 ( 0.000 -21.314 -4.419) 21.768 7.343 ( 0.000 -21.314 4.419) 21.768 7.374 ( -0.000 2.323 -4.318) 4.903 7.374 ( -0.000 2.323 4.318) 4.903 7.867 ( 0.000 -7.456 -11.095) 13.368 7.867 ( 0.000 -7.456 11.095) 13.368 8.409 ( 0.000 -8.987 -2.944) 9.456 8.409 ( 0.000 -8.987 2.944) 9.456 9.664 ( 0.000 -5.009 -16.453) 17.198 9.664 ( 0.000 -5.009 16.453) 17.198 9.927 ( 0.000 -16.277 -2.012) 16.401 9.927 ( 0.000 -16.277 2.012) 16.401 9.963 ( 0.000 -9.782 -6.179) 11.570 9.963 ( 0.000 -9.782 6.179) 11.570 10.680 ( 0.000 -1.190 -7.413) 7.508 10.680 ( 0.000 -1.190 7.413) 7.508 13.391 ( -0.000 2.569 -3.444) 4.297 13.391 ( -0.000 2.569 3.444) 4.297 14.234 ( -0.000 2.396 -2.624) 3.553 14.234 ( -0.000 2.396 2.624) 3.553 15.870 ( -0.000 0.203 -1.763) 1.775 15.870 ( -0.000 0.203 1.763) 1.775 16.100 ( -0.000 8.614 -3.809) 9.419 16.100 ( -0.000 8.614 3.809) 9.419 16.351 ( -0.000 0.783 -2.778) 2.886 16.351 ( -0.000 0.783 2.778) 2.886 17.211 ( -0.000 0.966 -14.511) 14.543 17.211 ( -0.000 0.966 14.511) 14.543 ======================= Grid point 252 (74/75) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 9.796 0.000 -1.624) 9.930 1.656 ( 9.796 0.000 1.624) 9.930 1.797 ( 12.645 0.000 -3.789) 13.200 1.797 ( 12.645 0.000 3.789) 13.200 1.975 ( -9.034 -0.000 -5.556) 10.606 1.975 ( -9.034 -0.000 5.556) 10.606 2.136 ( -7.750 -0.000 -5.252) 9.362 2.136 ( -7.750 -0.000 5.252) 9.362 2.445 ( 1.743 0.000 -3.764) 4.148 2.445 ( 1.743 0.000 3.764) 4.148 2.655 ( -0.363 -0.000 -1.846) 1.881 2.655 ( -0.363 -0.000 1.846) 1.881 2.844 ( 2.102 0.000 -0.746) 2.230 2.844 ( 2.102 0.000 0.746) 2.230 2.893 ( 1.864 0.000 -0.310) 1.890 2.893 ( 1.864 0.000 0.310) 1.890 2.978 ( 0.561 0.000 -2.012) 2.089 2.978 ( 0.561 0.000 2.012) 2.089 3.135 ( 3.993 0.000 -6.322) 7.477 3.135 ( 3.993 0.000 6.322) 7.477 3.239 ( -1.207 -0.000 -5.251) 5.388 3.239 ( -1.207 -0.000 5.251) 5.388 3.379 ( 1.588 0.000 -3.157) 3.534 3.379 ( 1.588 0.000 3.157) 3.534 3.450 ( 19.340 0.000 -7.085) 20.597 3.450 ( 19.340 0.000 7.085) 20.597 3.657 ( -0.526 -0.000 -0.327) 0.620 3.657 ( -0.526 -0.000 0.327) 0.620 3.836 ( -3.021 -0.000 -4.097) 5.090 3.836 ( -3.021 -0.000 4.097) 5.090 4.102 ( 2.280 0.000 -0.934) 2.464 4.102 ( 2.280 0.000 0.934) 2.464 4.188 ( -9.089 -0.000 -1.039) 9.148 4.188 ( -9.089 -0.000 1.039) 9.148 4.227 ( -16.034 -0.000 -0.330) 16.038 4.227 ( -16.034 -0.000 0.330) 16.038 5.098 ( -0.063 -0.000 -7.739) 7.739 5.098 ( -0.063 -0.000 7.739) 7.739 5.617 ( -2.822 -0.000 -1.795) 3.345 5.617 ( -2.822 -0.000 1.795) 3.345 5.895 ( 0.874 0.000 -23.802) 23.818 5.895 ( 0.874 0.000 23.802) 23.818 6.504 ( -1.350 -0.000 -19.720) 19.766 6.504 ( -1.350 -0.000 19.720) 19.766 6.772 ( 5.062 0.000 -8.841) 10.188 6.772 ( 5.062 0.000 8.841) 10.188 7.006 ( -2.231 -0.000 -1.700) 2.805 7.006 ( -2.231 -0.000 1.700) 2.805 7.767 ( -0.464 -0.000 -2.803) 2.841 7.767 ( -0.464 -0.000 2.803) 2.841 8.207 ( -2.709 -0.000 -4.025) 4.852 8.207 ( -2.709 -0.000 4.025) 4.852 9.052 ( 0.188 0.000 -4.915) 4.918 9.052 ( 0.188 0.000 4.915) 4.918 9.483 ( 0.211 0.000 -14.376) 14.378 9.483 ( 0.211 0.000 14.376) 14.378 9.556 ( -1.511 -0.000 -16.896) 16.964 9.556 ( -1.511 -0.000 16.896) 16.964 10.672 ( -2.006 -0.000 -4.956) 5.347 10.672 ( -2.006 -0.000 4.956) 5.347 13.488 ( 4.991 0.000 -15.206) 16.005 13.488 ( 4.991 0.000 15.206) 16.005 14.316 ( -1.249 -0.000 -2.395) 2.701 14.316 ( -1.249 -0.000 2.395) 2.701 15.947 ( 1.725 0.000 -4.781) 5.083 15.947 ( 1.725 0.000 4.781) 5.083 16.418 ( 2.799 0.000 -6.992) 7.532 16.418 ( 2.799 0.000 6.992) 7.532 16.429 ( 0.403 0.000 -4.615) 4.632 16.429 ( 0.403 0.000 4.615) 4.632 17.214 ( -1.767 -0.000 -10.413) 10.562 17.214 ( -1.767 -0.000 10.413) 10.562 ======================= Grid point 254 (75/75) ======================= q-point: ( 0.56 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -0.000 3.139 -9.297) 9.813 1.647 ( -0.000 3.139 9.297) 9.813 1.883 ( 0.000 -0.076 -3.441) 3.441 1.883 ( 0.000 -0.076 3.441) 3.441 1.999 ( 0.000 -5.411 -5.697) 7.857 1.999 ( 0.000 -5.411 5.697) 7.857 2.046 ( -0.000 2.851 -7.283) 7.821 2.046 ( -0.000 2.851 7.283) 7.821 2.439 ( -0.000 1.072 -3.234) 3.407 2.439 ( -0.000 1.072 3.234) 3.407 2.637 ( -0.000 1.620 -1.529) 2.228 2.637 ( -0.000 1.620 1.529) 2.228 2.810 ( -0.000 4.615 -2.804) 5.400 2.810 ( -0.000 4.615 2.804) 5.400 2.865 ( -0.000 3.604 -1.739) 4.002 2.865 ( -0.000 3.604 1.739) 4.002 2.968 ( -0.000 0.923 -3.110) 3.244 2.968 ( -0.000 0.923 3.110) 3.244 3.112 ( -0.000 4.121 -4.973) 6.458 3.112 ( -0.000 4.121 4.973) 6.458 3.145 ( -0.000 5.913 -3.687) 6.969 3.145 ( -0.000 5.913 3.687) 6.969 3.439 ( 0.000 -3.811 -4.745) 6.086 3.439 ( 0.000 -3.811 4.745) 6.086 3.593 ( 0.000 -5.883 -6.229) 8.568 3.593 ( 0.000 -5.883 6.229) 8.568 3.777 ( 0.000 -7.606 -0.645) 7.633 3.777 ( 0.000 -7.606 0.645) 7.633 3.797 ( -0.000 0.949 -2.884) 3.036 3.797 ( -0.000 0.949 2.884) 3.036 4.108 ( -0.000 1.103 -1.930) 2.223 4.108 ( -0.000 1.103 1.930) 2.223 4.160 ( 0.000 -2.118 -0.804) 2.265 4.160 ( 0.000 -2.118 0.804) 2.265 4.180 ( 0.000 -3.508 -2.903) 4.553 4.180 ( 0.000 -3.508 2.903) 4.553 5.122 ( 0.000 -2.661 -15.892) 16.113 5.122 ( 0.000 -2.661 15.892) 16.113 5.804 ( 0.000 -9.417 -4.947) 10.637 5.804 ( 0.000 -9.417 4.947) 10.637 5.946 ( 0.000 -13.568 -14.137) 19.595 5.946 ( 0.000 -13.568 14.137) 19.595 6.507 ( 0.000 -0.998 -19.757) 19.782 6.507 ( 0.000 -0.998 19.757) 19.782 6.835 ( 0.000 -4.209 -7.922) 8.971 6.835 ( 0.000 -4.209 7.922) 8.971 7.121 ( 0.000 -11.666 -4.346) 12.449 7.121 ( 0.000 -11.666 4.346) 12.449 7.761 ( -0.000 0.846 -5.543) 5.607 7.761 ( -0.000 0.846 5.543) 5.607 8.173 ( -0.000 0.356 -4.400) 4.415 8.173 ( -0.000 0.356 4.400) 4.415 9.209 ( 0.000 -14.485 -4.037) 15.037 9.209 ( 0.000 -14.485 4.037) 15.037 9.558 ( 0.000 -7.486 -13.320) 15.280 9.558 ( 0.000 -7.486 13.320) 15.280 9.567 ( 0.000 -1.857 -16.504) 16.609 9.567 ( 0.000 -1.857 16.504) 16.609 10.663 ( 0.000 -0.003 -5.120) 5.120 10.663 ( 0.000 -0.003 5.120) 5.120 13.490 ( -0.000 1.894 -14.154) 14.280 13.490 ( -0.000 1.894 14.154) 14.280 14.301 ( -0.000 0.974 -3.060) 3.211 14.301 ( -0.000 0.974 3.060) 3.211 15.931 ( -0.000 2.092 -4.128) 4.628 15.931 ( -0.000 2.092 4.128) 4.628 16.383 ( -0.000 4.825 -7.133) 8.611 16.383 ( -0.000 4.825 7.133) 8.611 16.411 ( -0.000 1.639 -3.267) 3.655 16.411 ( -0.000 1.639 3.267) 3.655 17.215 ( 0.000 -0.695 -13.439) 13.457 17.215 ( 0.000 -0.695 13.439) 13.457 =================== 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 3/23328 10.0 1727.771 979.239 950.824 0.000 0.000 0.000 3/23328 20.0 256.543 150.256 138.498 0.000 0.000 0.000 3/23328 30.0 92.245 55.180 50.475 0.000 0.000 0.000 3/23328 40.0 49.654 30.173 27.403 0.000 0.000 0.000 3/23328 50.0 32.673 19.945 18.004 0.000 0.000 0.000 3/23328 60.0 23.982 14.648 13.163 0.000 0.000 0.000 3/23328 70.0 18.805 11.493 10.290 0.000 0.000 0.000 3/23328 80.0 15.406 9.434 8.420 0.000 0.000 0.000 3/23328 90.0 13.020 7.999 7.119 0.000 0.000 0.000 3/23328 100.0 11.263 6.947 6.167 0.000 0.000 0.000 3/23328 110.0 9.920 6.146 5.444 0.000 0.000 0.000 3/23328 120.0 8.864 5.517 4.878 0.000 0.000 0.000 3/23328 130.0 8.013 5.009 4.422 0.000 0.000 0.000 3/23328 140.0 7.314 4.590 4.048 0.000 0.000 0.000 3/23328 150.0 6.729 4.239 3.735 0.000 0.000 0.000 3/23328 160.0 6.234 3.940 3.470 0.000 0.000 0.000 3/23328 170.0 5.809 3.683 3.242 0.000 0.000 0.000 3/23328 180.0 5.440 3.458 3.044 0.000 0.000 0.000 3/23328 190.0 5.116 3.260 2.869 0.000 0.000 0.000 3/23328 200.0 4.831 3.085 2.715 0.000 0.000 0.000 3/23328 210.0 4.577 2.928 2.577 0.000 0.000 0.000 3/23328 220.0 4.349 2.787 2.454 0.000 0.000 0.000 3/23328 230.0 4.143 2.660 2.342 0.000 0.000 0.000 3/23328 240.0 3.957 2.544 2.240 0.000 0.000 0.000 3/23328 250.0 3.787 2.438 2.148 0.000 0.000 0.000 3/23328 260.0 3.632 2.341 2.062 0.000 0.000 0.000 3/23328 270.0 3.489 2.251 1.984 0.000 0.000 0.000 3/23328 280.0 3.358 2.168 1.912 0.000 0.000 0.000 3/23328 290.0 3.236 2.091 1.844 0.000 0.000 0.000 3/23328 300.0 3.123 2.020 1.782 0.000 0.000 0.000 3/23328 310.0 3.018 1.953 1.724 0.000 0.000 0.000 3/23328 320.0 2.920 1.891 1.669 0.000 0.000 0.000 3/23328 330.0 2.828 1.833 1.618 0.000 0.000 0.000 3/23328 340.0 2.742 1.778 1.570 0.000 0.000 0.000 3/23328 350.0 2.661 1.726 1.525 0.000 0.000 0.000 3/23328 360.0 2.585 1.677 1.482 0.000 0.000 0.000 3/23328 370.0 2.513 1.632 1.442 0.000 0.000 0.000 3/23328 380.0 2.445 1.588 1.404 0.000 0.000 0.000 3/23328 390.0 2.381 1.547 1.368 0.000 0.000 0.000 3/23328 400.0 2.320 1.508 1.334 0.000 0.000 0.000 3/23328 410.0 2.262 1.471 1.301 0.000 0.000 0.000 3/23328 420.0 2.207 1.435 1.270 0.000 0.000 0.000 3/23328 430.0 2.155 1.402 1.241 0.000 0.000 0.000 3/23328 440.0 2.105 1.370 1.212 0.000 0.000 0.000 3/23328 450.0 2.058 1.339 1.185 0.000 0.000 0.000 3/23328 460.0 2.012 1.310 1.160 0.000 0.000 0.000 3/23328 470.0 1.969 1.282 1.135 0.000 0.000 0.000 3/23328 480.0 1.927 1.255 1.111 0.000 0.000 0.000 3/23328 490.0 1.887 1.229 1.089 0.000 0.000 0.000 3/23328 500.0 1.849 1.204 1.067 0.000 0.000 0.000 3/23328 510.0 1.812 1.181 1.046 0.000 0.000 0.000 3/23328 520.0 1.777 1.158 1.026 0.000 0.000 0.000 3/23328 530.0 1.743 1.136 1.007 0.000 0.000 0.000 3/23328 540.0 1.710 1.115 0.988 0.000 0.000 0.000 3/23328 550.0 1.679 1.094 0.970 0.000 0.000 0.000 3/23328 560.0 1.649 1.075 0.953 0.000 0.000 0.000 3/23328 570.0 1.619 1.056 0.936 0.000 0.000 0.000 3/23328 580.0 1.591 1.038 0.920 0.000 0.000 0.000 3/23328 590.0 1.564 1.020 0.905 0.000 0.000 0.000 3/23328 600.0 1.538 1.003 0.890 0.000 0.000 0.000 3/23328 610.0 1.512 0.987 0.875 0.000 0.000 0.000 3/23328 620.0 1.488 0.971 0.861 0.000 0.000 0.000 3/23328 630.0 1.464 0.955 0.847 0.000 0.000 0.000 3/23328 640.0 1.441 0.940 0.834 0.000 0.000 0.000 3/23328 650.0 1.419 0.926 0.821 0.000 0.000 0.000 3/23328 660.0 1.397 0.912 0.809 0.000 0.000 0.000 3/23328 670.0 1.376 0.898 0.797 0.000 0.000 0.000 3/23328 680.0 1.356 0.885 0.785 0.000 0.000 0.000 3/23328 690.0 1.336 0.872 0.774 0.000 0.000 0.000 3/23328 700.0 1.317 0.860 0.763 0.000 0.000 0.000 3/23328 710.0 1.298 0.847 0.752 0.000 0.000 0.000 3/23328 720.0 1.280 0.836 0.742 0.000 0.000 0.000 3/23328 730.0 1.262 0.824 0.732 0.000 0.000 0.000 3/23328 740.0 1.245 0.813 0.722 0.000 0.000 0.000 3/23328 750.0 1.228 0.802 0.712 0.000 0.000 0.000 3/23328 760.0 1.212 0.792 0.703 0.000 0.000 0.000 3/23328 770.0 1.196 0.781 0.694 0.000 0.000 0.000 3/23328 780.0 1.181 0.771 0.685 0.000 0.000 0.000 3/23328 790.0 1.166 0.762 0.676 0.000 0.000 0.000 3/23328 800.0 1.151 0.752 0.668 0.000 0.000 0.000 3/23328 810.0 1.137 0.743 0.660 0.000 0.000 0.000 3/23328 820.0 1.123 0.734 0.652 0.000 0.000 0.000 3/23328 830.0 1.110 0.725 0.644 0.000 0.000 0.000 3/23328 840.0 1.096 0.716 0.636 0.000 0.000 0.000 3/23328 850.0 1.083 0.708 0.629 0.000 0.000 0.000 3/23328 860.0 1.071 0.700 0.621 0.000 0.000 0.000 3/23328 870.0 1.058 0.691 0.614 0.000 0.000 0.000 3/23328 880.0 1.046 0.684 0.607 0.000 0.000 0.000 3/23328 890.0 1.035 0.676 0.600 0.000 0.000 0.000 3/23328 900.0 1.023 0.668 0.594 0.000 0.000 0.000 3/23328 910.0 1.012 0.661 0.587 0.000 0.000 0.000 3/23328 920.0 1.001 0.654 0.581 0.000 0.000 0.000 3/23328 930.0 0.990 0.647 0.575 0.000 0.000 0.000 3/23328 940.0 0.979 0.640 0.569 0.000 0.000 0.000 3/23328 950.0 0.969 0.633 0.563 0.000 0.000 0.000 3/23328 960.0 0.959 0.627 0.557 0.000 0.000 0.000 3/23328 970.0 0.949 0.620 0.551 0.000 0.000 0.000 3/23328 980.0 0.939 0.614 0.545 0.000 0.000 0.000 3/23328 990.0 0.930 0.608 0.540 0.000 0.000 0.000 3/23328 1000.0 0.920 0.602 0.535 0.000 0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:11:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|