----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:28:49]------------------------- 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: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.710393760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.571157069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.195263400000000 Atomic positions (fractional): *1 Rb 0.85139354122033 0.35853608220387 0.74289934492707 85.468 *2 Rb 0.70730475610984 0.03459845762292 0.57482325751903 85.468 3 Rb 0.29269524389016 0.96540154237708 0.07482325751903 85.468 *4 Rb 0.59402337513630 0.69550010264614 0.59381262104576 85.468 5 Rb 0.64860645877967 0.85853608220387 0.24289934492707 85.468 6 Rb 0.35139354122033 0.14146391779613 0.74289934492707 85.468 7 Rb 0.79269524389016 0.53459845762292 0.07482325751903 85.468 8 Rb 0.40597662486370 0.30449989735386 0.09381262104576 85.468 9 Rb 0.20730475610984 0.46540154237708 0.57482325751903 85.468 10 Rb 0.14860645877967 0.64146391779613 0.24289934492707 85.468 11 Rb 0.09402337513630 0.80449989735386 0.59381262104576 85.468 12 Rb 0.90597662486370 0.19550010264614 0.09381262104576 85.468 *13 Y 0.51237847280225 0.50778215101911 0.33039763670142 88.906 *14 Y 0.14219164923310 0.61311256578102 0.89796113417226 88.906 15 Y 0.48762152719775 0.49221784898089 0.83039763670142 88.906 16 Y 0.98762152719775 0.00778215101911 0.83039763670142 88.906 17 Y 0.85780835076690 0.38688743421898 0.39796113417226 88.906 18 Y 0.35780835076690 0.11311256578102 0.39796113417226 88.906 19 Y 0.64219164923310 0.88688743421898 0.89796113417226 88.906 20 Y 0.01237847280225 0.99221784898089 0.33039763670142 88.906 *21 B 0.63499321762260 0.17530942893280 0.90673732729026 10.811 22 B 0.86500678237740 0.67530942893280 0.40673732729026 10.811 *23 B 0.67117302796764 0.19682364943114 0.28899245699583 10.811 24 B 0.36500678237740 0.82469057106720 0.40673732729026 10.811 25 B 0.82882697203236 0.69682364943114 0.78899245699583 10.811 26 B 0.17117302796764 0.30317635056886 0.28899245699583 10.811 *27 B 0.53610685950337 0.34798733497846 0.56420710820683 10.811 28 B 0.96389314049663 0.84798733497846 0.06420710820683 10.811 29 B 0.46389314049663 0.65201266502154 0.06420710820683 10.811 30 B 0.32882697203236 0.80317635056886 0.78899245699583 10.811 31 B 0.03610685950337 0.15201266502154 0.56420710820683 10.811 32 B 0.13499321762260 0.32469057106720 0.90673732729026 10.811 *33 O 0.97664746972565 0.90602976703086 0.16769956208595 15.999 *34 O 0.04010262428737 0.37843780857831 0.27476367691262 15.999 *35 O 0.87748958580828 0.91767854078193 0.98543293366782 15.999 36 O 0.37748958580828 0.58232145921807 0.98543293366782 15.999 *37 O 0.80654294815075 0.14143677948383 0.33401619255049 15.999 *38 O 0.75186787874460 0.61000174196953 0.34200701368978 15.999 *39 O 0.46055906658114 0.22662723710431 0.53731592185995 15.999 *40 O 0.11489603881932 0.18099330310955 0.90776950941633 15.999 41 O 0.12251041419172 0.08232145921807 0.48543293366782 15.999 42 O 0.30654294815075 0.35856322051617 0.33401619255049 15.999 43 O 0.47664746972565 0.59397023296914 0.16769956208595 15.999 *44 O 0.45712312610044 0.91304223554306 0.46715048781718 15.999 *45 O 0.17668715707651 0.16120403381816 0.26024381514133 15.999 46 O 0.38510396118068 0.68099330310955 0.40776950941633 15.999 47 O 0.96055906658114 0.27337276289569 0.53731592185995 15.999 48 O 0.95712312610044 0.58695776445694 0.46715048781718 15.999 49 O 0.82331284292349 0.83879596618184 0.76024381514133 15.999 50 O 0.04287687389956 0.41304223554306 0.96715048781718 15.999 51 O 0.67668715707651 0.33879596618184 0.26024381514133 15.999 52 O 0.74813212125540 0.11000174196953 0.84200701368978 15.999 53 O 0.54287687389956 0.08695776445694 0.96715048781718 15.999 54 O 0.02335253027435 0.09397023296914 0.66769956208595 15.999 55 O 0.54010262428737 0.12156219142169 0.27476367691262 15.999 56 O 0.62251041419172 0.41767854078193 0.48543293366782 15.999 57 O 0.88510396118068 0.81900669689045 0.40776950941633 15.999 58 O 0.19345705184925 0.85856322051617 0.83401619255049 15.999 59 O 0.32331284292349 0.66120403381816 0.76024381514133 15.999 60 O 0.69345705184925 0.64143677948383 0.83401619255049 15.999 61 O 0.25186787874460 0.88999825803047 0.34200701368978 15.999 62 O 0.45989737571263 0.87843780857831 0.77476367691262 15.999 63 O 0.53944093341886 0.77337276289569 0.03731592185995 15.999 64 O 0.52335253027435 0.40602976703086 0.66769956208595 15.999 65 O 0.61489603881932 0.31900669689045 0.90776950941633 15.999 66 O 0.24813212125540 0.38999825803047 0.84200701368978 15.999 67 O 0.95989737571263 0.62156219142169 0.77476367691262 15.999 68 O 0.03944093341886 0.72662723710431 0.03731592185995 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.710393760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.571157069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.195263400000000 Atomic positions (fractional): *1 Rb 0.85139354122033 0.35853608220387 0.74289934492707 85.468 > 1 *2 Rb 0.70730475610984 0.03459845762292 0.57482325751903 85.468 > 2 3 Rb 0.29269524389016 0.96540154237708 0.07482325751903 85.468 > 3 *4 Rb 0.59402337513630 0.69550010264614 0.59381262104576 85.468 > 4 5 Rb 0.64860645877967 0.85853608220387 0.24289934492707 85.468 > 5 6 Rb 0.35139354122033 0.14146391779613 0.74289934492707 85.468 > 6 7 Rb 0.79269524389016 0.53459845762292 0.07482325751903 85.468 > 7 8 Rb 0.40597662486370 0.30449989735386 0.09381262104576 85.468 > 8 9 Rb 0.20730475610984 0.46540154237708 0.57482325751903 85.468 > 9 10 Rb 0.14860645877967 0.64146391779613 0.24289934492707 85.468 > 10 11 Rb 0.09402337513630 0.80449989735386 0.59381262104576 85.468 > 11 12 Rb 0.90597662486370 0.19550010264614 0.09381262104576 85.468 > 12 *13 Y 0.51237847280225 0.50778215101911 0.33039763670142 88.906 > 13 *14 Y 0.14219164923310 0.61311256578102 0.89796113417226 88.906 > 14 15 Y 0.48762152719775 0.49221784898089 0.83039763670142 88.906 > 15 16 Y 0.98762152719775 0.00778215101911 0.83039763670142 88.906 > 16 17 Y 0.85780835076690 0.38688743421898 0.39796113417226 88.906 > 17 18 Y 0.35780835076690 0.11311256578102 0.39796113417226 88.906 > 18 19 Y 0.64219164923310 0.88688743421898 0.89796113417226 88.906 > 19 20 Y 0.01237847280225 0.99221784898089 0.33039763670142 88.906 > 20 *21 B 0.63499321762260 0.17530942893280 0.90673732729026 10.811 > 21 22 B 0.86500678237740 0.67530942893280 0.40673732729026 10.811 > 22 *23 B 0.67117302796764 0.19682364943114 0.28899245699583 10.811 > 23 24 B 0.36500678237740 0.82469057106720 0.40673732729026 10.811 > 24 25 B 0.82882697203236 0.69682364943114 0.78899245699583 10.811 > 25 26 B 0.17117302796764 0.30317635056886 0.28899245699583 10.811 > 26 *27 B 0.53610685950337 0.34798733497846 0.56420710820683 10.811 > 27 28 B 0.96389314049663 0.84798733497846 0.06420710820683 10.811 > 28 29 B 0.46389314049663 0.65201266502154 0.06420710820683 10.811 > 29 30 B 0.32882697203236 0.80317635056886 0.78899245699583 10.811 > 30 31 B 0.03610685950337 0.15201266502154 0.56420710820683 10.811 > 31 32 B 0.13499321762260 0.32469057106720 0.90673732729026 10.811 > 32 *33 O 0.97664746972565 0.90602976703086 0.16769956208595 15.999 > 33 *34 O 0.04010262428737 0.37843780857831 0.27476367691262 15.999 > 34 *35 O 0.87748958580828 0.91767854078193 0.98543293366782 15.999 > 35 36 O 0.37748958580828 0.58232145921807 0.98543293366782 15.999 > 36 *37 O 0.80654294815075 0.14143677948383 0.33401619255049 15.999 > 37 *38 O 0.75186787874460 0.61000174196953 0.34200701368978 15.999 > 38 *39 O 0.46055906658114 0.22662723710431 0.53731592185995 15.999 > 39 *40 O 0.11489603881932 0.18099330310955 0.90776950941633 15.999 > 40 41 O 0.12251041419172 0.08232145921807 0.48543293366782 15.999 > 41 42 O 0.30654294815075 0.35856322051617 0.33401619255049 15.999 > 42 43 O 0.47664746972565 0.59397023296914 0.16769956208595 15.999 > 43 *44 O 0.45712312610044 0.91304223554306 0.46715048781718 15.999 > 44 *45 O 0.17668715707651 0.16120403381816 0.26024381514133 15.999 > 45 46 O 0.38510396118068 0.68099330310955 0.40776950941633 15.999 > 46 47 O 0.96055906658114 0.27337276289569 0.53731592185995 15.999 > 47 48 O 0.95712312610044 0.58695776445694 0.46715048781718 15.999 > 48 49 O 0.82331284292349 0.83879596618184 0.76024381514133 15.999 > 49 50 O 0.04287687389956 0.41304223554306 0.96715048781718 15.999 > 50 51 O 0.67668715707651 0.33879596618184 0.26024381514133 15.999 > 51 52 O 0.74813212125540 0.11000174196953 0.84200701368978 15.999 > 52 53 O 0.54287687389956 0.08695776445694 0.96715048781718 15.999 > 53 54 O 0.02335253027435 0.09397023296914 0.66769956208595 15.999 > 54 55 O 0.54010262428737 0.12156219142169 0.27476367691262 15.999 > 55 56 O 0.62251041419172 0.41767854078193 0.48543293366782 15.999 > 56 57 O 0.88510396118068 0.81900669689045 0.40776950941633 15.999 > 57 58 O 0.19345705184925 0.85856322051617 0.83401619255049 15.999 > 58 59 O 0.32331284292349 0.66120403381816 0.76024381514133 15.999 > 59 60 O 0.69345705184925 0.64143677948383 0.83401619255049 15.999 > 60 61 O 0.25186787874460 0.88999825803047 0.34200701368978 15.999 > 61 62 O 0.45989737571263 0.87843780857831 0.77476367691262 15.999 > 62 63 O 0.53944093341886 0.77337276289569 0.03731592185995 15.999 > 63 64 O 0.52335253027435 0.40602976703086 0.66769956208595 15.999 > 64 65 O 0.61489603881932 0.31900669689045 0.90776950941633 15.999 > 65 66 O 0.24813212125540 0.38999825803047 0.84200701368978 15.999 > 66 67 O 0.95989737571263 0.62156219142169 0.77476367691262 15.999 > 67 68 O 0.03944093341886 0.72662723710431 0.03731592185995 15.999 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.420787520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.571157069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.195263400000000 Atomic positions (fractional): *1 Rb 0.42569677061016 0.35853608220387 0.74289934492707 85.468 > 1 2 Rb 0.92569677061016 0.35853608220387 0.74289934492707 85.468 > 1 *3 Rb 0.35365237805492 0.03459845762292 0.57482325751903 85.468 > 2 4 Rb 0.85365237805492 0.03459845762292 0.57482325751903 85.468 > 2 5 Rb 0.14634762194508 0.96540154237708 0.07482325751903 85.468 > 3 6 Rb 0.64634762194508 0.96540154237708 0.07482325751903 85.468 > 3 *7 Rb 0.29701168756815 0.69550010264614 0.59381262104576 85.468 > 4 8 Rb 0.79701168756815 0.69550010264614 0.59381262104576 85.468 > 4 9 Rb 0.32430322938984 0.85853608220387 0.24289934492707 85.468 > 5 10 Rb 0.82430322938984 0.85853608220387 0.24289934492707 85.468 > 5 11 Rb 0.17569677061017 0.14146391779613 0.74289934492707 85.468 > 6 12 Rb 0.67569677061016 0.14146391779613 0.74289934492707 85.468 > 6 13 Rb 0.39634762194508 0.53459845762292 0.07482325751903 85.468 > 7 14 Rb 0.89634762194508 0.53459845762292 0.07482325751903 85.468 > 7 15 Rb 0.20298831243185 0.30449989735386 0.09381262104576 85.468 > 8 16 Rb 0.70298831243185 0.30449989735386 0.09381262104576 85.468 > 8 17 Rb 0.10365237805492 0.46540154237708 0.57482325751903 85.468 > 9 18 Rb 0.60365237805492 0.46540154237708 0.57482325751903 85.468 > 9 19 Rb 0.07430322938983 0.64146391779613 0.24289934492707 85.468 > 10 20 Rb 0.57430322938984 0.64146391779613 0.24289934492707 85.468 > 10 21 Rb 0.04701168756815 0.80449989735386 0.59381262104576 85.468 > 11 22 Rb 0.54701168756815 0.80449989735386 0.59381262104576 85.468 > 11 23 Rb 0.45298831243185 0.19550010264614 0.09381262104576 85.468 > 12 24 Rb 0.95298831243185 0.19550010264614 0.09381262104576 85.468 > 12 *25 Y 0.25618923640113 0.50778215101911 0.33039763670142 88.906 > 13 26 Y 0.75618923640113 0.50778215101911 0.33039763670142 88.906 > 13 *27 Y 0.07109582461655 0.61311256578102 0.89796113417226 88.906 > 14 28 Y 0.57109582461655 0.61311256578102 0.89796113417226 88.906 > 14 29 Y 0.24381076359887 0.49221784898089 0.83039763670142 88.906 > 15 30 Y 0.74381076359887 0.49221784898089 0.83039763670142 88.906 > 15 31 Y 0.49381076359887 0.00778215101911 0.83039763670142 88.906 > 16 32 Y 0.99381076359887 0.00778215101911 0.83039763670142 88.906 > 16 33 Y 0.42890417538345 0.38688743421898 0.39796113417226 88.906 > 17 34 Y 0.92890417538345 0.38688743421898 0.39796113417226 88.906 > 17 35 Y 0.17890417538345 0.11311256578102 0.39796113417226 88.906 > 18 36 Y 0.67890417538345 0.11311256578102 0.39796113417226 88.906 > 18 37 Y 0.32109582461655 0.88688743421898 0.89796113417226 88.906 > 19 38 Y 0.82109582461655 0.88688743421898 0.89796113417226 88.906 > 19 39 Y 0.00618923640113 0.99221784898089 0.33039763670142 88.906 > 20 40 Y 0.50618923640113 0.99221784898089 0.33039763670142 88.906 > 20 *41 B 0.31749660881130 0.17530942893280 0.90673732729026 10.811 > 21 42 B 0.81749660881130 0.17530942893280 0.90673732729026 10.811 > 21 43 B 0.43250339118870 0.67530942893280 0.40673732729026 10.811 > 22 44 B 0.93250339118870 0.67530942893280 0.40673732729026 10.811 > 22 *45 B 0.33558651398382 0.19682364943114 0.28899245699583 10.811 > 23 46 B 0.83558651398382 0.19682364943114 0.28899245699583 10.811 > 23 47 B 0.18250339118870 0.82469057106720 0.40673732729026 10.811 > 24 48 B 0.68250339118870 0.82469057106720 0.40673732729026 10.811 > 24 49 B 0.41441348601618 0.69682364943114 0.78899245699583 10.811 > 25 50 B 0.91441348601618 0.69682364943114 0.78899245699583 10.811 > 25 51 B 0.08558651398382 0.30317635056886 0.28899245699583 10.811 > 26 52 B 0.58558651398382 0.30317635056886 0.28899245699583 10.811 > 26 *53 B 0.26805342975168 0.34798733497846 0.56420710820683 10.811 > 27 54 B 0.76805342975168 0.34798733497846 0.56420710820683 10.811 > 27 55 B 0.48194657024832 0.84798733497846 0.06420710820683 10.811 > 28 56 B 0.98194657024832 0.84798733497846 0.06420710820683 10.811 > 28 57 B 0.23194657024832 0.65201266502154 0.06420710820683 10.811 > 29 58 B 0.73194657024832 0.65201266502154 0.06420710820683 10.811 > 29 59 B 0.16441348601618 0.80317635056886 0.78899245699583 10.811 > 30 60 B 0.66441348601618 0.80317635056886 0.78899245699583 10.811 > 30 61 B 0.01805342975168 0.15201266502154 0.56420710820683 10.811 > 31 62 B 0.51805342975168 0.15201266502154 0.56420710820683 10.811 > 31 63 B 0.06749660881130 0.32469057106720 0.90673732729026 10.811 > 32 64 B 0.56749660881130 0.32469057106720 0.90673732729026 10.811 > 32 *65 O 0.48832373486282 0.90602976703086 0.16769956208595 15.999 > 33 66 O 0.98832373486282 0.90602976703086 0.16769956208595 15.999 > 33 *67 O 0.02005131214368 0.37843780857831 0.27476367691262 15.999 > 34 68 O 0.52005131214368 0.37843780857831 0.27476367691262 15.999 > 34 *69 O 0.43874479290414 0.91767854078193 0.98543293366782 15.999 > 35 70 O 0.93874479290414 0.91767854078193 0.98543293366782 15.999 > 35 71 O 0.18874479290414 0.58232145921807 0.98543293366782 15.999 > 36 72 O 0.68874479290414 0.58232145921807 0.98543293366782 15.999 > 36 *73 O 0.40327147407538 0.14143677948383 0.33401619255049 15.999 > 37 74 O 0.90327147407538 0.14143677948383 0.33401619255049 15.999 > 37 *75 O 0.37593393937230 0.61000174196953 0.34200701368978 15.999 > 38 76 O 0.87593393937230 0.61000174196953 0.34200701368978 15.999 > 38 *77 O 0.23027953329057 0.22662723710431 0.53731592185995 15.999 > 39 78 O 0.73027953329057 0.22662723710431 0.53731592185995 15.999 > 39 *79 O 0.05744801940966 0.18099330310955 0.90776950941633 15.999 > 40 80 O 0.55744801940966 0.18099330310955 0.90776950941633 15.999 > 40 81 O 0.06125520709586 0.08232145921807 0.48543293366782 15.999 > 41 82 O 0.56125520709586 0.08232145921807 0.48543293366782 15.999 > 41 83 O 0.15327147407538 0.35856322051617 0.33401619255049 15.999 > 42 84 O 0.65327147407538 0.35856322051617 0.33401619255049 15.999 > 42 85 O 0.23832373486282 0.59397023296914 0.16769956208595 15.999 > 43 86 O 0.73832373486282 0.59397023296914 0.16769956208595 15.999 > 43 *87 O 0.22856156305022 0.91304223554306 0.46715048781718 15.999 > 44 88 O 0.72856156305022 0.91304223554306 0.46715048781718 15.999 > 44 *89 O 0.08834357853826 0.16120403381816 0.26024381514133 15.999 > 45 90 O 0.58834357853826 0.16120403381816 0.26024381514133 15.999 > 45 91 O 0.19255198059034 0.68099330310955 0.40776950941633 15.999 > 46 92 O 0.69255198059034 0.68099330310955 0.40776950941633 15.999 > 46 93 O 0.48027953329057 0.27337276289569 0.53731592185995 15.999 > 47 94 O 0.98027953329057 0.27337276289569 0.53731592185995 15.999 > 47 95 O 0.47856156305022 0.58695776445694 0.46715048781718 15.999 > 48 96 O 0.97856156305022 0.58695776445694 0.46715048781718 15.999 > 48 97 O 0.41165642146174 0.83879596618184 0.76024381514133 15.999 > 49 98 O 0.91165642146174 0.83879596618184 0.76024381514133 15.999 > 49 99 O 0.02143843694978 0.41304223554306 0.96715048781718 15.999 > 50 100 O 0.52143843694978 0.41304223554306 0.96715048781718 15.999 > 50 101 O 0.33834357853826 0.33879596618184 0.26024381514133 15.999 > 51 102 O 0.83834357853826 0.33879596618184 0.26024381514133 15.999 > 51 103 O 0.37406606062770 0.11000174196953 0.84200701368978 15.999 > 52 104 O 0.87406606062770 0.11000174196953 0.84200701368978 15.999 > 52 105 O 0.27143843694978 0.08695776445694 0.96715048781718 15.999 > 53 106 O 0.77143843694978 0.08695776445694 0.96715048781718 15.999 > 53 107 O 0.01167626513718 0.09397023296914 0.66769956208595 15.999 > 54 108 O 0.51167626513718 0.09397023296914 0.66769956208595 15.999 > 54 109 O 0.27005131214368 0.12156219142169 0.27476367691262 15.999 > 55 110 O 0.77005131214368 0.12156219142169 0.27476367691262 15.999 > 55 111 O 0.31125520709586 0.41767854078193 0.48543293366782 15.999 > 56 112 O 0.81125520709586 0.41767854078193 0.48543293366782 15.999 > 56 113 O 0.44255198059034 0.81900669689045 0.40776950941633 15.999 > 57 114 O 0.94255198059034 0.81900669689045 0.40776950941633 15.999 > 57 115 O 0.09672852592462 0.85856322051617 0.83401619255049 15.999 > 58 116 O 0.59672852592462 0.85856322051617 0.83401619255049 15.999 > 58 117 O 0.16165642146174 0.66120403381816 0.76024381514133 15.999 > 59 118 O 0.66165642146174 0.66120403381816 0.76024381514133 15.999 > 59 119 O 0.34672852592462 0.64143677948383 0.83401619255049 15.999 > 60 120 O 0.84672852592462 0.64143677948383 0.83401619255049 15.999 > 60 121 O 0.12593393937230 0.88999825803047 0.34200701368978 15.999 > 61 122 O 0.62593393937230 0.88999825803047 0.34200701368978 15.999 > 61 123 O 0.22994868785632 0.87843780857831 0.77476367691262 15.999 > 62 124 O 0.72994868785632 0.87843780857831 0.77476367691262 15.999 > 62 125 O 0.26972046670943 0.77337276289569 0.03731592185995 15.999 > 63 126 O 0.76972046670943 0.77337276289569 0.03731592185995 15.999 > 63 127 O 0.26167626513718 0.40602976703086 0.66769956208595 15.999 > 64 128 O 0.76167626513718 0.40602976703086 0.66769956208595 15.999 > 64 129 O 0.30744801940966 0.31900669689045 0.90776950941633 15.999 > 65 130 O 0.80744801940966 0.31900669689045 0.90776950941633 15.999 > 65 131 O 0.12406606062770 0.38999825803047 0.84200701368978 15.999 > 66 132 O 0.62406606062770 0.38999825803047 0.84200701368978 15.999 > 66 133 O 0.47994868785632 0.62156219142169 0.77476367691262 15.999 > 67 134 O 0.97994868785632 0.62156219142169 0.77476367691262 15.999 > 67 135 O 0.01972046670943 0.72662723710431 0.03731592185995 15.999 > 68 136 O 0.51972046670943 0.72662723710431 0.03731592185995 15.999 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0275752 0.0000000 0.0000000 0.0000000 3.1314266 0.0000000 0.0000000 0.0000000 2.9265440 -------------------------- Born effective charges -------------------------- 1 Rb 1.1537534 0.0250841 -0.0130162 0.0254535 1.3186376 0.0485699 -0.0292186 0.0805544 1.2082613 2 Rb 1.3690321 0.0280391 0.1142778 0.0101257 1.1923147 -0.0429115 0.1374308 -0.0380034 1.3240620 3 Rb 1.3690321 0.0280391 -0.1142778 0.0101257 1.1923147 0.0429115 -0.1374308 0.0380034 1.3240620 4 Rb 1.0846156 -0.0644577 0.0188370 -0.0684526 1.2242947 0.0190852 0.0274759 0.0294658 1.4602178 5 Rb 1.1537534 -0.0250841 0.0130162 -0.0254535 1.3186376 0.0485699 0.0292186 0.0805544 1.2082613 6 Rb 1.1537534 -0.0250841 -0.0130162 -0.0254535 1.3186376 -0.0485699 -0.0292186 -0.0805544 1.2082613 7 Rb 1.3690321 -0.0280391 -0.1142778 -0.0101257 1.1923147 -0.0429115 -0.1374308 -0.0380034 1.3240620 8 Rb 1.0846156 -0.0644577 -0.0188370 -0.0684526 1.2242947 -0.0190852 -0.0274759 -0.0294658 1.4602178 9 Rb 1.3690321 -0.0280391 0.1142778 -0.0101257 1.1923147 0.0429115 0.1374308 0.0380034 1.3240620 10 Rb 1.1537534 0.0250841 0.0130162 0.0254535 1.3186376 -0.0485699 0.0292186 -0.0805544 1.2082613 11 Rb 1.0846156 0.0644577 0.0188370 0.0684526 1.2242947 -0.0190852 0.0274759 -0.0294658 1.4602178 12 Rb 1.0846156 0.0644577 -0.0188370 0.0684526 1.2242947 0.0190852 -0.0274759 0.0294658 1.4602178 13 Y 4.0003965 -0.0183817 -0.0302720 -0.3106057 4.0429514 -0.0893091 0.3791315 -0.3156604 3.7550923 14 Y 3.7631310 -0.2410746 0.1760816 -0.1908658 3.6808877 -0.0589014 0.0087764 -0.0302467 3.1347346 15 Y 4.0003965 -0.0183817 0.0302720 -0.3106057 4.0429514 0.0893091 -0.3791315 0.3156604 3.7550923 16 Y 4.0003965 0.0183817 0.0302720 0.3106057 4.0429514 -0.0893091 -0.3791315 -0.3156604 3.7550923 17 Y 3.7631310 -0.2410746 -0.1760816 -0.1908658 3.6808877 0.0589014 -0.0087764 0.0302467 3.1347346 18 Y 3.7631310 0.2410746 -0.1760816 0.1908658 3.6808877 -0.0589014 -0.0087764 -0.0302467 3.1347346 19 Y 3.7631310 0.2410746 0.1760816 0.1908658 3.6808877 0.0589014 0.0087764 0.0302467 3.1347346 20 Y 4.0003965 0.0183817 -0.0302720 0.3106057 4.0429514 0.0893091 0.3791315 0.3156604 3.7550923 21 B 1.6584287 -0.5103091 -1.0126173 -0.2213238 3.2322231 -0.1095887 -0.8464429 -0.2202958 1.0680355 22 B 1.6584287 0.5103091 1.0126173 0.2213238 3.2322231 -0.1095887 0.8464429 -0.2202958 1.0680355 23 B 2.9574687 0.2757498 0.7100175 0.1988137 2.5714387 -0.5042725 0.3385782 -0.3638063 0.6141451 24 B 1.6584287 -0.5103091 1.0126173 -0.2213238 3.2322231 0.1095887 0.8464429 0.2202958 1.0680355 25 B 2.9574687 -0.2757498 -0.7100175 -0.1988137 2.5714387 -0.5042725 -0.3385782 -0.3638063 0.6141451 26 B 2.9574687 -0.2757498 0.7100175 -0.1988137 2.5714387 0.5042725 0.3385782 0.3638063 0.6141451 27 B 1.2954069 1.0765137 -0.6214665 1.0130934 2.2252959 0.5077685 -0.5894175 0.5670077 3.1064619 28 B 1.2954069 -1.0765137 0.6214665 -1.0130934 2.2252959 0.5077685 0.5894175 0.5670077 3.1064619 29 B 1.2954069 1.0765137 0.6214665 1.0130934 2.2252959 -0.5077685 0.5894175 -0.5670077 3.1064619 30 B 2.9574687 0.2757498 -0.7100175 0.1988137 2.5714387 0.5042725 -0.3385782 0.3638063 0.6141451 31 B 1.2954069 -1.0765137 -0.6214665 -1.0130934 2.2252959 -0.5077685 -0.5894175 -0.5670077 3.1064619 32 B 1.6584287 0.5103091 -1.0126173 0.2213238 3.2322231 0.1095887 -0.8464429 0.2202958 1.0680355 33 O -1.2116259 0.0494634 -0.2511966 0.0386732 -1.6243551 -0.7961792 -0.2557433 -0.8891760 -3.3317251 34 O -2.6811155 0.5183184 0.3930858 0.5173117 -1.6556085 -0.0949713 0.2382827 0.0188573 -1.2955852 35 O -2.0155579 0.2255995 -0.6600921 0.1289555 -1.6036308 0.4819838 -0.5566234 0.4586434 -2.4410459 36 O -2.0155579 -0.2255995 -0.6600921 -0.1289555 -1.6036308 -0.4819838 -0.5566234 -0.4586434 -2.4410459 37 O -2.5978802 0.7038994 -0.4038239 0.7271913 -2.1413048 0.0582792 -0.2538082 -0.0290427 -1.1781596 38 O -2.3694336 -0.4840303 -0.6052057 -0.4556274 -2.0957269 -0.1453072 -0.6211934 -0.0180177 -1.3093928 39 O -1.5337614 -0.6783157 -0.3328607 -0.6961790 -2.2192136 -0.7099397 -0.3071933 -0.6295251 -1.9459232 40 O -1.4939566 -0.6716855 -0.0635358 -0.6591487 -3.2059308 -0.3850656 -0.0133874 -0.2935954 -1.3216218 41 O -2.0155579 0.2255995 0.6600921 0.1289555 -1.6036308 -0.4819838 0.5566234 -0.4586434 -2.4410459 42 O -2.5978802 -0.7038994 -0.4038239 -0.7271913 -2.1413048 -0.0582792 -0.2538082 0.0290427 -1.1781596 43 O -1.2116259 -0.0494634 -0.2511966 -0.0386732 -1.6243551 0.7961792 -0.2557433 0.8891760 -3.3317251 44 O -1.5857117 -0.0704168 -0.5300865 -0.1243048 -2.3925314 -0.0797521 -0.5510423 -0.1459220 -1.4084858 45 O -1.7931897 -0.1307557 -0.1714028 -0.2556022 -2.5497419 -0.0270703 -0.1465113 -0.0843802 -1.4390710 46 O -1.4939566 0.6716855 0.0635358 0.6591487 -3.2059308 -0.3850656 0.0133874 -0.2935954 -1.3216218 47 O -1.5337614 0.6783157 -0.3328607 0.6961790 -2.2192136 0.7099397 -0.3071933 0.6295251 -1.9459232 48 O -1.5857117 0.0704168 -0.5300865 0.1243048 -2.3925314 0.0797521 -0.5510423 0.1459220 -1.4084858 49 O -1.7931897 -0.1307557 0.1714028 -0.2556022 -2.5497419 0.0270703 0.1465113 0.0843802 -1.4390710 50 O -1.5857117 0.0704168 0.5300865 0.1243048 -2.3925314 -0.0797521 0.5510423 -0.1459220 -1.4084858 51 O -1.7931897 0.1307557 -0.1714028 0.2556022 -2.5497419 0.0270703 -0.1465113 0.0843802 -1.4390710 52 O -2.3694336 0.4840303 0.6052057 0.4556274 -2.0957269 -0.1453072 0.6211934 -0.0180177 -1.3093928 53 O -1.5857117 -0.0704168 0.5300865 -0.1243048 -2.3925314 0.0797521 0.5510423 0.1459220 -1.4084858 54 O -1.2116259 0.0494634 0.2511966 0.0386732 -1.6243551 0.7961792 0.2557433 0.8891760 -3.3317251 55 O -2.6811155 -0.5183184 0.3930858 -0.5173117 -1.6556085 0.0949713 0.2382827 -0.0188573 -1.2955852 56 O -2.0155579 -0.2255995 0.6600921 -0.1289555 -1.6036308 0.4819838 0.5566234 0.4586434 -2.4410459 57 O -1.4939566 -0.6716855 0.0635358 -0.6591487 -3.2059308 0.3850656 0.0133874 0.2935954 -1.3216218 58 O -2.5978802 0.7038994 0.4038239 0.7271913 -2.1413048 -0.0582792 0.2538082 0.0290427 -1.1781596 59 O -1.7931897 0.1307557 0.1714028 0.2556022 -2.5497419 -0.0270703 0.1465113 -0.0843802 -1.4390710 60 O -2.5978802 -0.7038994 0.4038239 -0.7271913 -2.1413048 0.0582792 0.2538082 -0.0290427 -1.1781596 61 O -2.3694336 0.4840303 -0.6052057 0.4556274 -2.0957269 0.1453072 -0.6211934 0.0180177 -1.3093928 62 O -2.6811155 -0.5183184 -0.3930858 -0.5173117 -1.6556085 -0.0949713 -0.2382827 0.0188573 -1.2955852 63 O -1.5337614 -0.6783157 0.3328607 -0.6961790 -2.2192136 0.7099397 0.3071933 0.6295251 -1.9459232 64 O -1.2116259 -0.0494634 0.2511966 -0.0386732 -1.6243551 -0.7961792 0.2557433 -0.8891760 -3.3317251 65 O -1.4939566 0.6716855 -0.0635358 0.6591487 -3.2059308 0.3850656 -0.0133874 0.2935954 -1.3216218 66 O -2.3694336 -0.4840303 0.6052057 -0.4556274 -2.0957269 0.1453072 0.6211934 0.0180177 -1.3093928 67 O -2.6811155 0.5183184 -0.3930858 0.5173117 -1.6556085 0.0949713 -0.2382827 -0.0188573 -1.2955852 68 O -1.5337614 0.6783157 0.3328607 0.6961790 -2.2192136 -0.7099397 0.3071933 -0.6295251 -1.9459232 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 10557 Number of blocks in projector: 10557 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: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2312 / 2312 (1) 286 eigenvectors found. (1) Complementary block size: 156 (1) Compute compressed projector. (1) Use standard solver. (1) 122 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 65 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 2312 / 2312 (1) 294 eigenvectors found. (1) Complementary block size: 145 (1) Compute compressed projector. (1) Use standard solver. (1) 111 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 2312 / 2312 (1) 290 eigenvectors found. (1) Complementary block size: 154 (1) Compute compressed projector. (1) Use standard solver. (1) 120 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. Tree of FC basis block matrices: - (10557, 10404), data: False |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (2312, 2278), data: False |-- (2312, 120), data: (2312, 154) @ (154, 120) |-- (312, 290), data: True |-- (500, 469), data: False |-- (500, 24), data: (500, 55) @ (55, 24) |-- (250, 226), data: True |-- (250, 219), data: True |-- (500, 466), data: False |-- (500, 28), data: (500, 62) @ (62, 28) |-- (250, 216), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 30), data: (500, 64) @ (64, 30) |-- (250, 220), data: True |-- (250, 216), data: True |-- (500, 467), data: False |-- (500, 19), data: (500, 52) @ (52, 19) |-- (250, 231), data: True |-- (250, 217), data: True |-- (2312, 2278), data: False |-- (2312, 111), data: (2312, 145) @ (145, 111) |-- (312, 294), data: True |-- (500, 467), data: False |-- (500, 22), data: (500, 55) @ (55, 22) |-- (250, 221), data: True |-- (250, 224), data: True |-- (500, 466), data: False |-- (500, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 466), data: False |-- (500, 31), data: (500, 65) @ (65, 31) |-- (250, 219), data: True |-- (250, 216), data: True |-- (2312, 2278), data: False |-- (2312, 122), data: (2312, 156) @ (156, 122) |-- (312, 286), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 20), data: (500, 54) @ (54, 20) |-- (250, 216), data: True |-- (250, 230), data: True |-- (500, 470), data: False |-- (500, 23), data: (500, 53) @ (53, 23) |-- (250, 227), data: True |-- (250, 220), data: True |-- (500, 466), data: False |-- (500, 24), data: (500, 58) @ (58, 24) |-- (250, 226), data: True |-- (250, 216), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 2080 - Time: 6.307 Solver_block: 200 / 2080 - Time: 4.949 Solver_block: 300 / 2080 - Time: 5.415 Solver_block: 400 / 2080 - Time: 5.508 Solver_block: 500 / 2080 - Time: 5.690 Solver_block: 600 / 2080 - Time: 5.307 Solver_block: 700 / 2080 - Time: 5.647 Solver_block: 800 / 2080 - Time: 5.650 Solver_block: 900 / 2080 - Time: 5.490 Solver_block: 1000 / 2080 - Time: 5.668 Solver_block: 1100 / 2080 - Time: 5.717 Solver_block: 1200 / 2080 - Time: 5.651 Solver_block: 1300 / 2080 - Time: 5.589 Solver_block: 1400 / 2080 - Time: 6.090 Solver_block: 1500 / 2080 - Time: 5.831 Solver_block: 1600 / 2080 - Time: 4.854 Solver_block: 1700 / 2080 - Time: 4.014 Solver_block: 1800 / 2080 - Time: 3.886 Solver_block: 1900 / 2080 - Time: 3.979 Solver_block: 2000 / 2080 - Time: 4.161 Solver_block: 2080 / 2080 - Time: 3.371 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 111.715 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) Permutation basis: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 10557 Number of blocks in projector: 10557 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: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2312 / 2312 (1) 286 eigenvectors found. (1) Complementary block size: 156 (1) Compute compressed projector. (1) Use standard solver. (1) 122 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 65 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 2312 / 2312 (1) 294 eigenvectors found. (1) Complementary block size: 145 (1) Compute compressed projector. (1) Use standard solver. (1) 111 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 2312 / 2312 (1) 290 eigenvectors found. (1) Complementary block size: 154 (1) Compute compressed projector. (1) Use standard solver. (1) 120 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. Tree of FC basis block matrices: - (10557, 10404), data: False |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (2312, 2278), data: False |-- (2312, 120), data: (2312, 154) @ (154, 120) |-- (312, 290), data: True |-- (500, 469), data: False |-- (500, 24), data: (500, 55) @ (55, 24) |-- (250, 226), data: True |-- (250, 219), data: True |-- (500, 466), data: False |-- (500, 28), data: (500, 62) @ (62, 28) |-- (250, 216), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 30), data: (500, 64) @ (64, 30) |-- (250, 220), data: True |-- (250, 216), data: True |-- (500, 467), data: False |-- (500, 19), data: (500, 52) @ (52, 19) |-- (250, 231), data: True |-- (250, 217), data: True |-- (2312, 2278), data: False |-- (2312, 111), data: (2312, 145) @ (145, 111) |-- (312, 294), data: True |-- (500, 467), data: False |-- (500, 22), data: (500, 55) @ (55, 22) |-- (250, 221), data: True |-- (250, 224), data: True |-- (500, 466), data: False |-- (500, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 466), data: False |-- (500, 31), data: (500, 65) @ (65, 31) |-- (250, 219), data: True |-- (250, 216), data: True |-- (2312, 2278), data: False |-- (2312, 122), data: (2312, 156) @ (156, 122) |-- (312, 286), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 20), data: (500, 54) @ (54, 20) |-- (250, 216), data: True |-- (250, 230), data: True |-- (500, 470), data: False |-- (500, 23), data: (500, 53) @ (53, 23) |-- (250, 227), data: True |-- (250, 220), data: True |-- (500, 466), data: False |-- (500, 24), data: (500, 58) @ (58, 24) |-- (250, 226), data: True |-- (250, 216), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) 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 12:33:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:33:17]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.710393760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.571157069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.195263400000000 Atomic positions (fractional): 1 Rb 0.85139354122033 0.35853608220387 0.74289934492707 85.468 2 Rb 0.70730475610984 0.03459845762292 0.57482325751903 85.468 3 Rb 0.29269524389016 0.96540154237708 0.07482325751903 85.468 4 Rb 0.59402337513630 0.69550010264614 0.59381262104576 85.468 5 Rb 0.64860645877967 0.85853608220387 0.24289934492707 85.468 6 Rb 0.35139354122033 0.14146391779613 0.74289934492707 85.468 7 Rb 0.79269524389016 0.53459845762292 0.07482325751903 85.468 8 Rb 0.40597662486370 0.30449989735386 0.09381262104576 85.468 9 Rb 0.20730475610984 0.46540154237708 0.57482325751903 85.468 10 Rb 0.14860645877967 0.64146391779613 0.24289934492707 85.468 11 Rb 0.09402337513630 0.80449989735386 0.59381262104576 85.468 12 Rb 0.90597662486370 0.19550010264614 0.09381262104576 85.468 13 Y 0.51237847280225 0.50778215101911 0.33039763670142 88.906 14 Y 0.14219164923310 0.61311256578102 0.89796113417226 88.906 15 Y 0.48762152719775 0.49221784898089 0.83039763670142 88.906 16 Y 0.98762152719775 0.00778215101911 0.83039763670142 88.906 17 Y 0.85780835076690 0.38688743421898 0.39796113417226 88.906 18 Y 0.35780835076690 0.11311256578102 0.39796113417226 88.906 19 Y 0.64219164923310 0.88688743421898 0.89796113417226 88.906 20 Y 0.01237847280225 0.99221784898089 0.33039763670142 88.906 21 B 0.63499321762260 0.17530942893280 0.90673732729026 10.811 22 B 0.86500678237740 0.67530942893280 0.40673732729026 10.811 23 B 0.67117302796764 0.19682364943114 0.28899245699583 10.811 24 B 0.36500678237740 0.82469057106720 0.40673732729026 10.811 25 B 0.82882697203236 0.69682364943114 0.78899245699583 10.811 26 B 0.17117302796764 0.30317635056886 0.28899245699583 10.811 27 B 0.53610685950337 0.34798733497846 0.56420710820683 10.811 28 B 0.96389314049663 0.84798733497846 0.06420710820683 10.811 29 B 0.46389314049663 0.65201266502154 0.06420710820683 10.811 30 B 0.32882697203236 0.80317635056886 0.78899245699583 10.811 31 B 0.03610685950337 0.15201266502154 0.56420710820683 10.811 32 B 0.13499321762260 0.32469057106720 0.90673732729026 10.811 33 O 0.97664746972565 0.90602976703086 0.16769956208595 15.999 34 O 0.04010262428737 0.37843780857831 0.27476367691262 15.999 35 O 0.87748958580828 0.91767854078193 0.98543293366782 15.999 36 O 0.37748958580828 0.58232145921807 0.98543293366782 15.999 37 O 0.80654294815075 0.14143677948383 0.33401619255049 15.999 38 O 0.75186787874460 0.61000174196953 0.34200701368978 15.999 39 O 0.46055906658114 0.22662723710431 0.53731592185995 15.999 40 O 0.11489603881932 0.18099330310955 0.90776950941633 15.999 41 O 0.12251041419172 0.08232145921807 0.48543293366782 15.999 42 O 0.30654294815075 0.35856322051617 0.33401619255049 15.999 43 O 0.47664746972565 0.59397023296914 0.16769956208595 15.999 44 O 0.45712312610044 0.91304223554306 0.46715048781718 15.999 45 O 0.17668715707651 0.16120403381816 0.26024381514133 15.999 46 O 0.38510396118068 0.68099330310955 0.40776950941633 15.999 47 O 0.96055906658114 0.27337276289569 0.53731592185995 15.999 48 O 0.95712312610044 0.58695776445694 0.46715048781718 15.999 49 O 0.82331284292349 0.83879596618184 0.76024381514133 15.999 50 O 0.04287687389956 0.41304223554306 0.96715048781718 15.999 51 O 0.67668715707651 0.33879596618184 0.26024381514133 15.999 52 O 0.74813212125540 0.11000174196953 0.84200701368978 15.999 53 O 0.54287687389956 0.08695776445694 0.96715048781718 15.999 54 O 0.02335253027435 0.09397023296914 0.66769956208595 15.999 55 O 0.54010262428737 0.12156219142169 0.27476367691262 15.999 56 O 0.62251041419172 0.41767854078193 0.48543293366782 15.999 57 O 0.88510396118068 0.81900669689045 0.40776950941633 15.999 58 O 0.19345705184925 0.85856322051617 0.83401619255049 15.999 59 O 0.32331284292349 0.66120403381816 0.76024381514133 15.999 60 O 0.69345705184925 0.64143677948383 0.83401619255049 15.999 61 O 0.25186787874460 0.88999825803047 0.34200701368978 15.999 62 O 0.45989737571263 0.87843780857831 0.77476367691262 15.999 63 O 0.53944093341886 0.77337276289569 0.03731592185995 15.999 64 O 0.52335253027435 0.40602976703086 0.66769956208595 15.999 65 O 0.61489603881932 0.31900669689045 0.90776950941633 15.999 66 O 0.24813212125540 0.38999825803047 0.84200701368978 15.999 67 O 0.95989737571263 0.62156219142169 0.77476367691262 15.999 68 O 0.03944093341886 0.72662723710431 0.03731592185995 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.420787520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.571157069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.195263400000000 Atomic positions (fractional): 1 Rb 0.42569677061016 0.35853608220387 0.74289934492707 85.468 > 1 2 Rb 0.92569677061016 0.35853608220387 0.74289934492707 85.468 > 1 3 Rb 0.35365237805492 0.03459845762292 0.57482325751903 85.468 > 3 4 Rb 0.85365237805492 0.03459845762292 0.57482325751903 85.468 > 3 5 Rb 0.14634762194508 0.96540154237708 0.07482325751903 85.468 > 5 6 Rb 0.64634762194508 0.96540154237708 0.07482325751903 85.468 > 5 7 Rb 0.29701168756815 0.69550010264614 0.59381262104576 85.468 > 7 8 Rb 0.79701168756815 0.69550010264614 0.59381262104576 85.468 > 7 9 Rb 0.32430322938984 0.85853608220387 0.24289934492707 85.468 > 9 10 Rb 0.82430322938984 0.85853608220387 0.24289934492707 85.468 > 9 11 Rb 0.17569677061017 0.14146391779613 0.74289934492707 85.468 > 11 12 Rb 0.67569677061016 0.14146391779613 0.74289934492707 85.468 > 11 13 Rb 0.39634762194508 0.53459845762292 0.07482325751903 85.468 > 13 14 Rb 0.89634762194508 0.53459845762292 0.07482325751903 85.468 > 13 15 Rb 0.20298831243185 0.30449989735386 0.09381262104576 85.468 > 15 16 Rb 0.70298831243185 0.30449989735386 0.09381262104576 85.468 > 15 17 Rb 0.10365237805492 0.46540154237708 0.57482325751903 85.468 > 17 18 Rb 0.60365237805492 0.46540154237708 0.57482325751903 85.468 > 17 19 Rb 0.07430322938983 0.64146391779613 0.24289934492707 85.468 > 19 20 Rb 0.57430322938984 0.64146391779613 0.24289934492707 85.468 > 19 21 Rb 0.04701168756815 0.80449989735386 0.59381262104576 85.468 > 21 22 Rb 0.54701168756815 0.80449989735386 0.59381262104576 85.468 > 21 23 Rb 0.45298831243185 0.19550010264614 0.09381262104576 85.468 > 23 24 Rb 0.95298831243185 0.19550010264614 0.09381262104576 85.468 > 23 25 Y 0.25618923640113 0.50778215101911 0.33039763670142 88.906 > 25 26 Y 0.75618923640113 0.50778215101911 0.33039763670142 88.906 > 25 27 Y 0.07109582461655 0.61311256578102 0.89796113417226 88.906 > 27 28 Y 0.57109582461655 0.61311256578102 0.89796113417226 88.906 > 27 29 Y 0.24381076359887 0.49221784898089 0.83039763670142 88.906 > 29 30 Y 0.74381076359887 0.49221784898089 0.83039763670142 88.906 > 29 31 Y 0.49381076359887 0.00778215101911 0.83039763670142 88.906 > 31 32 Y 0.99381076359887 0.00778215101911 0.83039763670142 88.906 > 31 33 Y 0.42890417538345 0.38688743421898 0.39796113417226 88.906 > 33 34 Y 0.92890417538345 0.38688743421898 0.39796113417226 88.906 > 33 35 Y 0.17890417538345 0.11311256578102 0.39796113417226 88.906 > 35 36 Y 0.67890417538345 0.11311256578102 0.39796113417226 88.906 > 35 37 Y 0.32109582461655 0.88688743421898 0.89796113417226 88.906 > 37 38 Y 0.82109582461655 0.88688743421898 0.89796113417226 88.906 > 37 39 Y 0.00618923640113 0.99221784898089 0.33039763670142 88.906 > 39 40 Y 0.50618923640113 0.99221784898089 0.33039763670142 88.906 > 39 41 B 0.31749660881130 0.17530942893280 0.90673732729026 10.811 > 41 42 B 0.81749660881130 0.17530942893280 0.90673732729026 10.811 > 41 43 B 0.43250339118870 0.67530942893280 0.40673732729026 10.811 > 43 44 B 0.93250339118870 0.67530942893280 0.40673732729026 10.811 > 43 45 B 0.33558651398382 0.19682364943114 0.28899245699583 10.811 > 45 46 B 0.83558651398382 0.19682364943114 0.28899245699583 10.811 > 45 47 B 0.18250339118870 0.82469057106720 0.40673732729026 10.811 > 47 48 B 0.68250339118870 0.82469057106720 0.40673732729026 10.811 > 47 49 B 0.41441348601618 0.69682364943114 0.78899245699583 10.811 > 49 50 B 0.91441348601618 0.69682364943114 0.78899245699583 10.811 > 49 51 B 0.08558651398382 0.30317635056886 0.28899245699583 10.811 > 51 52 B 0.58558651398382 0.30317635056886 0.28899245699583 10.811 > 51 53 B 0.26805342975168 0.34798733497846 0.56420710820683 10.811 > 53 54 B 0.76805342975168 0.34798733497846 0.56420710820683 10.811 > 53 55 B 0.48194657024832 0.84798733497846 0.06420710820683 10.811 > 55 56 B 0.98194657024832 0.84798733497846 0.06420710820683 10.811 > 55 57 B 0.23194657024832 0.65201266502154 0.06420710820683 10.811 > 57 58 B 0.73194657024832 0.65201266502154 0.06420710820683 10.811 > 57 59 B 0.16441348601618 0.80317635056886 0.78899245699583 10.811 > 59 60 B 0.66441348601618 0.80317635056886 0.78899245699583 10.811 > 59 61 B 0.01805342975168 0.15201266502154 0.56420710820683 10.811 > 61 62 B 0.51805342975168 0.15201266502154 0.56420710820683 10.811 > 61 63 B 0.06749660881130 0.32469057106720 0.90673732729026 10.811 > 63 64 B 0.56749660881130 0.32469057106720 0.90673732729026 10.811 > 63 65 O 0.48832373486282 0.90602976703086 0.16769956208595 15.999 > 65 66 O 0.98832373486282 0.90602976703086 0.16769956208595 15.999 > 65 67 O 0.02005131214368 0.37843780857831 0.27476367691262 15.999 > 67 68 O 0.52005131214368 0.37843780857831 0.27476367691262 15.999 > 67 69 O 0.43874479290414 0.91767854078193 0.98543293366782 15.999 > 69 70 O 0.93874479290414 0.91767854078193 0.98543293366782 15.999 > 69 71 O 0.18874479290414 0.58232145921807 0.98543293366782 15.999 > 71 72 O 0.68874479290414 0.58232145921807 0.98543293366782 15.999 > 71 73 O 0.40327147407538 0.14143677948383 0.33401619255049 15.999 > 73 74 O 0.90327147407538 0.14143677948383 0.33401619255049 15.999 > 73 75 O 0.37593393937230 0.61000174196953 0.34200701368978 15.999 > 75 76 O 0.87593393937230 0.61000174196953 0.34200701368978 15.999 > 75 77 O 0.23027953329057 0.22662723710431 0.53731592185995 15.999 > 77 78 O 0.73027953329057 0.22662723710431 0.53731592185995 15.999 > 77 79 O 0.05744801940966 0.18099330310955 0.90776950941633 15.999 > 79 80 O 0.55744801940966 0.18099330310955 0.90776950941633 15.999 > 79 81 O 0.06125520709586 0.08232145921807 0.48543293366782 15.999 > 81 82 O 0.56125520709586 0.08232145921807 0.48543293366782 15.999 > 81 83 O 0.15327147407538 0.35856322051617 0.33401619255049 15.999 > 83 84 O 0.65327147407538 0.35856322051617 0.33401619255049 15.999 > 83 85 O 0.23832373486282 0.59397023296914 0.16769956208595 15.999 > 85 86 O 0.73832373486282 0.59397023296914 0.16769956208595 15.999 > 85 87 O 0.22856156305022 0.91304223554306 0.46715048781718 15.999 > 87 88 O 0.72856156305022 0.91304223554306 0.46715048781718 15.999 > 87 89 O 0.08834357853826 0.16120403381816 0.26024381514133 15.999 > 89 90 O 0.58834357853826 0.16120403381816 0.26024381514133 15.999 > 89 91 O 0.19255198059034 0.68099330310955 0.40776950941633 15.999 > 91 92 O 0.69255198059034 0.68099330310955 0.40776950941633 15.999 > 91 93 O 0.48027953329057 0.27337276289569 0.53731592185995 15.999 > 93 94 O 0.98027953329057 0.27337276289569 0.53731592185995 15.999 > 93 95 O 0.47856156305022 0.58695776445694 0.46715048781718 15.999 > 95 96 O 0.97856156305022 0.58695776445694 0.46715048781718 15.999 > 95 97 O 0.41165642146174 0.83879596618184 0.76024381514133 15.999 > 97 98 O 0.91165642146174 0.83879596618184 0.76024381514133 15.999 > 97 99 O 0.02143843694978 0.41304223554306 0.96715048781718 15.999 > 99 100 O 0.52143843694978 0.41304223554306 0.96715048781718 15.999 > 99 101 O 0.33834357853826 0.33879596618184 0.26024381514133 15.999 > 101 102 O 0.83834357853826 0.33879596618184 0.26024381514133 15.999 > 101 103 O 0.37406606062770 0.11000174196953 0.84200701368978 15.999 > 103 104 O 0.87406606062770 0.11000174196953 0.84200701368978 15.999 > 103 105 O 0.27143843694978 0.08695776445694 0.96715048781718 15.999 > 105 106 O 0.77143843694978 0.08695776445694 0.96715048781718 15.999 > 105 107 O 0.01167626513718 0.09397023296914 0.66769956208595 15.999 > 107 108 O 0.51167626513718 0.09397023296914 0.66769956208595 15.999 > 107 109 O 0.27005131214368 0.12156219142169 0.27476367691262 15.999 > 109 110 O 0.77005131214368 0.12156219142169 0.27476367691262 15.999 > 109 111 O 0.31125520709586 0.41767854078193 0.48543293366782 15.999 > 111 112 O 0.81125520709586 0.41767854078193 0.48543293366782 15.999 > 111 113 O 0.44255198059034 0.81900669689045 0.40776950941633 15.999 > 113 114 O 0.94255198059034 0.81900669689045 0.40776950941633 15.999 > 113 115 O 0.09672852592462 0.85856322051617 0.83401619255049 15.999 > 115 116 O 0.59672852592462 0.85856322051617 0.83401619255049 15.999 > 115 117 O 0.16165642146174 0.66120403381816 0.76024381514133 15.999 > 117 118 O 0.66165642146174 0.66120403381816 0.76024381514133 15.999 > 117 119 O 0.34672852592462 0.64143677948383 0.83401619255049 15.999 > 119 120 O 0.84672852592462 0.64143677948383 0.83401619255049 15.999 > 119 121 O 0.12593393937230 0.88999825803047 0.34200701368978 15.999 > 121 122 O 0.62593393937230 0.88999825803047 0.34200701368978 15.999 > 121 123 O 0.22994868785632 0.87843780857831 0.77476367691262 15.999 > 123 124 O 0.72994868785632 0.87843780857831 0.77476367691262 15.999 > 123 125 O 0.26972046670943 0.77337276289569 0.03731592185995 15.999 > 125 126 O 0.76972046670943 0.77337276289569 0.03731592185995 15.999 > 125 127 O 0.26167626513718 0.40602976703086 0.66769956208595 15.999 > 127 128 O 0.76167626513718 0.40602976703086 0.66769956208595 15.999 > 127 129 O 0.30744801940966 0.31900669689045 0.90776950941633 15.999 > 129 130 O 0.80744801940966 0.31900669689045 0.90776950941633 15.999 > 129 131 O 0.12406606062770 0.38999825803047 0.84200701368978 15.999 > 131 132 O 0.62406606062770 0.38999825803047 0.84200701368978 15.999 > 131 133 O 0.47994868785632 0.62156219142169 0.77476367691262 15.999 > 133 134 O 0.97994868785632 0.62156219142169 0.77476367691262 15.999 > 133 135 O 0.01972046670943 0.72662723710431 0.03731592185995 15.999 > 135 136 O 0.51972046670943 0.72662723710431 0.03731592185995 15.999 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0275752 0.0000000 0.0000000 0.0000000 3.1314266 0.0000000 0.0000000 0.0000000 2.9265440 -------------------------- Born effective charges -------------------------- 1 Rb 1.1537534 0.0250841 -0.0130162 0.0254535 1.3186376 0.0485699 -0.0292186 0.0805544 1.2082613 2 Rb 1.3690321 0.0280391 0.1142778 0.0101257 1.1923147 -0.0429115 0.1374308 -0.0380034 1.3240620 3 Rb 1.3690321 0.0280391 -0.1142778 0.0101257 1.1923147 0.0429115 -0.1374308 0.0380034 1.3240620 4 Rb 1.0846156 -0.0644577 0.0188370 -0.0684526 1.2242947 0.0190852 0.0274759 0.0294658 1.4602178 5 Rb 1.1537534 -0.0250841 0.0130162 -0.0254535 1.3186376 0.0485699 0.0292186 0.0805544 1.2082613 6 Rb 1.1537534 -0.0250841 -0.0130162 -0.0254535 1.3186376 -0.0485699 -0.0292186 -0.0805544 1.2082613 7 Rb 1.3690321 -0.0280391 -0.1142778 -0.0101257 1.1923147 -0.0429115 -0.1374308 -0.0380034 1.3240620 8 Rb 1.0846156 -0.0644577 -0.0188370 -0.0684526 1.2242947 -0.0190852 -0.0274759 -0.0294658 1.4602178 9 Rb 1.3690321 -0.0280391 0.1142778 -0.0101257 1.1923147 0.0429115 0.1374308 0.0380034 1.3240620 10 Rb 1.1537534 0.0250841 0.0130162 0.0254535 1.3186376 -0.0485699 0.0292186 -0.0805544 1.2082613 11 Rb 1.0846156 0.0644577 0.0188370 0.0684526 1.2242947 -0.0190852 0.0274759 -0.0294658 1.4602178 12 Rb 1.0846156 0.0644577 -0.0188370 0.0684526 1.2242947 0.0190852 -0.0274759 0.0294658 1.4602178 13 Y 4.0003965 -0.0183817 -0.0302720 -0.3106057 4.0429514 -0.0893091 0.3791315 -0.3156604 3.7550923 14 Y 3.7631310 -0.2410746 0.1760816 -0.1908658 3.6808877 -0.0589014 0.0087764 -0.0302467 3.1347346 15 Y 4.0003965 -0.0183817 0.0302720 -0.3106057 4.0429514 0.0893091 -0.3791315 0.3156604 3.7550923 16 Y 4.0003965 0.0183817 0.0302720 0.3106057 4.0429514 -0.0893091 -0.3791315 -0.3156604 3.7550923 17 Y 3.7631310 -0.2410746 -0.1760816 -0.1908658 3.6808877 0.0589014 -0.0087764 0.0302467 3.1347346 18 Y 3.7631310 0.2410746 -0.1760816 0.1908658 3.6808877 -0.0589014 -0.0087764 -0.0302467 3.1347346 19 Y 3.7631310 0.2410746 0.1760816 0.1908658 3.6808877 0.0589014 0.0087764 0.0302467 3.1347346 20 Y 4.0003965 0.0183817 -0.0302720 0.3106057 4.0429514 0.0893091 0.3791315 0.3156604 3.7550923 21 B 1.6584287 -0.5103091 -1.0126173 -0.2213238 3.2322231 -0.1095887 -0.8464429 -0.2202958 1.0680355 22 B 1.6584287 0.5103091 1.0126173 0.2213238 3.2322231 -0.1095887 0.8464429 -0.2202958 1.0680355 23 B 2.9574687 0.2757498 0.7100175 0.1988137 2.5714387 -0.5042725 0.3385782 -0.3638063 0.6141451 24 B 1.6584287 -0.5103091 1.0126173 -0.2213238 3.2322231 0.1095887 0.8464429 0.2202958 1.0680355 25 B 2.9574687 -0.2757498 -0.7100175 -0.1988137 2.5714387 -0.5042725 -0.3385782 -0.3638063 0.6141451 26 B 2.9574687 -0.2757498 0.7100175 -0.1988137 2.5714387 0.5042725 0.3385782 0.3638063 0.6141451 27 B 1.2954069 1.0765137 -0.6214665 1.0130934 2.2252959 0.5077685 -0.5894175 0.5670077 3.1064619 28 B 1.2954069 -1.0765137 0.6214665 -1.0130934 2.2252959 0.5077685 0.5894175 0.5670077 3.1064619 29 B 1.2954069 1.0765137 0.6214665 1.0130934 2.2252959 -0.5077685 0.5894175 -0.5670077 3.1064619 30 B 2.9574687 0.2757498 -0.7100175 0.1988137 2.5714387 0.5042725 -0.3385782 0.3638063 0.6141451 31 B 1.2954069 -1.0765137 -0.6214665 -1.0130934 2.2252959 -0.5077685 -0.5894175 -0.5670077 3.1064619 32 B 1.6584287 0.5103091 -1.0126173 0.2213238 3.2322231 0.1095887 -0.8464429 0.2202958 1.0680355 33 O -1.2116259 0.0494634 -0.2511966 0.0386732 -1.6243551 -0.7961792 -0.2557433 -0.8891760 -3.3317251 34 O -2.6811155 0.5183184 0.3930858 0.5173117 -1.6556085 -0.0949713 0.2382827 0.0188573 -1.2955852 35 O -2.0155579 0.2255995 -0.6600921 0.1289555 -1.6036308 0.4819838 -0.5566234 0.4586434 -2.4410459 36 O -2.0155579 -0.2255995 -0.6600921 -0.1289555 -1.6036308 -0.4819838 -0.5566234 -0.4586434 -2.4410459 37 O -2.5978802 0.7038994 -0.4038239 0.7271913 -2.1413048 0.0582792 -0.2538082 -0.0290427 -1.1781596 38 O -2.3694336 -0.4840303 -0.6052057 -0.4556274 -2.0957269 -0.1453072 -0.6211934 -0.0180177 -1.3093928 39 O -1.5337614 -0.6783157 -0.3328607 -0.6961790 -2.2192136 -0.7099397 -0.3071933 -0.6295251 -1.9459232 40 O -1.4939566 -0.6716855 -0.0635358 -0.6591487 -3.2059308 -0.3850656 -0.0133874 -0.2935954 -1.3216218 41 O -2.0155579 0.2255995 0.6600921 0.1289555 -1.6036308 -0.4819838 0.5566234 -0.4586434 -2.4410459 42 O -2.5978802 -0.7038994 -0.4038239 -0.7271913 -2.1413048 -0.0582792 -0.2538082 0.0290427 -1.1781596 43 O -1.2116259 -0.0494634 -0.2511966 -0.0386732 -1.6243551 0.7961792 -0.2557433 0.8891760 -3.3317251 44 O -1.5857117 -0.0704168 -0.5300865 -0.1243048 -2.3925314 -0.0797521 -0.5510423 -0.1459220 -1.4084858 45 O -1.7931897 -0.1307557 -0.1714028 -0.2556022 -2.5497419 -0.0270703 -0.1465113 -0.0843802 -1.4390710 46 O -1.4939566 0.6716855 0.0635358 0.6591487 -3.2059308 -0.3850656 0.0133874 -0.2935954 -1.3216218 47 O -1.5337614 0.6783157 -0.3328607 0.6961790 -2.2192136 0.7099397 -0.3071933 0.6295251 -1.9459232 48 O -1.5857117 0.0704168 -0.5300865 0.1243048 -2.3925314 0.0797521 -0.5510423 0.1459220 -1.4084858 49 O -1.7931897 -0.1307557 0.1714028 -0.2556022 -2.5497419 0.0270703 0.1465113 0.0843802 -1.4390710 50 O -1.5857117 0.0704168 0.5300865 0.1243048 -2.3925314 -0.0797521 0.5510423 -0.1459220 -1.4084858 51 O -1.7931897 0.1307557 -0.1714028 0.2556022 -2.5497419 0.0270703 -0.1465113 0.0843802 -1.4390710 52 O -2.3694336 0.4840303 0.6052057 0.4556274 -2.0957269 -0.1453072 0.6211934 -0.0180177 -1.3093928 53 O -1.5857117 -0.0704168 0.5300865 -0.1243048 -2.3925314 0.0797521 0.5510423 0.1459220 -1.4084858 54 O -1.2116259 0.0494634 0.2511966 0.0386732 -1.6243551 0.7961792 0.2557433 0.8891760 -3.3317251 55 O -2.6811155 -0.5183184 0.3930858 -0.5173117 -1.6556085 0.0949713 0.2382827 -0.0188573 -1.2955852 56 O -2.0155579 -0.2255995 0.6600921 -0.1289555 -1.6036308 0.4819838 0.5566234 0.4586434 -2.4410459 57 O -1.4939566 -0.6716855 0.0635358 -0.6591487 -3.2059308 0.3850656 0.0133874 0.2935954 -1.3216218 58 O -2.5978802 0.7038994 0.4038239 0.7271913 -2.1413048 -0.0582792 0.2538082 0.0290427 -1.1781596 59 O -1.7931897 0.1307557 0.1714028 0.2556022 -2.5497419 -0.0270703 0.1465113 -0.0843802 -1.4390710 60 O -2.5978802 -0.7038994 0.4038239 -0.7271913 -2.1413048 0.0582792 0.2538082 -0.0290427 -1.1781596 61 O -2.3694336 0.4840303 -0.6052057 0.4556274 -2.0957269 0.1453072 -0.6211934 0.0180177 -1.3093928 62 O -2.6811155 -0.5183184 -0.3930858 -0.5173117 -1.6556085 -0.0949713 -0.2382827 0.0188573 -1.2955852 63 O -1.5337614 -0.6783157 0.3328607 -0.6961790 -2.2192136 0.7099397 0.3071933 0.6295251 -1.9459232 64 O -1.2116259 -0.0494634 0.2511966 -0.0386732 -1.6243551 -0.7961792 0.2557433 -0.8891760 -3.3317251 65 O -1.4939566 0.6716855 -0.0635358 0.6591487 -3.2059308 0.3850656 -0.0133874 0.2935954 -1.3216218 66 O -2.3694336 -0.4840303 0.6052057 -0.4556274 -2.0957269 0.1453072 0.6211934 0.0180177 -1.3093928 67 O -2.6811155 0.5183184 -0.3930858 0.5173117 -1.6556085 0.0949713 -0.2382827 -0.0188573 -1.2955852 68 O -1.5337614 0.6783157 0.3328607 0.6961790 -2.2192136 -0.7099397 0.3071933 -0.6295251 -1.9459232 ---------------------------------------------------------------------------- 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 27, 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[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, 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[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 75, 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[ 77, 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[ 79, 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[ 87, 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[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:35:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:35:11]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.710393760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.571157069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.195263400000000 Atomic positions (fractional): 1 Rb 0.85139354122033 0.35853608220387 0.74289934492707 85.468 2 Rb 0.70730475610984 0.03459845762292 0.57482325751903 85.468 3 Rb 0.29269524389016 0.96540154237708 0.07482325751903 85.468 4 Rb 0.59402337513630 0.69550010264614 0.59381262104576 85.468 5 Rb 0.64860645877967 0.85853608220387 0.24289934492707 85.468 6 Rb 0.35139354122033 0.14146391779613 0.74289934492707 85.468 7 Rb 0.79269524389016 0.53459845762292 0.07482325751903 85.468 8 Rb 0.40597662486370 0.30449989735386 0.09381262104576 85.468 9 Rb 0.20730475610984 0.46540154237708 0.57482325751903 85.468 10 Rb 0.14860645877967 0.64146391779613 0.24289934492707 85.468 11 Rb 0.09402337513630 0.80449989735386 0.59381262104576 85.468 12 Rb 0.90597662486370 0.19550010264614 0.09381262104576 85.468 13 Y 0.51237847280225 0.50778215101911 0.33039763670142 88.906 14 Y 0.14219164923310 0.61311256578102 0.89796113417226 88.906 15 Y 0.48762152719775 0.49221784898089 0.83039763670142 88.906 16 Y 0.98762152719775 0.00778215101911 0.83039763670142 88.906 17 Y 0.85780835076690 0.38688743421898 0.39796113417226 88.906 18 Y 0.35780835076690 0.11311256578102 0.39796113417226 88.906 19 Y 0.64219164923310 0.88688743421898 0.89796113417226 88.906 20 Y 0.01237847280225 0.99221784898089 0.33039763670142 88.906 21 B 0.63499321762260 0.17530942893280 0.90673732729026 10.811 22 B 0.86500678237740 0.67530942893280 0.40673732729026 10.811 23 B 0.67117302796764 0.19682364943114 0.28899245699583 10.811 24 B 0.36500678237740 0.82469057106720 0.40673732729026 10.811 25 B 0.82882697203236 0.69682364943114 0.78899245699583 10.811 26 B 0.17117302796764 0.30317635056886 0.28899245699583 10.811 27 B 0.53610685950337 0.34798733497846 0.56420710820683 10.811 28 B 0.96389314049663 0.84798733497846 0.06420710820683 10.811 29 B 0.46389314049663 0.65201266502154 0.06420710820683 10.811 30 B 0.32882697203236 0.80317635056886 0.78899245699583 10.811 31 B 0.03610685950337 0.15201266502154 0.56420710820683 10.811 32 B 0.13499321762260 0.32469057106720 0.90673732729026 10.811 33 O 0.97664746972565 0.90602976703086 0.16769956208595 15.999 34 O 0.04010262428737 0.37843780857831 0.27476367691262 15.999 35 O 0.87748958580828 0.91767854078193 0.98543293366782 15.999 36 O 0.37748958580828 0.58232145921807 0.98543293366782 15.999 37 O 0.80654294815075 0.14143677948383 0.33401619255049 15.999 38 O 0.75186787874460 0.61000174196953 0.34200701368978 15.999 39 O 0.46055906658114 0.22662723710431 0.53731592185995 15.999 40 O 0.11489603881932 0.18099330310955 0.90776950941633 15.999 41 O 0.12251041419172 0.08232145921807 0.48543293366782 15.999 42 O 0.30654294815075 0.35856322051617 0.33401619255049 15.999 43 O 0.47664746972565 0.59397023296914 0.16769956208595 15.999 44 O 0.45712312610044 0.91304223554306 0.46715048781718 15.999 45 O 0.17668715707651 0.16120403381816 0.26024381514133 15.999 46 O 0.38510396118068 0.68099330310955 0.40776950941633 15.999 47 O 0.96055906658114 0.27337276289569 0.53731592185995 15.999 48 O 0.95712312610044 0.58695776445694 0.46715048781718 15.999 49 O 0.82331284292349 0.83879596618184 0.76024381514133 15.999 50 O 0.04287687389956 0.41304223554306 0.96715048781718 15.999 51 O 0.67668715707651 0.33879596618184 0.26024381514133 15.999 52 O 0.74813212125540 0.11000174196953 0.84200701368978 15.999 53 O 0.54287687389956 0.08695776445694 0.96715048781718 15.999 54 O 0.02335253027435 0.09397023296914 0.66769956208595 15.999 55 O 0.54010262428737 0.12156219142169 0.27476367691262 15.999 56 O 0.62251041419172 0.41767854078193 0.48543293366782 15.999 57 O 0.88510396118068 0.81900669689045 0.40776950941633 15.999 58 O 0.19345705184925 0.85856322051617 0.83401619255049 15.999 59 O 0.32331284292349 0.66120403381816 0.76024381514133 15.999 60 O 0.69345705184925 0.64143677948383 0.83401619255049 15.999 61 O 0.25186787874460 0.88999825803047 0.34200701368978 15.999 62 O 0.45989737571263 0.87843780857831 0.77476367691262 15.999 63 O 0.53944093341886 0.77337276289569 0.03731592185995 15.999 64 O 0.52335253027435 0.40602976703086 0.66769956208595 15.999 65 O 0.61489603881932 0.31900669689045 0.90776950941633 15.999 66 O 0.24813212125540 0.38999825803047 0.84200701368978 15.999 67 O 0.95989737571263 0.62156219142169 0.77476367691262 15.999 68 O 0.03944093341886 0.72662723710431 0.03731592185995 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.420787520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.571157069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.195263400000000 Atomic positions (fractional): 1 Rb 0.42569677061016 0.35853608220387 0.74289934492707 85.468 > 1 2 Rb 0.92569677061016 0.35853608220387 0.74289934492707 85.468 > 1 3 Rb 0.35365237805492 0.03459845762292 0.57482325751903 85.468 > 3 4 Rb 0.85365237805492 0.03459845762292 0.57482325751903 85.468 > 3 5 Rb 0.14634762194508 0.96540154237708 0.07482325751903 85.468 > 5 6 Rb 0.64634762194508 0.96540154237708 0.07482325751903 85.468 > 5 7 Rb 0.29701168756815 0.69550010264614 0.59381262104576 85.468 > 7 8 Rb 0.79701168756815 0.69550010264614 0.59381262104576 85.468 > 7 9 Rb 0.32430322938984 0.85853608220387 0.24289934492707 85.468 > 9 10 Rb 0.82430322938984 0.85853608220387 0.24289934492707 85.468 > 9 11 Rb 0.17569677061017 0.14146391779613 0.74289934492707 85.468 > 11 12 Rb 0.67569677061016 0.14146391779613 0.74289934492707 85.468 > 11 13 Rb 0.39634762194508 0.53459845762292 0.07482325751903 85.468 > 13 14 Rb 0.89634762194508 0.53459845762292 0.07482325751903 85.468 > 13 15 Rb 0.20298831243185 0.30449989735386 0.09381262104576 85.468 > 15 16 Rb 0.70298831243185 0.30449989735386 0.09381262104576 85.468 > 15 17 Rb 0.10365237805492 0.46540154237708 0.57482325751903 85.468 > 17 18 Rb 0.60365237805492 0.46540154237708 0.57482325751903 85.468 > 17 19 Rb 0.07430322938983 0.64146391779613 0.24289934492707 85.468 > 19 20 Rb 0.57430322938984 0.64146391779613 0.24289934492707 85.468 > 19 21 Rb 0.04701168756815 0.80449989735386 0.59381262104576 85.468 > 21 22 Rb 0.54701168756815 0.80449989735386 0.59381262104576 85.468 > 21 23 Rb 0.45298831243185 0.19550010264614 0.09381262104576 85.468 > 23 24 Rb 0.95298831243185 0.19550010264614 0.09381262104576 85.468 > 23 25 Y 0.25618923640113 0.50778215101911 0.33039763670142 88.906 > 25 26 Y 0.75618923640113 0.50778215101911 0.33039763670142 88.906 > 25 27 Y 0.07109582461655 0.61311256578102 0.89796113417226 88.906 > 27 28 Y 0.57109582461655 0.61311256578102 0.89796113417226 88.906 > 27 29 Y 0.24381076359887 0.49221784898089 0.83039763670142 88.906 > 29 30 Y 0.74381076359887 0.49221784898089 0.83039763670142 88.906 > 29 31 Y 0.49381076359887 0.00778215101911 0.83039763670142 88.906 > 31 32 Y 0.99381076359887 0.00778215101911 0.83039763670142 88.906 > 31 33 Y 0.42890417538345 0.38688743421898 0.39796113417226 88.906 > 33 34 Y 0.92890417538345 0.38688743421898 0.39796113417226 88.906 > 33 35 Y 0.17890417538345 0.11311256578102 0.39796113417226 88.906 > 35 36 Y 0.67890417538345 0.11311256578102 0.39796113417226 88.906 > 35 37 Y 0.32109582461655 0.88688743421898 0.89796113417226 88.906 > 37 38 Y 0.82109582461655 0.88688743421898 0.89796113417226 88.906 > 37 39 Y 0.00618923640113 0.99221784898089 0.33039763670142 88.906 > 39 40 Y 0.50618923640113 0.99221784898089 0.33039763670142 88.906 > 39 41 B 0.31749660881130 0.17530942893280 0.90673732729026 10.811 > 41 42 B 0.81749660881130 0.17530942893280 0.90673732729026 10.811 > 41 43 B 0.43250339118870 0.67530942893280 0.40673732729026 10.811 > 43 44 B 0.93250339118870 0.67530942893280 0.40673732729026 10.811 > 43 45 B 0.33558651398382 0.19682364943114 0.28899245699583 10.811 > 45 46 B 0.83558651398382 0.19682364943114 0.28899245699583 10.811 > 45 47 B 0.18250339118870 0.82469057106720 0.40673732729026 10.811 > 47 48 B 0.68250339118870 0.82469057106720 0.40673732729026 10.811 > 47 49 B 0.41441348601618 0.69682364943114 0.78899245699583 10.811 > 49 50 B 0.91441348601618 0.69682364943114 0.78899245699583 10.811 > 49 51 B 0.08558651398382 0.30317635056886 0.28899245699583 10.811 > 51 52 B 0.58558651398382 0.30317635056886 0.28899245699583 10.811 > 51 53 B 0.26805342975168 0.34798733497846 0.56420710820683 10.811 > 53 54 B 0.76805342975168 0.34798733497846 0.56420710820683 10.811 > 53 55 B 0.48194657024832 0.84798733497846 0.06420710820683 10.811 > 55 56 B 0.98194657024832 0.84798733497846 0.06420710820683 10.811 > 55 57 B 0.23194657024832 0.65201266502154 0.06420710820683 10.811 > 57 58 B 0.73194657024832 0.65201266502154 0.06420710820683 10.811 > 57 59 B 0.16441348601618 0.80317635056886 0.78899245699583 10.811 > 59 60 B 0.66441348601618 0.80317635056886 0.78899245699583 10.811 > 59 61 B 0.01805342975168 0.15201266502154 0.56420710820683 10.811 > 61 62 B 0.51805342975168 0.15201266502154 0.56420710820683 10.811 > 61 63 B 0.06749660881130 0.32469057106720 0.90673732729026 10.811 > 63 64 B 0.56749660881130 0.32469057106720 0.90673732729026 10.811 > 63 65 O 0.48832373486282 0.90602976703086 0.16769956208595 15.999 > 65 66 O 0.98832373486282 0.90602976703086 0.16769956208595 15.999 > 65 67 O 0.02005131214368 0.37843780857831 0.27476367691262 15.999 > 67 68 O 0.52005131214368 0.37843780857831 0.27476367691262 15.999 > 67 69 O 0.43874479290414 0.91767854078193 0.98543293366782 15.999 > 69 70 O 0.93874479290414 0.91767854078193 0.98543293366782 15.999 > 69 71 O 0.18874479290414 0.58232145921807 0.98543293366782 15.999 > 71 72 O 0.68874479290414 0.58232145921807 0.98543293366782 15.999 > 71 73 O 0.40327147407538 0.14143677948383 0.33401619255049 15.999 > 73 74 O 0.90327147407538 0.14143677948383 0.33401619255049 15.999 > 73 75 O 0.37593393937230 0.61000174196953 0.34200701368978 15.999 > 75 76 O 0.87593393937230 0.61000174196953 0.34200701368978 15.999 > 75 77 O 0.23027953329057 0.22662723710431 0.53731592185995 15.999 > 77 78 O 0.73027953329057 0.22662723710431 0.53731592185995 15.999 > 77 79 O 0.05744801940966 0.18099330310955 0.90776950941633 15.999 > 79 80 O 0.55744801940966 0.18099330310955 0.90776950941633 15.999 > 79 81 O 0.06125520709586 0.08232145921807 0.48543293366782 15.999 > 81 82 O 0.56125520709586 0.08232145921807 0.48543293366782 15.999 > 81 83 O 0.15327147407538 0.35856322051617 0.33401619255049 15.999 > 83 84 O 0.65327147407538 0.35856322051617 0.33401619255049 15.999 > 83 85 O 0.23832373486282 0.59397023296914 0.16769956208595 15.999 > 85 86 O 0.73832373486282 0.59397023296914 0.16769956208595 15.999 > 85 87 O 0.22856156305022 0.91304223554306 0.46715048781718 15.999 > 87 88 O 0.72856156305022 0.91304223554306 0.46715048781718 15.999 > 87 89 O 0.08834357853826 0.16120403381816 0.26024381514133 15.999 > 89 90 O 0.58834357853826 0.16120403381816 0.26024381514133 15.999 > 89 91 O 0.19255198059034 0.68099330310955 0.40776950941633 15.999 > 91 92 O 0.69255198059034 0.68099330310955 0.40776950941633 15.999 > 91 93 O 0.48027953329057 0.27337276289569 0.53731592185995 15.999 > 93 94 O 0.98027953329057 0.27337276289569 0.53731592185995 15.999 > 93 95 O 0.47856156305022 0.58695776445694 0.46715048781718 15.999 > 95 96 O 0.97856156305022 0.58695776445694 0.46715048781718 15.999 > 95 97 O 0.41165642146174 0.83879596618184 0.76024381514133 15.999 > 97 98 O 0.91165642146174 0.83879596618184 0.76024381514133 15.999 > 97 99 O 0.02143843694978 0.41304223554306 0.96715048781718 15.999 > 99 100 O 0.52143843694978 0.41304223554306 0.96715048781718 15.999 > 99 101 O 0.33834357853826 0.33879596618184 0.26024381514133 15.999 > 101 102 O 0.83834357853826 0.33879596618184 0.26024381514133 15.999 > 101 103 O 0.37406606062770 0.11000174196953 0.84200701368978 15.999 > 103 104 O 0.87406606062770 0.11000174196953 0.84200701368978 15.999 > 103 105 O 0.27143843694978 0.08695776445694 0.96715048781718 15.999 > 105 106 O 0.77143843694978 0.08695776445694 0.96715048781718 15.999 > 105 107 O 0.01167626513718 0.09397023296914 0.66769956208595 15.999 > 107 108 O 0.51167626513718 0.09397023296914 0.66769956208595 15.999 > 107 109 O 0.27005131214368 0.12156219142169 0.27476367691262 15.999 > 109 110 O 0.77005131214368 0.12156219142169 0.27476367691262 15.999 > 109 111 O 0.31125520709586 0.41767854078193 0.48543293366782 15.999 > 111 112 O 0.81125520709586 0.41767854078193 0.48543293366782 15.999 > 111 113 O 0.44255198059034 0.81900669689045 0.40776950941633 15.999 > 113 114 O 0.94255198059034 0.81900669689045 0.40776950941633 15.999 > 113 115 O 0.09672852592462 0.85856322051617 0.83401619255049 15.999 > 115 116 O 0.59672852592462 0.85856322051617 0.83401619255049 15.999 > 115 117 O 0.16165642146174 0.66120403381816 0.76024381514133 15.999 > 117 118 O 0.66165642146174 0.66120403381816 0.76024381514133 15.999 > 117 119 O 0.34672852592462 0.64143677948383 0.83401619255049 15.999 > 119 120 O 0.84672852592462 0.64143677948383 0.83401619255049 15.999 > 119 121 O 0.12593393937230 0.88999825803047 0.34200701368978 15.999 > 121 122 O 0.62593393937230 0.88999825803047 0.34200701368978 15.999 > 121 123 O 0.22994868785632 0.87843780857831 0.77476367691262 15.999 > 123 124 O 0.72994868785632 0.87843780857831 0.77476367691262 15.999 > 123 125 O 0.26972046670943 0.77337276289569 0.03731592185995 15.999 > 125 126 O 0.76972046670943 0.77337276289569 0.03731592185995 15.999 > 125 127 O 0.26167626513718 0.40602976703086 0.66769956208595 15.999 > 127 128 O 0.76167626513718 0.40602976703086 0.66769956208595 15.999 > 127 129 O 0.30744801940966 0.31900669689045 0.90776950941633 15.999 > 129 130 O 0.80744801940966 0.31900669689045 0.90776950941633 15.999 > 129 131 O 0.12406606062770 0.38999825803047 0.84200701368978 15.999 > 131 132 O 0.62406606062770 0.38999825803047 0.84200701368978 15.999 > 131 133 O 0.47994868785632 0.62156219142169 0.77476367691262 15.999 > 133 134 O 0.97994868785632 0.62156219142169 0.77476367691262 15.999 > 133 135 O 0.01972046670943 0.72662723710431 0.03731592185995 15.999 > 135 136 O 0.51972046670943 0.72662723710431 0.03731592185995 15.999 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0275752 0.0000000 0.0000000 0.0000000 3.1314266 0.0000000 0.0000000 0.0000000 2.9265440 -------------------------- Born effective charges -------------------------- 1 Rb 1.1537534 0.0250841 -0.0130162 0.0254535 1.3186376 0.0485699 -0.0292186 0.0805544 1.2082613 2 Rb 1.3690321 0.0280391 0.1142778 0.0101257 1.1923147 -0.0429115 0.1374308 -0.0380034 1.3240620 3 Rb 1.3690321 0.0280391 -0.1142778 0.0101257 1.1923147 0.0429115 -0.1374308 0.0380034 1.3240620 4 Rb 1.0846156 -0.0644577 0.0188370 -0.0684526 1.2242947 0.0190852 0.0274759 0.0294658 1.4602178 5 Rb 1.1537534 -0.0250841 0.0130162 -0.0254535 1.3186376 0.0485699 0.0292186 0.0805544 1.2082613 6 Rb 1.1537534 -0.0250841 -0.0130162 -0.0254535 1.3186376 -0.0485699 -0.0292186 -0.0805544 1.2082613 7 Rb 1.3690321 -0.0280391 -0.1142778 -0.0101257 1.1923147 -0.0429115 -0.1374308 -0.0380034 1.3240620 8 Rb 1.0846156 -0.0644577 -0.0188370 -0.0684526 1.2242947 -0.0190852 -0.0274759 -0.0294658 1.4602178 9 Rb 1.3690321 -0.0280391 0.1142778 -0.0101257 1.1923147 0.0429115 0.1374308 0.0380034 1.3240620 10 Rb 1.1537534 0.0250841 0.0130162 0.0254535 1.3186376 -0.0485699 0.0292186 -0.0805544 1.2082613 11 Rb 1.0846156 0.0644577 0.0188370 0.0684526 1.2242947 -0.0190852 0.0274759 -0.0294658 1.4602178 12 Rb 1.0846156 0.0644577 -0.0188370 0.0684526 1.2242947 0.0190852 -0.0274759 0.0294658 1.4602178 13 Y 4.0003965 -0.0183817 -0.0302720 -0.3106057 4.0429514 -0.0893091 0.3791315 -0.3156604 3.7550923 14 Y 3.7631310 -0.2410746 0.1760816 -0.1908658 3.6808877 -0.0589014 0.0087764 -0.0302467 3.1347346 15 Y 4.0003965 -0.0183817 0.0302720 -0.3106057 4.0429514 0.0893091 -0.3791315 0.3156604 3.7550923 16 Y 4.0003965 0.0183817 0.0302720 0.3106057 4.0429514 -0.0893091 -0.3791315 -0.3156604 3.7550923 17 Y 3.7631310 -0.2410746 -0.1760816 -0.1908658 3.6808877 0.0589014 -0.0087764 0.0302467 3.1347346 18 Y 3.7631310 0.2410746 -0.1760816 0.1908658 3.6808877 -0.0589014 -0.0087764 -0.0302467 3.1347346 19 Y 3.7631310 0.2410746 0.1760816 0.1908658 3.6808877 0.0589014 0.0087764 0.0302467 3.1347346 20 Y 4.0003965 0.0183817 -0.0302720 0.3106057 4.0429514 0.0893091 0.3791315 0.3156604 3.7550923 21 B 1.6584287 -0.5103091 -1.0126173 -0.2213238 3.2322231 -0.1095887 -0.8464429 -0.2202958 1.0680355 22 B 1.6584287 0.5103091 1.0126173 0.2213238 3.2322231 -0.1095887 0.8464429 -0.2202958 1.0680355 23 B 2.9574687 0.2757498 0.7100175 0.1988137 2.5714387 -0.5042725 0.3385782 -0.3638063 0.6141451 24 B 1.6584287 -0.5103091 1.0126173 -0.2213238 3.2322231 0.1095887 0.8464429 0.2202958 1.0680355 25 B 2.9574687 -0.2757498 -0.7100175 -0.1988137 2.5714387 -0.5042725 -0.3385782 -0.3638063 0.6141451 26 B 2.9574687 -0.2757498 0.7100175 -0.1988137 2.5714387 0.5042725 0.3385782 0.3638063 0.6141451 27 B 1.2954069 1.0765137 -0.6214665 1.0130934 2.2252959 0.5077685 -0.5894175 0.5670077 3.1064619 28 B 1.2954069 -1.0765137 0.6214665 -1.0130934 2.2252959 0.5077685 0.5894175 0.5670077 3.1064619 29 B 1.2954069 1.0765137 0.6214665 1.0130934 2.2252959 -0.5077685 0.5894175 -0.5670077 3.1064619 30 B 2.9574687 0.2757498 -0.7100175 0.1988137 2.5714387 0.5042725 -0.3385782 0.3638063 0.6141451 31 B 1.2954069 -1.0765137 -0.6214665 -1.0130934 2.2252959 -0.5077685 -0.5894175 -0.5670077 3.1064619 32 B 1.6584287 0.5103091 -1.0126173 0.2213238 3.2322231 0.1095887 -0.8464429 0.2202958 1.0680355 33 O -1.2116259 0.0494634 -0.2511966 0.0386732 -1.6243551 -0.7961792 -0.2557433 -0.8891760 -3.3317251 34 O -2.6811155 0.5183184 0.3930858 0.5173117 -1.6556085 -0.0949713 0.2382827 0.0188573 -1.2955852 35 O -2.0155579 0.2255995 -0.6600921 0.1289555 -1.6036308 0.4819838 -0.5566234 0.4586434 -2.4410459 36 O -2.0155579 -0.2255995 -0.6600921 -0.1289555 -1.6036308 -0.4819838 -0.5566234 -0.4586434 -2.4410459 37 O -2.5978802 0.7038994 -0.4038239 0.7271913 -2.1413048 0.0582792 -0.2538082 -0.0290427 -1.1781596 38 O -2.3694336 -0.4840303 -0.6052057 -0.4556274 -2.0957269 -0.1453072 -0.6211934 -0.0180177 -1.3093928 39 O -1.5337614 -0.6783157 -0.3328607 -0.6961790 -2.2192136 -0.7099397 -0.3071933 -0.6295251 -1.9459232 40 O -1.4939566 -0.6716855 -0.0635358 -0.6591487 -3.2059308 -0.3850656 -0.0133874 -0.2935954 -1.3216218 41 O -2.0155579 0.2255995 0.6600921 0.1289555 -1.6036308 -0.4819838 0.5566234 -0.4586434 -2.4410459 42 O -2.5978802 -0.7038994 -0.4038239 -0.7271913 -2.1413048 -0.0582792 -0.2538082 0.0290427 -1.1781596 43 O -1.2116259 -0.0494634 -0.2511966 -0.0386732 -1.6243551 0.7961792 -0.2557433 0.8891760 -3.3317251 44 O -1.5857117 -0.0704168 -0.5300865 -0.1243048 -2.3925314 -0.0797521 -0.5510423 -0.1459220 -1.4084858 45 O -1.7931897 -0.1307557 -0.1714028 -0.2556022 -2.5497419 -0.0270703 -0.1465113 -0.0843802 -1.4390710 46 O -1.4939566 0.6716855 0.0635358 0.6591487 -3.2059308 -0.3850656 0.0133874 -0.2935954 -1.3216218 47 O -1.5337614 0.6783157 -0.3328607 0.6961790 -2.2192136 0.7099397 -0.3071933 0.6295251 -1.9459232 48 O -1.5857117 0.0704168 -0.5300865 0.1243048 -2.3925314 0.0797521 -0.5510423 0.1459220 -1.4084858 49 O -1.7931897 -0.1307557 0.1714028 -0.2556022 -2.5497419 0.0270703 0.1465113 0.0843802 -1.4390710 50 O -1.5857117 0.0704168 0.5300865 0.1243048 -2.3925314 -0.0797521 0.5510423 -0.1459220 -1.4084858 51 O -1.7931897 0.1307557 -0.1714028 0.2556022 -2.5497419 0.0270703 -0.1465113 0.0843802 -1.4390710 52 O -2.3694336 0.4840303 0.6052057 0.4556274 -2.0957269 -0.1453072 0.6211934 -0.0180177 -1.3093928 53 O -1.5857117 -0.0704168 0.5300865 -0.1243048 -2.3925314 0.0797521 0.5510423 0.1459220 -1.4084858 54 O -1.2116259 0.0494634 0.2511966 0.0386732 -1.6243551 0.7961792 0.2557433 0.8891760 -3.3317251 55 O -2.6811155 -0.5183184 0.3930858 -0.5173117 -1.6556085 0.0949713 0.2382827 -0.0188573 -1.2955852 56 O -2.0155579 -0.2255995 0.6600921 -0.1289555 -1.6036308 0.4819838 0.5566234 0.4586434 -2.4410459 57 O -1.4939566 -0.6716855 0.0635358 -0.6591487 -3.2059308 0.3850656 0.0133874 0.2935954 -1.3216218 58 O -2.5978802 0.7038994 0.4038239 0.7271913 -2.1413048 -0.0582792 0.2538082 0.0290427 -1.1781596 59 O -1.7931897 0.1307557 0.1714028 0.2556022 -2.5497419 -0.0270703 0.1465113 -0.0843802 -1.4390710 60 O -2.5978802 -0.7038994 0.4038239 -0.7271913 -2.1413048 0.0582792 0.2538082 -0.0290427 -1.1781596 61 O -2.3694336 0.4840303 -0.6052057 0.4556274 -2.0957269 0.1453072 -0.6211934 0.0180177 -1.3093928 62 O -2.6811155 -0.5183184 -0.3930858 -0.5173117 -1.6556085 -0.0949713 -0.2382827 0.0188573 -1.2955852 63 O -1.5337614 -0.6783157 0.3328607 -0.6961790 -2.2192136 0.7099397 0.3071933 0.6295251 -1.9459232 64 O -1.2116259 -0.0494634 0.2511966 -0.0386732 -1.6243551 -0.7961792 0.2557433 -0.8891760 -3.3317251 65 O -1.4939566 0.6716855 -0.0635358 0.6591487 -3.2059308 0.3850656 -0.0133874 0.2935954 -1.3216218 66 O -2.3694336 -0.4840303 0.6052057 -0.4556274 -2.0957269 0.1453072 0.6211934 0.0180177 -1.3093928 67 O -2.6811155 0.5183184 -0.3930858 0.5173117 -1.6556085 0.0949713 -0.2382827 -0.0188573 -1.2955852 68 O -1.5337614 0.6783157 0.3328607 0.6961790 -2.2192136 -0.7099397 0.3071933 -0.6295251 -1.9459232 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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 ... [ 6 5 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: 0.41, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 -0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 -0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 -0.000) 0.000 1.668 ( 0.000 0.000 -0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 -0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 -0.000) 0.000 2.279 ( 0.000 0.000 -0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 -0.000) 0.000 2.831 ( 0.000 0.000 -0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 -0.000) 0.000 3.359 ( 0.000 0.000 -0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 -0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 -0.000) 0.000 4.113 ( 0.000 0.000 -0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 -0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 -0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 -0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 -0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 -0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 -0.000) 0.000 5.210 ( 0.000 0.000 -0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 -0.000) 0.000 5.576 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.669 ( 0.000 0.000 -0.000) 0.000 5.705 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 -0.000) 0.000 6.193 ( 0.000 0.000 -0.000) 0.000 6.235 ( 0.000 0.000 -0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.465 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 -0.000) 0.000 6.678 ( 0.000 0.000 -0.000) 0.000 6.695 ( 0.000 0.000 -0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 -0.000) 0.000 6.974 ( 0.000 0.000 0.000) 0.000 6.990 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.054 ( 0.000 0.000 0.000) 0.000 7.323 ( 0.000 0.000 -0.000) 0.000 7.474 ( 0.000 0.000 -0.000) 0.000 7.556 ( 0.000 0.000 -0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 7.603 ( 0.000 0.000 -0.000) 0.000 7.687 ( 0.000 0.000 0.000) 0.000 7.741 ( 0.000 0.000 0.000) 0.000 7.769 ( 0.000 0.000 0.000) 0.000 7.897 ( 0.000 0.000 -0.000) 0.000 7.902 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 -0.000) 0.000 8.116 ( 0.000 0.000 0.000) 0.000 8.469 ( 0.000 0.000 0.000) 0.000 8.472 ( 0.000 0.000 -0.000) 0.000 8.538 ( 0.000 0.000 -0.000) 0.000 8.579 ( 0.000 0.000 0.000) 0.000 8.688 ( 0.000 0.000 0.000) 0.000 8.839 ( 0.000 0.000 0.000) 0.000 8.965 ( 0.000 0.000 -0.000) 0.000 8.989 ( 0.000 0.000 -0.000) 0.000 9.208 ( 0.000 0.000 0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 9.275 ( 0.000 0.000 0.000) 0.000 9.626 ( 0.000 0.000 0.000) 0.000 9.893 ( 0.000 0.000 0.000) 0.000 10.101 ( 0.000 0.000 0.000) 0.000 10.144 ( 0.000 0.000 0.000) 0.000 10.296 ( 0.000 0.000 0.000) 0.000 10.296 ( 0.000 0.000 0.000) 0.000 10.602 ( 0.000 0.000 0.000) 0.000 10.818 ( 0.000 0.000 -0.000) 0.000 10.854 ( 0.000 0.000 0.000) 0.000 11.103 ( 0.000 0.000 0.000) 0.000 11.202 ( 0.000 0.000 0.000) 0.000 11.543 ( 0.000 0.000 0.000) 0.000 11.594 ( 0.000 0.000 0.000) 0.000 16.321 ( 0.000 0.000 0.000) 0.000 16.359 ( 0.000 0.000 -0.000) 0.000 16.459 ( 0.000 0.000 -0.000) 0.000 16.473 ( 0.000 0.000 0.000) 0.000 16.583 ( 0.000 0.000 0.000) 0.000 16.616 ( 0.000 0.000 -0.000) 0.000 16.623 ( 0.000 0.000 0.000) 0.000 16.626 ( 0.000 0.000 0.000) 0.000 17.096 ( 0.000 0.000 0.000) 0.000 17.182 ( 0.000 0.000 0.000) 0.000 17.201 ( 0.000 0.000 -0.000) 0.000 17.216 ( 0.000 0.000 0.000) 0.000 17.478 ( 0.000 0.000 0.000) 0.000 17.487 ( 0.000 0.000 -0.000) 0.000 17.609 ( 0.000 0.000 0.000) 0.000 17.675 ( 0.000 0.000 0.000) 0.000 17.738 ( 0.000 0.000 0.000) 0.000 17.819 ( 0.000 0.000 -0.000) 0.000 17.827 ( 0.000 0.000 -0.000) 0.000 17.853 ( 0.000 0.000 0.000) 0.000 18.642 ( 0.000 0.000 0.000) 0.000 18.671 ( 0.000 0.000 -0.000) 0.000 18.716 ( 0.000 0.000 0.000) 0.000 18.830 ( 0.000 0.000 0.000) 0.000 21.679 ( 0.000 0.000 -0.000) 0.000 21.701 ( 0.000 0.000 0.000) 0.000 21.727 ( 0.000 0.000 -0.000) 0.000 21.730 ( 0.000 0.000 -0.000) 0.000 21.839 ( 0.000 0.000 -0.000) 0.000 21.871 ( 0.000 0.000 0.000) 0.000 21.877 ( 0.000 0.000 0.000) 0.000 21.942 ( 0.000 0.000 0.000) 0.000 21.996 ( 0.000 0.000 -0.000) 0.000 22.035 ( 0.000 0.000 0.000) 0.000 22.060 ( 0.000 0.000 0.000) 0.000 22.079 ( 0.000 0.000 0.000) 0.000 26.876 ( 0.000 0.000 -0.000) 0.000 26.977 ( 0.000 0.000 0.000) 0.000 26.994 ( 0.000 0.000 -0.000) 0.000 27.018 ( 0.000 0.000 0.000) 0.000 27.040 ( 0.000 0.000 0.000) 0.000 27.062 ( 0.000 0.000 0.000) 0.000 27.271 ( 0.000 0.000 0.000) 0.000 27.315 ( 0.000 0.000 -0.000) 0.000 28.624 ( 0.000 0.000 -0.000) 0.000 28.677 ( 0.000 0.000 -0.000) 0.000 28.720 ( 0.000 0.000 -0.000) 0.000 28.753 ( 0.000 0.000 0.000) 0.000 33.669 ( 0.000 0.000 -0.000) 0.000 33.675 ( 0.000 0.000 0.000) 0.000 34.029 ( 0.000 0.000 0.000) 0.000 34.036 ( 0.000 0.000 0.000) 0.000 34.696 ( 0.000 0.000 0.000) 0.000 34.917 ( 0.000 0.000 0.000) 0.000 35.016 ( 0.000 0.000 0.000) 0.000 35.798 ( 0.000 0.000 -0.000) 0.000 36.072 ( 0.000 0.000 -0.000) 0.000 36.139 ( 0.000 0.000 0.000) 0.000 36.817 ( 0.000 0.000 0.000) 0.000 36.925 ( 0.000 0.000 -0.000) 0.000 37.096 ( 0.000 0.000 -0.000) 0.000 37.197 ( 0.000 0.000 0.000) 0.000 37.719 ( 0.000 0.000 0.000) 0.000 37.780 ( 0.000 0.000 0.000) 0.000 37.803 ( 0.000 0.000 0.000) 0.000 38.222 ( 0.000 0.000 0.000) 0.000 38.619 ( 0.000 0.000 0.000) 0.000 38.708 ( 0.000 0.000 -0.000) 0.000 38.943 ( 0.000 0.000 -0.000) 0.000 38.968 ( 0.000 0.000 -0.000) 0.000 39.936 ( 0.000 0.000 0.000) 0.000 40.528 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 21.133 0.000 0.000) 21.133 0.440 ( 22.246 0.000 0.000) 22.246 0.772 ( 32.282 0.000 0.000) 32.282 0.957 ( 2.659 0.000 0.000) 2.659 1.042 ( 11.619 0.000 0.000) 11.619 1.175 ( -1.175 0.000 0.000) 1.175 1.267 ( -2.214 0.000 0.000) 2.214 1.511 ( 5.583 0.000 0.000) 5.583 1.562 ( 5.726 0.000 0.000) 5.726 1.619 ( -0.060 0.000 0.000) 0.060 1.686 ( 6.337 0.000 0.000) 6.337 1.691 ( -2.788 0.000 0.000) 2.788 1.700 ( 2.375 0.000 0.000) 2.375 1.726 ( -4.695 0.000 0.000) 4.695 1.860 ( -2.709 0.000 0.000) 2.709 1.870 ( -3.264 0.000 0.000) 3.264 1.958 ( 0.964 0.000 0.000) 0.964 2.072 ( -0.983 0.000 0.000) 0.983 2.100 ( 3.001 0.000 0.000) 3.001 2.185 ( 1.481 0.000 0.000) 1.481 2.193 ( -1.142 0.000 0.000) 1.142 2.243 ( -3.681 0.000 0.000) 3.681 2.373 ( 0.897 0.000 0.000) 0.897 2.447 ( -7.684 0.000 0.000) 7.684 2.455 ( 2.204 0.000 0.000) 2.204 2.510 ( 0.544 0.000 0.000) 0.544 2.599 ( -0.342 0.000 0.000) 0.342 2.671 ( -4.827 0.000 0.000) 4.827 2.678 ( -5.347 0.000 0.000) 5.347 2.704 ( -4.480 0.000 0.000) 4.480 2.791 ( -1.115 0.000 0.000) 1.115 2.865 ( -0.672 0.000 0.000) 0.672 2.889 ( 4.567 0.000 0.000) 4.567 2.957 ( -2.606 0.000 0.000) 2.606 3.015 ( -2.272 0.000 0.000) 2.272 3.054 ( -2.460 0.000 0.000) 2.460 3.062 ( -2.379 0.000 0.000) 2.379 3.089 ( -0.049 0.000 0.000) 0.049 3.178 ( 1.341 0.000 0.000) 1.341 3.207 ( 3.376 0.000 0.000) 3.376 3.250 ( 3.744 0.000 0.000) 3.744 3.259 ( 4.773 0.000 0.000) 4.773 3.387 ( 1.233 0.000 0.000) 1.233 3.412 ( 2.741 0.000 0.000) 2.741 3.446 ( 1.810 0.000 0.000) 1.810 3.522 ( 1.766 0.000 0.000) 1.766 3.667 ( -2.537 0.000 0.000) 2.537 3.674 ( 0.093 0.000 0.000) 0.093 3.721 ( -1.101 0.000 0.000) 1.101 3.734 ( -5.039 0.000 0.000) 5.039 3.977 ( 6.416 0.000 0.000) 6.416 4.146 ( -1.365 0.000 0.000) 1.365 4.151 ( -5.329 0.000 0.000) 5.329 4.216 ( -2.754 0.000 0.000) 2.754 4.319 ( -3.184 0.000 0.000) 3.184 4.366 ( -4.209 0.000 0.000) 4.209 4.367 ( -0.399 0.000 0.000) 0.399 4.536 ( -3.014 0.000 0.000) 3.014 4.568 ( 2.881 0.000 0.000) 2.881 4.615 ( 0.210 0.000 0.000) 0.210 4.650 ( 3.077 0.000 0.000) 3.077 4.683 ( 4.559 0.000 0.000) 4.559 4.757 ( 5.659 0.000 0.000) 5.659 4.879 ( -0.724 0.000 0.000) 0.724 5.030 ( -3.201 0.000 0.000) 3.201 5.058 ( 4.801 0.000 0.000) 4.801 5.157 ( -0.262 0.000 0.000) 0.262 5.217 ( -3.286 0.000 0.000) 3.286 5.300 ( 8.517 0.000 0.000) 8.517 5.452 ( 6.411 0.000 0.000) 6.411 5.527 ( -4.181 0.000 0.000) 4.181 5.594 ( -4.624 0.000 0.000) 4.624 5.633 ( -6.783 0.000 0.000) 6.783 5.665 ( 0.821 0.000 0.000) 0.821 5.876 ( 0.291 0.000 0.000) 0.291 6.017 ( -5.293 0.000 0.000) 5.293 6.047 ( 4.790 0.000 0.000) 4.790 6.095 ( -7.677 0.000 0.000) 7.677 6.109 ( -0.743 0.000 0.000) 0.743 6.287 ( 1.306 0.000 0.000) 1.306 6.304 ( 3.833 0.000 0.000) 3.833 6.326 ( -5.371 0.000 0.000) 5.371 6.451 ( -0.582 0.000 0.000) 0.582 6.537 ( -2.964 0.000 0.000) 2.964 6.553 ( -1.535 0.000 0.000) 1.535 6.615 ( -0.400 0.000 0.000) 0.400 6.719 ( 0.075 0.000 0.000) 0.075 6.728 ( 3.170 0.000 0.000) 3.170 6.747 ( 0.523 0.000 0.000) 0.523 6.843 ( 3.520 0.000 0.000) 3.520 6.903 ( -3.483 0.000 0.000) 3.483 6.923 ( 0.910 0.000 0.000) 0.910 7.021 ( 4.188 0.000 0.000) 4.188 7.052 ( 1.154 0.000 0.000) 1.154 7.074 ( 2.712 0.000 0.000) 2.712 7.190 ( 5.378 0.000 0.000) 5.378 7.272 ( -4.285 0.000 0.000) 4.285 7.398 ( -6.848 0.000 0.000) 6.848 7.563 ( -2.099 0.000 0.000) 2.099 7.646 ( 3.588 0.000 0.000) 3.588 7.658 ( 2.774 0.000 0.000) 2.774 7.715 ( -1.032 0.000 0.000) 1.032 7.766 ( 3.845 0.000 0.000) 3.845 7.865 ( -3.148 0.000 0.000) 3.148 7.867 ( -2.127 0.000 0.000) 2.127 8.013 ( 4.164 0.000 0.000) 4.164 8.131 ( 0.958 0.000 0.000) 0.958 8.195 ( -0.923 0.000 0.000) 0.923 8.442 ( -1.183 0.000 0.000) 1.183 8.499 ( 0.594 0.000 0.000) 0.594 8.552 ( 2.143 0.000 0.000) 2.143 8.565 ( -4.544 0.000 0.000) 4.544 8.684 ( -1.410 0.000 0.000) 1.410 8.833 ( -1.132 0.000 0.000) 1.132 8.985 ( -0.085 0.000 0.000) 0.085 9.233 ( 3.473 0.000 0.000) 3.473 9.241 ( -2.996 0.000 0.000) 2.996 9.314 ( 5.852 0.000 0.000) 5.852 9.387 ( 5.367 0.000 0.000) 5.367 9.911 ( 1.863 0.000 0.000) 1.863 10.017 ( -12.852 0.000 0.000) 12.852 10.093 ( -0.816 0.000 0.000) 0.816 10.138 ( -0.525 0.000 0.000) 0.525 10.316 ( -2.252 0.000 0.000) 2.252 10.516 ( 3.679 0.000 0.000) 3.679 10.609 ( 4.577 0.000 0.000) 4.577 10.831 ( -2.362 0.000 0.000) 2.362 11.058 ( -4.337 0.000 0.000) 4.337 11.223 ( 4.130 0.000 0.000) 4.130 11.527 ( -0.538 0.000 0.000) 0.538 11.648 ( 4.043 0.000 0.000) 4.043 11.924 ( -2.284 0.000 0.000) 2.284 16.335 ( 1.428 0.000 0.000) 1.428 16.375 ( 1.569 0.000 0.000) 1.569 16.468 ( 0.295 0.000 0.000) 0.295 16.486 ( 0.924 0.000 0.000) 0.924 16.575 ( -0.897 0.000 0.000) 0.897 16.595 ( -2.732 0.000 0.000) 2.732 16.608 ( -0.849 0.000 0.000) 0.849 16.611 ( -1.541 0.000 0.000) 1.541 17.106 ( 0.912 0.000 0.000) 0.912 17.181 ( -0.060 0.000 0.000) 0.060 17.197 ( -0.368 0.000 0.000) 0.368 17.204 ( -1.178 0.000 0.000) 1.178 17.493 ( 1.484 0.000 0.000) 1.484 17.511 ( 2.319 0.000 0.000) 2.319 17.614 ( -0.354 0.000 0.000) 0.354 17.675 ( -0.180 0.000 0.000) 0.180 17.744 ( 0.601 0.000 0.000) 0.601 17.817 ( -0.823 0.000 0.000) 0.823 17.829 ( 0.898 0.000 0.000) 0.898 17.863 ( 0.664 0.000 0.000) 0.664 18.649 ( 0.750 0.000 0.000) 0.750 18.682 ( 1.028 0.000 0.000) 1.028 18.721 ( 0.345 0.000 0.000) 0.345 18.817 ( -1.547 0.000 0.000) 1.547 21.685 ( 0.509 0.000 0.000) 0.509 21.725 ( -0.181 0.000 0.000) 0.181 21.726 ( -0.010 0.000 0.000) 0.010 21.729 ( -0.121 0.000 0.000) 0.121 21.841 ( 0.374 0.000 0.000) 0.374 21.881 ( 0.312 0.000 0.000) 0.312 21.888 ( 1.587 0.000 0.000) 1.587 21.988 ( -0.696 0.000 0.000) 0.696 22.033 ( -0.099 0.000 0.000) 0.099 22.054 ( -0.368 0.000 0.000) 0.368 22.062 ( 0.241 0.000 0.000) 0.241 22.173 ( -1.533 0.000 0.000) 1.533 26.883 ( 0.738 0.000 0.000) 0.738 26.985 ( -0.900 0.000 0.000) 0.900 26.993 ( -0.168 0.000 0.000) 0.168 27.013 ( -0.475 0.000 0.000) 0.475 27.053 ( 1.414 0.000 0.000) 1.414 27.082 ( 1.868 0.000 0.000) 1.868 27.255 ( -1.735 0.000 0.000) 1.735 27.299 ( -1.662 0.000 0.000) 1.662 28.631 ( 0.701 0.000 0.000) 0.701 28.682 ( 0.555 0.000 0.000) 0.555 28.719 ( -0.839 0.000 0.000) 0.839 28.748 ( -0.459 0.000 0.000) 0.459 33.698 ( 2.480 0.000 0.000) 2.480 33.736 ( 2.742 0.000 0.000) 2.742 34.009 ( -2.057 0.000 0.000) 2.057 34.015 ( -2.107 0.000 0.000) 2.107 34.724 ( 2.790 0.000 0.000) 2.790 34.999 ( -1.743 0.000 0.000) 1.743 35.624 ( -0.246 0.000 0.000) 0.246 35.774 ( -2.405 0.000 0.000) 2.405 36.073 ( 0.122 0.000 0.000) 0.122 36.130 ( -0.849 0.000 0.000) 0.849 36.915 ( -0.986 0.000 0.000) 0.986 37.004 ( -2.865 0.000 0.000) 2.865 37.107 ( 0.934 0.000 0.000) 0.934 37.192 ( -0.448 0.000 0.000) 0.448 37.776 ( 3.027 0.000 0.000) 3.027 37.799 ( -0.342 0.000 0.000) 0.342 37.820 ( 4.396 0.000 0.000) 4.396 38.345 ( -9.165 0.000 0.000) 9.165 38.528 ( -8.321 0.000 0.000) 8.321 38.668 ( -4.633 0.000 0.000) 4.633 39.222 ( 20.004 0.000 0.000) 20.004 39.950 ( 1.150 0.000 0.000) 1.150 39.993 ( 2.363 0.000 0.000) 2.363 40.487 ( -4.297 0.000 0.000) 4.297 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 16.552 0.000 0.000) 16.552 0.815 ( 15.300 0.000 0.000) 15.300 1.044 ( 5.270 0.000 0.000) 5.270 1.045 ( 5.243 0.000 0.000) 5.243 1.159 ( 1.751 0.000 0.000) 1.751 1.207 ( -0.860 0.000 0.000) 0.860 1.503 ( 21.301 0.000 0.000) 21.301 1.550 ( -8.850 0.000 0.000) 8.850 1.562 ( -7.557 0.000 0.000) 7.557 1.629 ( 4.164 0.000 0.000) 4.164 1.639 ( 3.022 0.000 0.000) 3.022 1.668 ( 3.079 0.000 0.000) 3.079 1.753 ( 1.869 0.000 0.000) 1.869 1.805 ( -3.130 0.000 0.000) 3.130 1.815 ( -1.676 0.000 0.000) 1.676 1.897 ( 8.049 0.000 0.000) 8.049 1.938 ( -0.753 0.000 0.000) 0.753 2.091 ( -5.128 0.000 0.000) 5.128 2.094 ( 4.343 0.000 0.000) 4.343 2.183 ( -4.401 0.000 0.000) 4.401 2.189 ( 1.669 0.000 0.000) 1.669 2.224 ( 1.807 0.000 0.000) 1.807 2.302 ( -2.359 0.000 0.000) 2.359 2.394 ( 2.059 0.000 0.000) 2.059 2.457 ( -3.103 0.000 0.000) 3.103 2.542 ( -1.437 0.000 0.000) 1.437 2.545 ( -7.153 0.000 0.000) 7.153 2.553 ( -0.484 0.000 0.000) 0.484 2.585 ( -3.567 0.000 0.000) 3.567 2.651 ( -0.536 0.000 0.000) 0.536 2.745 ( -3.785 0.000 0.000) 3.785 2.830 ( -6.957 0.000 0.000) 6.957 2.906 ( 0.240 0.000 0.000) 0.240 2.960 ( -2.477 0.000 0.000) 2.477 2.988 ( 5.374 0.000 0.000) 5.374 3.061 ( 1.358 0.000 0.000) 1.358 3.080 ( 4.097 0.000 0.000) 4.097 3.097 ( 0.355 0.000 0.000) 0.355 3.171 ( 1.178 0.000 0.000) 1.178 3.263 ( 2.341 0.000 0.000) 2.341 3.295 ( 0.954 0.000 0.000) 0.954 3.312 ( 0.477 0.000 0.000) 0.477 3.406 ( 0.227 0.000 0.000) 0.227 3.459 ( 1.150 0.000 0.000) 1.150 3.508 ( 2.783 0.000 0.000) 2.783 3.575 ( -5.687 0.000 0.000) 5.687 3.587 ( 5.153 0.000 0.000) 5.153 3.676 ( -0.431 0.000 0.000) 0.431 3.677 ( 0.829 0.000 0.000) 0.829 3.738 ( 0.921 0.000 0.000) 0.921 4.057 ( -1.890 0.000 0.000) 1.890 4.109 ( -2.683 0.000 0.000) 2.683 4.114 ( 5.892 0.000 0.000) 5.892 4.176 ( -0.646 0.000 0.000) 0.646 4.247 ( -3.745 0.000 0.000) 3.745 4.289 ( -3.238 0.000 0.000) 3.238 4.390 ( 1.931 0.000 0.000) 1.931 4.474 ( -3.320 0.000 0.000) 3.320 4.578 ( 0.210 0.000 0.000) 0.210 4.614 ( 0.434 0.000 0.000) 0.434 4.726 ( 4.575 0.000 0.000) 4.575 4.772 ( 3.421 0.000 0.000) 3.421 4.828 ( -6.253 0.000 0.000) 6.253 4.893 ( 6.080 0.000 0.000) 6.080 4.961 ( -2.475 0.000 0.000) 2.475 5.073 ( -6.254 0.000 0.000) 6.254 5.129 ( 2.973 0.000 0.000) 2.973 5.187 ( -1.201 0.000 0.000) 1.201 5.373 ( -3.900 0.000 0.000) 3.900 5.432 ( -5.619 0.000 0.000) 5.619 5.516 ( -1.873 0.000 0.000) 1.873 5.547 ( 0.945 0.000 0.000) 0.945 5.637 ( 10.702 0.000 0.000) 10.702 5.708 ( 3.302 0.000 0.000) 3.302 5.904 ( 1.425 0.000 0.000) 1.425 5.907 ( -4.019 0.000 0.000) 4.019 5.956 ( -5.127 0.000 0.000) 5.127 6.046 ( -3.210 0.000 0.000) 3.210 6.164 ( 3.999 0.000 0.000) 3.999 6.233 ( -2.260 0.000 0.000) 2.260 6.324 ( -1.012 0.000 0.000) 1.012 6.344 ( 1.778 0.000 0.000) 1.778 6.427 ( -2.060 0.000 0.000) 2.060 6.445 ( -5.691 0.000 0.000) 5.691 6.555 ( 2.414 0.000 0.000) 2.414 6.640 ( 2.426 0.000 0.000) 2.426 6.678 ( -3.066 0.000 0.000) 3.066 6.741 ( -1.311 0.000 0.000) 1.311 6.761 ( -0.073 0.000 0.000) 0.073 6.812 ( -4.569 0.000 0.000) 4.569 6.959 ( 6.291 0.000 0.000) 6.291 6.961 ( 3.258 0.000 0.000) 3.258 7.084 ( 1.522 0.000 0.000) 1.522 7.092 ( 1.712 0.000 0.000) 1.712 7.140 ( 4.095 0.000 0.000) 4.095 7.208 ( -1.020 0.000 0.000) 1.020 7.266 ( 1.581 0.000 0.000) 1.581 7.297 ( -3.992 0.000 0.000) 3.992 7.532 ( -0.736 0.000 0.000) 0.736 7.630 ( -5.444 0.000 0.000) 5.444 7.695 ( 1.861 0.000 0.000) 1.861 7.715 ( 2.878 0.000 0.000) 2.878 7.794 ( -2.336 0.000 0.000) 2.336 7.801 ( -3.153 0.000 0.000) 3.153 7.918 ( 6.727 0.000 0.000) 6.727 8.074 ( 0.766 0.000 0.000) 0.766 8.144 ( 1.152 0.000 0.000) 1.152 8.187 ( -0.014 0.000 0.000) 0.014 8.426 ( -0.308 0.000 0.000) 0.308 8.482 ( -3.742 0.000 0.000) 3.742 8.512 ( 1.378 0.000 0.000) 1.378 8.615 ( 4.076 0.000 0.000) 4.076 8.633 ( -3.615 0.000 0.000) 3.615 8.785 ( -3.791 0.000 0.000) 3.791 9.001 ( 2.003 0.000 0.000) 2.003 9.163 ( -4.947 0.000 0.000) 4.947 9.334 ( 6.475 0.000 0.000) 6.475 9.443 ( 7.233 0.000 0.000) 7.233 9.472 ( 2.168 0.000 0.000) 2.168 9.781 ( -11.312 0.000 0.000) 11.312 9.964 ( 3.208 0.000 0.000) 3.208 10.069 ( -1.825 0.000 0.000) 1.825 10.133 ( 0.402 0.000 0.000) 0.402 10.248 ( -4.604 0.000 0.000) 4.604 10.532 ( 2.397 0.000 0.000) 2.397 10.752 ( 7.001 0.000 0.000) 7.001 10.759 ( -5.391 0.000 0.000) 5.391 10.959 ( -5.383 0.000 0.000) 5.383 11.338 ( 7.194 0.000 0.000) 7.194 11.517 ( -1.132 0.000 0.000) 1.132 11.724 ( 3.771 0.000 0.000) 3.771 11.866 ( -3.592 0.000 0.000) 3.592 16.376 ( 2.823 0.000 0.000) 2.823 16.418 ( 2.800 0.000 0.000) 2.800 16.480 ( 0.787 0.000 0.000) 0.787 16.499 ( -0.264 0.000 0.000) 0.264 16.531 ( -3.197 0.000 0.000) 3.197 16.550 ( -1.607 0.000 0.000) 1.607 16.574 ( -1.864 0.000 0.000) 1.864 16.587 ( -1.211 0.000 0.000) 1.211 17.127 ( 1.229 0.000 0.000) 1.229 17.177 ( -1.429 0.000 0.000) 1.429 17.181 ( 0.088 0.000 0.000) 0.088 17.190 ( -0.364 0.000 0.000) 0.364 17.530 ( 2.209 0.000 0.000) 2.209 17.567 ( 3.218 0.000 0.000) 3.218 17.601 ( -1.127 0.000 0.000) 1.127 17.662 ( -1.278 0.000 0.000) 1.278 17.759 ( 0.998 0.000 0.000) 0.998 17.799 ( -0.968 0.000 0.000) 0.968 17.851 ( 1.166 0.000 0.000) 1.166 17.872 ( 0.207 0.000 0.000) 0.207 18.670 ( 1.473 0.000 0.000) 1.473 18.708 ( 1.588 0.000 0.000) 1.588 18.722 ( -0.457 0.000 0.000) 0.457 18.780 ( -2.183 0.000 0.000) 2.183 21.697 ( 0.674 0.000 0.000) 0.674 21.719 ( -0.452 0.000 0.000) 0.452 21.726 ( 0.020 0.000 0.000) 0.020 21.727 ( -0.044 0.000 0.000) 0.044 21.854 ( 0.936 0.000 0.000) 0.936 21.884 ( -0.139 0.000 0.000) 0.139 21.924 ( 1.930 0.000 0.000) 1.930 21.973 ( -0.850 0.000 0.000) 0.850 22.032 ( -0.029 0.000 0.000) 0.029 22.045 ( -0.563 0.000 0.000) 0.563 22.071 ( 0.780 0.000 0.000) 0.780 22.135 ( -2.234 0.000 0.000) 2.234 26.903 ( 1.322 0.000 0.000) 1.322 26.962 ( -1.459 0.000 0.000) 1.459 26.991 ( 0.017 0.000 0.000) 0.017 27.003 ( -0.519 0.000 0.000) 0.519 27.092 ( 2.673 0.000 0.000) 2.673 27.128 ( 2.938 0.000 0.000) 2.938 27.210 ( -2.881 0.000 0.000) 2.881 27.253 ( -2.979 0.000 0.000) 2.979 28.649 ( 1.144 0.000 0.000) 1.144 28.697 ( 0.954 0.000 0.000) 0.954 28.698 ( -1.264 0.000 0.000) 1.264 28.735 ( -0.862 0.000 0.000) 0.862 33.767 ( 4.473 0.000 0.000) 4.473 33.805 ( 4.157 0.000 0.000) 4.157 33.950 ( -4.047 0.000 0.000) 4.047 33.960 ( -3.451 0.000 0.000) 3.451 34.795 ( 4.296 0.000 0.000) 4.296 34.951 ( -3.212 0.000 0.000) 3.212 35.626 ( 0.709 0.000 0.000) 0.709 35.715 ( -3.415 0.000 0.000) 3.415 36.077 ( 0.407 0.000 0.000) 0.407 36.110 ( -1.152 0.000 0.000) 1.152 36.896 ( -0.697 0.000 0.000) 0.697 36.943 ( -3.110 0.000 0.000) 3.110 37.129 ( 1.338 0.000 0.000) 1.338 37.179 ( -0.984 0.000 0.000) 0.984 37.793 ( -0.127 0.000 0.000) 0.127 37.810 ( 0.126 0.000 0.000) 0.126 37.948 ( 8.524 0.000 0.000) 8.524 38.264 ( 1.353 0.000 0.000) 1.353 38.338 ( -10.849 0.000 0.000) 10.849 38.536 ( -8.595 0.000 0.000) 8.595 39.607 ( 18.602 0.000 0.000) 18.602 39.959 ( -0.957 0.000 0.000) 0.957 40.059 ( 4.621 0.000 0.000) 4.621 40.363 ( -8.541 0.000 0.000) 8.541 ======================= Grid point 3 (4/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.499 0.000 0.000) 0.499 0.986 ( 0.499 0.000 0.000) 0.499 1.044 ( -0.509 0.000 0.000) 0.509 1.044 ( 0.509 0.000 0.000) 0.509 1.317 ( -4.106 0.000 0.000) 4.106 1.317 ( 4.106 0.000 0.000) 4.106 1.362 ( -5.095 0.000 0.000) 5.095 1.362 ( 5.095 0.000 0.000) 5.095 1.685 ( -0.481 0.000 0.000) 0.481 1.685 ( 0.481 0.000 0.000) 0.481 1.731 ( -1.955 0.000 0.000) 1.955 1.731 ( 1.955 0.000 0.000) 1.955 1.746 ( -2.853 0.000 0.000) 2.853 1.746 ( 2.853 0.000 0.000) 2.853 1.826 ( -4.511 0.000 0.000) 4.511 1.826 ( 4.511 0.000 0.000) 4.511 2.037 ( -0.408 0.000 0.000) 0.408 2.037 ( 0.408 0.000 0.000) 0.408 2.181 ( -5.872 0.000 0.000) 5.872 2.181 ( 5.872 0.000 0.000) 5.872 2.186 ( -4.907 0.000 0.000) 4.907 2.186 ( 4.907 0.000 0.000) 4.907 2.359 ( -5.311 0.000 0.000) 5.311 2.359 ( 5.311 0.000 0.000) 5.311 2.468 ( -1.866 0.000 0.000) 1.866 2.468 ( 1.866 0.000 0.000) 1.866 2.488 ( -5.426 0.000 0.000) 5.426 2.488 ( 5.426 0.000 0.000) 5.426 2.638 ( -4.546 0.000 0.000) 4.546 2.638 ( 4.546 0.000 0.000) 4.546 2.698 ( -3.734 0.000 0.000) 3.734 2.698 ( 3.734 0.000 0.000) 3.734 2.925 ( -1.282 0.000 0.000) 1.282 2.925 ( 1.282 0.000 0.000) 1.282 3.077 ( -3.281 0.000 0.000) 3.281 3.077 ( 3.281 0.000 0.000) 3.281 3.089 ( -1.153 0.000 0.000) 1.153 3.089 ( 1.153 0.000 0.000) 1.153 3.270 ( -4.463 0.000 0.000) 4.463 3.270 ( 4.463 0.000 0.000) 4.463 3.298 ( -1.334 0.000 0.000) 1.334 3.298 ( 1.334 0.000 0.000) 1.334 3.429 ( -2.929 0.000 0.000) 2.929 3.429 ( 2.929 0.000 0.000) 2.929 3.521 ( -0.077 0.000 0.000) 0.077 3.521 ( 0.077 0.000 0.000) 0.077 3.664 ( -1.859 0.000 0.000) 1.859 3.664 ( 1.859 0.000 0.000) 1.859 3.722 ( -2.792 0.000 0.000) 2.792 3.722 ( 2.792 0.000 0.000) 2.792 4.055 ( -2.060 0.000 0.000) 2.060 4.055 ( 2.060 0.000 0.000) 2.060 4.188 ( -2.312 0.000 0.000) 2.312 4.188 ( 2.312 0.000 0.000) 2.312 4.229 ( -4.186 0.000 0.000) 4.186 4.229 ( 4.186 0.000 0.000) 4.186 4.422 ( -1.763 0.000 0.000) 1.763 4.422 ( 1.763 0.000 0.000) 1.763 4.624 ( -2.401 0.000 0.000) 2.401 4.624 ( 2.401 0.000 0.000) 2.401 4.715 ( -0.279 0.000 0.000) 0.279 4.715 ( 0.279 0.000 0.000) 0.279 4.893 ( -6.327 0.000 0.000) 6.327 4.893 ( 6.327 0.000 0.000) 6.327 4.975 ( -3.460 0.000 0.000) 3.460 4.975 ( 3.460 0.000 0.000) 3.460 5.165 ( -0.961 0.000 0.000) 0.961 5.165 ( 0.961 0.000 0.000) 0.961 5.341 ( -2.601 0.000 0.000) 2.601 5.341 ( 2.601 0.000 0.000) 2.601 5.528 ( -2.365 0.000 0.000) 2.365 5.528 ( 2.365 0.000 0.000) 2.365 5.760 ( -0.319 0.000 0.000) 0.319 5.760 ( 0.319 0.000 0.000) 0.319 5.899 ( -1.871 0.000 0.000) 1.871 5.899 ( 1.871 0.000 0.000) 1.871 5.955 ( -4.896 0.000 0.000) 4.896 5.955 ( 4.896 0.000 0.000) 4.896 6.208 ( -0.826 0.000 0.000) 0.826 6.208 ( 0.826 0.000 0.000) 0.826 6.344 ( -3.712 0.000 0.000) 3.712 6.344 ( 3.712 0.000 0.000) 3.712 6.382 ( -2.079 0.000 0.000) 2.079 6.382 ( 2.079 0.000 0.000) 2.079 6.617 ( -3.367 0.000 0.000) 3.367 6.617 ( 3.367 0.000 0.000) 3.367 6.697 ( -3.282 0.000 0.000) 3.282 6.697 ( 3.282 0.000 0.000) 3.282 6.755 ( -0.663 0.000 0.000) 0.663 6.755 ( 0.663 0.000 0.000) 0.663 7.019 ( -1.288 0.000 0.000) 1.288 7.019 ( 1.288 0.000 0.000) 1.288 7.102 ( -0.322 0.000 0.000) 0.322 7.102 ( 0.322 0.000 0.000) 0.322 7.205 ( -4.972 0.000 0.000) 4.972 7.205 ( 4.972 0.000 0.000) 4.972 7.254 ( -2.834 0.000 0.000) 2.834 7.254 ( 2.834 0.000 0.000) 2.834 7.548 ( -2.642 0.000 0.000) 2.642 7.548 ( 2.642 0.000 0.000) 2.642 7.732 ( -1.476 0.000 0.000) 1.476 7.732 ( 1.476 0.000 0.000) 1.476 7.765 ( -0.189 0.000 0.000) 0.189 7.765 ( 0.189 0.000 0.000) 0.189 8.029 ( -4.513 0.000 0.000) 4.513 8.029 ( 4.513 0.000 0.000) 4.513 8.178 ( -1.374 0.000 0.000) 1.374 8.178 ( 1.374 0.000 0.000) 1.374 8.434 ( -1.251 0.000 0.000) 1.251 8.434 ( 1.251 0.000 0.000) 1.251 8.560 ( -3.559 0.000 0.000) 3.559 8.560 ( 3.559 0.000 0.000) 3.559 8.700 ( -4.690 0.000 0.000) 4.690 8.700 ( 4.690 0.000 0.000) 4.690 9.066 ( -4.676 0.000 0.000) 4.676 9.066 ( 4.676 0.000 0.000) 4.676 9.448 ( -4.445 0.000 0.000) 4.445 9.448 ( 4.445 0.000 0.000) 4.445 9.590 ( -8.539 0.000 0.000) 8.539 9.590 ( 8.539 0.000 0.000) 8.539 10.024 ( -2.812 0.000 0.000) 2.812 10.024 ( 2.812 0.000 0.000) 2.812 10.166 ( -3.235 0.000 0.000) 3.235 10.166 ( 3.235 0.000 0.000) 3.235 10.632 ( -7.053 0.000 0.000) 7.053 10.632 ( 7.053 0.000 0.000) 7.053 10.862 ( -4.962 0.000 0.000) 4.962 10.862 ( 4.962 0.000 0.000) 4.962 11.462 ( -4.948 0.000 0.000) 4.948 11.462 ( 4.948 0.000 0.000) 4.948 11.794 ( -3.709 0.000 0.000) 3.709 11.794 ( 3.709 0.000 0.000) 3.709 16.441 ( -3.805 0.000 0.000) 3.805 16.441 ( 3.805 0.000 0.000) 3.805 16.473 ( -2.527 0.000 0.000) 2.527 16.473 ( 2.527 0.000 0.000) 2.527 16.519 ( -1.297 0.000 0.000) 1.297 16.519 ( 1.297 0.000 0.000) 1.297 16.565 ( -0.832 0.000 0.000) 0.832 16.565 ( 0.832 0.000 0.000) 0.832 17.151 ( -1.298 0.000 0.000) 1.298 17.151 ( 1.298 0.000 0.000) 1.298 17.184 ( -0.226 0.000 0.000) 0.226 17.184 ( 0.226 0.000 0.000) 0.226 17.571 ( -1.967 0.000 0.000) 1.967 17.571 ( 1.967 0.000 0.000) 1.967 17.625 ( -2.612 0.000 0.000) 2.612 17.625 ( 2.612 0.000 0.000) 2.612 17.780 ( -1.083 0.000 0.000) 1.083 17.780 ( 1.083 0.000 0.000) 1.083 17.868 ( -0.591 0.000 0.000) 0.591 17.868 ( 0.591 0.000 0.000) 0.591 18.701 ( -1.566 0.000 0.000) 1.566 18.701 ( 1.566 0.000 0.000) 1.566 18.741 ( -1.858 0.000 0.000) 1.858 18.741 ( 1.859 0.000 0.000) 1.859 21.709 ( -0.592 0.000 0.000) 0.592 21.709 ( 0.592 0.000 0.000) 0.592 21.727 ( -0.039 0.000 0.000) 0.039 21.727 ( 0.039 0.000 0.000) 0.039 21.873 ( -0.913 0.000 0.000) 0.913 21.873 ( 0.913 0.000 0.000) 0.913 21.955 ( -1.186 0.000 0.000) 1.186 21.955 ( 1.186 0.000 0.000) 1.186 22.035 ( -0.375 0.000 0.000) 0.375 22.035 ( 0.375 0.000 0.000) 0.375 22.095 ( -1.745 0.000 0.000) 1.745 22.095 ( 1.745 0.000 0.000) 1.745 26.932 ( -1.599 0.000 0.000) 1.599 26.932 ( 1.599 0.000 0.000) 1.599 26.995 ( -0.348 0.000 0.000) 0.348 26.995 ( 0.348 0.000 0.000) 0.348 27.150 ( -3.213 0.000 0.000) 3.213 27.150 ( 3.213 0.000 0.000) 3.213 27.190 ( -3.434 0.000 0.000) 3.434 27.190 ( 3.434 0.000 0.000) 3.434 28.673 ( -1.319 0.000 0.000) 1.319 28.673 ( 1.319 0.000 0.000) 1.319 28.717 ( -1.062 0.000 0.000) 1.062 28.717 ( 1.062 0.000 0.000) 1.062 33.861 ( -5.086 0.000 0.000) 5.086 33.861 ( 5.086 0.000 0.000) 5.086 33.886 ( -4.184 0.000 0.000) 4.184 33.886 ( 4.184 0.000 0.000) 4.184 34.879 ( -4.247 0.000 0.000) 4.247 34.879 ( 4.247 0.000 0.000) 4.247 35.656 ( -2.477 0.000 0.000) 2.477 35.656 ( 2.477 0.000 0.000) 2.477 36.090 ( -0.884 0.000 0.000) 0.884 36.090 ( 0.884 0.000 0.000) 0.884 36.899 ( -1.214 0.000 0.000) 1.214 36.899 ( 1.214 0.000 0.000) 1.214 37.156 ( -1.388 0.000 0.000) 1.388 37.156 ( 1.388 0.000 0.000) 1.388 37.798 ( -0.700 0.000 0.000) 0.700 37.798 ( 0.700 0.000 0.000) 0.700 38.132 ( -10.423 0.000 0.000) 10.423 38.132 ( 10.423 0.000 0.000) 10.423 38.368 ( -8.175 0.000 0.000) 8.175 38.368 ( 8.175 0.000 0.000) 8.175 39.878 ( -8.710 0.000 0.000) 8.710 39.878 ( 8.710 0.000 0.000) 8.710 40.184 ( -8.807 0.000 0.000) 8.807 40.184 ( 8.807 0.000 0.000) 8.807 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 19.748 0.000) 19.748 0.486 ( 0.000 23.166 0.000) 23.166 0.869 ( 0.000 23.586 0.000) 23.586 1.002 ( 0.000 4.802 0.000) 4.802 1.085 ( 0.000 17.601 0.000) 17.601 1.192 ( 0.000 1.309 0.000) 1.309 1.268 ( 0.000 -1.694 0.000) 1.694 1.507 ( 0.000 0.652 0.000) 0.652 1.529 ( 0.000 3.974 0.000) 3.974 1.619 ( 0.000 -3.468 0.000) 3.468 1.650 ( 0.000 3.423 0.000) 3.423 1.686 ( 0.000 4.533 0.000) 4.533 1.755 ( 0.000 1.384 0.000) 1.384 1.784 ( 0.000 0.968 0.000) 0.968 1.830 ( 0.000 -4.755 0.000) 4.755 1.872 ( 0.000 -0.321 0.000) 0.321 1.936 ( 0.000 2.325 0.000) 2.325 2.009 ( 0.000 -6.057 0.000) 6.057 2.026 ( 0.000 -1.253 0.000) 1.253 2.128 ( 0.000 -1.785 0.000) 1.785 2.230 ( 0.000 4.506 0.000) 4.506 2.254 ( 0.000 -3.516 0.000) 3.516 2.414 ( 0.000 3.515 0.000) 3.515 2.479 ( 0.000 5.090 0.000) 5.090 2.543 ( 0.000 4.610 0.000) 4.610 2.547 ( 0.000 -2.247 0.000) 2.247 2.636 ( 0.000 0.141 0.000) 0.141 2.672 ( 0.000 -0.251 0.000) 0.251 2.691 ( 0.000 -4.633 0.000) 4.633 2.749 ( 0.000 1.480 0.000) 1.480 2.798 ( 0.000 -0.345 0.000) 0.345 2.850 ( 0.000 2.773 0.000) 2.773 2.913 ( 0.000 -8.181 0.000) 8.181 2.979 ( 0.000 0.433 0.000) 0.433 3.046 ( 0.000 -4.170 0.000) 4.170 3.060 ( 0.000 -3.383 0.000) 3.383 3.067 ( 0.000 2.381 0.000) 2.381 3.076 ( 0.000 1.613 0.000) 1.613 3.155 ( 0.000 -0.345 0.000) 0.345 3.175 ( 0.000 2.369 0.000) 2.369 3.224 ( 0.000 3.491 0.000) 3.491 3.265 ( 0.000 9.187 0.000) 9.187 3.336 ( 0.000 -3.853 0.000) 3.853 3.376 ( 0.000 -3.777 0.000) 3.777 3.451 ( 0.000 -0.349 0.000) 0.349 3.500 ( 0.000 2.457 0.000) 2.457 3.648 ( 0.000 0.405 0.000) 0.405 3.738 ( 0.000 0.468 0.000) 0.468 3.745 ( 0.000 4.225 0.000) 4.225 3.864 ( 0.000 -1.137 0.000) 1.137 3.884 ( 0.000 -0.102 0.000) 0.102 4.051 ( 0.000 -1.436 0.000) 1.436 4.218 ( 0.000 -1.455 0.000) 1.455 4.245 ( 0.000 1.732 0.000) 1.732 4.365 ( 0.000 1.304 0.000) 1.304 4.408 ( 0.000 -6.118 0.000) 6.118 4.444 ( 0.000 -4.298 0.000) 4.298 4.486 ( 0.000 1.924 0.000) 1.924 4.511 ( 0.000 -2.908 0.000) 2.908 4.523 ( 0.000 3.554 0.000) 3.554 4.633 ( 0.000 0.037 0.000) 0.037 4.685 ( 0.000 4.481 0.000) 4.481 4.744 ( 0.000 -1.214 0.000) 1.214 4.842 ( 0.000 -1.208 0.000) 1.208 4.955 ( 0.000 -2.402 0.000) 2.402 4.999 ( 0.000 -7.474 0.000) 7.474 5.169 ( 0.000 1.576 0.000) 1.576 5.179 ( 0.000 -7.008 0.000) 7.008 5.340 ( 0.000 7.890 0.000) 7.890 5.422 ( 0.000 2.273 0.000) 2.273 5.558 ( 0.000 -0.823 0.000) 0.823 5.580 ( 0.000 -0.748 0.000) 0.748 5.714 ( 0.000 2.612 0.000) 2.612 5.729 ( 0.000 3.854 0.000) 3.854 5.921 ( 0.000 -2.433 0.000) 2.433 5.922 ( 0.000 -0.990 0.000) 0.990 6.003 ( 0.000 -8.784 0.000) 8.784 6.038 ( 0.000 -3.198 0.000) 3.198 6.106 ( 0.000 -8.319 0.000) 8.319 6.155 ( 0.000 -8.540 0.000) 8.540 6.173 ( 0.000 -1.477 0.000) 1.477 6.391 ( 0.000 -4.119 0.000) 4.119 6.404 ( 0.000 -12.400 0.000) 12.400 6.435 ( 0.000 -1.719 0.000) 1.719 6.531 ( 0.000 -2.136 0.000) 2.136 6.586 ( 0.000 4.430 0.000) 4.430 6.610 ( 0.000 5.417 0.000) 5.417 6.666 ( 0.000 -2.018 0.000) 2.018 6.804 ( 0.000 4.585 0.000) 4.585 6.846 ( 0.000 6.037 0.000) 6.037 6.955 ( 0.000 3.643 0.000) 3.643 6.991 ( 0.000 2.287 0.000) 2.287 7.031 ( 0.000 3.712 0.000) 3.712 7.116 ( 0.000 4.213 0.000) 4.213 7.130 ( 0.000 5.698 0.000) 5.698 7.136 ( 0.000 -1.825 0.000) 1.825 7.282 ( 0.000 -2.081 0.000) 2.081 7.461 ( 0.000 -8.405 0.000) 8.405 7.533 ( 0.000 -1.308 0.000) 1.308 7.588 ( 0.000 -6.469 0.000) 6.469 7.667 ( 0.000 -0.790 0.000) 0.790 7.698 ( 0.000 7.962 0.000) 7.962 7.704 ( 0.000 -1.042 0.000) 1.042 7.768 ( 0.000 2.473 0.000) 2.473 7.800 ( 0.000 -4.782 0.000) 4.782 7.957 ( 0.000 0.172 0.000) 0.172 8.046 ( 0.000 3.438 0.000) 3.438 8.148 ( 0.000 0.869 0.000) 0.869 8.421 ( 0.000 -5.025 0.000) 5.025 8.441 ( 0.000 -1.652 0.000) 1.652 8.580 ( 0.000 -0.230 0.000) 0.230 8.685 ( 0.000 -1.447 0.000) 1.447 8.886 ( 0.000 4.353 0.000) 4.353 8.974 ( 0.000 2.994 0.000) 2.994 9.071 ( 0.000 4.486 0.000) 4.486 9.219 ( 0.000 4.762 0.000) 4.762 9.300 ( 0.000 4.772 0.000) 4.772 9.303 ( 0.000 2.669 0.000) 2.669 9.626 ( 0.000 -0.265 0.000) 0.265 9.746 ( 0.000 -6.261 0.000) 6.261 9.964 ( 0.000 3.392 0.000) 3.392 10.119 ( 0.000 1.455 0.000) 1.455 10.272 ( 0.000 -2.151 0.000) 2.151 10.317 ( 0.000 1.683 0.000) 1.683 10.529 ( 0.000 -5.805 0.000) 5.805 10.631 ( 0.000 -9.030 0.000) 9.030 10.650 ( 0.000 3.699 0.000) 3.699 10.985 ( 0.000 0.203 0.000) 0.203 11.179 ( 0.000 4.288 0.000) 4.288 11.484 ( 0.000 4.251 0.000) 4.251 11.677 ( 0.000 5.630 0.000) 5.630 12.224 ( 0.000 -11.813 0.000) 11.813 16.274 ( 0.000 -3.288 0.000) 3.288 16.286 ( 0.000 -4.634 0.000) 4.634 16.494 ( 0.000 2.349 0.000) 2.349 16.526 ( 0.000 1.792 0.000) 1.792 16.559 ( 0.000 -2.357 0.000) 2.357 16.585 ( 0.000 -0.169 0.000) 0.169 16.641 ( 0.000 1.883 0.000) 1.883 16.681 ( 0.000 2.229 0.000) 2.229 17.099 ( 0.000 0.298 0.000) 0.298 17.184 ( 0.000 -0.716 0.000) 0.716 17.204 ( 0.000 -0.184 0.000) 0.184 17.208 ( 0.000 0.666 0.000) 0.666 17.487 ( 0.000 0.725 0.000) 0.725 17.494 ( 0.000 -0.033 0.000) 0.033 17.606 ( 0.000 -0.232 0.000) 0.232 17.669 ( 0.000 -1.092 0.000) 1.092 17.722 ( 0.000 -0.877 0.000) 0.877 17.774 ( 0.000 -3.155 0.000) 3.155 17.832 ( 0.000 0.233 0.000) 0.233 17.858 ( 0.000 -0.034 0.000) 0.034 18.674 ( 0.000 2.509 0.000) 2.509 18.724 ( 0.000 0.832 0.000) 0.832 18.745 ( 0.000 2.687 0.000) 2.687 18.836 ( 0.000 0.364 0.000) 0.364 21.681 ( 0.000 0.102 0.000) 0.102 21.697 ( 0.000 -0.295 0.000) 0.295 21.726 ( 0.000 -0.064 0.000) 0.064 21.729 ( 0.000 -0.113 0.000) 0.113 21.853 ( 0.000 0.098 0.000) 0.098 21.869 ( 0.000 -0.233 0.000) 0.233 21.880 ( 0.000 0.283 0.000) 0.283 21.929 ( 0.000 -1.021 0.000) 1.021 22.003 ( 0.000 0.706 0.000) 0.706 22.039 ( 0.000 0.399 0.000) 0.399 22.073 ( 0.000 -0.559 0.000) 0.559 22.095 ( 0.000 -0.643 0.000) 0.643 26.840 ( 0.000 -2.118 0.000) 2.118 26.915 ( 0.000 -3.477 0.000) 3.477 27.027 ( 0.000 1.185 0.000) 1.185 27.029 ( 0.000 -0.521 0.000) 0.521 27.073 ( 0.000 1.541 0.000) 1.541 27.095 ( 0.000 4.270 0.000) 4.270 27.242 ( 0.000 -2.257 0.000) 2.257 27.305 ( 0.000 -1.037 0.000) 1.037 28.634 ( 0.000 0.508 0.000) 0.508 28.673 ( 0.000 -0.329 0.000) 0.329 28.726 ( 0.000 0.496 0.000) 0.496 28.753 ( 0.000 -0.049 0.000) 0.049 33.687 ( 0.000 1.522 0.000) 1.522 33.694 ( 0.000 1.618 0.000) 1.618 34.128 ( 0.000 7.943 0.000) 7.943 34.584 ( 0.000 -5.986 0.000) 5.986 34.829 ( 0.000 2.383 0.000) 2.383 34.880 ( 0.000 -2.951 0.000) 2.951 35.124 ( 0.000 5.380 0.000) 5.380 35.726 ( 0.000 -6.921 0.000) 6.921 36.077 ( 0.000 0.482 0.000) 0.482 36.115 ( 0.000 -1.490 0.000) 1.490 36.828 ( 0.000 1.184 0.000) 1.184 37.124 ( 0.000 -0.499 0.000) 0.499 37.247 ( 0.000 -3.187 0.000) 3.187 37.324 ( 0.000 10.281 0.000) 10.281 37.689 ( 0.000 -3.138 0.000) 3.138 37.859 ( 0.000 2.113 0.000) 2.113 38.023 ( 0.000 6.279 0.000) 6.279 38.269 ( 0.000 4.738 0.000) 4.738 38.718 ( 0.000 -1.214 0.000) 1.214 38.911 ( 0.000 -5.346 0.000) 5.346 38.950 ( 0.000 2.692 0.000) 2.692 39.467 ( 0.000 -5.693 0.000) 5.693 40.539 ( 0.000 1.159 0.000) 1.159 40.726 ( 0.000 -3.014 0.000) 3.014 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 10.177 13.290 0.000) 16.740 0.591 ( 13.233 14.760 0.000) 19.824 0.984 ( 2.906 4.236 0.000) 5.137 1.094 ( 4.482 6.415 0.000) 7.826 1.152 ( 3.776 6.748 0.000) 7.732 1.183 ( 1.543 1.250 0.000) 1.986 1.309 ( 10.570 10.947 0.000) 15.218 1.505 ( 3.209 0.674 0.000) 3.279 1.603 ( 2.365 0.065 0.000) 2.366 1.623 ( 0.458 -1.582 0.000) 1.647 1.669 ( -3.937 1.558 0.000) 4.234 1.702 ( 1.028 1.757 0.000) 2.035 1.739 ( 2.700 1.996 0.000) 3.357 1.769 ( 1.519 2.968 0.000) 3.335 1.816 ( -1.318 -2.619 0.000) 2.932 1.869 ( -1.367 0.454 0.000) 1.440 1.944 ( 1.275 -1.192 0.000) 1.745 2.017 ( 1.296 -3.729 0.000) 3.948 2.085 ( 3.483 1.185 0.000) 3.679 2.146 ( 1.712 -0.844 0.000) 1.909 2.207 ( -0.579 1.048 0.000) 1.197 2.262 ( 0.357 -0.279 0.000) 0.453 2.354 ( -4.882 2.915 0.000) 5.686 2.471 ( -1.518 6.471 0.000) 6.647 2.534 ( -4.101 2.623 0.000) 4.868 2.569 ( 1.374 -0.819 0.000) 1.600 2.584 ( -1.812 0.968 0.000) 2.054 2.640 ( -3.287 1.366 0.000) 3.560 2.689 ( -2.230 -1.898 0.000) 2.928 2.711 ( -1.079 -3.694 0.000) 3.848 2.786 ( -1.320 2.258 0.000) 2.616 2.864 ( 0.230 -0.145 0.000) 0.272 2.885 ( -2.124 -6.024 0.000) 6.387 2.913 ( -4.013 1.428 0.000) 4.260 3.019 ( -2.507 -1.001 0.000) 2.699 3.038 ( -0.840 0.796 0.000) 1.158 3.083 ( 1.697 -0.464 0.000) 1.759 3.124 ( -1.124 2.890 0.000) 3.101 3.184 ( 1.290 -1.575 0.000) 2.036 3.187 ( 2.736 -2.817 0.000) 3.926 3.222 ( 1.503 0.936 0.000) 1.770 3.286 ( 1.105 1.658 0.000) 1.992 3.340 ( 1.908 -1.760 0.000) 2.596 3.383 ( 0.993 -3.736 0.000) 3.866 3.490 ( -0.480 -0.008 0.000) 0.480 3.509 ( 3.581 3.227 0.000) 4.820 3.639 ( -0.905 -1.058 0.000) 1.393 3.714 ( -1.547 2.788 0.000) 3.188 3.732 ( -2.753 2.075 0.000) 3.448 3.758 ( -1.691 2.790 0.000) 3.263 4.011 ( 6.580 1.274 0.000) 6.702 4.100 ( 4.047 -1.464 0.000) 4.303 4.168 ( -4.590 -0.388 0.000) 4.606 4.234 ( -0.878 1.968 0.000) 2.155 4.309 ( -0.506 0.551 0.000) 0.749 4.389 ( -4.076 1.524 0.000) 4.351 4.422 ( -3.229 0.441 0.000) 3.259 4.481 ( -2.258 -4.210 0.000) 4.778 4.516 ( 3.105 -2.184 0.000) 3.796 4.590 ( 4.322 -1.854 0.000) 4.703 4.654 ( 0.271 1.754 0.000) 1.774 4.704 ( 3.605 1.417 0.000) 3.873 4.743 ( 1.530 0.385 0.000) 1.577 4.835 ( -0.018 -2.389 0.000) 2.389 4.974 ( 1.278 -4.038 0.000) 4.235 5.083 ( 2.556 -4.766 0.000) 5.409 5.153 ( 0.644 -0.644 0.000) 0.910 5.190 ( 0.557 -1.179 0.000) 1.304 5.376 ( 3.724 5.028 0.000) 6.257 5.454 ( -3.794 -1.186 0.000) 3.975 5.466 ( 1.622 -0.597 0.000) 1.729 5.608 ( -1.959 2.033 0.000) 2.823 5.684 ( -6.272 3.699 0.000) 7.281 5.726 ( 2.002 4.702 0.000) 5.110 5.828 ( -2.010 -3.511 0.000) 4.046 5.961 ( -1.570 -7.823 0.000) 7.979 6.016 ( 0.143 -6.528 0.000) 6.530 6.061 ( 3.319 -4.899 0.000) 5.918 6.085 ( -4.361 1.251 0.000) 4.536 6.169 ( 4.450 -7.162 0.000) 8.432 6.223 ( 1.282 -7.969 0.000) 8.072 6.295 ( -2.306 -0.431 0.000) 2.346 6.407 ( -1.068 -3.043 0.000) 3.225 6.490 ( -0.821 -6.599 0.000) 6.650 6.536 ( -4.843 -0.146 0.000) 4.846 6.552 ( 4.089 -2.532 0.000) 4.809 6.604 ( 1.249 2.507 0.000) 2.801 6.688 ( 1.752 -6.871 0.000) 7.091 6.809 ( -0.549 3.222 0.000) 3.268 6.889 ( -4.521 2.991 0.000) 5.421 6.918 ( -2.995 3.938 0.000) 4.948 6.942 ( -0.762 2.451 0.000) 2.567 7.019 ( 2.313 1.108 0.000) 2.565 7.096 ( 0.451 -0.310 0.000) 0.548 7.180 ( 3.764 4.264 0.000) 5.688 7.195 ( 3.994 6.108 0.000) 7.298 7.293 ( -0.061 -0.930 0.000) 0.932 7.369 ( -5.555 -2.979 0.000) 6.304 7.515 ( -2.997 -3.778 0.000) 4.823 7.561 ( -0.715 -5.138 0.000) 5.187 7.658 ( -1.005 -2.283 0.000) 2.495 7.718 ( 1.385 1.563 0.000) 2.089 7.763 ( 0.775 -1.462 0.000) 1.654 7.822 ( 5.583 0.511 0.000) 5.606 7.878 ( 5.661 -3.683 0.000) 6.754 7.949 ( -0.223 1.143 0.000) 1.164 8.064 ( 2.041 2.051 0.000) 2.893 8.170 ( 1.665 1.144 0.000) 2.020 8.411 ( -0.077 -3.622 0.000) 3.623 8.468 ( 1.703 -2.510 0.000) 3.033 8.580 ( 0.088 1.368 0.000) 1.371 8.670 ( -1.649 -1.122 0.000) 1.995 8.853 ( -3.805 5.805 0.000) 6.941 8.922 ( -6.293 10.078 0.000) 11.882 9.003 ( 0.547 2.397 0.000) 2.459 9.241 ( -0.195 3.818 0.000) 3.823 9.346 ( 3.286 4.642 0.000) 5.688 9.366 ( 5.446 4.359 0.000) 6.975 9.564 ( -1.030 7.575 0.000) 7.645 9.801 ( -0.366 -12.406 0.000) 12.411 9.949 ( -0.567 3.236 0.000) 3.285 10.110 ( -0.669 1.352 0.000) 1.509 10.206 ( -4.226 2.895 0.000) 5.123 10.315 ( -1.750 -0.555 0.000) 1.835 10.485 ( -1.725 -3.022 0.000) 3.480 10.560 ( 0.643 -2.428 0.000) 2.512 10.753 ( 1.324 -7.985 0.000) 8.094 10.952 ( -3.850 -3.965 0.000) 5.526 11.268 ( 7.620 3.622 0.000) 8.437 11.520 ( 2.936 5.034 0.000) 5.828 11.684 ( 0.736 3.347 0.000) 3.427 12.054 ( -11.281 -2.345 0.000) 11.522 16.286 ( 1.249 -3.457 0.000) 3.676 16.302 ( 1.636 -4.345 0.000) 4.642 16.494 ( -0.536 0.778 0.000) 0.945 16.522 ( -0.163 1.504 0.000) 1.513 16.536 ( -2.560 -2.430 0.000) 3.530 16.575 ( -0.034 0.533 0.000) 0.534 16.632 ( -0.634 2.219 0.000) 2.308 16.671 ( -1.309 2.712 0.000) 3.012 17.108 ( 0.851 0.229 0.000) 0.881 17.185 ( -0.229 -1.198 0.000) 1.219 17.195 ( -0.603 0.602 0.000) 0.852 17.202 ( -0.451 0.463 0.000) 0.646 17.509 ( 1.976 0.757 0.000) 2.116 17.518 ( 2.014 0.375 0.000) 2.048 17.614 ( 0.473 -0.025 0.000) 0.474 17.673 ( 0.202 -0.216 0.000) 0.296 17.729 ( 0.641 -0.862 0.000) 1.074 17.775 ( -0.010 -2.841 0.000) 2.841 17.831 ( 0.369 -0.072 0.000) 0.376 17.863 ( 0.369 -0.182 0.000) 0.412 18.674 ( 0.050 2.034 0.000) 2.035 18.703 ( -0.936 1.577 0.000) 1.834 18.738 ( -0.121 1.655 0.000) 1.660 18.820 ( -1.650 0.126 0.000) 1.654 21.685 ( 0.475 0.062 0.000) 0.479 21.711 ( 0.535 -0.861 0.000) 1.014 21.725 ( -0.041 -0.058 0.000) 0.071 21.728 ( -0.123 -0.107 0.000) 0.163 21.850 ( 0.184 0.587 0.000) 0.615 21.883 ( 0.803 -0.108 0.000) 0.810 21.886 ( 1.019 0.052 0.000) 1.021 21.970 ( 1.052 -2.598 0.000) 2.802 22.010 ( 0.892 -0.553 0.000) 1.049 22.042 ( 0.321 0.171 0.000) 0.363 22.059 ( -0.790 -0.399 0.000) 0.885 22.111 ( 0.669 -2.043 0.000) 2.149 26.837 ( -0.176 -2.689 0.000) 2.694 26.913 ( -0.258 -4.003 0.000) 4.012 26.987 ( -2.680 -1.122 0.000) 2.906 27.026 ( -1.497 -1.224 0.000) 1.933 27.092 ( 2.179 3.247 0.000) 3.910 27.127 ( 2.723 4.290 0.000) 5.082 27.245 ( 0.098 -0.839 0.000) 0.844 27.299 ( -0.552 -0.114 0.000) 0.563 28.639 ( 0.598 0.641 0.000) 0.877 28.684 ( 0.789 -0.221 0.000) 0.820 28.720 ( -0.619 0.395 0.000) 0.734 28.747 ( -0.505 -0.052 0.000) 0.508 33.722 ( 3.155 1.932 0.000) 3.699 33.733 ( 4.001 1.461 0.000) 4.259 34.100 ( -2.831 7.248 0.000) 7.781 34.312 ( -15.376 11.185 0.000) 19.014 34.742 ( 1.649 2.479 0.000) 2.978 34.977 ( -0.696 -2.426 0.000) 2.524 35.343 ( 11.259 -10.773 0.000) 15.583 35.706 ( -2.201 -7.019 0.000) 7.356 36.076 ( -0.053 0.398 0.000) 0.402 36.110 ( -0.510 -1.255 0.000) 1.355 36.835 ( 0.546 0.003 0.000) 0.546 37.087 ( -4.099 -1.696 0.000) 4.436 37.217 ( -0.655 5.620 0.000) 5.658 37.337 ( 0.028 9.621 0.000) 9.621 37.731 ( 3.665 -3.924 0.000) 5.369 37.847 ( -2.188 1.104 0.000) 2.450 37.966 ( -0.575 12.131 0.000) 12.145 38.242 ( -2.735 -0.028 0.000) 2.735 38.662 ( -13.489 3.298 0.000) 13.886 38.678 ( -5.572 -1.388 0.000) 5.742 39.213 ( 18.326 -0.524 0.000) 18.333 39.617 ( 10.627 -11.016 0.000) 15.306 40.378 ( -16.784 8.504 0.000) 18.816 40.515 ( -7.435 2.266 0.000) 7.773 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 13.448 2.127 0.000) 13.615 0.894 ( 16.257 7.612 0.000) 17.951 1.046 ( 3.584 0.317 0.000) 3.598 1.083 ( -2.072 2.582 0.000) 3.311 1.158 ( -2.012 -0.747 0.000) 2.146 1.244 ( 6.547 3.405 0.000) 7.380 1.521 ( -9.210 -1.157 0.000) 9.282 1.541 ( -1.262 -0.580 0.000) 1.388 1.606 ( 3.039 2.255 0.000) 3.784 1.624 ( 6.098 1.960 0.000) 6.405 1.646 ( 5.079 0.664 0.000) 5.122 1.719 ( 1.670 1.036 0.000) 1.965 1.774 ( 0.276 -3.735 0.000) 3.745 1.806 ( -2.450 3.764 0.000) 4.491 1.848 ( 1.816 3.707 0.000) 4.128 1.877 ( 6.008 -1.061 0.000) 6.101 1.931 ( -2.064 -1.188 0.000) 2.381 2.068 ( -1.803 2.149 0.000) 2.805 2.122 ( 7.884 -0.664 0.000) 7.911 2.160 ( 0.042 0.285 0.000) 0.288 2.229 ( -1.486 2.198 0.000) 2.653 2.258 ( 0.353 -3.582 0.000) 3.599 2.319 ( -4.603 7.849 0.000) 9.099 2.353 ( 1.189 1.781 0.000) 2.141 2.475 ( -3.152 -1.043 0.000) 3.320 2.523 ( -5.329 -1.357 0.000) 5.499 2.567 ( -2.889 5.216 0.000) 5.962 2.597 ( 0.544 0.529 0.000) 0.758 2.633 ( -3.449 3.066 0.000) 4.615 2.692 ( -3.229 -3.634 0.000) 4.861 2.743 ( -1.431 5.243 0.000) 5.434 2.821 ( -3.736 0.322 0.000) 3.750 2.867 ( -0.382 -7.677 0.000) 7.687 2.874 ( -0.179 -1.101 0.000) 1.115 2.992 ( 0.222 -0.580 0.000) 0.621 3.027 ( 0.044 0.407 0.000) 0.410 3.101 ( 0.503 0.256 0.000) 0.564 3.139 ( 2.657 2.304 0.000) 3.517 3.205 ( 0.399 -0.972 0.000) 1.051 3.234 ( 1.531 -2.746 0.000) 3.144 3.243 ( 3.265 -2.044 0.000) 3.852 3.318 ( 0.078 -2.981 0.000) 2.982 3.348 ( -3.614 -2.371 0.000) 4.322 3.390 ( 0.007 -3.077 0.000) 3.077 3.496 ( 3.641 -0.533 0.000) 3.680 3.579 ( 3.160 3.255 0.000) 4.537 3.633 ( 1.247 -2.142 0.000) 2.479 3.692 ( -0.919 2.106 0.000) 2.298 3.706 ( 0.114 4.172 0.000) 4.174 3.750 ( -1.522 2.488 0.000) 2.916 4.084 ( -0.300 1.073 0.000) 1.114 4.148 ( 4.357 1.803 0.000) 4.715 4.172 ( 1.933 6.642 0.000) 6.917 4.218 ( 0.463 2.134 0.000) 2.184 4.308 ( -4.136 3.719 0.000) 5.562 4.336 ( 0.105 3.470 0.000) 3.472 4.364 ( 0.521 -1.506 0.000) 1.593 4.430 ( -2.338 -2.046 0.000) 3.107 4.579 ( 1.809 -1.923 0.000) 2.640 4.611 ( 0.316 -0.497 0.000) 0.589 4.649 ( 0.116 -3.044 0.000) 3.046 4.776 ( 1.573 0.455 0.000) 1.637 4.821 ( 1.070 -1.839 0.000) 2.128 4.853 ( 5.426 -0.517 0.000) 5.450 4.999 ( 1.467 -3.296 0.000) 3.608 5.051 ( -2.207 -2.062 0.000) 3.020 5.130 ( -3.642 1.921 0.000) 4.118 5.184 ( -3.104 1.569 0.000) 3.478 5.349 ( -3.301 -0.596 0.000) 3.354 5.461 ( 2.049 0.681 0.000) 2.160 5.490 ( -7.712 -1.293 0.000) 7.820 5.539 ( -2.233 -0.622 0.000) 2.318 5.625 ( 6.406 -0.237 0.000) 6.411 5.762 ( -2.417 1.114 0.000) 2.661 5.853 ( 7.233 2.088 0.000) 7.528 5.930 ( -1.596 -3.507 0.000) 3.853 5.976 ( -0.620 -1.201 0.000) 1.351 6.032 ( -1.277 -1.703 0.000) 2.128 6.133 ( 3.038 -4.028 0.000) 5.046 6.198 ( -0.626 -4.503 0.000) 4.547 6.223 ( -0.404 -3.077 0.000) 3.103 6.345 ( 2.860 -0.703 0.000) 2.945 6.366 ( -3.085 -3.110 0.000) 4.381 6.438 ( -3.643 -1.688 0.000) 4.015 6.510 ( 1.747 -8.473 0.000) 8.652 6.564 ( -0.311 -0.425 0.000) 0.527 6.631 ( 1.013 0.317 0.000) 1.062 6.735 ( -3.158 -4.097 0.000) 5.173 6.754 ( -3.327 -0.137 0.000) 3.330 6.791 ( -2.330 -6.119 0.000) 6.548 6.826 ( 0.600 -3.776 0.000) 3.823 7.000 ( 1.637 0.272 0.000) 1.659 7.052 ( 0.953 1.815 0.000) 2.050 7.121 ( -0.452 1.591 0.000) 1.654 7.211 ( 0.566 1.998 0.000) 2.077 7.253 ( 2.090 3.506 0.000) 4.082 7.283 ( -0.899 2.030 0.000) 2.220 7.316 ( 0.108 1.825 0.000) 1.829 7.470 ( -1.497 -4.014 0.000) 4.285 7.520 ( -3.581 -6.383 0.000) 7.319 7.659 ( 2.237 -1.648 0.000) 2.779 7.748 ( 1.920 -0.921 0.000) 2.129 7.776 ( -0.235 -0.539 0.000) 0.588 7.844 ( -2.638 1.913 0.000) 3.259 7.958 ( 3.804 0.292 0.000) 3.815 7.994 ( 2.723 -3.087 0.000) 4.116 8.116 ( 2.993 1.675 0.000) 3.430 8.180 ( -0.539 0.976 0.000) 1.115 8.442 ( 3.090 -0.130 0.000) 3.093 8.492 ( 1.077 -0.463 0.000) 1.172 8.578 ( -0.739 2.360 0.000) 2.473 8.621 ( -3.311 -0.522 0.000) 3.352 8.779 ( -2.012 10.555 0.000) 10.746 8.841 ( -3.246 6.196 0.000) 6.995 9.033 ( 2.397 2.574 0.000) 3.517 9.199 ( -4.418 3.335 0.000) 5.535 9.422 ( 5.246 5.540 0.000) 7.629 9.473 ( 5.546 4.003 0.000) 6.840 9.586 ( 1.274 6.912 0.000) 7.029 9.713 ( -6.620 -5.935 0.000) 8.891 9.981 ( 3.312 2.013 0.000) 3.876 10.096 ( -1.168 1.639 0.000) 2.012 10.149 ( -1.462 2.241 0.000) 2.676 10.250 ( -4.612 -0.170 0.000) 4.615 10.487 ( 2.236 -3.386 0.000) 4.057 10.588 ( 0.785 -7.316 0.000) 7.358 10.750 ( -0.331 -7.345 0.000) 7.353 10.857 ( -5.416 -5.789 0.000) 7.928 11.416 ( 7.294 4.139 0.000) 8.386 11.563 ( 0.750 6.441 0.000) 6.484 11.711 ( 2.357 -0.983 0.000) 2.554 11.885 ( -6.710 -1.334 0.000) 6.841 16.323 ( 2.528 -3.551 0.000) 4.359 16.346 ( 2.889 -4.114 0.000) 5.027 16.454 ( -3.425 -2.786 0.000) 4.415 16.476 ( -3.220 -2.987 0.000) 4.392 16.540 ( 1.607 2.696 0.000) 3.139 16.585 ( 0.903 2.165 0.000) 2.346 16.614 ( -1.336 2.586 0.000) 2.911 16.637 ( -1.849 2.873 0.000) 3.417 17.128 ( 1.172 0.122 0.000) 1.178 17.170 ( -1.011 -0.640 0.000) 1.197 17.190 ( -0.067 0.599 0.000) 0.603 17.195 ( -0.318 0.398 0.000) 0.510 17.548 ( 1.917 1.169 0.000) 2.246 17.563 ( 2.267 -0.196 0.000) 2.275 17.619 ( 0.243 1.423 0.000) 1.443 17.668 ( -0.886 0.890 0.000) 1.256 17.745 ( 0.985 -1.044 0.000) 1.435 17.773 ( -0.244 -1.995 0.000) 2.010 17.845 ( 0.922 -0.674 0.000) 1.142 17.867 ( -0.024 -0.503 0.000) 0.503 18.682 ( 0.803 0.902 0.000) 1.207 18.703 ( 0.461 0.080 0.000) 0.468 18.734 ( -0.234 0.871 0.000) 0.901 18.780 ( -2.232 -0.099 0.000) 2.234 21.696 ( 0.616 -0.017 0.000) 0.617 21.713 ( -0.156 -0.474 0.000) 0.499 21.725 ( -0.028 -0.092 0.000) 0.097 21.726 ( -0.056 -0.119 0.000) 0.132 21.862 ( 0.898 0.629 0.000) 1.096 21.888 ( -0.030 0.407 0.000) 0.408 21.918 ( 1.842 -0.541 0.000) 1.920 21.967 ( -0.720 -0.797 0.000) 1.074 22.022 ( 0.275 -0.822 0.000) 0.867 22.039 ( -0.682 -0.499 0.000) 0.845 22.060 ( 0.822 -0.615 0.000) 1.026 22.106 ( -1.071 -1.822 0.000) 2.113 26.842 ( 0.826 -3.685 0.000) 3.777 26.905 ( -1.030 -4.706 0.000) 4.817 26.940 ( -1.451 -2.455 0.000) 2.852 26.985 ( -2.390 -2.697 0.000) 3.603 27.146 ( 3.167 4.051 0.000) 5.142 27.185 ( 3.131 4.269 0.000) 5.295 27.237 ( -1.062 1.715 0.000) 2.017 27.281 ( -1.488 1.802 0.000) 2.337 28.656 ( 1.122 0.651 0.000) 1.297 28.698 ( 0.208 -0.071 0.000) 0.220 28.705 ( -0.425 0.608 0.000) 0.742 28.735 ( -0.780 -0.065 0.000) 0.783 33.805 ( 5.308 3.101 0.000) 6.147 33.828 ( 5.594 2.631 0.000) 6.182 34.027 ( -4.600 5.825 0.000) 7.423 34.097 ( -8.467 9.339 0.000) 12.606 34.799 ( 3.733 0.865 0.000) 3.832 34.939 ( -2.895 -1.016 0.000) 3.068 35.481 ( 4.780 -9.598 0.000) 10.723 35.643 ( -4.042 -6.962 0.000) 8.050 36.077 ( 0.126 0.087 0.000) 0.153 36.097 ( -0.796 -0.809 0.000) 1.136 36.851 ( 1.400 -0.516 0.000) 1.492 36.990 ( -5.405 -0.311 0.000) 5.414 37.234 ( 1.894 8.472 0.000) 8.681 37.319 ( -1.767 10.856 0.000) 10.999 37.783 ( 0.811 -3.150 0.000) 3.253 37.812 ( -0.848 0.167 0.000) 0.864 38.020 ( 5.580 7.567 0.000) 9.402 38.239 ( 3.285 0.801 0.000) 3.381 38.406 ( -12.032 3.501 0.000) 12.531 38.549 ( -8.401 0.113 0.000) 8.402 39.572 ( 17.435 -2.749 0.000) 17.650 39.787 ( 6.404 -9.810 0.000) 11.715 40.164 ( -5.500 4.299 0.000) 6.981 40.356 ( -9.709 -1.004 0.000) 9.761 ======================= Grid point 10 (8/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -6.528 -0.271 0.000) 6.534 0.973 ( 6.528 -0.271 0.000) 6.534 1.088 ( -2.978 2.132 0.000) 3.662 1.088 ( 2.978 2.132 0.000) 3.662 1.279 ( -12.889 0.618 0.000) 12.904 1.279 ( 12.889 0.618 0.000) 12.904 1.409 ( -8.851 2.279 0.000) 9.140 1.409 ( 8.851 2.279 0.000) 9.140 1.667 ( -3.243 -0.919 0.000) 3.371 1.667 ( 3.243 -0.919 0.000) 3.371 1.723 ( -4.772 1.283 0.000) 4.942 1.723 ( 4.772 1.283 0.000) 4.942 1.802 ( -3.456 -0.117 0.000) 3.458 1.802 ( 3.456 -0.117 0.000) 3.458 1.852 ( -5.437 1.697 0.000) 5.695 1.852 ( 5.437 1.697 0.000) 5.695 1.999 ( -5.001 -1.804 0.000) 5.316 1.999 ( 5.001 -1.804 0.000) 5.316 2.161 ( -2.348 -1.206 0.000) 2.640 2.161 ( 2.348 -1.206 0.000) 2.640 2.265 ( -0.604 3.640 0.000) 3.690 2.265 ( 0.604 3.640 0.000) 3.690 2.344 ( -8.668 0.633 0.000) 8.691 2.344 ( 8.668 0.633 0.000) 8.691 2.451 ( -1.878 0.381 0.000) 1.916 2.451 ( 1.878 0.381 0.000) 1.916 2.549 ( -2.834 0.295 0.000) 2.849 2.549 ( 2.834 0.295 0.000) 2.849 2.617 ( -0.845 2.402 0.000) 2.546 2.617 ( 0.845 2.402 0.000) 2.546 2.759 ( -1.831 4.836 0.000) 5.171 2.759 ( 1.831 4.836 0.000) 5.171 2.870 ( -0.076 -4.499 0.000) 4.500 2.870 ( 0.076 -4.499 0.000) 4.500 3.016 ( -0.395 -2.275 0.000) 2.309 3.016 ( 0.395 -2.275 0.000) 2.309 3.141 ( -1.037 0.711 0.000) 1.257 3.141 ( 1.037 0.711 0.000) 1.257 3.223 ( -0.596 -3.959 0.000) 4.004 3.223 ( 0.596 -3.959 0.000) 4.004 3.299 ( -0.925 -0.317 0.000) 0.977 3.299 ( 0.925 -0.317 0.000) 0.977 3.343 ( -3.570 -3.036 0.000) 4.686 3.343 ( 3.570 -3.036 0.000) 4.686 3.597 ( -1.439 2.279 0.000) 2.695 3.597 ( 1.439 2.279 0.000) 2.695 3.674 ( -0.233 -0.244 0.000) 0.337 3.674 ( 0.233 -0.244 0.000) 0.337 3.700 ( -0.741 1.994 0.000) 2.127 3.700 ( 0.741 1.994 0.000) 2.127 4.114 ( -1.342 3.273 0.000) 3.537 4.114 ( 1.342 3.273 0.000) 3.537 4.240 ( -1.850 3.790 0.000) 4.218 4.240 ( 1.850 3.790 0.000) 4.218 4.289 ( -2.710 4.917 0.000) 5.615 4.289 ( 2.710 4.917 0.000) 5.615 4.398 ( -0.185 -1.019 0.000) 1.035 4.398 ( 0.185 -1.019 0.000) 1.035 4.606 ( -2.791 -0.985 0.000) 2.960 4.606 ( 2.791 -0.985 0.000) 2.960 4.702 ( -6.157 -3.329 0.000) 7.000 4.702 ( 6.157 -3.329 0.000) 7.000 4.886 ( -1.303 -0.589 0.000) 1.430 4.886 ( 1.303 -0.589 0.000) 1.430 5.038 ( -3.303 4.923 0.000) 5.928 5.038 ( 3.303 4.923 0.000) 5.928 5.096 ( -3.146 -2.275 0.000) 3.883 5.096 ( 3.146 -2.275 0.000) 3.883 5.350 ( -3.841 -0.782 0.000) 3.919 5.350 ( 3.841 -0.782 0.000) 3.919 5.501 ( -1.248 -1.693 0.000) 2.104 5.501 ( 1.248 -1.693 0.000) 2.104 5.709 ( -1.813 -2.304 0.000) 2.932 5.709 ( 1.813 -2.304 0.000) 2.932 5.959 ( -0.221 0.253 0.000) 0.336 5.959 ( 0.221 0.253 0.000) 0.336 5.996 ( -1.047 3.468 0.000) 3.623 5.996 ( 1.047 3.468 0.000) 3.623 6.173 ( -0.693 -4.428 0.000) 4.481 6.173 ( 0.693 -4.428 0.000) 4.481 6.243 ( -2.298 -5.162 0.000) 5.651 6.243 ( 2.298 -5.162 0.000) 5.651 6.397 ( -0.350 1.122 0.000) 1.175 6.397 ( 0.350 1.122 0.000) 1.175 6.569 ( -1.322 -4.758 0.000) 4.938 6.569 ( 1.322 -4.758 0.000) 4.938 6.649 ( -3.056 -2.750 0.000) 4.111 6.649 ( 3.056 -2.750 0.000) 4.111 6.724 ( -1.587 -3.236 0.000) 3.604 6.724 ( 1.587 -3.236 0.000) 3.604 6.948 ( -5.687 -8.239 0.000) 10.011 6.948 ( 5.687 -8.239 0.000) 10.011 7.081 ( -0.658 3.134 0.000) 3.202 7.081 ( 0.658 3.134 0.000) 3.202 7.242 ( -1.296 3.125 0.000) 3.383 7.242 ( 1.296 3.125 0.000) 3.383 7.307 ( -1.858 2.386 0.000) 3.024 7.307 ( 1.858 2.386 0.000) 3.024 7.464 ( -1.161 -4.916 0.000) 5.051 7.464 ( 1.161 -4.916 0.000) 5.051 7.730 ( -4.143 -0.927 0.000) 4.245 7.730 ( 4.143 -0.927 0.000) 4.245 7.792 ( -1.176 0.875 0.000) 1.466 7.792 ( 1.176 0.875 0.000) 1.466 8.007 ( -0.225 -1.856 0.000) 1.870 8.007 ( 0.225 -1.856 0.000) 1.870 8.162 ( -0.283 1.759 0.000) 1.782 8.162 ( 0.283 1.759 0.000) 1.782 8.501 ( -1.614 2.765 0.000) 3.201 8.501 ( 1.614 2.765 0.000) 3.201 8.564 ( -1.170 0.006 0.000) 1.170 8.564 ( 1.170 0.006 0.000) 1.170 8.786 ( -0.687 7.645 0.000) 7.675 8.786 ( 0.687 7.645 0.000) 7.675 9.102 ( -1.489 2.780 0.000) 3.153 9.102 ( 1.489 2.780 0.000) 3.153 9.525 ( -0.535 4.447 0.000) 4.479 9.525 ( 0.535 4.447 0.000) 4.479 9.603 ( -2.419 2.128 0.000) 3.222 9.603 ( 2.419 2.128 0.000) 3.222 10.050 ( -3.333 2.245 0.000) 4.018 10.050 ( 3.333 2.245 0.000) 4.018 10.167 ( -2.219 0.157 0.000) 2.225 10.167 ( 2.219 0.157 0.000) 2.225 10.557 ( -3.519 -5.614 0.000) 6.626 10.557 ( 3.519 -5.614 0.000) 6.626 10.772 ( -2.884 -7.263 0.000) 7.814 10.772 ( 2.884 -7.263 0.000) 7.814 11.530 ( -4.164 5.034 0.000) 6.533 11.530 ( 4.164 5.034 0.000) 6.533 11.779 ( -4.175 -1.602 0.000) 4.472 11.779 ( 4.175 -1.602 0.000) 4.472 16.380 ( -3.026 -3.568 0.000) 4.678 16.380 ( 3.026 -3.568 0.000) 4.678 16.412 ( -2.989 -3.706 0.000) 4.761 16.412 ( 2.989 -3.706 0.000) 4.761 16.578 ( -1.951 3.243 0.000) 3.785 16.578 ( 1.951 3.243 0.000) 3.785 16.608 ( -0.884 2.381 0.000) 2.540 16.608 ( 0.884 2.381 0.000) 2.540 17.150 ( -0.973 -0.100 0.000) 0.978 17.150 ( 0.973 -0.100 0.000) 0.978 17.191 ( -0.015 0.450 0.000) 0.450 17.191 ( 0.015 0.450 0.000) 0.450 17.577 ( -0.284 0.313 0.000) 0.423 17.577 ( 0.284 0.313 0.000) 0.423 17.640 ( -1.549 1.683 0.000) 2.287 17.640 ( 1.549 1.683 0.000) 2.287 17.763 ( -0.462 -1.316 0.000) 1.395 17.763 ( 0.462 -1.316 0.000) 1.395 17.861 ( -0.365 -0.778 0.000) 0.859 17.861 ( 0.365 -0.778 0.000) 0.859 18.700 ( -0.800 0.026 0.000) 0.801 18.700 ( 0.800 0.026 0.000) 0.801 18.743 ( -1.370 0.125 0.000) 1.375 18.743 ( 1.370 0.125 0.000) 1.375 21.707 ( -0.338 -0.169 0.000) 0.378 21.707 ( 0.338 -0.169 0.000) 0.378 21.725 ( -0.004 -0.130 0.000) 0.130 21.725 ( 0.004 -0.130 0.000) 0.130 21.880 ( -0.535 0.578 0.000) 0.787 21.880 ( 0.535 0.578 0.000) 0.787 21.949 ( -1.030 -0.627 0.000) 1.206 21.949 ( 1.030 -0.627 0.000) 1.206 22.028 ( -0.363 -0.587 0.000) 0.690 22.028 ( 0.363 -0.587 0.000) 0.690 22.081 ( -1.307 -1.053 0.000) 1.678 22.081 ( 1.307 -1.053 0.000) 1.678 26.869 ( -1.478 -4.343 0.000) 4.587 26.869 ( 1.478 -4.343 0.000) 4.587 26.946 ( -1.129 -3.294 0.000) 3.482 26.946 ( 1.129 -3.294 0.000) 3.482 27.203 ( -2.266 3.523 0.000) 4.189 27.203 ( 2.266 3.523 0.000) 4.189 27.241 ( -2.431 3.481 0.000) 4.246 27.241 ( 2.431 3.481 0.000) 4.246 28.679 ( -0.950 0.569 0.000) 1.107 28.679 ( 0.950 0.569 0.000) 1.107 28.718 ( -0.396 0.061 0.000) 0.401 28.718 ( 0.396 0.061 0.000) 0.401 33.905 ( -1.409 3.908 0.000) 4.154 33.905 ( 1.409 3.908 0.000) 4.154 33.965 ( -2.095 6.027 0.000) 6.381 33.965 ( 2.095 6.027 0.000) 6.381 34.873 ( -3.819 -0.187 0.000) 3.823 34.873 ( 3.819 -0.187 0.000) 3.823 35.563 ( -2.317 -7.648 0.000) 7.991 35.563 ( 2.317 -7.648 0.000) 7.991 36.083 ( -0.402 -0.349 0.000) 0.532 36.083 ( 0.402 -0.349 0.000) 0.532 36.899 ( -1.631 -0.184 0.000) 1.642 36.899 ( 1.631 -0.184 0.000) 1.642 37.277 ( -0.462 10.009 0.000) 10.019 37.277 ( 0.462 10.009 0.000) 10.019 37.793 ( -0.115 -1.320 0.000) 1.325 37.793 ( 0.115 -1.320 0.000) 1.325 38.173 ( -9.787 4.206 0.000) 10.653 38.173 ( 9.787 4.206 0.000) 10.653 38.381 ( -6.969 0.921 0.000) 7.029 38.381 ( 6.969 0.921 0.000) 7.029 39.810 ( -3.055 -5.354 0.000) 6.165 39.810 ( 3.055 -5.354 0.000) 6.165 40.176 ( -5.501 -1.066 0.000) 5.603 40.176 ( 5.501 -1.066 0.000) 5.603 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.000 12.978 0.000) 12.978 0.873 ( 0.000 9.163 0.000) 9.163 1.092 ( 0.000 5.718 0.000) 5.718 1.099 ( 0.000 4.711 0.000) 4.711 1.224 ( 0.000 4.158 0.000) 4.158 1.245 ( 0.000 0.862 0.000) 0.862 1.335 ( 0.000 -2.153 0.000) 2.153 1.385 ( 0.000 -9.684 0.000) 9.684 1.554 ( 0.000 -1.835 0.000) 1.835 1.564 ( 0.000 -1.417 0.000) 1.417 1.741 ( 0.000 1.824 0.000) 1.824 1.767 ( 0.000 -1.270 0.000) 1.270 1.775 ( 0.000 1.921 0.000) 1.921 1.790 ( 0.000 0.873 0.000) 0.873 1.822 ( 0.000 6.116 0.000) 6.116 1.908 ( 0.000 -0.724 0.000) 0.724 1.914 ( 0.000 0.092 0.000) 0.092 1.972 ( 0.000 -1.874 0.000) 1.874 2.085 ( 0.000 5.839 0.000) 5.839 2.164 ( 0.000 1.479 0.000) 1.479 2.245 ( 0.000 7.088 0.000) 7.088 2.357 ( 0.000 6.397 0.000) 6.397 2.453 ( 0.000 -6.577 0.000) 6.577 2.502 ( 0.000 -6.196 0.000) 6.196 2.524 ( 0.000 4.823 0.000) 4.823 2.576 ( 0.000 2.141 0.000) 2.141 2.670 ( 0.000 -0.699 0.000) 0.699 2.677 ( 0.000 0.543 0.000) 0.543 2.718 ( 0.000 1.049 0.000) 1.049 2.743 ( 0.000 3.536 0.000) 3.536 2.755 ( 0.000 -1.444 0.000) 1.444 2.851 ( 0.000 2.626 0.000) 2.626 2.885 ( 0.000 -6.920 0.000) 6.920 2.891 ( 0.000 0.616 0.000) 0.616 3.028 ( 0.000 1.651 0.000) 1.651 3.034 ( 0.000 3.444 0.000) 3.444 3.100 ( 0.000 -0.264 0.000) 0.264 3.102 ( 0.000 1.034 0.000) 1.034 3.123 ( 0.000 -2.163 0.000) 2.163 3.138 ( 0.000 -4.155 0.000) 4.155 3.229 ( 0.000 -2.140 0.000) 2.140 3.275 ( 0.000 -3.980 0.000) 3.980 3.374 ( 0.000 1.406 0.000) 1.406 3.384 ( 0.000 8.368 0.000) 8.368 3.450 ( 0.000 -2.995 0.000) 2.995 3.599 ( 0.000 8.403 0.000) 8.403 3.674 ( 0.000 0.126 0.000) 0.126 3.675 ( 0.000 -13.041 0.000) 13.041 3.774 ( 0.000 2.622 0.000) 2.622 3.852 ( 0.000 -2.719 0.000) 2.719 3.948 ( 0.000 13.423 0.000) 13.423 4.169 ( 0.000 -2.001 0.000) 2.001 4.187 ( 0.000 6.331 0.000) 6.331 4.251 ( 0.000 -0.050 0.000) 0.050 4.344 ( 0.000 -1.242 0.000) 1.242 4.349 ( 0.000 -3.610 0.000) 3.610 4.367 ( 0.000 -4.778 0.000) 4.778 4.395 ( 0.000 -0.061 0.000) 0.061 4.466 ( 0.000 -4.470 0.000) 4.470 4.609 ( 0.000 5.022 0.000) 5.022 4.657 ( 0.000 1.983 0.000) 1.983 4.678 ( 0.000 0.008 0.000) 0.008 4.729 ( 0.000 -12.840 0.000) 12.840 4.787 ( 0.000 -4.529 0.000) 4.529 4.866 ( 0.000 2.386 0.000) 2.386 4.910 ( 0.000 -2.277 0.000) 2.277 5.107 ( 0.000 3.470 0.000) 3.470 5.179 ( 0.000 -1.078 0.000) 1.078 5.453 ( 0.000 0.867 0.000) 0.867 5.459 ( 0.000 2.491 0.000) 2.491 5.554 ( 0.000 0.591 0.000) 0.591 5.576 ( 0.000 -0.321 0.000) 0.321 5.728 ( 0.000 -3.330 0.000) 3.330 5.752 ( 0.000 -2.170 0.000) 2.170 5.820 ( 0.000 -2.830 0.000) 2.830 5.854 ( 0.000 -8.235 0.000) 8.235 5.898 ( 0.000 -1.193 0.000) 1.193 5.901 ( 0.000 -2.040 0.000) 2.040 6.065 ( 0.000 4.596 0.000) 4.596 6.116 ( 0.000 3.762 0.000) 3.762 6.153 ( 0.000 0.389 0.000) 0.389 6.192 ( 0.000 -4.011 0.000) 4.011 6.363 ( 0.000 -2.328 0.000) 2.328 6.387 ( 0.000 -4.280 0.000) 4.280 6.494 ( 0.000 -1.288 0.000) 1.288 6.507 ( 0.000 -4.173 0.000) 4.173 6.732 ( 0.000 5.857 0.000) 5.857 6.795 ( 0.000 6.099 0.000) 6.099 6.920 ( 0.000 4.928 0.000) 4.928 6.948 ( 0.000 -0.676 0.000) 0.676 6.977 ( 0.000 1.465 0.000) 1.465 7.025 ( 0.000 -0.978 0.000) 0.978 7.098 ( 0.000 2.135 0.000) 2.135 7.123 ( 0.000 2.612 0.000) 2.612 7.170 ( 0.000 -1.205 0.000) 1.205 7.190 ( 0.000 -0.295 0.000) 0.295 7.263 ( 0.000 -4.205 0.000) 4.205 7.292 ( 0.000 0.598 0.000) 0.598 7.462 ( 0.000 -1.479 0.000) 1.479 7.506 ( 0.000 -2.639 0.000) 2.639 7.660 ( 0.000 -0.058 0.000) 0.058 7.683 ( 0.000 -2.129 0.000) 2.129 7.747 ( 0.000 0.941 0.000) 0.941 7.787 ( 0.000 -1.328 0.000) 1.328 7.831 ( 0.000 4.037 0.000) 4.037 7.908 ( 0.000 -3.976 0.000) 3.976 8.101 ( 0.000 2.376 0.000) 2.376 8.141 ( 0.000 -1.237 0.000) 1.237 8.371 ( 0.000 0.289 0.000) 0.289 8.404 ( 0.000 -2.156 0.000) 2.156 8.591 ( 0.000 1.622 0.000) 1.622 8.638 ( 0.000 -2.545 0.000) 2.545 8.986 ( 0.000 4.532 0.000) 4.532 9.041 ( 0.000 0.614 0.000) 0.614 9.152 ( 0.000 4.697 0.000) 4.697 9.247 ( 0.000 -2.605 0.000) 2.605 9.401 ( 0.000 4.875 0.000) 4.875 9.406 ( 0.000 4.099 0.000) 4.099 9.608 ( 0.000 -1.259 0.000) 1.259 9.628 ( 0.000 -4.150 0.000) 4.150 10.034 ( 0.000 3.639 0.000) 3.639 10.115 ( 0.000 -3.127 0.000) 3.127 10.255 ( 0.000 2.320 0.000) 2.320 10.329 ( 0.000 -2.335 0.000) 2.335 10.430 ( 0.000 -1.127 0.000) 1.127 10.482 ( 0.000 -4.981 0.000) 4.981 10.756 ( 0.000 5.933 0.000) 5.933 10.885 ( 0.000 -6.300 0.000) 6.300 11.390 ( 0.000 11.792 0.000) 11.792 11.541 ( 0.000 -0.838 0.000) 0.838 11.776 ( 0.000 4.200 0.000) 4.200 11.939 ( 0.000 -12.773 0.000) 12.773 16.217 ( 0.000 -1.691 0.000) 1.691 16.218 ( 0.000 -1.668 0.000) 1.668 16.529 ( 0.000 -0.236 0.000) 0.236 16.532 ( 0.000 -0.419 0.000) 0.419 16.541 ( 0.000 1.661 0.000) 1.661 16.573 ( 0.000 -1.154 0.000) 1.154 16.689 ( 0.000 1.962 0.000) 1.962 16.708 ( 0.000 0.219 0.000) 0.219 17.112 ( 0.000 1.109 0.000) 1.109 17.146 ( 0.000 -2.034 0.000) 2.034 17.219 ( 0.000 0.763 0.000) 0.763 17.222 ( 0.000 0.430 0.000) 0.430 17.496 ( 0.000 0.255 0.000) 0.255 17.499 ( 0.000 0.226 0.000) 0.226 17.605 ( 0.000 0.350 0.000) 0.350 17.630 ( 0.000 -1.974 0.000) 1.974 17.713 ( 0.000 -0.113 0.000) 0.113 17.723 ( 0.000 -1.348 0.000) 1.348 17.841 ( 0.000 0.604 0.000) 0.604 17.852 ( 0.000 -0.425 0.000) 0.425 18.721 ( 0.000 1.587 0.000) 1.587 18.736 ( 0.000 0.070 0.000) 0.070 18.804 ( 0.000 2.469 0.000) 2.469 18.836 ( 0.000 -0.592 0.000) 0.592 21.684 ( 0.000 0.236 0.000) 0.236 21.690 ( 0.000 -0.351 0.000) 0.351 21.725 ( 0.000 0.003 0.000) 0.003 21.726 ( 0.000 -0.116 0.000) 0.116 21.857 ( 0.000 0.228 0.000) 0.228 21.863 ( 0.000 -0.311 0.000) 0.311 21.890 ( 0.000 0.625 0.000) 0.625 21.907 ( 0.000 -1.013 0.000) 1.013 22.023 ( 0.000 1.092 0.000) 1.092 22.043 ( 0.000 -0.496 0.000) 0.496 22.064 ( 0.000 0.191 0.000) 0.191 22.078 ( 0.000 -0.884 0.000) 0.884 26.817 ( 0.000 0.178 0.000) 0.178 26.849 ( 0.000 -2.638 0.000) 2.638 27.020 ( 0.000 -0.109 0.000) 0.109 27.026 ( 0.000 -0.540 0.000) 0.540 27.126 ( 0.000 2.685 0.000) 2.685 27.164 ( 0.000 0.425 0.000) 0.425 27.212 ( 0.000 1.213 0.000) 1.213 27.268 ( 0.000 -2.548 0.000) 2.548 28.648 ( 0.000 0.738 0.000) 0.738 28.663 ( 0.000 -0.645 0.000) 0.645 28.738 ( 0.000 0.622 0.000) 0.622 28.749 ( 0.000 -0.341 0.000) 0.341 33.719 ( 0.000 1.199 0.000) 1.199 33.724 ( 0.000 0.817 0.000) 0.817 34.314 ( 0.000 8.601 0.000) 8.601 34.463 ( 0.000 -5.933 0.000) 5.933 34.828 ( 0.000 -1.367 0.000) 1.367 34.830 ( 0.000 -1.086 0.000) 1.086 35.299 ( 0.000 10.462 0.000) 10.462 35.530 ( 0.000 -10.987 0.000) 10.987 36.088 ( 0.000 0.436 0.000) 0.436 36.095 ( 0.000 -0.427 0.000) 0.427 36.876 ( 0.000 3.812 0.000) 3.812 36.995 ( 0.000 -7.417 0.000) 7.417 37.341 ( 0.000 7.860 0.000) 7.860 37.477 ( 0.000 -1.543 0.000) 1.543 37.655 ( 0.000 4.806 0.000) 4.806 37.802 ( 0.000 -6.055 0.000) 6.055 38.234 ( 0.000 11.040 0.000) 11.040 38.371 ( 0.000 1.220 0.000) 1.220 38.652 ( 0.000 -1.088 0.000) 1.088 38.761 ( 0.000 -8.238 0.000) 8.238 39.091 ( 0.000 9.596 0.000) 9.596 39.302 ( 0.000 -9.661 0.000) 9.661 40.579 ( 0.000 2.698 0.000) 2.698 40.650 ( 0.000 -3.856 0.000) 3.856 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 2.991 12.775 0.000) 13.120 0.895 ( 4.902 10.031 0.000) 11.164 1.055 ( -0.403 3.235 0.000) 3.260 1.145 ( -2.413 -3.532 0.000) 4.278 1.218 ( -0.474 4.723 0.000) 4.747 1.244 ( 4.466 7.928 0.000) 9.099 1.373 ( 3.073 -7.443 0.000) 8.052 1.434 ( 4.156 -7.998 0.000) 9.014 1.571 ( 2.072 -0.702 0.000) 2.188 1.592 ( 2.220 -1.896 0.000) 2.920 1.713 ( -3.336 1.645 0.000) 3.719 1.729 ( -2.621 0.058 0.000) 2.621 1.783 ( 0.661 2.612 0.000) 2.694 1.803 ( 0.636 0.256 0.000) 0.686 1.856 ( 1.788 2.596 0.000) 3.152 1.891 ( -0.510 -1.314 0.000) 1.409 1.925 ( -0.027 3.297 0.000) 3.297 1.983 ( 2.116 -1.241 0.000) 2.453 2.136 ( 3.886 2.054 0.000) 4.396 2.181 ( 1.941 1.543 0.000) 2.479 2.269 ( 1.463 8.708 0.000) 8.830 2.339 ( -2.118 5.276 0.000) 5.685 2.429 ( -3.917 -0.732 0.000) 3.984 2.469 ( 1.193 -7.725 0.000) 7.817 2.536 ( -3.465 0.751 0.000) 3.545 2.555 ( -0.533 -0.285 0.000) 0.605 2.573 ( -7.915 -0.284 0.000) 7.920 2.671 ( -0.059 -2.145 0.000) 2.146 2.701 ( -2.566 -0.548 0.000) 2.624 2.737 ( 0.227 2.550 0.000) 2.560 2.768 ( -4.177 4.057 0.000) 5.822 2.776 ( 0.011 -1.296 0.000) 1.296 2.864 ( -2.511 -1.378 0.000) 2.864 2.921 ( 0.704 -3.607 0.000) 3.675 3.025 ( 0.731 3.821 0.000) 3.891 3.079 ( 2.499 4.855 0.000) 5.460 3.092 ( 0.752 0.822 0.000) 1.114 3.124 ( 1.747 -0.940 0.000) 1.984 3.131 ( 1.738 -1.486 0.000) 2.287 3.180 ( 2.623 -2.954 0.000) 3.951 3.212 ( -1.839 0.244 0.000) 1.855 3.254 ( -3.801 -2.254 0.000) 4.419 3.337 ( -1.141 3.010 0.000) 3.218 3.372 ( -0.731 -0.830 0.000) 1.106 3.448 ( 0.217 1.196 0.000) 1.216 3.608 ( -0.894 1.743 0.000) 1.959 3.626 ( -0.195 -1.297 0.000) 1.312 3.706 ( 0.091 -3.792 0.000) 3.793 3.797 ( 1.651 3.857 0.000) 4.195 3.879 ( 2.440 -3.567 0.000) 4.321 3.964 ( 2.724 10.369 0.000) 10.721 4.152 ( -1.787 -1.505 0.000) 2.337 4.208 ( 0.577 2.537 0.000) 2.602 4.240 ( 1.808 2.426 0.000) 3.026 4.275 ( -2.977 -8.124 0.000) 8.653 4.358 ( 0.147 -4.097 0.000) 4.100 4.395 ( 0.975 1.840 0.000) 2.083 4.424 ( 1.651 -0.070 0.000) 1.653 4.509 ( 2.831 2.043 0.000) 3.491 4.636 ( 0.476 0.744 0.000) 0.883 4.652 ( 5.075 4.919 0.000) 7.068 4.717 ( -2.280 -0.842 0.000) 2.430 4.746 ( 0.487 -1.932 0.000) 1.993 4.835 ( 4.917 -8.118 0.000) 9.491 4.880 ( 2.910 0.196 0.000) 2.916 4.933 ( 2.848 -4.131 0.000) 5.017 5.108 ( 0.929 0.814 0.000) 1.235 5.168 ( -0.097 -2.041 0.000) 2.044 5.421 ( -2.679 0.797 0.000) 2.795 5.448 ( -1.778 -1.626 0.000) 2.410 5.535 ( -0.372 7.063 0.000) 7.073 5.649 ( 2.597 -0.005 0.000) 2.597 5.710 ( -7.469 -2.473 0.000) 7.868 5.717 ( 0.337 -3.639 0.000) 3.654 5.812 ( -0.153 -0.798 0.000) 0.812 5.836 ( -0.169 -3.662 0.000) 3.666 5.877 ( 0.373 -3.520 0.000) 3.540 5.907 ( 1.148 -6.014 0.000) 6.122 6.062 ( -0.156 3.382 0.000) 3.385 6.144 ( 0.255 3.121 0.000) 3.131 6.171 ( 4.221 -0.077 0.000) 4.222 6.235 ( 2.968 -3.979 0.000) 4.964 6.340 ( -0.278 0.297 0.000) 0.406 6.412 ( -1.014 -6.524 0.000) 6.603 6.493 ( 2.044 -1.423 0.000) 2.490 6.512 ( 0.314 -3.453 0.000) 3.467 6.630 ( -8.865 6.420 0.000) 10.946 6.759 ( -3.582 1.785 0.000) 4.002 6.829 ( -10.134 0.076 0.000) 10.134 6.900 ( -4.565 3.104 0.000) 5.520 6.945 ( -3.384 -1.886 0.000) 3.874 6.987 ( -2.339 -1.895 0.000) 3.011 7.067 ( 1.475 3.560 0.000) 3.853 7.113 ( 2.878 0.596 0.000) 2.939 7.232 ( 1.851 0.223 0.000) 1.864 7.260 ( 0.706 -3.111 0.000) 3.190 7.293 ( 5.327 3.098 0.000) 6.162 7.336 ( 2.053 3.223 0.000) 3.821 7.434 ( -2.926 -2.418 0.000) 3.796 7.485 ( -2.596 -2.709 0.000) 3.752 7.633 ( -1.354 0.486 0.000) 1.439 7.684 ( 0.499 -3.214 0.000) 3.252 7.773 ( 1.418 1.655 0.000) 2.179 7.822 ( 2.812 -2.421 0.000) 3.711 7.879 ( 4.147 2.320 0.000) 4.752 7.927 ( 2.194 -2.421 0.000) 3.267 8.116 ( 1.796 2.703 0.000) 3.245 8.161 ( 1.812 -1.409 0.000) 2.295 8.385 ( 1.932 0.828 0.000) 2.102 8.422 ( 1.830 -2.186 0.000) 2.851 8.603 ( 0.768 1.402 0.000) 1.598 8.638 ( -0.272 -1.773 0.000) 1.794 8.956 ( -2.140 4.618 0.000) 5.089 9.023 ( -1.897 -1.195 0.000) 2.242 9.127 ( -1.323 9.679 0.000) 9.769 9.292 ( 0.796 -3.324 0.000) 3.418 9.432 ( 4.038 3.213 0.000) 5.160 9.445 ( 4.044 3.071 0.000) 5.078 9.596 ( -1.592 -2.212 0.000) 2.726 9.623 ( 0.789 -3.171 0.000) 3.267 10.039 ( 0.537 4.747 0.000) 4.778 10.123 ( 0.509 -1.959 0.000) 2.024 10.239 ( -1.640 1.980 0.000) 2.571 10.301 ( -2.815 -1.954 0.000) 3.427 10.420 ( -0.368 -0.314 0.000) 0.484 10.485 ( 0.062 -4.949 0.000) 4.950 10.710 ( -4.051 3.855 0.000) 5.592 10.829 ( -5.101 -6.602 0.000) 8.343 11.439 ( 4.391 10.388 0.000) 11.278 11.584 ( 3.883 -1.059 0.000) 4.025 11.756 ( -2.049 3.416 0.000) 3.983 11.882 ( -4.892 -9.780 0.000) 10.936 16.229 ( 1.378 -1.419 0.000) 1.978 16.235 ( 1.658 -1.898 0.000) 2.520 16.490 ( -3.312 -0.260 0.000) 3.322 16.498 ( -3.360 -1.097 0.000) 3.535 16.556 ( 1.224 1.507 0.000) 1.941 16.579 ( 0.940 -0.545 0.000) 1.086 16.683 ( -0.614 2.044 0.000) 2.134 16.703 ( -0.747 0.285 0.000) 0.799 17.119 ( 0.668 0.987 0.000) 1.191 17.149 ( 0.235 -1.786 0.000) 1.801 17.211 ( -0.630 0.615 0.000) 0.881 17.214 ( -0.672 0.367 0.000) 0.766 17.520 ( 2.217 0.406 0.000) 2.254 17.524 ( 2.110 0.155 0.000) 2.115 17.619 ( 1.364 0.703 0.000) 1.535 17.648 ( 1.617 -1.797 0.000) 2.417 17.722 ( 0.808 -0.106 0.000) 0.815 17.728 ( 0.568 -1.133 0.000) 1.267 17.836 ( -0.363 0.699 0.000) 0.788 17.854 ( 0.006 -0.724 0.000) 0.724 18.714 ( -0.616 1.418 0.000) 1.546 18.726 ( -0.911 0.339 0.000) 0.972 18.782 ( -1.745 2.156 0.000) 2.774 18.814 ( -2.043 -0.824 0.000) 2.203 21.688 ( 0.415 0.252 0.000) 0.486 21.696 ( 0.462 -0.520 0.000) 0.695 21.724 ( -0.064 -0.006 0.000) 0.065 21.725 ( -0.099 -0.104 0.000) 0.144 21.862 ( 0.569 0.547 0.000) 0.790 21.874 ( 1.025 -0.552 0.000) 1.164 21.896 ( 0.642 0.826 0.000) 1.046 21.922 ( 1.158 -1.684 0.000) 2.044 22.019 ( -0.301 0.851 0.000) 0.902 22.038 ( -0.524 -0.787 0.000) 0.945 22.060 ( -0.188 0.690 0.000) 0.716 22.081 ( 0.026 -1.186 0.000) 1.187 26.806 ( -0.958 0.008 0.000) 0.958 26.838 ( -0.969 -2.906 0.000) 3.063 26.969 ( -3.757 0.012 0.000) 3.757 26.990 ( -3.157 -1.715 0.000) 3.592 27.164 ( 3.065 3.072 0.000) 4.340 27.205 ( 3.100 0.723 0.000) 3.184 27.231 ( 1.734 1.371 0.000) 2.211 27.282 ( 1.205 -1.766 0.000) 2.138 28.655 ( 0.732 0.863 0.000) 1.132 28.673 ( 0.871 -0.752 0.000) 1.151 28.733 ( -0.553 0.662 0.000) 0.862 28.744 ( -0.510 -0.341 0.000) 0.613 33.762 ( 4.188 1.438 0.000) 4.428 33.767 ( 4.397 1.027 0.000) 4.515 34.266 ( -4.550 7.421 0.000) 8.705 34.374 ( -7.751 -2.439 0.000) 8.126 34.810 ( 0.926 3.240 0.000) 3.370 34.892 ( 2.318 -4.782 0.000) 5.314 35.320 ( 1.915 6.474 0.000) 6.751 35.513 ( -1.724 -10.418 0.000) 10.560 36.086 ( -0.197 0.419 0.000) 0.463 36.093 ( -0.255 -0.399 0.000) 0.473 36.874 ( -0.250 3.575 0.000) 3.584 36.982 ( -1.532 -6.353 0.000) 6.536 37.366 ( 2.544 8.293 0.000) 8.674 37.497 ( 1.754 0.170 0.000) 1.762 37.665 ( 0.940 2.333 0.000) 2.515 37.793 ( -0.953 -5.767 0.000) 5.846 38.220 ( -1.155 10.869 0.000) 10.930 38.327 ( -3.237 3.239 0.000) 4.579 38.601 ( -5.099 -2.817 0.000) 5.825 38.653 ( -8.597 -3.991 0.000) 9.478 39.250 ( 13.787 5.123 0.000) 14.708 39.411 ( 9.648 -9.255 0.000) 13.369 40.467 ( -11.398 2.825 0.000) 11.743 40.520 ( -10.321 -1.825 0.000) 10.481 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 5.078 8.544 0.000) 9.939 1.016 ( 4.151 1.599 0.000) 4.449 1.056 ( -0.260 0.085 0.000) 0.274 1.092 ( -1.248 -2.475 0.000) 2.772 1.231 ( 3.704 9.736 0.000) 10.417 1.346 ( 4.328 5.386 0.000) 6.910 1.450 ( 4.240 -5.686 0.000) 7.093 1.503 ( 1.767 -4.254 0.000) 4.607 1.623 ( 2.560 -0.174 0.000) 2.566 1.635 ( 0.931 -0.583 0.000) 1.098 1.662 ( 0.393 0.531 0.000) 0.661 1.685 ( -0.682 -3.279 0.000) 3.350 1.759 ( -1.308 2.849 0.000) 3.134 1.831 ( 0.829 -1.750 0.000) 1.936 1.860 ( -1.656 0.616 0.000) 1.767 1.884 ( -2.126 -1.499 0.000) 2.601 1.926 ( 2.562 4.109 0.000) 4.842 2.027 ( 2.465 -5.318 0.000) 5.861 2.171 ( -5.836 5.710 0.000) 8.164 2.212 ( 2.346 3.736 0.000) 4.412 2.283 ( -1.379 1.722 0.000) 2.206 2.290 ( -2.553 0.481 0.000) 2.598 2.371 ( -1.820 -1.094 0.000) 2.123 2.396 ( -3.224 -0.776 0.000) 3.316 2.460 ( -1.109 2.032 0.000) 2.315 2.503 ( -2.637 -2.558 0.000) 3.674 2.553 ( -0.408 -0.713 0.000) 0.822 2.620 ( -2.361 -5.490 0.000) 5.976 2.675 ( -4.450 0.696 0.000) 4.504 2.697 ( 0.313 2.206 0.000) 2.228 2.738 ( -1.238 -1.378 0.000) 1.853 2.786 ( -0.517 -1.998 0.000) 2.064 2.825 ( 1.326 4.752 0.000) 4.933 2.917 ( -0.518 -0.093 0.000) 0.526 3.026 ( -2.046 4.599 0.000) 5.034 3.059 ( -4.200 1.252 0.000) 4.382 3.104 ( 0.303 2.625 0.000) 2.643 3.157 ( 2.397 0.236 0.000) 2.408 3.171 ( 1.663 -2.224 0.000) 2.777 3.192 ( -0.463 -1.187 0.000) 1.274 3.221 ( 2.367 0.611 0.000) 2.445 3.243 ( 2.798 -1.457 0.000) 3.154 3.323 ( -2.145 -0.796 0.000) 2.288 3.351 ( -0.925 -2.160 0.000) 2.350 3.491 ( 4.854 2.191 0.000) 5.326 3.574 ( 0.801 -3.696 0.000) 3.781 3.674 ( 2.264 3.232 0.000) 3.946 3.706 ( 0.337 -0.332 0.000) 0.473 3.822 ( 0.105 5.947 0.000) 5.948 3.869 ( -3.481 7.932 0.000) 8.663 4.034 ( 2.750 -4.218 0.000) 5.035 4.154 ( -1.662 -6.138 0.000) 6.359 4.198 ( 2.588 0.262 0.000) 2.601 4.256 ( 3.057 -3.619 0.000) 4.738 4.317 ( 3.828 1.617 0.000) 4.155 4.370 ( 1.047 -1.045 0.000) 1.479 4.425 ( 1.692 4.193 0.000) 4.521 4.438 ( -0.378 3.200 0.000) 3.222 4.554 ( 2.238 1.246 0.000) 2.562 4.619 ( -2.618 3.571 0.000) 4.428 4.631 ( -2.529 -2.346 0.000) 3.450 4.720 ( -3.963 -4.440 0.000) 5.951 4.771 ( 3.182 0.572 0.000) 3.233 4.874 ( -0.513 -3.662 0.000) 3.698 4.981 ( 7.222 3.738 0.000) 8.132 5.030 ( 7.437 1.354 0.000) 7.559 5.143 ( 1.322 1.021 0.000) 1.670 5.207 ( 2.806 -1.983 0.000) 3.436 5.345 ( -4.453 0.641 0.000) 4.498 5.405 ( -3.635 -4.335 0.000) 5.658 5.524 ( -4.462 1.570 0.000) 4.730 5.538 ( -2.735 0.483 0.000) 2.778 5.645 ( -1.085 3.669 0.000) 3.826 5.724 ( -1.775 -2.881 0.000) 3.384 5.806 ( 0.125 -2.287 0.000) 2.291 5.862 ( 1.051 -5.672 0.000) 5.768 5.897 ( 3.369 -4.642 0.000) 5.736 5.959 ( -0.102 -11.149 0.000) 11.150 6.071 ( 3.152 8.427 0.000) 8.997 6.163 ( 2.623 6.630 0.000) 7.130 6.254 ( -2.153 -2.029 0.000) 2.958 6.272 ( 4.974 -3.723 0.000) 6.213 6.351 ( 1.532 -0.754 0.000) 1.708 6.382 ( -0.912 -3.394 0.000) 3.514 6.458 ( -3.638 0.928 0.000) 3.754 6.499 ( -1.407 -3.332 0.000) 3.617 6.603 ( 3.663 -2.393 0.000) 4.376 6.647 ( -3.250 -5.780 0.000) 6.631 6.697 ( -5.550 4.571 0.000) 7.190 6.755 ( -8.769 -0.380 0.000) 8.777 6.856 ( -6.660 1.764 0.000) 6.890 6.917 ( -4.312 -4.742 0.000) 6.410 7.114 ( 3.162 3.773 0.000) 4.923 7.187 ( 3.487 -0.738 0.000) 3.565 7.262 ( -2.697 1.939 0.000) 3.322 7.276 ( 2.483 1.022 0.000) 2.685 7.316 ( -1.097 3.070 0.000) 3.260 7.344 ( 0.008 1.016 0.000) 1.016 7.400 ( -0.809 -3.506 0.000) 3.598 7.417 ( -2.637 -3.938 0.000) 4.740 7.655 ( 3.398 1.826 0.000) 3.857 7.710 ( 2.309 -2.571 0.000) 3.456 7.780 ( -1.020 1.613 0.000) 1.909 7.832 ( -1.792 -2.759 0.000) 3.290 7.962 ( 3.804 1.354 0.000) 4.037 7.982 ( 2.598 -0.302 0.000) 2.616 8.164 ( 2.645 2.195 0.000) 3.437 8.194 ( 1.231 -0.344 0.000) 1.278 8.450 ( 4.422 0.983 0.000) 4.530 8.477 ( 3.907 -1.165 0.000) 4.077 8.599 ( -1.627 0.721 0.000) 1.780 8.615 ( -2.193 -0.473 0.000) 2.243 8.930 ( -0.344 5.479 0.000) 5.490 8.984 ( -2.130 2.155 0.000) 3.030 9.107 ( -0.189 6.651 0.000) 6.654 9.242 ( -5.171 -2.334 0.000) 5.674 9.498 ( 3.300 2.735 0.000) 4.286 9.551 ( 3.632 -1.825 0.000) 4.065 9.602 ( 3.005 1.556 0.000) 3.384 9.656 ( 2.237 -1.162 0.000) 2.521 10.058 ( 1.711 4.570 0.000) 4.880 10.127 ( -0.057 -0.253 0.000) 0.259 10.193 ( -3.006 1.502 0.000) 3.361 10.232 ( -4.042 -0.986 0.000) 4.161 10.440 ( 2.449 -0.577 0.000) 2.516 10.481 ( -0.225 -3.527 0.000) 3.535 10.631 ( -3.384 -0.639 0.000) 3.444 10.718 ( -6.005 -6.790 0.000) 9.065 11.531 ( 4.764 6.787 0.000) 8.292 11.661 ( 2.929 -3.755 0.000) 4.762 11.702 ( -2.633 4.565 0.000) 5.270 11.797 ( -3.443 -5.135 0.000) 6.183 16.269 ( 2.734 -1.143 0.000) 2.963 16.279 ( 2.923 -2.045 0.000) 3.567 16.414 ( -4.286 -0.764 0.000) 4.354 16.423 ( -4.089 -1.611 0.000) 4.395 16.587 ( 1.960 1.592 0.000) 2.525 16.605 ( 1.649 -0.079 0.000) 1.651 16.664 ( -1.415 1.773 0.000) 2.269 16.677 ( -1.803 0.639 0.000) 1.913 17.135 ( 0.845 0.601 0.000) 1.037 17.152 ( 0.008 -0.970 0.000) 0.970 17.201 ( -0.348 0.357 0.000) 0.499 17.203 ( -0.431 0.221 0.000) 0.484 17.562 ( 1.693 0.236 0.000) 1.709 17.564 ( 1.817 0.209 0.000) 1.828 17.651 ( 1.797 1.583 0.000) 2.394 17.678 ( 1.159 -0.698 0.000) 1.353 17.737 ( 0.569 0.053 0.000) 0.572 17.741 ( 0.589 -0.473 0.000) 0.756 17.831 ( -0.086 -0.067 0.000) 0.109 17.849 ( -0.513 -1.202 0.000) 1.307 18.703 ( -0.283 0.991 0.000) 1.030 18.711 ( -0.489 0.299 0.000) 0.573 18.752 ( -1.279 0.810 0.000) 1.514 18.770 ( -2.209 -0.832 0.000) 2.361 21.697 ( 0.454 0.149 0.000) 0.478 21.703 ( 0.214 -0.418 0.000) 0.470 21.723 ( -0.072 -0.043 0.000) 0.084 21.723 ( -0.080 -0.084 0.000) 0.115 21.878 ( 1.025 0.894 0.000) 1.360 21.895 ( 0.857 -0.388 0.000) 0.941 21.911 ( 0.856 0.508 0.000) 0.995 21.937 ( 0.224 -1.679 0.000) 1.694 22.015 ( -0.067 0.252 0.000) 0.261 22.026 ( -0.616 -0.670 0.000) 0.911 22.059 ( 0.039 0.431 0.000) 0.433 22.075 ( -0.560 -1.133 0.000) 1.264 26.792 ( -0.298 -0.712 0.000) 0.772 26.817 ( -1.143 -3.051 0.000) 3.258 26.908 ( -2.237 -0.309 0.000) 2.258 26.929 ( -2.814 -2.163 0.000) 3.549 27.223 ( 2.753 2.778 0.000) 3.911 27.254 ( 1.518 0.011 0.000) 1.518 27.268 ( 2.021 2.778 0.000) 3.436 27.301 ( 0.584 -0.181 0.000) 0.611 28.673 ( 1.077 0.907 0.000) 1.408 28.690 ( 0.851 -0.649 0.000) 1.070 28.719 ( -0.750 0.701 0.000) 1.026 28.731 ( -0.776 -0.359 0.000) 0.855 33.869 ( 6.671 2.393 0.000) 7.088 33.882 ( 7.147 1.427 0.000) 7.288 34.157 ( -6.463 5.486 0.000) 8.477 34.213 ( -8.598 0.986 0.000) 8.654 34.843 ( 2.105 3.089 0.000) 3.738 34.907 ( -0.518 -2.409 0.000) 2.464 35.361 ( 2.342 -0.086 0.000) 2.344 35.467 ( -2.892 -8.457 0.000) 8.938 36.081 ( -0.223 0.267 0.000) 0.348 36.086 ( -0.433 -0.246 0.000) 0.498 36.871 ( 0.228 2.296 0.000) 2.307 36.938 ( -2.742 -3.649 0.000) 4.565 37.429 ( 3.767 9.286 0.000) 10.021 37.524 ( 0.438 5.466 0.000) 5.484 37.686 ( 1.276 -3.026 0.000) 3.284 37.764 ( -2.062 -5.105 0.000) 5.506 38.213 ( 1.228 9.064 0.000) 9.146 38.304 ( 1.611 2.350 0.000) 2.849 38.447 ( -9.481 1.072 0.000) 9.542 38.510 ( -6.867 -3.586 0.000) 7.747 39.534 ( 14.164 0.268 0.000) 14.167 39.608 ( 9.674 -6.650 0.000) 11.739 40.236 ( -10.344 3.295 0.000) 10.857 40.309 ( -11.260 -3.338 0.000) 11.744 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -1.580 2.984 0.000) 3.377 1.003 ( 1.580 2.984 0.000) 3.377 1.071 ( -0.328 -2.861 0.000) 2.880 1.071 ( 0.328 -2.861 0.000) 2.880 1.349 ( -4.261 3.055 0.000) 5.243 1.349 ( 4.261 3.055 0.000) 5.243 1.495 ( -1.698 6.808 0.000) 7.016 1.495 ( 1.698 6.808 0.000) 7.016 1.653 ( -0.637 -0.704 0.000) 0.950 1.653 ( 0.637 -0.704 0.000) 0.950 1.688 ( -0.170 -6.947 0.000) 6.949 1.688 ( 0.170 -6.947 0.000) 6.949 1.785 ( -2.706 2.087 0.000) 3.417 1.785 ( 2.706 2.087 0.000) 3.417 1.848 ( -0.829 -1.642 0.000) 1.840 1.848 ( 0.829 -1.642 0.000) 1.840 2.019 ( -5.985 2.322 0.000) 6.420 2.019 ( 5.985 2.322 0.000) 6.420 2.123 ( -2.422 -2.330 0.000) 3.361 2.123 ( 2.422 -2.330 0.000) 3.361 2.252 ( -0.238 -1.278 0.000) 1.300 2.252 ( 0.238 -1.278 0.000) 1.300 2.421 ( -4.082 2.979 0.000) 5.054 2.421 ( 4.082 2.979 0.000) 5.054 2.440 ( -1.766 0.672 0.000) 1.889 2.440 ( 1.766 0.672 0.000) 1.889 2.560 ( -2.958 -0.108 0.000) 2.960 2.560 ( 2.958 -0.108 0.000) 2.960 2.661 ( -1.762 -2.234 0.000) 2.845 2.661 ( 1.762 -2.234 0.000) 2.845 2.757 ( -0.658 -1.756 0.000) 1.876 2.757 ( 0.658 -1.756 0.000) 1.876 2.892 ( -1.695 4.396 0.000) 4.712 2.892 ( 1.695 4.396 0.000) 4.712 2.993 ( -0.085 -0.452 0.000) 0.460 2.993 ( 0.085 -0.452 0.000) 0.460 3.144 ( -1.012 2.521 0.000) 2.717 3.144 ( 1.012 2.521 0.000) 2.717 3.189 ( -0.041 -0.845 0.000) 0.846 3.189 ( 0.041 -0.845 0.000) 0.846 3.271 ( -0.751 -1.935 0.000) 2.076 3.271 ( 0.751 -1.935 0.000) 2.076 3.309 ( -0.963 -0.647 0.000) 1.161 3.309 ( 0.963 -0.647 0.000) 1.161 3.596 ( -1.881 -0.179 0.000) 1.889 3.596 ( 1.881 -0.179 0.000) 1.889 3.699 ( -0.472 0.402 0.000) 0.620 3.699 ( 0.472 0.402 0.000) 0.620 3.808 ( -0.082 8.322 0.000) 8.322 3.808 ( 0.082 8.322 0.000) 8.322 4.085 ( -0.770 -6.773 0.000) 6.817 4.085 ( 0.770 -6.773 0.000) 6.817 4.286 ( -2.098 1.262 0.000) 2.449 4.286 ( 2.098 1.262 0.000) 2.449 4.371 ( -0.231 1.283 0.000) 1.304 4.371 ( 0.231 1.283 0.000) 1.304 4.435 ( -0.030 2.552 0.000) 2.552 4.435 ( 0.030 2.552 0.000) 2.552 4.578 ( -0.500 -1.168 0.000) 1.271 4.578 ( 0.500 -1.168 0.000) 1.271 4.641 ( -3.375 -0.010 0.000) 3.375 4.641 ( 3.375 -0.010 0.000) 3.375 4.824 ( -1.722 -4.221 0.000) 4.558 4.824 ( 1.722 -4.221 0.000) 4.558 5.098 ( -1.201 3.436 0.000) 3.640 5.098 ( 1.201 3.436 0.000) 3.640 5.203 ( -2.613 6.179 0.000) 6.708 5.203 ( 2.613 6.179 0.000) 6.708 5.309 ( -0.831 -2.232 0.000) 2.381 5.309 ( 0.831 -2.232 0.000) 2.381 5.494 ( -1.212 1.124 0.000) 1.653 5.494 ( 1.212 1.124 0.000) 1.653 5.674 ( -2.555 -1.715 0.000) 3.077 5.674 ( 2.555 -1.715 0.000) 3.077 5.863 ( -2.195 -7.128 0.000) 7.458 5.863 ( 2.195 -7.128 0.000) 7.458 5.912 ( -0.401 -5.797 0.000) 5.811 5.912 ( 0.401 -5.797 0.000) 5.811 6.165 ( -3.289 2.119 0.000) 3.912 6.165 ( 3.289 2.119 0.000) 3.912 6.264 ( -2.729 4.314 0.000) 5.105 6.264 ( 2.729 4.314 0.000) 5.105 6.386 ( -0.031 -1.867 0.000) 1.867 6.386 ( 0.031 -1.867 0.000) 1.867 6.492 ( -5.824 -1.401 0.000) 5.990 6.492 ( 5.824 -1.401 0.000) 5.990 6.556 ( -4.167 -5.100 0.000) 6.586 6.556 ( 4.167 -5.100 0.000) 6.586 6.688 ( -2.794 -0.054 0.000) 2.795 6.688 ( 2.794 -0.054 0.000) 2.795 6.816 ( -2.464 -3.298 0.000) 4.117 6.816 ( 2.464 -3.298 0.000) 4.117 7.180 ( -2.792 5.230 0.000) 5.929 7.180 ( 2.792 5.230 0.000) 5.929 7.262 ( -2.994 -1.759 0.000) 3.472 7.262 ( 2.994 -1.759 0.000) 3.472 7.322 ( -1.543 -0.434 0.000) 1.603 7.322 ( 1.543 -0.434 0.000) 1.603 7.401 ( -0.390 -1.290 0.000) 1.347 7.401 ( 0.390 -1.290 0.000) 1.347 7.729 ( -2.922 1.199 0.000) 3.158 7.729 ( 2.922 1.199 0.000) 3.158 7.774 ( -1.685 -1.748 0.000) 2.428 7.774 ( 1.685 -1.748 0.000) 2.428 8.004 ( -0.013 0.753 0.000) 0.753 8.004 ( 0.013 0.753 0.000) 0.753 8.199 ( -0.648 0.898 0.000) 1.107 8.199 ( 0.648 0.898 0.000) 1.107 8.537 ( -3.588 1.050 0.000) 3.739 8.537 ( 3.588 1.050 0.000) 3.739 8.557 ( -3.194 -0.485 0.000) 3.231 8.557 ( 3.194 -0.485 0.000) 3.231 8.945 ( -0.276 5.591 0.000) 5.598 8.945 ( 0.276 5.591 0.000) 5.598 9.143 ( -1.323 0.624 0.000) 1.463 9.143 ( 1.323 0.624 0.000) 1.463 9.555 ( -0.261 -0.121 0.000) 0.288 9.555 ( 0.261 -0.121 0.000) 0.288 9.667 ( -0.329 1.711 0.000) 1.742 9.667 ( 0.329 1.711 0.000) 1.742 10.108 ( -2.890 2.949 0.000) 4.129 10.108 ( 2.890 2.949 0.000) 4.129 10.166 ( -1.252 -0.733 0.000) 1.451 10.166 ( 1.252 -0.733 0.000) 1.451 10.479 ( -0.557 -0.832 0.000) 1.002 10.479 ( 0.557 -0.832 0.000) 1.002 10.621 ( -2.327 -5.680 0.000) 6.138 10.621 ( 2.327 -5.680 0.000) 6.138 11.615 ( -3.238 2.338 0.000) 3.993 11.615 ( 3.238 2.338 0.000) 3.993 11.740 ( -2.880 -1.460 0.000) 3.229 11.740 ( 2.880 -1.460 0.000) 3.229 16.328 ( -1.955 -1.188 0.000) 2.288 16.328 ( 1.955 -1.188 0.000) 2.288 16.351 ( -2.020 -1.755 0.000) 2.676 16.351 ( 2.020 -1.755 0.000) 2.676 16.626 ( -1.489 1.231 0.000) 1.932 16.626 ( 1.489 1.231 0.000) 1.932 16.642 ( -0.699 0.833 0.000) 1.087 16.642 ( 0.699 0.833 0.000) 1.087 17.148 ( -0.133 -0.060 0.000) 0.146 17.148 ( 0.133 -0.060 0.000) 0.146 17.198 ( -0.001 0.202 0.000) 0.202 17.198 ( 0.001 0.202 0.000) 0.202 17.581 ( -0.004 0.121 0.000) 0.121 17.581 ( 0.004 0.121 0.000) 0.121 17.680 ( -0.844 1.263 0.000) 1.519 17.680 ( 0.844 1.263 0.000) 1.519 17.745 ( -0.015 0.028 0.000) 0.032 17.745 ( 0.015 0.028 0.000) 0.032 17.837 ( -0.396 -1.254 0.000) 1.315 17.837 ( 0.396 -1.254 0.000) 1.315 18.705 ( -0.139 0.329 0.000) 0.357 18.705 ( 0.139 0.329 0.000) 0.357 18.742 ( -0.366 -0.223 0.000) 0.429 18.742 ( 0.366 -0.223 0.000) 0.429 21.704 ( -0.051 -0.105 0.000) 0.117 21.704 ( 0.051 -0.105 0.000) 0.117 21.722 ( -0.001 -0.077 0.000) 0.077 21.722 ( 0.001 -0.077 0.000) 0.077 21.896 ( -0.249 0.840 0.000) 0.876 21.896 ( 0.249 0.840 0.000) 0.876 21.930 ( -0.372 -0.997 0.000) 1.064 21.930 ( 0.372 -0.997 0.000) 1.064 22.017 ( -0.275 -0.281 0.000) 0.394 22.017 ( 0.275 -0.281 0.000) 0.394 22.064 ( -0.263 -0.449 0.000) 0.520 22.064 ( 0.263 -0.449 0.000) 0.520 26.797 ( -0.323 -1.980 0.000) 2.006 26.797 ( 0.323 -1.980 0.000) 2.006 26.893 ( -0.263 -1.416 0.000) 1.440 26.893 ( 0.263 -1.416 0.000) 1.440 27.259 ( -0.494 1.509 0.000) 1.588 27.259 ( 0.494 1.509 0.000) 1.588 27.298 ( -0.583 1.568 0.000) 1.673 27.298 ( 0.583 1.568 0.000) 1.673 28.693 ( -0.328 0.560 0.000) 0.649 28.693 ( 0.328 0.560 0.000) 0.649 28.716 ( -0.136 -0.218 0.000) 0.257 28.716 ( 0.136 -0.218 0.000) 0.257 33.988 ( -0.543 2.916 0.000) 2.966 33.988 ( 0.543 2.916 0.000) 2.966 34.067 ( -1.156 2.652 0.000) 2.893 34.067 ( 1.156 2.652 0.000) 2.893 34.882 ( -1.460 0.804 0.000) 1.666 34.882 ( 1.460 0.804 0.000) 1.666 35.411 ( -1.235 -5.050 0.000) 5.199 35.411 ( 1.235 -5.050 0.000) 5.199 36.080 ( -0.019 0.007 0.000) 0.020 36.080 ( 0.019 0.007 0.000) 0.020 36.891 ( -0.337 -0.392 0.000) 0.517 36.891 ( 0.337 -0.392 0.000) 0.517 37.498 ( -0.492 9.367 0.000) 9.380 37.498 ( 0.492 9.367 0.000) 9.380 37.720 ( -0.511 -5.273 0.000) 5.298 37.720 ( 0.511 -5.273 0.000) 5.298 38.287 ( -6.505 5.338 0.000) 8.415 38.287 ( 6.505 5.338 0.000) 8.415 38.382 ( -3.197 -1.273 0.000) 3.441 38.382 ( 3.197 -1.273 0.000) 3.441 39.711 ( -0.211 -3.002 0.000) 3.010 39.711 ( 0.211 -3.002 0.000) 3.010 40.146 ( -0.862 -1.195 0.000) 1.473 40.146 ( 0.862 -1.195 0.000) 1.473 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 0.000 21.418) 21.418 0.475 ( 0.000 0.000 22.164) 22.164 0.906 ( 0.000 0.000 35.833) 35.833 0.942 ( 0.000 0.000 0.014) 0.014 1.119 ( 0.000 0.000 -0.514) 0.514 1.169 ( 0.000 0.000 -1.425) 1.425 1.266 ( 0.000 0.000 -2.205) 2.205 1.339 ( 0.000 0.000 -10.284) 10.284 1.380 ( 0.000 0.000 -5.136) 5.136 1.641 ( 0.000 0.000 1.588) 1.588 1.666 ( 0.000 0.000 0.650) 0.650 1.754 ( 0.000 0.000 4.491) 4.491 1.755 ( 0.000 0.000 1.409) 1.409 1.807 ( 0.000 0.000 1.723) 1.723 1.861 ( 0.000 0.000 -0.904) 0.904 1.873 ( 0.000 0.000 -1.852) 1.852 1.913 ( 0.000 0.000 -0.600) 0.600 2.052 ( 0.000 0.000 -3.111) 3.111 2.088 ( 0.000 0.000 3.365) 3.365 2.250 ( 0.000 0.000 3.189) 3.189 2.259 ( 0.000 0.000 1.816) 1.816 2.266 ( 0.000 0.000 -1.550) 1.550 2.367 ( 0.000 0.000 0.113) 0.113 2.475 ( 0.000 0.000 2.687) 2.687 2.487 ( 0.000 0.000 -4.642) 4.642 2.547 ( 0.000 0.000 2.509) 2.509 2.596 ( 0.000 0.000 1.094) 1.094 2.602 ( 0.000 0.000 -8.926) 8.926 2.696 ( 0.000 0.000 -3.948) 3.948 2.735 ( 0.000 0.000 2.248) 2.248 2.858 ( 0.000 0.000 -4.843) 4.843 2.859 ( 0.000 0.000 5.895) 5.895 2.892 ( 0.000 0.000 -0.935) 0.935 2.985 ( 0.000 0.000 -8.292) 8.292 2.995 ( 0.000 0.000 -1.615) 1.615 3.030 ( 0.000 0.000 -0.539) 0.539 3.038 ( 0.000 0.000 -0.734) 0.734 3.082 ( 0.000 0.000 -1.617) 1.617 3.139 ( 0.000 0.000 0.241) 0.241 3.149 ( 0.000 0.000 1.615) 1.615 3.213 ( 0.000 0.000 1.587) 1.587 3.243 ( 0.000 0.000 -0.298) 0.298 3.342 ( 0.000 0.000 -3.948) 3.948 3.377 ( 0.000 0.000 -1.157) 1.157 3.447 ( 0.000 0.000 1.164) 1.164 3.599 ( 0.000 0.000 1.297) 1.297 3.694 ( 0.000 0.000 0.714) 0.714 3.739 ( 0.000 0.000 0.018) 0.018 3.819 ( 0.000 0.000 -0.891) 0.891 3.833 ( 0.000 0.000 8.159) 8.159 3.865 ( 0.000 0.000 -0.995) 0.995 4.103 ( 0.000 0.000 -1.395) 1.395 4.218 ( 0.000 0.000 1.313) 1.313 4.292 ( 0.000 0.000 0.845) 0.845 4.384 ( 0.000 0.000 2.305) 2.305 4.460 ( 0.000 0.000 4.492) 4.492 4.482 ( 0.000 0.000 -3.433) 3.433 4.496 ( 0.000 0.000 -3.242) 3.242 4.527 ( 0.000 0.000 1.499) 1.499 4.584 ( 0.000 0.000 -1.558) 1.558 4.594 ( 0.000 0.000 4.309) 4.309 4.612 ( 0.000 0.000 -1.620) 1.620 4.722 ( 0.000 0.000 -3.332) 3.332 4.930 ( 0.000 0.000 -4.270) 4.270 4.937 ( 0.000 0.000 4.065) 4.065 5.065 ( 0.000 0.000 -1.464) 1.464 5.195 ( 0.000 0.000 2.394) 2.394 5.230 ( 0.000 0.000 2.151) 2.151 5.258 ( 0.000 0.000 0.030) 0.030 5.361 ( 0.000 0.000 -2.793) 2.793 5.597 ( 0.000 0.000 1.927) 1.927 5.629 ( 0.000 0.000 2.178) 2.178 5.730 ( 0.000 0.000 2.501) 2.501 5.789 ( 0.000 0.000 7.326) 7.326 5.869 ( 0.000 0.000 -4.791) 4.791 5.947 ( 0.000 0.000 2.178) 2.178 6.056 ( 0.000 0.000 -2.112) 2.112 6.064 ( 0.000 0.000 -2.272) 2.272 6.194 ( 0.000 0.000 0.187) 0.187 6.232 ( 0.000 0.000 -0.477) 0.477 6.322 ( 0.000 0.000 0.558) 0.558 6.344 ( 0.000 0.000 0.041) 0.041 6.487 ( 0.000 0.000 2.455) 2.455 6.504 ( 0.000 0.000 0.925) 0.925 6.536 ( 0.000 0.000 1.547) 1.547 6.596 ( 0.000 0.000 -1.442) 1.442 6.670 ( 0.000 0.000 -2.227) 2.227 6.737 ( 0.000 0.000 -1.711) 1.711 6.791 ( 0.000 0.000 1.801) 1.801 6.806 ( 0.000 0.000 2.127) 2.127 6.824 ( 0.000 0.000 1.414) 1.414 6.928 ( 0.000 0.000 -1.355) 1.355 6.971 ( 0.000 0.000 -0.203) 0.203 6.999 ( 0.000 0.000 1.158) 1.158 7.024 ( 0.000 0.000 -0.762) 0.762 7.053 ( 0.000 0.000 -2.311) 2.311 7.296 ( 0.000 0.000 -1.011) 1.011 7.456 ( 0.000 0.000 -1.291) 1.291 7.497 ( 0.000 0.000 -8.041) 8.041 7.524 ( 0.000 0.000 -4.277) 4.277 7.686 ( 0.000 0.000 6.212) 6.212 7.733 ( 0.000 0.000 1.664) 1.664 7.741 ( 0.000 0.000 0.303) 0.303 7.859 ( 0.000 0.000 -3.067) 3.067 7.913 ( 0.000 0.000 0.779) 0.779 7.914 ( 0.000 0.000 1.125) 1.125 7.965 ( 0.000 0.000 0.790) 0.790 8.092 ( 0.000 0.000 -2.678) 2.678 8.474 ( 0.000 0.000 0.218) 0.218 8.503 ( 0.000 0.000 -0.482) 0.482 8.578 ( 0.000 0.000 6.921) 6.921 8.584 ( 0.000 0.000 0.676) 0.676 8.663 ( 0.000 0.000 -2.297) 2.297 8.918 ( 0.000 0.000 -6.327) 6.327 8.966 ( 0.000 0.000 0.156) 0.156 8.973 ( 0.000 0.000 -0.045) 0.045 9.234 ( 0.000 0.000 2.103) 2.103 9.263 ( 0.000 0.000 1.149) 1.149 9.630 ( 0.000 0.000 0.495) 0.495 9.631 ( 0.000 0.000 0.351) 0.351 9.992 ( 0.000 0.000 4.208) 4.208 10.084 ( 0.000 0.000 -1.118) 1.118 10.118 ( 0.000 0.000 -2.130) 2.130 10.242 ( 0.000 0.000 -5.069) 5.069 10.584 ( 0.000 0.000 1.077) 1.077 10.718 ( 0.000 0.000 -6.189) 6.189 10.910 ( 0.000 0.000 4.842) 4.842 11.085 ( 0.000 0.000 -1.909) 1.909 11.375 ( 0.000 0.000 13.133) 13.133 11.545 ( 0.000 0.000 0.319) 0.319 11.583 ( 0.000 0.000 -0.985) 0.985 11.866 ( 0.000 0.000 -7.632) 7.632 16.327 ( 0.000 0.000 0.498) 0.498 16.354 ( 0.000 0.000 -0.533) 0.533 16.461 ( 0.000 0.000 0.175) 0.175 16.487 ( 0.000 0.000 -0.876) 0.876 16.589 ( 0.000 0.000 0.475) 0.475 16.612 ( 0.000 0.000 -0.423) 0.423 16.631 ( 0.000 0.000 0.590) 0.590 16.632 ( 0.000 0.000 0.483) 0.483 17.107 ( 0.000 0.000 1.065) 1.065 17.169 ( 0.000 0.000 -1.259) 1.259 17.213 ( 0.000 0.000 -0.204) 0.204 17.217 ( 0.000 0.000 -0.347) 0.347 17.479 ( 0.000 0.000 0.091) 0.091 17.486 ( 0.000 0.000 -0.167) 0.167 17.615 ( 0.000 0.000 0.606) 0.606 17.668 ( 0.000 0.000 -1.843) 1.843 17.767 ( 0.000 0.000 1.839) 1.839 17.815 ( 0.000 0.000 -0.441) 0.441 17.832 ( 0.000 0.000 0.427) 0.427 17.850 ( 0.000 0.000 -0.295) 0.295 18.647 ( 0.000 0.000 0.442) 0.442 18.668 ( 0.000 0.000 -0.363) 0.363 18.735 ( 0.000 0.000 1.459) 1.459 18.814 ( 0.000 0.000 -1.550) 1.550 21.709 ( 0.000 0.000 0.779) 0.779 21.729 ( 0.000 0.000 0.200) 0.200 21.732 ( 0.000 0.000 0.106) 0.106 21.761 ( 0.000 0.000 -1.308) 1.308 21.842 ( 0.000 0.000 0.291) 0.291 21.865 ( 0.000 0.000 -0.597) 0.597 21.909 ( 0.000 0.000 0.941) 0.941 21.940 ( 0.000 0.000 -0.264) 0.264 22.039 ( 0.000 0.000 0.366) 0.366 22.057 ( 0.000 0.000 -0.332) 0.332 22.088 ( 0.000 0.000 0.890) 0.890 22.139 ( 0.000 0.000 -1.022) 1.022 26.913 ( 0.000 0.000 0.764) 0.764 26.963 ( 0.000 0.000 -1.184) 1.184 26.998 ( 0.000 0.000 0.342) 0.342 27.015 ( 0.000 0.000 -0.317) 0.317 27.043 ( 0.000 0.000 0.282) 0.282 27.058 ( 0.000 0.000 -0.304) 0.304 27.280 ( 0.000 0.000 0.787) 0.787 27.312 ( 0.000 0.000 -0.469) 0.469 28.627 ( 0.000 0.000 0.386) 0.386 28.664 ( 0.000 0.000 -1.053) 1.053 28.723 ( 0.000 0.000 0.316) 0.316 28.746 ( 0.000 0.000 -0.562) 0.562 33.673 ( 0.000 0.000 0.348) 0.348 33.691 ( 0.000 0.000 -0.342) 0.342 34.033 ( 0.000 0.000 0.299) 0.299 34.037 ( 0.000 0.000 0.107) 0.107 34.814 ( 0.000 0.000 1.770) 1.770 34.901 ( 0.000 0.000 -1.568) 1.568 35.071 ( 0.000 0.000 5.455) 5.455 35.528 ( 0.000 0.000 -16.157) 16.157 36.454 ( 0.000 0.000 19.672) 19.672 36.809 ( 0.000 0.000 0.221) 0.221 36.816 ( 0.000 0.000 -0.069) 0.069 36.898 ( 0.000 0.000 -2.873) 2.873 37.226 ( 0.000 0.000 3.542) 3.542 37.635 ( 0.000 0.000 1.097) 1.097 37.661 ( 0.000 0.000 -12.343) 12.343 37.702 ( 0.000 0.000 -1.511) 1.511 38.230 ( 0.000 0.000 0.756) 0.756 38.265 ( 0.000 0.000 -0.570) 0.570 38.664 ( 0.000 0.000 3.242) 3.242 38.715 ( 0.000 0.000 0.443) 0.443 38.961 ( 0.000 0.000 1.601) 1.601 39.036 ( 0.000 0.000 -1.335) 1.335 40.012 ( 0.000 0.000 7.302) 7.302 40.434 ( 0.000 0.000 -8.618) 8.618 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 14.143 0.000 14.497) 20.253 0.673 ( 12.152 0.000 17.409) 21.231 0.970 ( 2.975 0.000 0.602) 3.035 1.050 ( 9.273 0.000 10.984) 14.375 1.161 ( -0.661 0.000 -0.972) 1.175 1.178 ( 3.698 0.000 6.936) 7.860 1.274 ( 8.148 0.000 7.237) 10.897 1.386 ( 4.779 0.000 -10.452) 11.493 1.454 ( 8.382 0.000 -5.606) 10.084 1.662 ( 1.839 0.000 2.508) 3.110 1.686 ( 1.903 0.000 0.194) 1.913 1.724 ( -2.667 0.000 2.859) 3.909 1.753 ( 1.444 0.000 3.841) 4.103 1.770 ( -3.860 0.000 2.687) 4.703 1.844 ( -1.671 0.000 -1.572) 2.295 1.848 ( -2.104 0.000 -1.175) 2.410 1.934 ( 0.730 0.000 -1.871) 2.008 2.048 ( -0.421 0.000 -2.881) 2.912 2.103 ( 0.796 0.000 1.484) 1.685 2.212 ( -2.107 0.000 1.226) 2.438 2.225 ( -2.226 0.000 2.650) 3.461 2.262 ( -1.904 0.000 1.181) 2.241 2.375 ( 0.696 0.000 -0.472) 0.841 2.430 ( -4.638 0.000 -1.104) 4.767 2.476 ( -0.165 0.000 0.787) 0.804 2.537 ( -3.529 0.000 0.855) 3.631 2.563 ( -3.631 0.000 -8.006) 8.791 2.599 ( 2.738 0.000 0.521) 2.787 2.690 ( -3.579 0.000 2.396) 4.307 2.694 ( -3.270 0.000 0.761) 3.357 2.819 ( -1.610 0.000 0.382) 1.654 2.828 ( -0.495 0.000 -5.646) 5.668 2.914 ( -2.961 0.000 -4.766) 5.610 2.945 ( 2.736 0.000 3.005) 4.064 2.991 ( 0.437 0.000 -5.840) 5.857 3.025 ( -0.379 0.000 0.478) 0.610 3.101 ( 2.498 0.000 1.732) 3.040 3.108 ( -1.242 0.000 4.229) 4.407 3.169 ( 3.649 0.000 -0.340) 3.665 3.198 ( 3.352 0.000 -0.366) 3.372 3.254 ( 1.060 0.000 -1.107) 1.533 3.259 ( 2.776 0.000 0.471) 2.816 3.315 ( -1.499 0.000 0.454) 1.566 3.364 ( 2.590 0.000 -3.682) 4.502 3.424 ( 1.633 0.000 -0.255) 1.652 3.586 ( -1.479 0.000 -0.342) 1.518 3.660 ( -3.162 0.000 -0.223) 3.170 3.709 ( -1.554 0.000 -1.487) 2.151 3.778 ( -2.759 0.000 3.390) 4.371 3.800 ( -1.893 0.000 9.945) 10.124 3.929 ( 3.773 0.000 -3.516) 5.157 4.102 ( -2.129 0.000 -3.303) 3.930 4.187 ( -3.415 0.000 2.448) 4.202 4.252 ( -2.452 0.000 1.865) 3.081 4.365 ( -2.188 0.000 3.203) 3.879 4.374 ( -2.591 0.000 2.035) 3.295 4.383 ( -4.993 0.000 -0.486) 5.017 4.502 ( -2.223 0.000 -1.383) 2.618 4.549 ( -0.064 0.000 -1.969) 1.970 4.594 ( 1.899 0.000 -1.928) 2.706 4.631 ( 1.753 0.000 -1.371) 2.226 4.702 ( 6.193 0.000 -3.688) 7.208 4.767 ( 7.681 0.000 6.562) 10.102 4.902 ( -3.338 0.000 1.704) 3.748 4.995 ( -4.540 0.000 -2.747) 5.307 5.033 ( 5.698 0.000 -2.950) 6.417 5.158 ( -2.933 0.000 1.309) 3.211 5.227 ( -2.927 0.000 -0.321) 2.945 5.314 ( 8.491 0.000 1.548) 8.631 5.421 ( 6.358 0.000 -2.483) 6.825 5.542 ( -3.674 0.000 2.417) 4.397 5.614 ( -4.073 0.000 1.436) 4.319 5.713 ( 0.289 0.000 3.323) 3.335 5.721 ( -6.508 0.000 7.480) 9.915 5.859 ( 0.818 0.000 -1.779) 1.958 6.000 ( -5.850 0.000 -2.650) 6.423 6.022 ( 4.124 0.000 -1.038) 4.253 6.112 ( -0.841 0.000 -0.893) 1.227 6.112 ( -4.706 0.000 1.156) 4.846 6.247 ( -0.596 0.000 -3.037) 3.095 6.313 ( 2.718 0.000 2.727) 3.850 6.384 ( -4.482 0.000 4.890) 6.633 6.458 ( 2.431 0.000 0.122) 2.434 6.553 ( 2.502 0.000 -2.525) 3.554 6.554 ( -1.575 0.000 1.646) 2.278 6.559 ( -1.637 0.000 -1.867) 2.483 6.688 ( 0.349 0.000 -3.964) 3.979 6.733 ( -1.199 0.000 -2.859) 3.100 6.761 ( 1.441 0.000 2.875) 3.215 6.814 ( -0.274 0.000 1.247) 1.277 6.896 ( 2.981 0.000 -1.712) 3.438 6.919 ( 0.038 0.000 -0.476) 0.477 7.038 ( 3.778 0.000 -0.357) 3.795 7.044 ( 4.624 0.000 1.164) 4.768 7.056 ( 2.426 0.000 -0.579) 2.494 7.141 ( 7.574 0.000 -3.228) 8.233 7.264 ( -2.707 0.000 0.764) 2.813 7.398 ( -3.987 0.000 1.284) 4.189 7.526 ( 2.661 0.000 -8.003) 8.434 7.600 ( 4.041 0.000 -5.576) 6.886 7.665 ( -1.434 0.000 5.612) 5.792 7.740 ( -0.994 0.000 1.360) 1.684 7.779 ( 1.564 0.000 -0.817) 1.764 7.832 ( -2.455 0.000 -2.707) 3.654 7.859 ( -1.432 0.000 2.109) 2.549 8.003 ( 2.841 0.000 0.263) 2.853 8.035 ( 6.901 0.000 -7.011) 9.838 8.115 ( 1.917 0.000 -2.097) 2.841 8.476 ( 0.014 0.000 1.382) 1.382 8.499 ( -0.154 0.000 -0.227) 0.274 8.562 ( -2.640 0.000 0.678) 2.726 8.596 ( 1.930 0.000 5.654) 5.975 8.652 ( -1.160 0.000 -2.494) 2.751 8.898 ( -3.011 0.000 3.672) 4.748 8.917 ( 0.148 0.000 -6.206) 6.208 9.072 ( 3.621 0.000 -7.037) 7.914 9.263 ( 3.567 0.000 2.571) 4.397 9.325 ( 5.479 0.000 0.497) 5.502 9.530 ( -1.424 0.000 6.642) 6.793 9.779 ( 3.311 0.000 -7.969) 8.629 10.008 ( 0.409 0.000 3.612) 3.635 10.076 ( -0.809 0.000 -1.155) 1.410 10.111 ( -0.632 0.000 -2.180) 2.270 10.227 ( -1.579 0.000 -4.745) 5.001 10.571 ( 0.463 0.000 1.555) 1.623 10.670 ( -2.278 0.000 -0.807) 2.416 10.881 ( -2.959 0.000 4.273) 5.197 11.040 ( -4.401 0.000 -1.904) 4.795 11.364 ( 0.763 0.000 12.083) 12.107 11.542 ( 0.304 0.000 1.433) 1.465 11.629 ( 3.528 0.000 -1.775) 3.949 11.836 ( -2.253 0.000 -7.764) 8.084 16.340 ( 1.412 0.000 0.492) 1.495 16.368 ( 1.509 0.000 -0.583) 1.617 16.467 ( 0.587 0.000 0.107) 0.597 16.488 ( 0.344 0.000 -0.389) 0.519 16.580 ( -0.893 0.000 0.467) 1.007 16.601 ( -2.635 0.000 0.565) 2.695 16.603 ( -0.856 0.000 -0.424) 0.955 16.613 ( -1.993 0.000 0.213) 2.004 17.115 ( 0.767 0.000 0.927) 1.203 17.169 ( 0.089 0.000 -1.109) 1.113 17.199 ( -1.167 0.000 -0.131) 1.175 17.202 ( -1.036 0.000 -0.055) 1.038 17.494 ( 1.520 0.000 0.138) 1.526 17.507 ( 2.116 0.000 -0.346) 2.144 17.618 ( -0.141 0.000 0.435) 0.457 17.660 ( -0.489 0.000 -1.348) 1.434 17.768 ( 0.373 0.000 1.899) 1.935 17.825 ( 0.793 0.000 -0.573) 0.978 17.825 ( -0.532 0.000 0.743) 0.913 17.857 ( 0.507 0.000 -0.507) 0.717 18.654 ( 0.827 0.000 0.511) 0.972 18.678 ( 1.019 0.000 -0.386) 1.090 18.738 ( 0.220 0.000 1.453) 1.470 18.808 ( -0.997 0.000 -1.143) 1.517 21.705 ( -0.148 0.000 1.099) 1.109 21.728 ( -0.168 0.000 0.192) 0.255 21.730 ( -0.133 0.000 0.107) 0.170 21.741 ( -0.938 0.000 0.299) 0.985 21.846 ( 0.566 0.000 0.498) 0.754 21.880 ( 1.433 0.000 -0.776) 1.630 21.900 ( -0.063 0.000 1.594) 1.595 21.965 ( 0.723 0.000 -1.593) 1.750 22.038 ( -0.076 0.000 0.392) 0.399 22.058 ( 0.166 0.000 -0.390) 0.424 22.066 ( -1.254 0.000 1.168) 1.713 22.140 ( -0.767 0.000 -2.108) 2.243 26.905 ( -0.036 0.000 1.466) 1.466 26.971 ( 0.319 0.000 -1.637) 1.668 26.989 ( -0.851 0.000 0.380) 0.932 27.009 ( -0.549 0.000 -0.384) 0.670 27.057 ( 1.489 0.000 0.394) 1.540 27.077 ( 1.805 0.000 -0.396) 1.848 27.264 ( -1.720 0.000 0.748) 1.876 27.293 ( -1.756 0.000 -0.465) 1.816 28.634 ( 0.678 0.000 0.364) 0.769 28.670 ( 0.572 0.000 -1.033) 1.181 28.718 ( -0.691 0.000 0.091) 0.697 28.738 ( -0.648 0.000 -0.690) 0.947 33.702 ( 2.739 0.000 0.350) 2.761 33.726 ( 3.136 0.000 -0.688) 3.210 34.012 ( -2.074 0.000 0.289) 2.094 34.017 ( -2.110 0.000 0.099) 2.112 34.786 ( 1.709 0.000 4.997) 5.281 35.055 ( -1.693 0.000 5.504) 5.758 35.134 ( 12.495 0.000 -16.735) 20.885 35.511 ( -1.734 0.000 -15.978) 16.072 36.434 ( -1.905 0.000 19.163) 19.258 36.588 ( -12.149 0.000 15.933) 20.036 36.884 ( -1.392 0.000 -3.264) 3.548 36.885 ( 0.491 0.000 -5.310) 5.332 37.226 ( -0.025 0.000 3.887) 3.887 37.396 ( -13.850 0.000 15.382) 20.699 37.658 ( -0.265 0.000 -12.153) 12.156 37.718 ( 0.383 0.000 -4.030) 4.048 37.921 ( 0.815 0.000 8.030) 8.071 38.274 ( -6.851 0.000 -6.383) 9.364 38.581 ( -7.626 0.000 3.971) 8.598 38.671 ( -4.940 0.000 -0.041) 4.940 39.239 ( 20.698 0.000 2.058) 20.800 39.593 ( 26.311 0.000 -20.526) 33.371 40.018 ( 0.277 0.000 6.508) 6.513 40.400 ( -3.568 0.000 -7.918) 8.684 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 8.502 0.000 7.434) 11.294 0.878 ( 10.146 0.000 5.287) 11.441 1.040 ( 1.889 0.000 -1.139) 2.206 1.109 ( -2.631 0.000 0.630) 2.705 1.189 ( 6.902 0.000 3.727) 7.844 1.229 ( 7.144 0.000 4.789) 8.600 1.505 ( 7.115 0.000 -8.303) 10.935 1.525 ( 7.485 0.000 -1.488) 7.632 1.607 ( -3.792 0.000 3.332) 5.048 1.618 ( -8.170 0.000 5.280) 9.728 1.691 ( 7.717 0.000 5.380) 9.407 1.718 ( -0.358 0.000 -0.206) 0.412 1.745 ( 3.884 0.000 1.659) 4.223 1.791 ( -2.106 0.000 -0.298) 2.127 1.813 ( -1.025 0.000 -0.394) 1.099 1.852 ( 7.398 0.000 -3.146) 8.039 1.918 ( -2.329 0.000 -1.688) 2.876 2.072 ( 2.723 0.000 -3.180) 4.187 2.073 ( -4.082 0.000 -0.673) 4.137 2.169 ( -2.759 0.000 3.397) 4.377 2.184 ( -0.867 0.000 -1.918) 2.105 2.230 ( -1.100 0.000 1.388) 1.771 2.338 ( -3.421 0.000 0.963) 3.554 2.375 ( -2.657 0.000 -4.429) 5.165 2.427 ( -2.063 0.000 -0.484) 2.119 2.502 ( -1.409 0.000 0.368) 1.456 2.526 ( -0.163 0.000 -1.653) 1.661 2.572 ( -3.342 0.000 0.221) 3.349 2.647 ( -0.365 0.000 2.958) 2.980 2.647 ( -0.848 0.000 2.046) 2.214 2.793 ( -1.558 0.000 1.243) 1.993 2.821 ( -3.367 0.000 -1.548) 3.706 2.907 ( 3.091 0.000 -0.273) 3.103 2.972 ( -0.545 0.000 0.849) 1.009 3.028 ( 1.560 0.000 1.733) 2.332 3.037 ( 4.334 0.000 -5.286) 6.835 3.103 ( 0.422 0.000 5.196) 5.213 3.128 ( 0.302 0.000 1.529) 1.558 3.168 ( 0.145 0.000 3.636) 3.639 3.253 ( 2.305 0.000 -0.891) 2.471 3.279 ( 1.158 0.000 -2.348) 2.618 3.285 ( -0.002 0.000 -0.386) 0.386 3.355 ( 2.083 0.000 -2.974) 3.631 3.424 ( 1.902 0.000 -3.332) 3.836 3.506 ( 5.837 0.000 -1.359) 5.993 3.582 ( 1.613 0.000 -1.338) 2.095 3.589 ( -3.150 0.000 1.561) 3.516 3.704 ( -1.145 0.000 -0.554) 1.272 3.728 ( -0.849 0.000 1.853) 2.038 3.751 ( -2.803 0.000 6.774) 7.331 3.965 ( -0.099 0.000 -6.947) 6.947 4.035 ( -4.064 0.000 -5.418) 6.773 4.146 ( 0.640 0.000 4.029) 4.079 4.240 ( 1.558 0.000 2.513) 2.957 4.300 ( -4.433 0.000 2.725) 5.204 4.330 ( -1.203 0.000 4.015) 4.191 4.370 ( 0.829 0.000 -0.546) 0.992 4.431 ( -4.205 0.000 -2.009) 4.660 4.531 ( 0.257 0.000 -4.200) 4.208 4.628 ( 0.848 0.000 -1.690) 1.891 4.736 ( 7.417 0.000 0.429) 7.429 4.816 ( -5.303 0.000 0.312) 5.312 4.834 ( 5.423 0.000 -3.462) 6.434 4.857 ( 2.241 0.000 6.465) 6.842 4.932 ( -1.405 0.000 -2.643) 2.994 5.073 ( -5.644 0.000 0.738) 5.692 5.105 ( 2.212 0.000 -2.672) 3.469 5.167 ( -3.157 0.000 -2.157) 3.823 5.439 ( -0.391 0.000 4.842) 4.858 5.463 ( -4.416 0.000 3.267) 5.493 5.534 ( -2.706 0.000 1.126) 2.931 5.540 ( 2.031 0.000 -0.728) 2.158 5.654 ( 5.521 0.000 2.503) 6.062 5.740 ( 1.919 0.000 2.553) 3.194 5.876 ( -4.325 0.000 -3.536) 5.587 5.886 ( 0.981 0.000 -1.991) 2.219 6.000 ( -4.220 0.000 4.049) 5.849 6.034 ( -2.055 0.000 -0.455) 2.105 6.150 ( 2.615 0.000 -3.690) 4.523 6.212 ( -2.279 0.000 -4.387) 4.944 6.323 ( -1.515 0.000 4.179) 4.445 6.337 ( -1.505 0.000 3.912) 4.192 6.482 ( 0.227 0.000 3.222) 3.230 6.512 ( -1.950 0.000 4.328) 4.748 6.547 ( 2.162 0.000 -1.235) 2.490 6.606 ( 1.898 0.000 -3.719) 4.175 6.655 ( -2.938 0.000 -3.545) 4.604 6.690 ( -2.965 0.000 -4.631) 5.499 6.787 ( 0.731 0.000 2.967) 3.056 6.809 ( -0.510 0.000 2.319) 2.374 6.958 ( 3.374 0.000 -1.869) 3.857 6.959 ( 3.395 0.000 -1.682) 3.789 7.099 ( 2.358 0.000 0.481) 2.406 7.101 ( 2.538 0.000 2.739) 3.734 7.152 ( 5.295 0.000 -0.803) 5.356 7.221 ( -0.877 0.000 4.855) 4.933 7.240 ( 1.828 0.000 -1.889) 2.628 7.328 ( -3.021 0.000 3.447) 4.583 7.564 ( 0.579 0.000 -3.358) 3.408 7.636 ( -2.223 0.000 -3.780) 4.385 7.666 ( 2.071 0.000 0.385) 2.106 7.679 ( -0.883 0.000 0.517) 1.023 7.766 ( -2.213 0.000 -2.872) 3.626 7.777 ( -3.089 0.000 -2.286) 3.843 7.912 ( 4.950 0.000 2.094) 5.374 8.033 ( -0.272 0.000 -0.595) 0.654 8.126 ( 3.029 0.000 -5.007) 5.852 8.149 ( 1.448 0.000 -1.434) 2.038 8.470 ( -0.337 0.000 2.950) 2.969 8.504 ( -2.749 0.000 2.132) 3.478 8.512 ( 1.518 0.000 0.004) 1.518 8.613 ( -2.797 0.000 -1.896) 3.379 8.651 ( 3.821 0.000 3.992) 5.526 8.829 ( -4.365 0.000 3.783) 5.776 8.936 ( 2.065 0.000 -6.060) 6.402 9.075 ( -2.801 0.000 -7.135) 7.665 9.365 ( 6.533 0.000 2.837) 7.122 9.450 ( 7.246 0.000 0.180) 7.248 9.530 ( -0.191 0.000 4.877) 4.881 9.739 ( -6.327 0.000 -3.786) 7.374 10.007 ( 0.488 0.000 3.681) 3.714 10.056 ( -1.295 0.000 -0.874) 1.562 10.101 ( -0.034 0.000 -2.484) 2.484 10.183 ( -3.056 0.000 -4.345) 5.312 10.588 ( 1.868 0.000 3.372) 3.855 10.714 ( 5.808 0.000 -3.111) 6.589 10.798 ( -5.648 0.000 3.424) 6.605 10.937 ( -5.782 0.000 -2.074) 6.143 11.424 ( 4.779 0.000 7.781) 9.132 11.547 ( -0.347 0.000 2.781) 2.803 11.694 ( 3.102 0.000 -2.779) 4.164 11.792 ( -2.316 0.000 -6.720) 7.108 16.380 ( 2.756 0.000 0.442) 2.791 16.410 ( 2.730 0.000 -0.690) 2.816 16.479 ( 0.303 0.000 -0.005) 0.303 16.495 ( -0.146 0.000 -0.431) 0.455 16.540 ( -2.978 0.000 0.823) 3.089 16.556 ( -1.516 0.000 0.543) 1.611 16.570 ( -1.977 0.000 -0.363) 2.010 16.582 ( -1.230 0.000 -0.463) 1.315 17.133 ( 1.029 0.000 0.621) 1.202 17.172 ( 0.226 0.000 -0.834) 0.865 17.176 ( -1.257 0.000 -0.059) 1.258 17.186 ( -0.589 0.000 -0.343) 0.682 17.532 ( 2.280 0.000 0.258) 2.294 17.558 ( 2.938 0.000 -0.750) 3.033 17.605 ( -1.153 0.000 0.451) 1.238 17.646 ( -1.193 0.000 -1.285) 1.754 17.781 ( 0.888 0.000 1.769) 1.980 17.814 ( -0.676 0.000 1.231) 1.405 17.843 ( 1.026 0.000 -0.780) 1.288 17.864 ( 0.104 0.000 -0.758) 0.765 18.678 ( 1.581 0.000 0.654) 1.711 18.704 ( 1.641 0.000 -0.365) 1.681 18.736 ( -0.682 0.000 1.148) 1.335 18.777 ( -2.018 0.000 -0.417) 2.060 21.707 ( 0.323 0.000 0.847) 0.907 21.722 ( -0.361 0.000 0.277) 0.455 21.728 ( -0.060 0.000 0.059) 0.084 21.731 ( -0.263 0.000 0.178) 0.318 21.863 ( 1.128 0.000 0.854) 1.415 21.899 ( -0.281 0.000 1.390) 1.418 21.913 ( 1.873 0.000 -1.020) 2.133 21.964 ( -0.645 0.000 -0.981) 1.174 22.036 ( -0.026 0.000 0.450) 0.451 22.048 ( -0.690 0.000 0.581) 0.902 22.064 ( 0.553 0.000 -0.621) 0.831 22.112 ( -1.756 0.000 -1.852) 2.552 26.916 ( 1.036 0.000 1.120) 1.525 26.967 ( -1.343 0.000 0.533) 1.445 26.976 ( 0.300 0.000 -1.328) 1.361 26.997 ( -0.686 0.000 -0.592) 0.906 27.098 ( 2.726 0.000 0.500) 2.772 27.123 ( 2.914 0.000 -0.474) 2.952 27.218 ( -2.970 0.000 0.696) 3.050 27.247 ( -2.959 0.000 -0.528) 3.006 28.652 ( 1.105 0.000 0.310) 1.148 28.685 ( 0.962 0.000 -1.001) 1.388 28.699 ( -1.205 0.000 0.132) 1.213 28.724 ( -0.874 0.000 -0.922) 1.271 33.773 ( 4.532 0.000 0.553) 4.566 33.799 ( 4.347 0.000 -0.503) 4.376 33.954 ( -3.980 0.000 0.311) 3.992 33.961 ( -3.549 0.000 0.041) 3.549 34.850 ( 4.306 0.000 5.334) 6.855 35.008 ( -3.192 0.000 5.568) 6.418 35.302 ( 6.016 0.000 -17.915) 18.898 35.463 ( -3.131 0.000 -15.757) 16.065 36.394 ( -1.920 0.000 18.216) 18.317 36.424 ( -5.057 0.000 19.023) 19.684 36.854 ( -1.374 0.000 -4.210) 4.429 36.866 ( -1.685 0.000 -5.820) 6.059 37.225 ( -0.114 0.000 4.858) 4.859 37.253 ( -3.160 0.000 10.030) 10.516 37.654 ( -0.006 0.000 -11.683) 11.683 37.698 ( -2.073 0.000 -8.739) 8.981 38.028 ( 8.290 0.000 5.740) 10.083 38.238 ( 3.326 0.000 -2.733) 4.305 38.404 ( -10.218 0.000 4.988) 11.371 38.535 ( -8.723 0.000 -0.540) 8.739 39.627 ( 18.341 0.000 2.373) 18.494 39.920 ( 11.574 0.000 -10.661) 15.736 40.004 ( -2.359 0.000 4.476) 5.059 40.293 ( -7.699 0.000 -6.345) 9.977 ======================= Grid point 38 (16/36) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -1.646 0.000 0.313) 1.675 0.981 ( 1.646 0.000 0.313) 1.675 1.039 ( -2.417 0.000 -0.642) 2.500 1.039 ( 2.417 0.000 -0.642) 2.500 1.398 ( -2.687 0.000 6.020) 6.592 1.398 ( 2.687 0.000 6.020) 6.592 1.431 ( -2.911 0.000 6.521) 7.141 1.431 ( 2.911 0.000 6.521) 7.141 1.630 ( -1.213 0.000 -3.356) 3.568 1.630 ( 1.213 0.000 -3.356) 3.568 1.684 ( -0.073 0.000 -4.126) 4.127 1.684 ( 0.073 0.000 -4.126) 4.127 1.799 ( -0.890 0.000 1.394) 1.654 1.799 ( 0.890 0.000 1.394) 1.654 1.835 ( -4.141 0.000 1.184) 4.307 1.835 ( 4.141 0.000 1.184) 4.307 2.017 ( -0.366 0.000 -2.329) 2.358 2.017 ( 0.366 0.000 -2.329) 2.358 2.106 ( -6.403 0.000 -4.874) 8.047 2.106 ( 6.403 0.000 -4.874) 8.047 2.202 ( -0.694 0.000 1.979) 2.098 2.202 ( 0.694 0.000 1.979) 2.098 2.316 ( -0.217 0.000 -3.656) 3.662 2.316 ( 0.217 0.000 -3.656) 3.662 2.452 ( -2.481 0.000 1.860) 3.100 2.452 ( 2.481 0.000 1.860) 3.100 2.534 ( -0.556 0.000 1.556) 1.652 2.534 ( 0.556 0.000 1.556) 1.652 2.656 ( -0.097 0.000 0.856) 0.862 2.656 ( 0.097 0.000 0.856) 0.862 2.765 ( -0.071 0.000 4.691) 4.692 2.765 ( 0.071 0.000 4.691) 4.692 2.946 ( -0.411 0.000 0.733) 0.840 2.946 ( 0.411 0.000 0.733) 0.840 3.071 ( -0.636 0.000 -1.598) 1.720 3.071 ( 0.636 0.000 -1.598) 1.720 3.111 ( -0.044 0.000 2.861) 2.861 3.111 ( 0.044 0.000 2.861) 2.861 3.245 ( -3.925 0.000 -0.069) 3.925 3.245 ( 3.925 0.000 -0.069) 3.925 3.289 ( -0.466 0.000 -1.328) 1.408 3.289 ( 0.466 0.000 -1.328) 1.408 3.392 ( -1.877 0.000 -3.097) 3.621 3.392 ( 1.877 0.000 -3.097) 3.621 3.568 ( -0.008 0.000 3.014) 3.014 3.568 ( 0.008 0.000 3.014) 3.014 3.648 ( -2.201 0.000 -1.152) 2.485 3.648 ( 2.201 0.000 -1.152) 2.485 3.726 ( -0.009 0.000 1.063) 1.063 3.726 ( 0.009 0.000 1.063) 1.063 3.973 ( -1.793 0.000 -7.232) 7.451 3.973 ( 1.793 0.000 -7.232) 7.451 4.204 ( -3.693 0.000 3.941) 5.401 4.204 ( 3.693 0.000 3.941) 5.401 4.296 ( -2.484 0.000 2.542) 3.555 4.296 ( 2.484 0.000 2.542) 3.555 4.381 ( -0.105 0.000 -1.520) 1.524 4.381 ( 0.105 0.000 -1.520) 1.524 4.585 ( -3.525 0.000 -4.673) 5.854 4.585 ( 3.525 0.000 -4.673) 5.854 4.788 ( -1.992 0.000 5.491) 5.842 4.788 ( 1.992 0.000 5.491) 5.842 4.889 ( -2.567 0.000 -0.436) 2.604 4.889 ( 2.567 0.000 -0.436) 2.604 4.960 ( -4.496 0.000 -0.150) 4.499 4.960 ( 4.496 0.000 -0.150) 4.499 5.126 ( -0.125 0.000 -3.784) 3.786 5.126 ( 0.125 0.000 -3.784) 3.786 5.402 ( -0.150 0.000 5.309) 5.311 5.402 ( 0.150 0.000 5.309) 5.311 5.528 ( -1.074 0.000 -0.140) 1.083 5.528 ( 1.074 0.000 -0.140) 1.083 5.757 ( -0.499 0.000 0.133) 0.516 5.757 ( 0.499 0.000 0.133) 0.516 5.875 ( -0.564 0.000 -3.056) 3.108 5.875 ( 0.564 0.000 -3.056) 3.108 5.982 ( -0.595 0.000 2.900) 2.961 5.982 ( 0.595 0.000 2.900) 2.961 6.180 ( -0.112 0.000 -5.864) 5.865 6.180 ( 0.112 0.000 -5.864) 5.865 6.312 ( -0.174 0.000 5.217) 5.220 6.312 ( 0.174 0.000 5.217) 5.220 6.487 ( -0.122 0.000 5.017) 5.018 6.487 ( 0.122 0.000 5.017) 5.018 6.603 ( -1.860 0.000 -2.101) 2.806 6.603 ( 1.860 0.000 -2.101) 2.806 6.635 ( -2.034 0.000 -4.858) 5.266 6.635 ( 2.034 0.000 -4.858) 5.266 6.798 ( -0.072 0.000 3.838) 3.839 6.798 ( 0.072 0.000 3.838) 3.839 6.998 ( -0.001 0.000 -3.335) 3.335 6.998 ( 0.001 0.000 -3.335) 3.335 7.129 ( -0.012 0.000 3.376) 3.376 7.129 ( 0.012 0.000 3.376) 3.376 7.212 ( -3.086 0.000 -0.169) 3.090 7.212 ( 3.086 0.000 -0.169) 3.090 7.269 ( -3.171 0.000 3.467) 4.698 7.269 ( 3.171 0.000 3.467) 4.698 7.576 ( -0.865 0.000 -0.845) 1.210 7.576 ( 0.865 0.000 -0.845) 1.210 7.712 ( -0.040 0.000 -2.391) 2.391 7.712 ( 0.040 0.000 -2.391) 2.391 7.725 ( -0.004 0.000 -2.210) 2.210 7.725 ( 0.004 0.000 -2.210) 2.210 7.995 ( -1.831 0.000 -0.026) 1.831 7.995 ( 1.831 0.000 -0.026) 1.831 8.160 ( -0.027 0.000 -2.654) 2.654 8.160 ( 0.027 0.000 -2.654) 2.654 8.471 ( -0.165 0.000 3.081) 3.085 8.471 ( 0.165 0.000 3.081) 3.085 8.555 ( -2.630 0.000 -0.566) 2.690 8.555 ( 2.630 0.000 -0.566) 2.690 8.737 ( -3.738 0.000 3.607) 5.195 8.737 ( 3.738 0.000 3.607) 5.195 8.999 ( -1.716 0.000 -6.225) 6.458 8.999 ( 1.716 0.000 -6.225) 6.458 9.483 ( -1.791 0.000 3.244) 3.706 9.483 ( 1.791 0.000 3.244) 3.706 9.594 ( -7.059 0.000 -0.235) 7.063 9.594 ( 7.059 0.000 -0.235) 7.063 10.028 ( -1.432 0.000 0.610) 1.557 10.028 ( 1.432 0.000 0.610) 1.557 10.123 ( -2.115 0.000 -3.307) 3.926 10.123 ( 2.115 0.000 -3.307) 3.926 10.675 ( -6.465 0.000 3.522) 7.362 10.675 ( 6.465 0.000 3.522) 7.362 10.828 ( -5.731 0.000 -2.994) 6.466 10.828 ( 5.731 0.000 -2.994) 6.466 11.511 ( -3.526 0.000 4.565) 5.768 11.511 ( 3.526 0.000 4.565) 5.768 11.747 ( -2.192 0.000 -4.435) 4.948 11.747 ( 2.192 0.000 -4.435) 4.948 16.442 ( -3.463 0.000 0.203) 3.469 16.442 ( 3.463 0.000 0.203) 3.469 16.465 ( -2.705 0.000 -0.664) 2.785 16.465 ( 2.705 0.000 -0.664) 2.785 16.528 ( -0.935 0.000 0.754) 1.201 16.528 ( 0.935 0.000 0.754) 1.201 16.561 ( -0.494 0.000 -0.485) 0.692 16.561 ( 0.494 0.000 -0.485) 0.692 17.153 ( -1.073 0.000 0.272) 1.107 17.153 ( 1.073 0.000 0.272) 1.107 17.178 ( -0.245 0.000 -0.607) 0.655 17.178 ( 0.245 0.000 -0.607) 0.655 17.574 ( -1.612 0.000 0.381) 1.656 17.574 ( 1.612 0.000 0.381) 1.656 17.611 ( -2.323 0.000 -1.111) 2.575 17.611 ( 2.323 0.000 -1.111) 2.575 17.799 ( -0.721 0.000 1.592) 1.748 17.799 ( 0.721 0.000 1.592) 1.748 17.859 ( -0.436 0.000 -0.869) 0.972 17.859 ( 0.436 0.000 -0.869) 0.972 18.711 ( -1.719 0.000 0.830) 1.909 18.711 ( 1.719 0.000 0.830) 1.909 18.738 ( -1.904 0.000 -0.266) 1.922 18.738 ( 1.904 0.000 -0.266) 1.922 21.715 ( -0.356 0.000 0.493) 0.608 21.715 ( 0.356 0.000 0.493) 0.608 21.728 ( -0.005 0.000 0.051) 0.051 21.728 ( 0.005 0.000 0.051) 0.051 21.886 ( -0.900 0.000 1.154) 1.464 21.886 ( 0.900 0.000 1.154) 1.464 21.945 ( -1.243 0.000 -0.991) 1.589 21.945 ( 1.243 0.000 -0.991) 1.589 22.039 ( -0.271 0.000 0.463) 0.537 22.039 ( 0.271 0.000 0.463) 0.537 22.082 ( -1.300 0.000 -1.160) 1.743 22.082 ( 1.300 0.000 -1.160) 1.743 26.940 ( -0.968 0.000 0.786) 1.247 26.940 ( 0.968 0.000 0.786) 1.247 26.984 ( -0.269 0.000 -0.930) 0.968 26.984 ( 0.269 0.000 -0.930) 0.968 27.157 ( -3.119 0.000 0.591) 3.175 27.157 ( 3.119 0.000 0.591) 3.175 27.185 ( -3.294 0.000 -0.511) 3.333 27.185 ( 3.294 0.000 -0.511) 3.333 28.675 ( -1.105 0.000 0.230) 1.128 28.675 ( 1.105 0.000 0.230) 1.128 28.705 ( -0.711 0.000 -0.980) 1.211 28.705 ( 0.711 0.000 -0.980) 1.211 33.866 ( -4.210 0.000 0.489) 4.238 33.866 ( 4.210 0.000 0.489) 4.238 33.884 ( -3.551 0.000 -0.217) 3.558 33.884 ( 3.551 0.000 -0.217) 3.558 34.935 ( -4.266 0.000 5.533) 6.987 34.935 ( 4.266 0.000 5.533) 6.987 35.394 ( -3.447 0.000 -16.296) 16.656 35.394 ( 3.447 0.000 -16.296) 16.656 36.376 ( -0.058 0.000 18.034) 18.034 36.376 ( 0.058 0.000 18.034) 18.034 36.843 ( -0.029 0.000 -5.210) 5.210 36.843 ( 0.029 0.000 -5.210) 5.210 37.225 ( -0.016 0.000 6.601) 6.601 37.225 ( 0.016 0.000 6.601) 6.601 37.664 ( -0.270 0.000 -10.922) 10.926 37.664 ( 0.270 0.000 -10.922) 10.926 38.207 ( -10.074 0.000 5.507) 11.481 38.207 ( 10.074 0.000 5.507) 11.481 38.363 ( -8.132 0.000 -0.951) 8.187 38.363 ( 8.132 0.000 -0.951) 8.187 39.900 ( -8.220 0.000 2.405) 8.565 39.900 ( 8.220 0.000 2.405) 8.565 40.117 ( -9.436 0.000 -5.830) 11.092 40.117 ( 9.436 0.000 -5.830) 11.092 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 16.906 15.467) 22.914 0.736 ( 0.000 9.178 17.543) 19.799 1.025 ( 0.000 4.653 2.096) 5.103 1.074 ( 0.000 11.098 3.738) 11.710 1.167 ( 0.000 2.508 0.813) 2.636 1.244 ( 0.000 -1.069 -2.945) 3.133 1.259 ( 0.000 15.364 18.910) 24.365 1.416 ( 0.000 4.660 -6.226) 7.777 1.418 ( 0.000 4.839 -8.595) 9.864 1.642 ( 0.000 -2.434 2.667) 3.611 1.682 ( 0.000 3.530 0.926) 3.649 1.742 ( 0.000 0.160 3.646) 3.649 1.770 ( 0.000 0.880 0.653) 1.096 1.790 ( 0.000 -0.511 0.241) 0.565 1.816 ( 0.000 -4.792 -0.710) 4.845 1.857 ( 0.000 -0.858 -1.253) 1.518 1.952 ( 0.000 4.558 2.037) 4.993 2.026 ( 0.000 -1.992 1.112) 2.281 2.061 ( 0.000 -2.968 3.991) 4.974 2.134 ( 0.000 -3.533 0.391) 3.554 2.252 ( 0.000 2.704 1.508) 3.096 2.273 ( 0.000 -2.965 -0.132) 2.968 2.415 ( 0.000 1.655 -0.165) 1.663 2.466 ( 0.000 3.954 -1.140) 4.116 2.515 ( 0.000 0.149 -2.545) 2.550 2.579 ( 0.000 -0.279 -0.072) 0.288 2.601 ( 0.000 1.098 0.409) 1.171 2.662 ( 0.000 -1.079 0.726) 1.300 2.678 ( 0.000 5.118 -2.409) 5.657 2.712 ( 0.000 2.505 -3.951) 4.678 2.773 ( 0.000 -5.405 -1.330) 5.566 2.842 ( 0.000 -0.286 -1.058) 1.096 2.940 ( 0.000 0.483 -5.765) 5.785 2.948 ( 0.000 -4.341 0.844) 4.423 3.014 ( 0.000 -0.015 -0.573) 0.573 3.062 ( 0.000 0.509 -0.424) 0.663 3.076 ( 0.000 0.378 -2.498) 2.526 3.106 ( 0.000 -2.365 2.796) 3.662 3.157 ( 0.000 3.785 2.858) 4.743 3.168 ( 0.000 4.718 -0.945) 4.812 3.198 ( 0.000 0.500 0.099) 0.510 3.274 ( 0.000 -5.722 -1.271) 5.862 3.330 ( 0.000 8.063 -0.208) 8.066 3.343 ( 0.000 -1.013 1.826) 2.088 3.493 ( 0.000 5.920 -1.153) 6.031 3.509 ( 0.000 -6.249 1.780) 6.498 3.712 ( 0.000 -5.222 4.638) 6.984 3.737 ( 0.000 2.824 1.375) 3.141 3.746 ( 0.000 0.615 0.307) 0.687 3.851 ( 0.000 1.276 -1.195) 1.748 3.884 ( 0.000 0.507 -0.159) 0.531 4.048 ( 0.000 -3.612 -0.515) 3.649 4.180 ( 0.000 -5.139 -3.594) 6.271 4.225 ( 0.000 -0.171 -2.146) 2.153 4.343 ( 0.000 -2.172 -2.295) 3.160 4.388 ( 0.000 -6.547 -1.654) 6.753 4.470 ( 0.000 -2.374 3.764) 4.450 4.500 ( 0.000 2.658 1.208) 2.920 4.568 ( 0.000 -4.147 2.944) 5.086 4.576 ( 0.000 2.964 4.401) 5.306 4.642 ( 0.000 1.563 1.595) 2.233 4.651 ( 0.000 4.398 -1.173) 4.552 4.738 ( 0.000 0.348 -1.250) 1.297 4.884 ( 0.000 -4.861 -5.570) 7.393 4.925 ( 0.000 0.275 5.901) 5.907 5.017 ( 0.000 -3.664 0.830) 3.757 5.165 ( 0.000 -6.417 -1.258) 6.540 5.169 ( 0.000 2.063 -0.858) 2.235 5.354 ( 0.000 5.946 1.379) 6.104 5.407 ( 0.000 2.810 -1.196) 3.054 5.566 ( 0.000 -2.248 1.422) 2.660 5.608 ( 0.000 -2.322 1.878) 2.987 5.736 ( 0.000 1.054 1.679) 1.983 5.754 ( 0.000 1.511 1.278) 1.979 5.895 ( 0.000 -2.814 -1.181) 3.052 5.935 ( 0.000 -0.680 1.588) 1.728 5.988 ( 0.000 -6.465 -1.619) 6.665 6.027 ( 0.000 -2.528 -1.184) 2.791 6.138 ( 0.000 -7.109 0.399) 7.120 6.146 ( 0.000 -7.070 -0.517) 7.089 6.182 ( 0.000 -5.087 3.555) 6.206 6.381 ( 0.000 -12.550 -1.862) 12.687 6.416 ( 0.000 -1.250 0.567) 1.372 6.447 ( 0.000 -1.737 -0.078) 1.739 6.554 ( 0.000 -1.798 1.644) 2.437 6.567 ( 0.000 4.569 -0.491) 4.595 6.599 ( 0.000 3.401 0.222) 3.409 6.687 ( 0.000 -2.442 -0.057) 2.442 6.851 ( 0.000 5.696 3.944) 6.928 6.896 ( 0.000 6.075 3.599) 7.061 6.940 ( 0.000 3.690 -1.059) 3.839 6.957 ( 0.000 4.312 -1.722) 4.643 7.026 ( 0.000 3.237 -0.135) 3.240 7.074 ( 0.000 3.594 -2.788) 4.549 7.104 ( 0.000 2.679 -2.213) 3.475 7.122 ( 0.000 5.536 -1.041) 5.634 7.289 ( 0.000 -1.741 1.291) 2.168 7.446 ( 0.000 -7.102 -2.675) 7.589 7.548 ( 0.000 2.783 -1.206) 3.033 7.555 ( 0.000 -1.059 -4.039) 4.176 7.651 ( 0.000 -1.344 0.446) 1.416 7.669 ( 0.000 -3.337 0.273) 3.348 7.750 ( 0.000 2.452 1.943) 3.128 7.765 ( 0.000 -0.520 1.295) 1.396 7.816 ( 0.000 -4.219 0.809) 4.296 7.911 ( 0.000 1.577 -3.707) 4.028 8.060 ( 0.000 3.281 1.605) 3.653 8.150 ( 0.000 0.021 -0.746) 0.746 8.431 ( 0.000 -4.887 0.905) 4.970 8.442 ( 0.000 -1.969 0.073) 1.970 8.581 ( 0.000 -0.488 0.281) 0.563 8.657 ( 0.000 -0.891 -2.686) 2.830 8.815 ( 0.000 8.376 -3.112) 8.935 8.936 ( 0.000 2.811 -3.933) 4.835 9.064 ( 0.000 6.644 0.142) 6.645 9.162 ( 0.000 11.819 -4.949) 12.813 9.286 ( 0.000 4.126 1.762) 4.486 9.316 ( 0.000 4.628 1.093) 4.755 9.628 ( 0.000 -0.379 0.273) 0.467 9.684 ( 0.000 2.070 -3.304) 3.899 9.983 ( 0.000 0.603 3.453) 3.505 10.092 ( 0.000 0.648 -1.777) 1.892 10.152 ( 0.000 2.885 -4.991) 5.765 10.232 ( 0.000 -0.876 -4.179) 4.270 10.534 ( 0.000 -4.249 0.259) 4.257 10.586 ( 0.000 -8.060 -2.891) 8.563 10.914 ( 0.000 -9.309 10.414) 13.969 11.010 ( 0.000 1.931 1.793) 2.636 11.266 ( 0.000 -1.126 6.645) 6.740 11.458 ( 0.000 2.716 -2.429) 3.643 11.706 ( 0.000 6.065 3.264) 6.887 12.041 ( 0.000 -0.668 -11.798) 11.817 16.277 ( 0.000 -3.420 0.261) 3.430 16.290 ( 0.000 -4.408 -0.015) 4.408 16.489 ( 0.000 1.488 -0.200) 1.501 16.513 ( 0.000 1.250 -1.092) 1.660 16.577 ( 0.000 -0.989 1.280) 1.617 16.596 ( 0.000 0.315 0.635) 0.709 16.654 ( 0.000 1.930 0.883) 2.122 16.679 ( 0.000 2.174 -0.251) 2.188 17.113 ( 0.000 0.366 1.142) 1.199 17.173 ( 0.000 0.107 -1.139) 1.144 17.193 ( 0.000 -0.676 -0.745) 1.006 17.195 ( 0.000 -1.206 -0.588) 1.342 17.486 ( 0.000 0.625 -0.041) 0.626 17.487 ( 0.000 0.140 -0.259) 0.295 17.610 ( 0.000 -0.400 0.452) 0.603 17.654 ( 0.000 -1.074 -1.383) 1.751 17.740 ( 0.000 -1.776 1.366) 2.240 17.773 ( 0.000 -3.020 -0.201) 3.027 17.844 ( 0.000 0.710 0.683) 0.985 17.857 ( 0.000 0.268 -0.080) 0.280 18.679 ( 0.000 2.494 0.435) 2.532 18.707 ( 0.000 2.520 -1.099) 2.749 18.745 ( 0.000 1.270 0.824) 1.514 18.817 ( 0.000 0.263 -1.672) 1.693 21.704 ( 0.000 -0.396 0.619) 0.735 21.721 ( 0.000 -2.076 1.184) 2.390 21.728 ( 0.000 -0.104 0.190) 0.217 21.731 ( 0.000 -0.114 0.110) 0.159 21.848 ( 0.000 0.333 -0.129) 0.357 21.863 ( 0.000 -0.162 -0.519) 0.543 21.902 ( 0.000 -0.351 1.392) 1.435 21.931 ( 0.000 -0.785 0.004) 0.785 22.023 ( 0.000 -1.244 0.908) 1.540 22.036 ( 0.000 -0.218 -0.258) 0.338 22.083 ( 0.000 -0.394 0.881) 0.965 22.104 ( 0.000 -1.193 0.485) 1.288 26.854 ( 0.000 -2.821 1.082) 3.021 26.905 ( 0.000 -3.337 -0.961) 3.473 27.029 ( 0.000 -0.579 0.038) 0.580 27.031 ( 0.000 0.314 0.143) 0.345 27.073 ( 0.000 2.328 0.092) 2.329 27.088 ( 0.000 3.975 -0.506) 4.007 27.252 ( 0.000 -2.146 0.826) 2.299 27.290 ( 0.000 -1.303 -0.986) 1.634 28.635 ( 0.000 0.496 0.177) 0.527 28.663 ( 0.000 -0.151 -0.871) 0.884 28.727 ( 0.000 0.326 0.154) 0.360 28.745 ( 0.000 -0.050 -0.573) 0.575 33.689 ( 0.000 1.369 0.144) 1.376 33.694 ( 0.000 1.214 -0.045) 1.215 34.143 ( 0.000 8.871 1.566) 9.008 34.359 ( 0.000 12.729 -12.475) 17.823 34.820 ( 0.000 2.303 0.302) 2.323 34.868 ( 0.000 -2.405 -1.100) 2.645 35.075 ( 0.000 0.596 2.909) 2.969 35.485 ( 0.000 -4.287 -14.986) 15.587 36.403 ( 0.000 -3.939 18.894) 19.300 36.463 ( 0.000 -13.052 18.650) 22.763 36.809 ( 0.000 -0.145 -1.960) 1.966 36.979 ( 0.000 -0.198 -8.690) 8.692 37.338 ( 0.000 8.695 1.876) 8.895 37.390 ( 0.000 -6.566 6.224) 9.047 37.672 ( 0.000 -3.048 -1.387) 3.349 37.779 ( 0.000 1.525 -7.861) 8.007 38.071 ( 0.000 3.623 5.331) 6.446 38.252 ( 0.000 3.204 -1.765) 3.658 38.748 ( 0.000 -0.866 2.612) 2.752 38.875 ( 0.000 -4.064 -2.893) 4.989 39.007 ( 0.000 6.762 5.641) 8.806 39.426 ( 0.000 10.200 -7.449) 12.630 40.235 ( 0.000 15.056 -18.576) 23.911 40.436 ( 0.000 0.196 -9.336) 9.338 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.17 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 5.512 9.856 14.352) 18.262 0.814 ( 6.226 7.068 14.234) 17.068 1.037 ( 1.835 4.264 3.285) 5.687 1.124 ( 0.266 5.129 -0.572) 5.167 1.167 ( 1.055 1.011 -1.066) 1.809 1.197 ( -0.541 2.034 1.762) 2.745 1.391 ( 3.352 3.559 -6.400) 8.053 1.431 ( 10.885 8.710 8.342) 16.246 1.533 ( 7.321 4.830 -3.291) 9.367 1.666 ( 0.742 -0.851 2.687) 2.914 1.695 ( -1.412 1.532 2.206) 3.034 1.730 ( 0.139 -0.471 1.522) 1.600 1.757 ( 1.118 1.936 1.407) 2.642 1.781 ( 0.572 -0.138 -0.028) 0.589 1.802 ( -2.198 -1.579 0.417) 2.738 1.857 ( -0.444 0.035 -0.966) 1.064 1.949 ( 0.764 1.186 0.896) 1.671 2.037 ( 0.297 -2.554 1.853) 3.170 2.098 ( 2.107 3.448 0.396) 4.060 2.136 ( 1.026 -3.331 1.518) 3.801 2.251 ( -0.293 2.639 -0.220) 2.664 2.266 ( -0.057 -2.069 2.258) 3.063 2.353 ( -4.666 0.362 0.355) 4.693 2.466 ( -2.363 3.791 -1.865) 4.841 2.493 ( -1.995 2.039 -3.182) 4.273 2.565 ( -2.497 1.132 -1.370) 3.065 2.593 ( -1.965 2.240 -2.175) 3.689 2.616 ( -1.215 -1.971 1.709) 2.878 2.669 ( -0.481 4.756 1.857) 5.128 2.719 ( 0.188 -1.205 -1.042) 1.604 2.768 ( -0.607 -0.595 -2.580) 2.716 2.869 ( 0.847 -1.600 0.153) 1.817 2.890 ( -1.965 -1.903 -2.497) 3.704 2.930 ( -3.331 -1.133 1.223) 3.725 2.990 ( -0.355 0.284 -4.723) 4.745 3.036 ( -2.154 -0.391 -0.633) 2.279 3.084 ( 0.939 0.796 2.480) 2.768 3.131 ( 1.200 -1.986 -0.806) 2.456 3.162 ( 1.338 0.400 2.185) 2.593 3.195 ( 1.495 -1.141 0.005) 1.881 3.222 ( 2.047 1.517 -0.605) 2.619 3.252 ( -0.968 -1.443 -0.276) 1.760 3.330 ( 0.627 0.173 0.159) 0.670 3.377 ( 2.131 3.293 -1.320) 4.139 3.493 ( 0.743 2.548 -0.186) 2.661 3.520 ( 0.234 -2.464 0.247) 2.487 3.679 ( -2.898 -3.456 2.822) 5.320 3.710 ( -2.137 1.131 1.706) 2.959 3.739 ( -0.126 2.130 -0.467) 2.185 3.815 ( -0.727 1.724 4.496) 4.869 3.956 ( 3.807 1.566 -4.242) 5.911 4.076 ( 1.398 -1.613 -2.457) 3.255 4.155 ( -1.376 -3.115 -1.145) 3.593 4.206 ( -1.849 -1.453 -3.063) 3.862 4.325 ( -1.163 0.296 0.433) 1.276 4.364 ( 0.379 -3.671 -0.379) 3.710 4.452 ( -2.954 4.018 2.800) 5.719 4.512 ( -1.357 -0.700 2.241) 2.712 4.531 ( 0.366 -2.164 1.176) 2.490 4.609 ( -0.144 2.519 -1.126) 2.763 4.678 ( 4.834 -0.564 -0.536) 4.896 4.691 ( 2.738 -0.139 1.837) 3.300 4.731 ( 2.414 0.186 1.411) 2.802 4.863 ( -3.079 -1.823 2.354) 4.283 4.946 ( 1.627 -3.046 -2.552) 4.294 5.065 ( 0.298 -1.227 -2.345) 2.664 5.154 ( 1.601 -1.577 0.150) 2.252 5.193 ( 1.469 -1.346 -0.070) 1.993 5.379 ( 3.200 4.414 0.659) 5.492 5.438 ( 3.297 0.698 -1.563) 3.715 5.493 ( -5.065 -2.755 3.138) 6.564 5.595 ( -2.834 -0.085 -0.576) 2.894 5.730 ( -3.632 2.122 3.469) 5.452 5.754 ( 1.534 2.457 1.668) 3.342 5.848 ( -1.505 -1.914 1.692) 2.965 5.947 ( -1.212 -6.242 -0.854) 6.416 5.994 ( -1.219 -5.448 -1.676) 5.829 6.052 ( 1.164 -3.383 -1.904) 4.053 6.092 ( -2.395 -1.034 0.792) 2.726 6.152 ( 1.329 -6.424 -1.170) 6.664 6.239 ( 3.829 -7.712 2.294) 8.911 6.324 ( -1.746 -3.567 1.560) 4.267 6.417 ( 0.586 -6.460 0.456) 6.503 6.496 ( -0.343 -2.490 -2.237) 3.365 6.518 ( -1.969 1.959 1.501) 3.157 6.565 ( -0.067 -1.414 0.784) 1.618 6.609 ( 0.019 0.075 0.106) 0.132 6.674 ( 0.877 -3.739 -0.132) 3.842 6.837 ( -2.586 4.534 0.906) 5.298 6.870 ( -4.672 2.837 -1.676) 5.717 6.902 ( -1.920 3.257 0.394) 3.801 6.959 ( 0.358 1.405 1.229) 1.901 7.008 ( 0.736 1.671 -0.665) 1.943 7.110 ( 4.088 0.750 0.497) 4.186 7.162 ( 3.652 5.871 -1.928) 7.178 7.190 ( 4.868 5.513 -0.024) 7.355 7.283 ( -0.764 -1.099 0.622) 1.476 7.386 ( -4.294 -2.897 0.886) 5.255 7.506 ( -0.698 -2.271 -2.687) 3.586 7.579 ( -0.937 -1.897 -0.230) 2.128 7.641 ( -0.201 -4.288 -0.829) 4.372 7.684 ( 0.903 -0.629 -1.001) 1.488 7.756 ( -1.275 -0.984 -0.873) 1.831 7.817 ( 3.464 1.698 0.860) 3.952 7.865 ( 3.044 -2.511 -1.058) 4.085 7.923 ( 3.275 1.194 -2.265) 4.157 8.080 ( 1.780 2.882 1.797) 3.835 8.171 ( 2.038 1.039 -0.594) 2.363 8.428 ( 0.389 -3.771 1.515) 4.083 8.468 ( 1.760 -2.538 -0.099) 3.090 8.579 ( -0.130 1.217 0.045) 1.225 8.644 ( -1.388 -0.580 -2.426) 2.855 8.791 ( -1.856 8.331 -1.315) 8.636 8.946 ( 0.581 3.972 -3.547) 5.356 8.997 ( -4.179 7.458 2.830) 9.005 9.216 ( 2.026 9.442 -6.976) 11.912 9.290 ( 1.684 2.897 1.986) 3.895 9.372 ( 4.617 4.013 0.000) 6.117 9.593 ( -0.423 3.781 2.348) 4.471 9.733 ( 1.059 -4.262 -4.557) 6.328 9.991 ( 0.812 0.250 3.747) 3.842 10.084 ( -0.633 0.730 -1.632) 1.896 10.152 ( -0.413 3.069 -3.628) 4.769 10.230 ( -0.474 -0.168 -4.290) 4.320 10.522 ( -0.229 -4.046 0.807) 4.132 10.571 ( -1.011 -6.240 -0.615) 6.352 10.841 ( -4.759 -6.723 6.143) 10.275 10.965 ( -5.530 -3.950 0.487) 6.813 11.333 ( 6.418 1.349 5.797) 8.753 11.517 ( 4.562 2.737 -0.876) 5.391 11.697 ( -0.690 4.724 1.961) 5.161 11.953 ( -7.028 0.550 -7.936) 10.615 16.290 ( 1.302 -3.475 0.287) 3.722 16.303 ( 1.394 -4.220 -0.087) 4.445 16.488 ( -0.556 0.299 -0.301) 0.700 16.507 ( -0.830 -0.025 -0.951) 1.262 16.561 ( -1.604 -0.191 1.412) 2.145 16.580 ( -0.620 0.821 0.374) 1.095 16.641 ( -0.986 2.332 0.743) 2.638 16.669 ( -1.209 2.526 -0.273) 2.814 17.119 ( 0.613 0.275 1.005) 1.209 17.176 ( 0.116 0.432 -1.231) 1.310 17.185 ( -0.623 -1.126 -0.261) 1.313 17.194 ( -0.194 -0.244 -0.648) 0.719 17.501 ( 1.586 0.427 -0.330) 1.675 17.511 ( 2.142 0.423 -0.479) 2.235 17.615 ( 0.229 -0.199 0.227) 0.379 17.654 ( -0.075 -0.491 -1.436) 1.519 17.749 ( 0.944 -1.336 1.435) 2.175 17.778 ( 0.458 -2.775 0.118) 2.815 17.842 ( -0.039 0.495 0.680) 0.842 17.861 ( 0.222 0.128 -0.231) 0.346 18.679 ( 0.137 1.957 0.460) 2.015 18.700 ( -0.187 1.721 -0.288) 1.755 18.745 ( -0.022 0.883 0.895) 1.257 18.808 ( -1.127 0.065 -1.181) 1.634 21.701 ( -0.033 -0.364 0.952) 1.020 21.722 ( -0.077 -0.958 0.519) 1.092 21.727 ( -0.086 -0.140 0.172) 0.238 21.730 ( -0.038 -0.233 0.152) 0.280 21.852 ( 0.498 0.382 0.218) 0.664 21.876 ( 1.292 -0.293 -0.659) 1.480 21.900 ( 0.156 0.097 1.364) 1.376 21.953 ( 1.083 -1.251 -1.089) 1.981 22.025 ( 0.176 -1.214 0.726) 1.425 22.038 ( 0.223 -0.404 -0.274) 0.537 22.068 ( -1.027 -0.163 0.796) 1.310 22.109 ( -0.157 -1.540 -0.442) 1.610 26.849 ( -0.281 -3.050 1.051) 3.238 26.903 ( -0.183 -3.684 -1.028) 3.829 26.992 ( -2.675 -1.425 0.494) 3.071 27.019 ( -1.787 -1.320 -0.613) 2.305 27.097 ( 2.327 3.455 0.398) 4.184 27.120 ( 2.716 4.094 -0.585) 4.947 27.254 ( 0.016 -0.786 0.745) 1.083 27.289 ( -0.280 -0.306 -0.804) 0.904 28.641 ( 0.639 0.519 0.239) 0.858 28.671 ( 0.692 -0.051 -1.014) 1.229 28.721 ( -0.633 0.320 0.107) 0.717 28.739 ( -0.557 0.072 -0.630) 0.845 33.723 ( 3.266 1.801 0.096) 3.731 33.731 ( 3.771 1.354 -0.169) 4.010 34.113 ( -3.001 8.076 1.332) 8.718 34.239 ( -8.755 12.387 -5.051) 15.987 34.790 ( 1.500 1.046 3.960) 4.362 35.010 ( 2.681 -4.199 0.851) 5.054 35.109 ( 6.375 -0.488 -8.686) 10.785 35.468 ( -1.737 -4.292 -14.948) 15.648 36.385 ( -1.768 -3.896 18.308) 18.801 36.419 ( -3.419 -8.484 18.962) 21.053 36.806 ( -0.397 -0.985 -2.950) 3.135 36.966 ( -1.532 0.140 -8.285) 8.427 37.301 ( -2.727 4.418 4.243) 6.705 37.396 ( 0.127 2.624 4.902) 5.562 37.693 ( 0.791 -2.895 -3.558) 4.654 37.747 ( -2.698 3.181 -7.917) 8.948 38.017 ( -0.646 9.113 4.877) 10.356 38.221 ( -2.401 0.905 -2.540) 3.611 38.684 ( -11.058 2.550 1.774) 11.486 38.700 ( -6.356 0.364 1.445) 6.529 39.247 ( 18.086 1.390 3.984) 18.571 39.595 ( 12.340 -2.033 -5.096) 13.505 40.165 ( -5.306 9.834 -10.002) 14.997 40.398 ( -4.203 -0.296 -9.055) 9.987 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 8.655 2.053 7.423) 11.586 0.964 ( 8.290 4.490 4.437) 10.420 1.070 ( -3.836 0.416 -0.284) 3.869 1.115 ( 7.090 3.078 4.365) 8.876 1.137 ( -1.980 -0.668 -2.248) 3.069 1.301 ( 8.030 4.020 5.706) 10.640 1.479 ( 5.073 0.255 -7.481) 9.042 1.559 ( -2.192 -2.278 -0.358) 3.181 1.596 ( -0.185 2.196 0.602) 2.284 1.626 ( -4.617 0.626 4.399) 6.408 1.694 ( 3.090 0.366 1.600) 3.499 1.730 ( 0.779 -1.177 1.007) 1.734 1.765 ( 0.541 -2.197 -0.569) 2.333 1.813 ( -0.795 2.779 0.030) 2.890 1.828 ( 1.067 1.213 -1.290) 2.067 1.859 ( 4.072 1.796 -0.732) 4.510 1.950 ( -1.048 0.151 0.975) 1.440 2.045 ( -1.024 0.605 -0.492) 1.287 2.105 ( 0.196 1.746 -0.755) 1.912 2.176 ( 0.922 1.754 1.444) 2.452 2.235 ( -1.227 -0.213 1.155) 1.699 2.254 ( -0.248 3.301 -2.406) 4.093 2.321 ( 1.108 -1.301 1.830) 2.504 2.368 ( -3.318 4.841 -0.096) 5.870 2.460 ( -2.365 2.228 -1.727) 3.680 2.503 ( -1.364 0.887 -1.880) 2.486 2.548 ( -3.257 0.798 1.584) 3.709 2.603 ( -1.150 3.945 1.221) 4.287 2.643 ( -0.624 1.492 -0.234) 1.634 2.733 ( -1.625 -0.327 1.320) 2.119 2.756 ( 0.579 0.994 2.062) 2.362 2.823 ( -3.176 0.021 0.280) 3.188 2.876 ( -0.514 -1.561 -0.751) 1.807 2.922 ( 0.546 -4.993 3.643) 6.204 2.994 ( -0.122 -3.408 -0.617) 3.466 3.018 ( 2.070 -0.735 -5.044) 5.502 3.091 ( -0.227 0.624 4.281) 4.332 3.156 ( 1.546 -1.795 -1.695) 2.913 3.169 ( -0.466 0.994 0.449) 1.186 3.222 ( 1.635 -1.259 0.260) 2.080 3.242 ( 1.555 -2.493 -0.097) 2.940 3.284 ( 1.785 0.047 -2.246) 2.869 3.355 ( -0.758 -2.057 -2.257) 3.146 3.379 ( -1.525 -1.527 -0.202) 2.168 3.485 ( 1.270 -1.038 1.112) 1.981 3.557 ( 2.909 -0.217 -1.913) 3.489 3.645 ( -0.336 0.031 0.327) 0.470 3.678 ( -1.038 0.553 1.557) 1.951 3.742 ( -0.478 2.531 -0.886) 2.724 3.808 ( -0.518 3.672 6.447) 7.437 3.996 ( 0.608 1.726 -8.296) 8.495 4.063 ( -1.724 2.671 -5.232) 6.122 4.172 ( 2.380 2.538 -0.146) 3.483 4.215 ( 3.821 -1.219 -0.876) 4.106 4.310 ( -0.942 1.068 1.883) 2.361 4.374 ( -2.766 2.547 1.920) 4.222 4.414 ( 0.665 2.439 2.586) 3.616 4.441 ( -2.213 1.835 2.342) 3.708 4.559 ( -0.596 1.376 -2.647) 3.043 4.612 ( 2.117 -1.967 0.337) 2.909 4.728 ( -1.368 -4.721 4.128) 6.419 4.759 ( 3.088 -0.646 0.601) 3.211 4.799 ( 3.846 -1.897 -1.692) 4.610 4.853 ( 2.819 2.747 0.597) 3.981 4.968 ( 2.195 -1.260 -2.780) 3.760 5.023 ( -2.117 -3.078 -3.010) 4.798 5.137 ( -3.636 2.510 0.915) 4.512 5.188 ( -3.563 1.937 -0.201) 4.060 5.393 ( -2.917 -2.306 4.020) 5.476 5.470 ( 2.285 -1.167 0.688) 2.656 5.494 ( -3.818 -1.080 1.145) 4.130 5.545 ( 0.062 0.471 -0.790) 0.922 5.659 ( 1.808 -0.431 3.776) 4.209 5.789 ( -3.762 0.424 2.196) 4.377 5.826 ( 3.530 0.537 -2.250) 4.220 5.918 ( -1.323 -2.398 -1.821) 3.289 5.945 ( -0.489 -1.791 -1.592) 2.446 6.036 ( -0.340 -3.147 -1.419) 3.469 6.120 ( 1.025 -1.630 -0.911) 2.130 6.170 ( 1.417 -3.072 0.518) 3.422 6.265 ( 0.101 -5.444 0.761) 5.498 6.347 ( -1.065 -0.998 2.267) 2.697 6.424 ( 1.132 -2.240 3.680) 4.454 6.453 ( -0.708 -4.285 -0.053) 4.344 6.509 ( -0.709 -3.829 -1.631) 4.222 6.562 ( 0.187 -4.348 2.563) 5.051 6.600 ( 0.014 -0.458 -2.485) 2.527 6.698 ( -1.487 -2.783 -1.009) 3.313 6.754 ( -2.808 -1.680 -1.327) 3.531 6.797 ( -3.425 1.044 1.856) 4.033 6.872 ( 0.165 -5.188 1.142) 5.314 6.950 ( -0.916 -0.120 -4.528) 4.621 7.065 ( 3.374 0.448 2.669) 4.325 7.169 ( -0.049 2.253 3.496) 4.159 7.211 ( 2.323 0.806 -1.716) 2.999 7.254 ( 1.137 2.986 1.622) 3.583 7.277 ( 1.043 2.902 0.005) 3.084 7.336 ( -0.644 1.206 2.848) 3.159 7.499 ( -1.037 -5.287 -1.333) 5.550 7.538 ( -3.003 -4.544 1.403) 5.624 7.638 ( 1.138 -1.910 -0.875) 2.390 7.702 ( 1.202 -0.055 -3.446) 3.650 7.734 ( -1.089 -1.343 -3.236) 3.668 7.830 ( -1.554 1.585 -2.186) 3.116 7.917 ( 2.968 -0.042 -0.852) 3.088 8.018 ( 4.440 0.954 1.208) 4.699 8.108 ( 0.774 3.259 0.534) 3.392 8.209 ( 1.535 1.504 0.892) 2.327 8.458 ( 2.692 -0.999 1.489) 3.234 8.496 ( 1.342 -0.900 0.274) 1.639 8.571 ( -0.932 2.658 -0.607) 2.881 8.603 ( -2.820 -0.413 -1.661) 3.299 8.770 ( 0.001 7.473 1.310) 7.587 8.909 ( -3.476 8.035 5.046) 10.105 8.973 ( 0.863 3.298 -5.090) 6.126 9.198 ( -2.990 7.850 -3.936) 9.277 9.355 ( 4.114 0.775 -0.534) 4.220 9.475 ( 5.846 2.199 -1.053) 6.334 9.615 ( 1.615 5.026 2.042) 5.661 9.700 ( -3.767 -3.211 -1.548) 5.186 10.017 ( 1.951 1.270 2.826) 3.662 10.073 ( -0.526 1.259 -1.319) 1.898 10.132 ( -1.334 2.949 -1.466) 3.553 10.199 ( -2.875 1.134 -3.416) 4.607 10.532 ( 1.672 -4.617 2.595) 5.554 10.589 ( 2.556 -7.228 -0.286) 7.672 10.759 ( -3.688 -6.893 1.210) 7.910 10.841 ( -6.532 -6.053 -1.413) 9.016 11.465 ( 6.595 2.777 4.455) 8.430 11.587 ( 1.834 4.923 1.746) 5.536 11.694 ( 0.881 0.384 -1.197) 1.535 11.831 ( -5.313 0.114 -4.746) 7.125 16.326 ( 2.515 -3.559 0.334) 4.371 16.343 ( 2.750 -3.997 -0.302) 4.861 16.451 ( -3.096 -2.664 -0.060) 4.085 16.469 ( -3.032 -2.747 -0.618) 4.138 16.553 ( 0.965 2.520 0.998) 2.877 16.582 ( 0.725 2.261 -0.266) 2.390 16.618 ( -1.440 2.763 0.412) 3.143 16.638 ( -1.779 2.805 -0.111) 3.323 17.135 ( 0.950 0.143 0.693) 1.184 17.169 ( -0.743 -0.376 -0.083) 0.837 17.180 ( 0.035 0.352 -0.750) 0.829 17.189 ( -0.261 0.278 -0.637) 0.742 17.538 ( 1.989 0.343 -0.346) 2.048 17.560 ( 2.658 0.313 -0.656) 2.756 17.613 ( -0.418 0.635 -0.188) 0.783 17.646 ( -0.872 0.200 -1.500) 1.747 17.770 ( 1.036 -0.785 1.725) 2.160 17.788 ( 0.555 -1.805 1.118) 2.194 17.844 ( 0.215 -0.200 -0.130) 0.322 17.862 ( -0.174 -0.272 -0.539) 0.628 18.689 ( 0.919 0.878 0.619) 1.414 18.707 ( 0.842 0.329 0.165) 0.919 18.739 ( -0.627 0.453 0.622) 0.992 18.776 ( -2.030 -0.107 -0.470) 2.086 21.705 ( 0.372 -0.211 0.720) 0.837 21.719 ( -0.206 -0.382 0.367) 0.568 21.725 ( -0.152 -0.185 0.075) 0.250 21.729 ( -0.053 -0.123 0.082) 0.158 21.867 ( 1.042 0.353 0.580) 1.243 21.901 ( 0.208 0.044 0.827) 0.854 21.909 ( 1.403 -0.240 -0.539) 1.522 21.957 ( -0.470 -0.687 -0.911) 1.234 22.028 ( 0.150 -0.755 0.492) 0.914 22.040 ( -0.233 -0.605 0.197) 0.678 22.056 ( 0.155 -0.446 -0.201) 0.513 22.094 ( -1.193 -1.247 -1.068) 2.030 26.852 ( 0.730 -3.749 0.960) 3.938 26.902 ( 0.156 -4.264 -0.612) 4.311 26.939 ( -2.507 -2.811 0.293) 3.778 26.975 ( -2.411 -2.777 -0.850) 3.775 27.152 ( 3.140 4.039 0.473) 5.137 27.178 ( 3.146 4.163 -0.584) 5.251 27.244 ( -1.118 1.724 0.624) 2.147 27.274 ( -1.360 1.768 -0.594) 2.308 28.658 ( 1.026 0.496 0.176) 1.153 28.686 ( 0.734 -0.028 -1.039) 1.273 28.704 ( -0.969 0.498 0.116) 1.096 28.727 ( -0.660 0.247 -0.674) 0.975 33.806 ( 5.127 2.694 0.161) 5.794 33.824 ( 5.579 2.645 -0.401) 6.187 34.037 ( -4.754 6.512 0.982) 8.122 34.087 ( -7.036 9.188 -0.923) 11.609 34.847 ( 3.864 0.145 4.647) 6.046 34.989 ( -2.770 -1.708 4.948) 5.922 35.243 ( 5.912 -4.291 -14.782) 16.488 35.420 ( -3.218 -4.297 -14.700) 15.649 36.339 ( -2.364 -3.851 16.419) 17.029 36.372 ( -1.439 -3.424 19.287) 19.642 36.798 ( -0.195 -1.550 -5.110) 5.343 36.921 ( -2.826 0.747 -6.470) 7.100 37.262 ( -1.140 5.091 3.740) 6.419 37.394 ( -0.249 8.624 5.723) 10.353 37.656 ( -2.599 -0.305 -10.014) 10.350 37.730 ( -0.499 1.612 -6.811) 7.017 38.081 ( 6.474 5.601 4.805) 9.817 38.237 ( 4.626 1.601 -1.019) 5.000 38.456 ( -11.552 3.195 4.155) 12.685 38.562 ( -8.620 1.311 0.401) 8.729 39.594 ( 16.399 -2.629 2.803) 16.843 39.803 ( 8.860 -6.947 -0.364) 11.264 40.078 ( -3.492 3.276 -4.786) 6.770 40.276 ( -8.245 -1.640 -7.030) 10.959 ======================= Grid point 45 (20/36) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 -0.165 1.418) 1.428 0.993 ( -0.000 1.580 1.841) 2.426 1.061 ( 0.000 0.303 -0.928) 0.977 1.091 ( 0.000 3.852 -1.656) 4.193 1.301 ( 0.000 -1.206 4.228) 4.397 1.392 ( -0.000 0.894 6.836) 6.894 1.464 ( 0.000 1.792 5.276) 5.572 1.473 ( -0.000 -0.080 5.284) 5.285 1.599 ( 0.000 -1.008 -5.842) 5.928 1.637 ( 0.000 1.654 -1.471) 2.214 1.701 ( -0.000 1.144 -3.319) 3.510 1.703 ( 0.000 0.631 -2.090) 2.184 1.804 ( 0.000 -0.952 0.240) 0.982 1.811 ( -0.000 -1.934 0.347) 1.964 1.859 ( 0.000 0.819 0.739) 1.103 1.867 ( -0.000 2.264 -0.207) 2.273 1.945 ( 0.000 -1.267 -2.873) 3.140 2.030 ( 0.000 -3.190 1.986) 3.757 2.068 ( 0.000 -0.850 -4.996) 5.068 2.148 ( 0.000 4.492 -1.613) 4.773 2.240 ( 0.000 3.861 -1.807) 4.263 2.277 ( 0.000 1.259 2.655) 2.938 2.327 ( 0.000 4.380 -5.500) 7.031 2.374 ( 0.000 0.958 -0.866) 1.292 2.452 ( 0.000 0.686 4.771) 4.820 2.473 ( 0.000 4.656 4.570) 6.524 2.533 ( 0.000 1.020 -1.520) 1.830 2.580 ( 0.000 2.115 0.424) 2.157 2.661 ( -0.000 -0.940 2.818) 2.971 2.679 ( 0.000 0.709 4.494) 4.550 2.765 ( -0.000 2.091 0.135) 2.095 2.780 ( 0.000 2.654 3.107) 4.087 2.873 ( 0.000 -3.841 -0.352) 3.857 2.922 ( 0.000 -3.990 3.589) 5.366 2.987 ( 0.000 -5.675 -2.757) 6.310 3.064 ( 0.000 -0.925 2.336) 2.512 3.086 ( 0.000 -2.181 -0.179) 2.188 3.164 ( 0.000 3.495 -1.120) 3.670 3.185 ( -0.000 -4.503 -1.457) 4.733 3.238 ( 0.000 -1.882 -0.028) 1.882 3.277 ( -0.000 0.012 -2.225) 2.225 3.289 ( 0.000 -0.797 -0.446) 0.913 3.309 ( -0.000 -3.904 -1.741) 4.274 3.357 ( 0.000 -3.324 0.186) 3.329 3.542 ( 0.000 1.106 -0.858) 1.400 3.600 ( 0.000 -1.543 -3.026) 3.396 3.634 ( 0.000 0.613 1.175) 1.325 3.673 ( 0.000 -0.772 0.156) 0.788 3.713 ( 0.000 2.255 -1.025) 2.477 3.802 ( 0.000 5.728 7.163) 9.172 4.002 ( 0.000 0.781 -11.842) 11.868 4.045 ( 0.000 5.168 -3.872) 6.458 4.219 ( 0.000 2.901 -0.071) 2.902 4.258 ( 0.000 2.297 4.459) 5.016 4.306 ( 0.000 0.260 -2.023) 2.040 4.326 ( 0.000 3.788 1.931) 4.252 4.391 ( 0.000 3.377 2.295) 4.084 4.456 ( 0.000 4.271 2.884) 5.154 4.561 ( 0.000 -1.411 -4.438) 4.657 4.616 ( 0.000 -0.194 -0.657) 0.685 4.732 ( 0.000 -4.258 2.592) 4.985 4.759 ( 0.000 -3.963 5.242) 6.571 4.839 ( 0.000 -1.114 -2.133) 2.406 4.906 ( 0.000 -1.045 -0.205) 1.065 5.029 ( 0.000 3.366 0.046) 3.367 5.033 ( -0.000 7.272 -0.677) 7.304 5.061 ( -0.000 -0.485 -2.464) 2.512 5.105 ( 0.000 -2.056 -0.763) 2.193 5.380 ( -0.000 -0.072 2.876) 2.877 5.394 ( 0.000 -2.470 4.774) 5.375 5.507 ( 0.000 -0.552 0.584) 0.803 5.520 ( -0.000 -1.691 -0.268) 1.712 5.716 ( 0.000 -1.403 1.788) 2.273 5.734 ( 0.000 -3.224 1.932) 3.759 5.873 ( 0.000 -0.573 -4.466) 4.502 5.933 ( 0.000 0.842 -4.456) 4.535 5.943 ( 0.000 1.255 -1.050) 1.636 6.063 ( 0.000 -4.966 -6.853) 8.463 6.087 ( -0.000 3.317 4.096) 5.271 6.235 ( -0.000 -2.018 0.673) 2.127 6.253 ( 0.000 -3.735 4.506) 5.853 6.283 ( 0.000 -3.970 2.253) 4.565 6.411 ( 0.000 -1.429 1.824) 2.317 6.475 ( 0.000 -2.049 3.346) 3.924 6.542 ( 0.000 -6.191 0.744) 6.235 6.544 ( -0.000 -3.754 -4.194) 5.629 6.611 ( 0.000 -2.510 -1.861) 3.125 6.643 ( 0.000 -0.287 -0.145) 0.321 6.735 ( 0.000 -2.474 0.451) 2.515 6.761 ( 0.000 -4.349 3.629) 5.664 6.915 ( 0.000 -8.068 -2.269) 8.381 6.915 ( -0.000 -2.555 -5.361) 5.938 7.102 ( 0.000 -2.314 4.840) 5.365 7.153 ( 0.000 2.875 3.870) 4.821 7.236 ( -0.000 1.402 0.419) 1.463 7.252 ( 0.000 2.064 -0.300) 2.086 7.312 ( 0.000 3.504 1.792) 3.936 7.326 ( 0.000 3.110 2.157) 3.785 7.488 ( -0.000 -5.914 0.949) 5.990 7.493 ( 0.000 -4.542 0.087) 4.542 7.681 ( -0.000 0.064 -3.871) 3.871 7.691 ( 0.000 -1.455 -1.667) 2.212 7.733 ( 0.000 0.244 -4.767) 4.774 7.805 ( 0.000 0.310 -1.812) 1.839 7.948 ( 0.000 -1.094 -0.676) 1.286 8.062 ( 0.000 3.681 5.171) 6.347 8.114 ( 0.000 3.253 -3.144) 4.524 8.225 ( 0.000 1.331 1.765) 2.210 8.508 ( 0.000 2.671 0.211) 2.679 8.513 ( -0.000 1.059 1.300) 1.677 8.554 ( 0.000 0.528 -1.161) 1.275 8.556 ( 0.000 -0.773 -0.631) 0.998 8.779 ( 0.000 5.541 1.706) 5.797 8.867 ( 0.000 8.971 5.755) 10.658 8.987 ( 0.000 2.824 -6.355) 6.954 9.156 ( 0.000 7.465 -2.029) 7.736 9.403 ( 0.000 -1.045 -1.670) 1.970 9.563 ( 0.000 -0.929 -3.089) 3.226 9.620 ( 0.000 2.879 1.902) 3.451 9.642 ( 0.000 4.896 2.312) 5.414 10.053 ( 0.000 2.386 0.783) 2.511 10.058 ( -0.000 2.520 0.738) 2.626 10.124 ( 0.000 1.068 -2.262) 2.501 10.149 ( 0.000 1.548 -2.549) 2.982 10.588 ( 0.000 -6.394 3.208) 7.154 10.599 ( 0.000 -6.279 3.104) 7.004 10.738 ( -0.000 -7.398 -2.903) 7.947 10.744 ( 0.000 -6.761 -2.726) 7.290 11.566 ( 0.000 3.647 3.193) 4.847 11.568 ( -0.000 4.540 3.681) 5.845 11.733 ( -0.000 -0.860 -3.522) 3.626 11.755 ( 0.000 -0.277 -3.055) 3.067 16.381 ( 0.000 -3.688 0.234) 3.696 16.385 ( -0.000 -3.385 0.378) 3.406 16.405 ( -0.000 -3.565 -0.626) 3.620 16.407 ( 0.000 -3.657 -0.483) 3.689 16.578 ( 0.000 3.056 0.283) 3.069 16.589 ( 0.000 3.232 0.775) 3.324 16.598 ( 0.000 2.335 -0.507) 2.389 16.613 ( 0.000 2.801 -0.010) 2.801 17.150 ( 0.000 -0.220 0.338) 0.403 17.156 ( -0.000 0.208 0.411) 0.460 17.180 ( 0.000 0.290 -0.623) 0.687 17.186 ( 0.000 0.516 -0.756) 0.916 17.563 ( 0.000 -0.299 -0.188) 0.353 17.591 ( -0.000 0.611 0.527) 0.807 17.612 ( 0.000 0.521 -1.972) 2.040 17.626 ( 0.000 1.181 -1.237) 1.710 17.782 ( 0.000 -1.056 1.748) 2.042 17.794 ( 0.000 -0.490 2.127) 2.183 17.847 ( 0.000 -0.868 -1.039) 1.354 17.858 ( -0.000 -0.496 -0.636) 0.806 18.709 ( 0.000 -0.057 0.836) 0.838 18.713 ( -0.000 0.116 0.930) 0.938 18.739 ( 0.000 0.046 -0.361) 0.364 18.742 ( -0.000 0.184 -0.259) 0.317 21.711 ( 0.000 -0.246 0.488) 0.547 21.715 ( -0.000 -0.128 0.485) 0.502 21.723 ( 0.000 -0.241 0.014) 0.242 21.729 ( 0.000 -0.075 0.031) 0.081 21.883 ( 0.000 0.109 0.675) 0.684 21.896 ( -0.000 0.616 1.175) 1.327 21.933 ( 0.000 -0.868 -1.192) 1.475 21.945 ( 0.000 -0.247 -0.638) 0.684 22.032 ( 0.000 -0.476 0.573) 0.745 22.033 ( 0.000 -0.548 0.435) 0.699 22.069 ( 0.000 -1.014 -0.967) 1.401 22.072 ( -0.000 -0.687 -0.855) 1.096 26.870 ( 0.000 -4.357 0.675) 4.409 26.890 ( 0.000 -4.013 1.339) 4.231 26.926 ( 0.000 -3.662 -1.430) 3.932 26.942 ( 0.000 -3.239 -0.769) 3.329 27.202 ( 0.000 3.373 0.285) 3.385 27.215 ( 0.000 3.607 0.741) 3.682 27.229 ( -0.000 3.344 -0.771) 3.432 27.241 ( 0.000 3.577 -0.309) 3.591 28.673 ( 0.000 0.196 -0.165) 0.257 28.688 ( 0.000 0.819 0.527) 0.974 28.697 ( -0.000 -0.239 -1.238) 1.261 28.718 ( 0.000 0.571 -0.548) 0.792 33.883 ( 0.000 2.728 -0.340) 2.749 33.924 ( 0.000 4.178 -1.958) 4.614 33.948 ( 0.000 5.772 2.172) 6.167 33.992 ( 0.000 7.388 0.561) 7.409 34.923 ( -0.000 -0.574 4.735) 4.770 34.924 ( 0.000 -1.055 5.202) 5.308 35.322 ( 0.000 -4.905 -14.512) 15.319 35.363 ( -0.000 -4.026 -14.675) 15.217 36.315 ( 0.000 -3.233 15.708) 16.037 36.358 ( 0.000 -2.435 19.096) 19.251 36.800 ( 0.000 -1.764 -6.980) 7.200 36.885 ( 0.000 1.123 -4.560) 4.696 37.253 ( 0.000 5.722 2.648) 6.305 37.391 ( 0.000 10.223 6.664) 12.203 37.629 ( 0.000 -1.350 -11.588) 11.667 37.722 ( 0.000 2.199 -7.546) 7.860 38.237 ( 0.000 3.031 4.610) 5.517 38.246 ( -0.000 3.582 5.853) 6.862 38.357 ( -0.000 0.686 -0.910) 1.140 38.413 ( 0.000 2.980 0.279) 2.993 39.789 ( 0.000 -6.836 1.709) 7.046 39.892 ( 0.000 -2.608 4.846) 5.503 40.067 ( 0.000 -3.215 -8.069) 8.686 40.137 ( -0.000 0.109 -4.996) 4.997 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.000 6.804 6.046) 9.103 0.967 ( 0.000 2.866 6.057) 6.701 1.113 ( 0.000 7.410 2.354) 7.775 1.186 ( 0.000 0.825 3.375) 3.475 1.260 ( 0.000 2.907 1.292) 3.181 1.276 ( 0.000 5.558 4.611) 7.222 1.420 ( 0.000 -0.160 5.947) 5.949 1.464 ( 0.000 -1.311 0.588) 1.437 1.554 ( 0.000 -3.107 4.355) 5.350 1.556 ( 0.000 2.600 2.605) 3.680 1.728 ( 0.000 -0.461 -1.549) 1.616 1.744 ( 0.000 2.443 -1.604) 2.922 1.755 ( 0.000 -1.685 -0.892) 1.906 1.798 ( 0.000 -0.681 0.208) 0.712 1.820 ( 0.000 4.601 -0.061) 4.602 1.853 ( 0.000 0.038 -2.159) 2.160 1.962 ( 0.000 -1.009 3.135) 3.293 1.989 ( 0.000 -2.151 2.569) 3.350 2.105 ( 0.000 4.909 1.421) 5.110 2.174 ( 0.000 1.624 -0.815) 1.817 2.234 ( 0.000 2.916 -1.197) 3.152 2.311 ( 0.000 0.758 -3.717) 3.793 2.425 ( 0.000 -2.415 -3.281) 4.074 2.443 ( 0.000 -3.980 -2.448) 4.672 2.523 ( 0.000 2.225 0.818) 2.371 2.578 ( 0.000 -1.087 -2.979) 3.172 2.641 ( 0.000 3.085 0.239) 3.094 2.670 ( 0.000 0.370 1.033) 1.098 2.752 ( 0.000 5.146 2.863) 5.889 2.795 ( 0.000 1.620 2.221) 2.749 2.813 ( 0.000 4.262 2.411) 4.897 2.850 ( 0.000 0.619 -1.906) 2.004 2.861 ( 0.000 -2.680 1.658) 3.152 2.905 ( 0.000 -5.475 0.634) 5.511 2.972 ( 0.000 1.701 -5.797) 6.041 3.040 ( 0.000 -2.144 -0.156) 2.149 3.089 ( 0.000 0.088 -0.294) 0.307 3.103 ( 0.000 0.604 1.649) 1.756 3.147 ( 0.000 -1.260 0.401) 1.322 3.164 ( 0.000 -1.009 2.380) 2.585 3.253 ( 0.000 3.618 1.938) 4.104 3.294 ( 0.000 1.704 0.653) 1.825 3.370 ( 0.000 5.722 -0.339) 5.732 3.389 ( 0.000 -1.023 0.097) 1.028 3.501 ( 0.000 -3.704 4.339) 5.705 3.544 ( 0.000 5.561 -2.767) 6.211 3.635 ( 0.000 -1.317 -1.856) 2.276 3.702 ( 0.000 -11.555 2.136) 11.750 3.791 ( 0.000 1.757 0.843) 1.949 3.826 ( 0.000 0.631 -1.379) 1.517 3.968 ( 0.000 9.920 0.680) 9.943 4.092 ( 0.000 0.330 -7.710) 7.717 4.151 ( 0.000 6.971 -3.276) 7.702 4.216 ( 0.000 0.037 -6.970) 6.970 4.304 ( 0.000 -1.789 0.959) 2.030 4.313 ( 0.000 -1.764 -0.989) 2.022 4.402 ( 0.000 -6.273 2.406) 6.718 4.403 ( 0.000 -2.673 1.884) 3.271 4.483 ( 0.000 -8.210 1.384) 8.326 4.584 ( 0.000 -6.376 -2.407) 6.815 4.644 ( 0.000 2.776 -0.479) 2.817 4.716 ( 0.000 2.590 -1.384) 2.936 4.753 ( 0.000 0.355 3.215) 3.234 4.792 ( 0.000 -1.303 2.598) 2.907 4.904 ( 0.000 -2.938 1.604) 3.347 4.916 ( 0.000 -4.121 0.721) 4.184 5.141 ( 0.000 4.212 2.976) 5.157 5.195 ( 0.000 -0.270 1.086) 1.119 5.436 ( 0.000 0.322 -1.090) 1.137 5.441 ( 0.000 1.134 -1.337) 1.753 5.556 ( 0.000 2.421 0.453) 2.463 5.590 ( 0.000 0.341 0.690) 0.769 5.733 ( 0.000 -2.954 0.243) 2.964 5.735 ( 0.000 -2.812 -1.293) 3.095 5.823 ( 0.000 -5.304 0.149) 5.306 5.833 ( 0.000 -4.974 -1.133) 5.101 5.897 ( 0.000 -2.794 -0.326) 2.813 5.897 ( 0.000 -3.963 -0.177) 3.967 6.072 ( 0.000 3.625 0.098) 3.626 6.097 ( 0.000 3.076 -1.732) 3.531 6.182 ( 0.000 1.152 2.668) 2.906 6.214 ( 0.000 -3.084 1.635) 3.490 6.392 ( 0.000 -1.962 2.310) 3.031 6.397 ( 0.000 -2.613 0.922) 2.771 6.519 ( 0.000 -0.261 2.280) 2.295 6.559 ( 0.000 -3.965 3.669) 5.402 6.704 ( 0.000 4.437 -2.281) 4.989 6.741 ( 0.000 4.542 -3.541) 5.759 6.928 ( 0.000 -1.408 0.027) 1.408 6.947 ( 0.000 -1.429 -1.278) 1.917 6.998 ( 0.000 5.552 3.691) 6.667 7.053 ( 0.000 1.854 1.190) 2.203 7.091 ( 0.000 2.517 -0.328) 2.538 7.120 ( 0.000 3.842 -1.026) 3.976 7.165 ( 0.000 -1.099 -0.322) 1.145 7.182 ( 0.000 -0.967 -0.836) 1.278 7.281 ( 0.000 -2.663 1.710) 3.165 7.295 ( 0.000 2.178 0.206) 2.188 7.492 ( 0.000 -2.322 2.117) 3.142 7.508 ( 0.000 -1.756 0.122) 1.760 7.654 ( 0.000 -0.612 -0.241) 0.658 7.666 ( 0.000 -1.692 -0.523) 1.771 7.755 ( 0.000 0.477 0.632) 0.792 7.774 ( 0.000 -0.398 -0.627) 0.742 7.818 ( 0.000 2.573 -1.421) 2.939 7.877 ( 0.000 -3.377 -2.990) 4.511 8.108 ( 0.000 1.927 0.669) 2.040 8.139 ( 0.000 -0.877 -0.327) 0.936 8.377 ( 0.000 -0.152 0.643) 0.661 8.402 ( 0.000 -1.907 -0.233) 1.922 8.580 ( 0.000 0.844 -0.659) 1.071 8.616 ( 0.000 -2.301 -1.822) 2.934 8.937 ( 0.000 4.062 -3.110) 5.116 8.983 ( 0.000 0.149 -4.243) 4.246 9.202 ( 0.000 6.178 3.709) 7.206 9.283 ( 0.000 -0.346 2.160) 2.187 9.388 ( 0.000 5.116 -0.541) 5.144 9.415 ( 0.000 3.219 0.501) 3.258 9.616 ( 0.000 -0.207 0.820) 0.846 9.656 ( 0.000 -3.365 1.233) 3.584 10.029 ( 0.000 3.059 0.213) 3.067 10.087 ( 0.000 -1.824 -1.898) 2.633 10.213 ( 0.000 2.041 -6.845) 7.142 10.222 ( 0.000 0.296 -3.665) 3.677 10.443 ( 0.000 -3.042 0.236) 3.051 10.453 ( 0.000 -3.953 -1.423) 4.202 10.838 ( 0.000 1.279 5.513) 5.660 10.921 ( 0.000 -5.926 2.021) 6.261 11.416 ( 0.000 10.225 2.511) 10.528 11.529 ( 0.000 1.000 -1.318) 1.655 11.780 ( 0.000 1.997 0.679) 2.109 11.889 ( 0.000 -9.410 -3.963) 10.211 16.219 ( 0.000 -1.648 0.125) 1.653 16.220 ( 0.000 -1.810 0.200) 1.821 16.506 ( 0.000 0.453 -0.740) 0.868 16.517 ( 0.000 -0.477 -0.959) 1.072 16.581 ( 0.000 0.865 2.154) 2.321 16.596 ( 0.000 -0.421 1.473) 1.532 16.694 ( 0.000 1.514 0.437) 1.576 16.707 ( 0.000 0.403 -0.107) 0.417 17.124 ( 0.000 0.760 1.014) 1.267 17.148 ( 0.000 -1.593 0.210) 1.607 17.195 ( 0.000 0.381 -2.070) 2.105 17.195 ( 0.000 0.420 -1.948) 1.992 17.493 ( 0.000 0.399 -0.155) 0.428 17.497 ( 0.000 0.190 -0.159) 0.248 17.604 ( 0.000 0.039 -0.016) 0.042 17.622 ( 0.000 -1.632 -0.673) 1.766 17.715 ( 0.000 -0.439 0.200) 0.483 17.723 ( 0.000 -1.334 -0.029) 1.335 17.857 ( 0.000 0.437 1.076) 1.162 17.860 ( 0.000 0.050 0.636) 0.638 18.725 ( 0.000 1.543 0.414) 1.597 18.737 ( 0.000 0.358 0.162) 0.393 18.788 ( 0.000 2.190 -1.067) 2.436 18.817 ( 0.000 -0.537 -1.634) 1.720 21.696 ( 0.000 -0.271 0.476) 0.548 21.697 ( 0.000 -0.432 0.801) 0.910 21.727 ( 0.000 -0.015 0.134) 0.135 21.728 ( 0.000 -0.115 0.109) 0.158 21.853 ( 0.000 0.235 -0.218) 0.320 21.858 ( 0.000 -0.234 -0.353) 0.423 21.901 ( 0.000 0.295 0.955) 1.000 21.913 ( 0.000 -0.767 0.462) 0.895 22.019 ( 0.000 0.443 -0.282) 0.526 22.030 ( 0.000 -0.414 -0.837) 0.934 22.077 ( 0.000 0.003 0.844) 0.844 22.085 ( 0.000 -0.701 0.496) 0.859 26.822 ( 0.000 -0.184 0.421) 0.459 26.845 ( 0.000 -2.222 -0.407) 2.259 27.017 ( 0.000 -0.249 -0.173) 0.303 27.022 ( 0.000 -0.578 -0.322) 0.662 27.130 ( 0.000 2.505 0.390) 2.535 27.155 ( 0.000 1.258 -0.697) 1.438 27.220 ( 0.000 0.113 0.678) 0.687 27.256 ( 0.000 -2.056 -0.937) 2.260 28.646 ( 0.000 0.559 -0.108) 0.569 28.657 ( 0.000 -0.448 -0.502) 0.673 28.736 ( 0.000 0.445 -0.176) 0.479 28.743 ( 0.000 -0.225 -0.462) 0.514 33.718 ( 0.000 1.063 -0.106) 1.068 33.721 ( 0.000 0.832 -0.256) 0.870 34.334 ( 0.000 7.842 1.930) 8.076 34.439 ( 0.000 -1.939 -2.176) 2.915 34.837 ( 0.000 0.109 0.987) 0.994 34.861 ( 0.000 -0.653 2.251) 2.344 35.157 ( 0.000 8.075 -7.671) 11.138 35.347 ( 0.000 -8.593 -12.327) 15.026 36.325 ( 0.000 -2.062 16.960) 17.085 36.332 ( 0.000 -2.224 17.077) 17.221 36.830 ( 0.000 2.447 -4.748) 5.341 36.912 ( 0.000 -4.826 -7.576) 8.983 37.380 ( 0.000 3.868 2.952) 4.866 37.462 ( 0.000 -0.684 -1.241) 1.417 37.637 ( 0.000 3.085 -1.151) 3.292 37.741 ( 0.000 -4.322 -5.253) 6.802 38.241 ( 0.000 9.297 1.133) 9.366 38.338 ( 0.000 2.042 -2.582) 3.292 38.675 ( 0.000 -2.511 1.730) 3.050 38.743 ( 0.000 -7.046 -1.410) 7.186 39.217 ( 0.000 11.045 11.222) 15.746 39.412 ( 0.000 -6.779 8.289) 10.708 40.416 ( 0.000 3.277 -17.588) 17.891 40.440 ( 0.000 0.004 -11.981) 11.981 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.17 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 1.453 7.001 4.668) 8.539 0.967 ( 1.040 3.706 5.329) 6.574 1.085 ( -1.150 1.841 1.683) 2.747 1.178 ( -3.380 1.627 0.829) 3.842 1.241 ( 0.350 6.573 2.556) 7.061 1.323 ( 4.039 6.816 5.868) 9.859 1.415 ( 1.186 -3.646 1.019) 3.967 1.486 ( 2.039 -1.585 2.052) 3.298 1.550 ( 1.624 -1.566 -0.009) 2.256 1.612 ( 1.576 -4.793 3.276) 6.016 1.706 ( -2.126 0.524 -0.622) 2.276 1.733 ( -0.801 0.311 0.481) 0.985 1.772 ( -0.055 3.156 -1.675) 3.574 1.822 ( 2.306 1.363 2.310) 3.537 1.843 ( 1.404 2.724 -1.438) 3.385 1.868 ( 1.819 -1.095 0.557) 2.195 1.949 ( -2.109 0.826 1.427) 2.677 1.977 ( 0.763 -1.906 0.749) 2.185 2.135 ( 3.779 2.277 0.067) 4.412 2.200 ( -1.135 -1.296 -0.080) 1.725 2.257 ( 4.265 5.806 -0.183) 7.206 2.311 ( -1.147 0.908 -2.289) 2.716 2.388 ( -3.537 -0.824 -1.472) 3.919 2.426 ( 0.179 -2.351 -3.049) 3.855 2.508 ( -2.693 0.199 -1.436) 3.058 2.574 ( -0.631 -1.946 -0.092) 2.048 2.621 ( -3.006 1.846 1.504) 3.835 2.666 ( -2.159 2.214 0.671) 3.164 2.720 ( -0.405 1.714 3.010) 3.487 2.768 ( -2.034 2.158 1.227) 3.209 2.793 ( -2.382 -0.767 2.446) 3.499 2.831 ( 0.021 1.113 2.173) 2.442 2.845 ( -1.083 -1.032 -0.459) 1.565 2.914 ( -0.808 -2.089 -1.257) 2.569 2.977 ( 0.941 1.555 -5.163) 5.474 3.037 ( -0.675 1.989 -0.113) 2.103 3.084 ( 1.220 -2.285 -1.627) 3.059 3.101 ( -0.612 -0.165 -0.840) 1.052 3.163 ( 0.567 0.529 0.841) 1.144 3.177 ( 0.912 -1.398 1.680) 2.368 3.241 ( -1.846 4.071 2.253) 5.006 3.306 ( 0.771 1.774 1.635) 2.533 3.335 ( -1.875 2.643 0.353) 3.259 3.391 ( 0.149 -1.405 0.596) 1.533 3.467 ( -2.781 -1.764 1.876) 3.790 3.561 ( 1.069 2.924 -4.033) 5.095 3.604 ( -1.049 -2.162 0.594) 2.475 3.714 ( -0.002 -4.889 1.152) 5.023 3.800 ( 0.612 2.510 -0.349) 2.607 3.843 ( 1.703 -2.465 -2.279) 3.764 3.982 ( 1.468 6.626 -0.062) 6.787 4.091 ( 0.300 -1.082 -5.584) 5.696 4.167 ( -2.187 0.668 -4.096) 4.691 4.188 ( 2.598 5.279 -2.448) 6.373 4.316 ( 3.628 -0.376 2.637) 4.501 4.349 ( 0.316 -2.513 -0.362) 2.558 4.406 ( 0.240 -1.702 1.864) 2.535 4.453 ( 3.545 -3.281 1.545) 5.072 4.495 ( 2.325 -3.622 -0.134) 4.306 4.607 ( 0.563 0.027 -2.435) 2.499 4.672 ( 0.969 -2.041 -0.794) 2.395 4.715 ( 1.436 0.019 -0.325) 1.473 4.760 ( 0.885 3.708 3.483) 5.163 4.850 ( 3.803 1.044 0.055) 3.944 4.902 ( 1.651 -3.903 2.005) 4.688 4.955 ( 2.261 -5.186 0.827) 5.717 5.121 ( -0.197 0.943 1.575) 1.846 5.176 ( -0.519 -1.193 0.562) 1.417 5.407 ( -1.852 -0.530 0.046) 1.927 5.453 ( -0.868 0.546 -0.602) 1.189 5.538 ( -0.658 5.415 0.589) 5.487 5.616 ( 0.852 1.117 -2.458) 2.831 5.718 ( -3.235 -3.742 0.713) 4.998 5.733 ( -2.536 -3.519 0.763) 4.404 5.813 ( 1.926 -2.776 0.498) 3.415 5.845 ( 1.147 -3.699 0.657) 3.928 5.884 ( -0.906 -4.407 0.837) 4.576 5.918 ( 2.105 -3.061 0.890) 3.820 6.049 ( -2.153 1.606 -1.897) 3.288 6.101 ( 1.106 0.189 -3.615) 3.785 6.194 ( 2.308 1.688 2.326) 3.686 6.243 ( 1.848 -2.257 0.490) 2.958 6.359 ( -0.514 0.612 1.966) 2.122 6.433 ( 1.118 -4.739 0.535) 4.899 6.506 ( -2.025 -1.509 2.275) 3.399 6.549 ( -0.253 -3.035 1.684) 3.480 6.629 ( -6.448 5.342 0.473) 8.387 6.725 ( -2.590 1.539 -2.221) 3.743 6.833 ( -8.781 -1.007 0.382) 8.847 6.887 ( -5.099 -1.203 -1.475) 5.443 6.964 ( -3.154 2.039 1.726) 4.133 6.991 ( -2.195 -0.020 1.086) 2.449 7.084 ( 0.693 4.837 1.080) 5.005 7.146 ( 2.681 1.597 1.132) 3.319 7.223 ( 3.083 -1.245 -1.382) 3.600 7.252 ( 1.556 -2.551 -0.603) 3.048 7.287 ( 1.260 4.051 -0.679) 4.297 7.312 ( 1.726 0.301 -0.288) 1.776 7.476 ( -1.909 -1.446 1.699) 2.936 7.487 ( -1.909 -2.522 1.494) 3.498 7.610 ( -1.557 -1.086 -1.096) 2.192 7.673 ( 0.136 -1.500 -0.957) 1.785 7.753 ( 0.237 1.209 -1.408) 1.871 7.820 ( 0.293 -2.354 -1.541) 2.829 7.876 ( 4.557 2.410 0.148) 5.157 7.920 ( 6.524 -0.969 -0.318) 6.603 8.130 ( 2.093 2.130 1.454) 3.322 8.174 ( 3.157 -0.590 0.713) 3.290 8.390 ( 1.726 0.088 0.581) 1.823 8.420 ( 1.848 -1.987 -0.213) 2.722 8.592 ( 0.893 0.740 -0.735) 1.373 8.620 ( 0.043 -1.488 -1.544) 2.145 8.907 ( -1.738 3.405 -2.287) 4.455 8.999 ( 0.916 0.492 -4.064) 4.195 9.168 ( -2.935 7.766 4.568) 9.476 9.306 ( 0.431 -1.558 0.848) 1.825 9.394 ( 0.855 5.315 -2.028) 5.753 9.450 ( 3.266 2.516 -0.501) 4.153 9.619 ( 0.578 -0.683 1.009) 1.348 9.641 ( -0.610 -3.236 1.407) 3.581 10.037 ( 0.857 3.207 0.213) 3.326 10.094 ( 0.527 -0.676 -1.842) 2.032 10.206 ( -0.656 1.497 -4.386) 4.681 10.222 ( -0.017 -0.047 -3.584) 3.585 10.436 ( -0.259 -2.762 0.546) 2.827 10.467 ( 0.894 -3.411 -1.080) 3.688 10.764 ( -6.405 0.762 3.995) 7.587 10.845 ( -6.795 -5.997 0.762) 9.095 11.470 ( 4.660 8.974 2.918) 10.525 11.579 ( 4.303 0.719 -0.767) 4.430 11.758 ( -2.148 1.344 0.408) 2.567 11.843 ( -4.070 -7.467 -3.216) 9.092 16.232 ( 1.373 -1.525 0.217) 2.063 16.236 ( 1.578 -1.836 0.052) 2.422 16.479 ( -2.791 -0.411 -0.396) 2.849 16.493 ( -2.664 -0.578 -0.664) 2.805 16.578 ( 0.175 0.912 1.701) 1.938 16.595 ( 0.385 0.188 1.073) 1.156 16.686 ( -0.803 1.657 0.253) 1.858 16.701 ( -0.790 0.429 -0.227) 0.927 17.127 ( 0.434 0.538 0.802) 1.058 17.154 ( 0.420 -1.220 0.431) 1.360 17.190 ( -0.290 0.457 -1.562) 1.654 17.196 ( -0.062 0.204 -1.655) 1.669 17.507 ( 1.522 0.181 -0.429) 1.592 17.523 ( 2.306 0.495 -0.567) 2.426 17.613 ( 0.795 0.167 -0.257) 0.852 17.635 ( 1.026 -1.153 -1.003) 1.841 17.728 ( 1.199 -0.766 0.368) 1.470 17.732 ( 1.036 -0.957 0.235) 1.430 17.852 ( -0.426 0.464 1.075) 1.246 17.861 ( -0.149 -0.146 0.536) 0.575 18.717 ( -0.660 1.242 0.279) 1.434 18.728 ( -0.833 0.653 0.156) 1.070 18.772 ( -1.143 1.325 -0.439) 1.805 18.806 ( -1.365 -0.393 -0.965) 1.718 21.694 ( 0.188 -0.169 0.592) 0.644 21.705 ( 0.422 -0.426 0.505) 0.784 21.725 ( -0.131 -0.053 0.110) 0.179 21.727 ( -0.037 -0.083 0.103) 0.137 21.860 ( 0.680 0.406 -0.113) 0.800 21.869 ( 0.991 -0.409 -0.402) 1.145 21.906 ( 0.473 0.515 0.855) 1.105 21.924 ( 0.880 -1.192 0.169) 1.491 22.018 ( -0.050 0.325 -0.091) 0.341 22.030 ( -0.017 -0.447 -0.652) 0.790 22.066 ( -0.838 0.078 0.605) 1.037 22.085 ( -0.343 -0.756 0.134) 0.841 26.811 ( -0.845 -0.356 0.546) 1.067 26.837 ( -0.648 -2.346 -0.241) 2.445 26.965 ( -3.934 -0.569 -0.176) 3.978 26.983 ( -3.352 -1.423 -0.600) 3.691 27.168 ( 3.077 2.925 0.440) 4.268 27.195 ( 3.113 1.766 -0.718) 3.650 27.240 ( 1.724 0.195 0.677) 1.862 27.273 ( 1.388 -1.467 -0.769) 2.161 28.653 ( 0.707 0.614 -0.121) 0.945 28.665 ( 0.760 -0.476 -0.599) 1.078 28.730 ( -0.570 0.431 -0.164) 0.734 28.739 ( -0.400 -0.135 -0.419) 0.595 33.759 ( 4.048 1.222 -0.151) 4.231 33.765 ( 4.464 1.131 -0.258) 4.612 34.286 ( -4.596 6.960 1.842) 8.542 34.364 ( -6.677 0.191 -1.039) 6.760 34.836 ( 1.236 2.909 2.444) 3.995 34.913 ( 2.773 -4.444 1.829) 5.548 35.167 ( 1.065 6.383 -9.159) 11.214 35.334 ( -1.358 -8.096 -12.296) 14.784 36.313 ( -1.247 -1.582 16.093) 16.219 36.325 ( -0.601 -2.133 17.271) 17.413 36.816 ( -1.339 1.600 -5.630) 6.004 36.913 ( -0.112 -3.636 -6.841) 7.748 37.382 ( 0.169 4.614 1.582) 4.881 37.481 ( 1.887 0.048 -1.536) 2.433 37.646 ( 0.684 1.761 -1.211) 2.244 37.735 ( -0.623 -3.564 -4.808) 6.017 38.226 ( -1.008 8.912 1.257) 9.057 38.313 ( -1.604 4.232 -1.376) 4.730 38.631 ( -4.910 -3.293 2.237) 6.321 38.672 ( -6.135 -3.881 0.919) 7.318 39.333 ( 10.687 6.603 8.139) 14.969 39.496 ( 7.809 -6.725 6.350) 12.105 40.311 ( -8.931 4.155 -12.768) 16.126 40.380 ( -6.381 -1.609 -11.147) 12.945 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.33 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 3.017 4.516 2.491) 5.975 1.011 ( 2.238 -0.355 0.188) 2.273 1.078 ( -0.035 -0.769 1.512) 1.697 1.107 ( -2.583 1.169 0.708) 2.922 1.282 ( 4.409 9.250 3.189) 10.732 1.406 ( 3.962 4.516 5.108) 7.885 1.471 ( 3.924 -3.094 0.304) 5.006 1.525 ( 1.124 -0.299 -1.765) 2.113 1.595 ( 1.880 -0.998 -0.313) 2.151 1.625 ( 0.251 -2.872 1.245) 3.140 1.664 ( -1.273 -3.087 0.045) 3.340 1.706 ( -1.071 -0.875 1.354) 1.935 1.746 ( -1.154 3.867 -0.631) 4.085 1.848 ( -1.075 0.615 -1.705) 2.108 1.854 ( -2.173 -0.123 -0.854) 2.338 1.870 ( -0.811 -3.024 1.237) 3.366 1.922 ( 1.008 2.160 0.873) 2.539 2.023 ( 2.569 -1.133 -1.484) 3.176 2.152 ( -4.673 0.525 1.205) 4.854 2.212 ( -3.367 -1.860 -0.786) 3.926 2.251 ( 6.061 4.486 0.716) 7.574 2.305 ( -3.186 3.209 -2.626) 5.229 2.376 ( 3.031 3.191 2.336) 4.983 2.419 ( -0.486 -2.251 1.411) 2.701 2.484 ( -0.559 -0.264 -1.152) 1.307 2.509 ( -2.303 0.228 2.133) 3.147 2.582 ( -1.204 -1.018 2.061) 2.595 2.610 ( -2.820 -0.194 1.085) 3.028 2.687 ( -5.274 0.114 1.286) 5.429 2.720 ( -1.519 1.095 1.791) 2.591 2.764 ( -0.674 -2.398 1.862) 3.110 2.829 ( -1.267 -2.511 2.405) 3.700 2.857 ( 1.177 2.751 1.689) 3.436 2.882 ( -0.978 0.346 -2.622) 2.820 2.975 ( -2.106 3.745 -4.563) 6.267 3.032 ( 1.372 3.190 -2.323) 4.178 3.099 ( 0.673 -1.340 -2.433) 2.857 3.118 ( -0.143 -0.477 -0.311) 0.587 3.157 ( 1.785 -0.578 0.377) 1.914 3.192 ( 0.831 -2.155 1.678) 2.855 3.222 ( 0.192 0.146 0.905) 0.936 3.274 ( -1.847 -0.425 0.377) 1.932 3.333 ( -2.732 0.576 -0.704) 2.880 3.374 ( -3.455 -0.487 -0.383) 3.510 3.464 ( 5.961 0.623 -1.060) 6.086 3.558 ( 0.938 -1.451 -1.773) 2.475 3.650 ( 3.262 3.146 -0.631) 4.576 3.705 ( -0.996 0.488 0.529) 1.229 3.782 ( -3.228 0.620 -2.067) 3.883 3.883 ( 2.556 -0.821 -2.047) 3.376 3.993 ( -1.281 1.577 -2.044) 2.882 4.091 ( 0.449 -1.263 -3.670) 3.907 4.205 ( 5.818 2.662 1.278) 6.524 4.262 ( 4.180 1.206 -0.849) 4.432 4.341 ( -0.193 -0.587 0.970) 1.151 4.388 ( 1.362 0.717 1.090) 1.886 4.416 ( 1.888 -0.095 2.307) 2.983 4.490 ( -0.033 1.956 1.591) 2.521 4.548 ( 3.081 -1.115 -0.235) 3.285 4.586 ( -2.330 -1.225 -2.192) 3.425 4.671 ( -0.461 -0.462 2.787) 2.863 4.727 ( -0.654 -2.929 0.071) 3.002 4.773 ( -0.795 1.875 1.285) 2.408 4.886 ( -3.043 -3.075 -0.311) 4.337 4.972 ( 7.346 3.328 -0.285) 8.069 5.011 ( 6.516 1.750 -1.519) 6.916 5.160 ( 1.734 1.042 1.426) 2.475 5.213 ( 2.687 -0.873 0.049) 2.826 5.364 ( -2.090 -0.494 2.865) 3.580 5.429 ( -0.712 -2.516 0.485) 2.660 5.515 ( -3.626 2.875 0.492) 4.654 5.582 ( -5.300 -0.225 2.309) 5.786 5.620 ( 0.826 1.402 -1.132) 1.983 5.712 ( -1.749 -4.481 -1.198) 4.957 5.812 ( -3.470 -2.561 0.224) 4.319 5.859 ( 0.383 -3.073 0.164) 3.101 5.889 ( 1.985 -4.687 0.865) 5.163 5.968 ( 1.599 -8.895 1.128) 9.107 6.045 ( 3.157 6.573 -3.286) 7.998 6.145 ( 2.694 1.860 -2.761) 4.283 6.250 ( -1.093 -0.363 -0.557) 1.280 6.266 ( 3.733 -2.271 -0.676) 4.422 6.370 ( 1.451 -1.354 1.970) 2.796 6.429 ( -4.706 -3.861 0.237) 6.091 6.451 ( 0.614 -1.632 4.141) 4.493 6.506 ( -2.527 0.750 -0.303) 2.653 6.589 ( 1.524 -0.417 -1.095) 1.923 6.638 ( -4.398 -3.374 -0.618) 5.578 6.716 ( -4.310 0.838 2.263) 4.940 6.768 ( -6.329 -1.559 1.106) 6.611 6.865 ( -6.537 1.102 0.590) 6.655 6.931 ( -4.074 -2.270 0.335) 4.676 7.112 ( 1.771 4.796 -0.561) 5.144 7.201 ( 2.103 -1.570 -0.395) 2.654 7.239 ( -1.974 1.966 -0.951) 2.944 7.266 ( -0.100 -0.352 -0.766) 0.849 7.301 ( 3.074 0.206 0.532) 3.126 7.356 ( 1.755 -0.416 0.639) 1.914 7.427 ( -2.599 -1.247 1.269) 3.150 7.450 ( -1.869 -3.019 2.882) 4.573 7.627 ( 2.802 0.204 -1.498) 3.184 7.689 ( 1.778 -0.006 -2.252) 2.869 7.747 ( -1.328 1.847 -2.364) 3.281 7.805 ( -1.559 -2.849 -3.588) 4.839 7.937 ( 2.713 1.295 2.484) 3.900 8.071 ( 6.720 2.032 3.025) 7.644 8.172 ( 1.776 2.383 1.355) 3.266 8.224 ( 1.526 -0.207 2.423) 2.871 8.450 ( 4.114 0.411 0.123) 4.136 8.473 ( 3.643 -1.338 -0.405) 3.902 8.591 ( -1.559 0.551 -0.828) 1.850 8.604 ( -1.757 -0.249 -1.222) 2.154 8.893 ( 0.261 3.876 -0.881) 3.983 9.018 ( 1.206 0.858 -2.417) 2.834 9.102 ( -3.578 7.980 3.869) 9.563 9.265 ( -4.074 -1.971 1.324) 4.716 9.414 ( 1.078 3.282 -4.615) 5.765 9.519 ( 3.416 1.255 -4.064) 5.455 9.639 ( 0.692 -1.370 1.921) 2.458 9.668 ( 3.187 -0.054 0.710) 3.266 10.067 ( 2.434 3.120 0.634) 4.007 10.106 ( 0.893 0.793 -0.900) 1.495 10.188 ( -1.262 1.497 -1.392) 2.402 10.206 ( -2.136 -0.253 -1.032) 2.386 10.451 ( 2.189 -2.421 0.618) 3.323 10.480 ( 0.572 -2.676 -0.347) 2.758 10.637 ( -5.991 -1.896 0.950) 6.355 10.706 ( -7.048 -5.995 -1.165) 9.326 11.560 ( 4.259 5.736 2.682) 7.631 11.660 ( 3.585 -0.736 -0.510) 3.695 11.705 ( -3.005 1.777 0.517) 3.529 11.771 ( -2.844 -4.134 -2.216) 5.486 16.271 ( 2.683 -1.309 0.210) 2.993 16.279 ( 2.880 -1.851 -0.066) 3.424 16.410 ( -4.014 -1.003 -0.082) 4.139 16.423 ( -4.170 -1.234 -0.248) 4.355 16.596 ( 1.537 1.274 0.807) 2.154 16.612 ( 1.217 0.492 0.415) 1.377 16.664 ( -1.441 1.471 0.130) 2.063 16.677 ( -1.561 0.755 -0.131) 1.739 17.139 ( 0.619 0.170 0.565) 0.855 17.160 ( 0.155 -0.388 0.545) 0.687 17.186 ( -0.153 0.199 -0.908) 0.942 17.195 ( -0.042 0.200 -1.102) 1.121 17.541 ( 1.712 0.062 -0.615) 1.820 17.572 ( 2.419 0.546 -0.599) 2.551 17.626 ( 0.386 0.545 -1.310) 1.470 17.649 ( 0.303 -0.118 -1.700) 1.730 17.751 ( 1.241 -0.895 1.130) 1.902 17.765 ( 2.085 -0.146 0.983) 2.310 17.840 ( -0.814 0.100 0.721) 1.092 17.851 ( -0.822 -0.648 0.172) 1.061 18.708 ( -0.080 0.773 0.422) 0.884 18.716 ( -0.231 0.315 0.360) 0.531 18.750 ( -1.153 0.437 0.040) 1.234 18.770 ( -2.068 -0.442 -0.235) 2.128 21.701 ( 0.424 -0.100 0.479) 0.648 21.711 ( 0.129 -0.268 0.434) 0.527 21.722 ( -0.198 -0.070 0.053) 0.217 21.727 ( -0.023 -0.083 0.042) 0.095 21.877 ( 1.027 0.615 0.026) 1.197 21.892 ( 1.283 -0.686 -0.435) 1.518 21.914 ( 0.217 0.656 0.566) 0.893 21.936 ( 0.202 -1.129 -0.135) 1.155 22.019 ( 0.122 0.022 0.270) 0.297 22.028 ( -0.187 -0.537 0.118) 0.581 22.053 ( -0.400 0.081 -0.263) 0.486 22.072 ( -0.846 -0.720 -0.397) 1.180 26.799 ( -0.260 -1.020 0.772) 1.305 26.826 ( -0.378 -2.493 0.496) 2.570 26.896 ( -2.877 -0.882 -0.717) 3.094 26.920 ( -2.868 -1.884 -0.873) 3.541 27.227 ( 2.658 2.636 0.397) 3.764 27.250 ( 2.335 1.515 -0.430) 2.817 27.271 ( 1.227 1.263 0.385) 1.803 27.295 ( 0.741 -0.030 -0.529) 0.910 28.670 ( 0.894 0.609 -0.265) 1.114 28.681 ( 0.788 -0.417 -0.772) 1.179 28.716 ( -0.811 0.455 -0.024) 0.930 28.730 ( -0.453 -0.010 -0.268) 0.527 33.860 ( 6.023 1.822 -0.289) 6.299 33.880 ( 7.221 1.802 -0.503) 7.459 34.177 ( -6.489 5.432 1.766) 8.645 34.221 ( -7.636 2.332 0.399) 7.994 34.873 ( 2.227 2.339 3.082) 4.465 34.938 ( -0.158 -3.094 3.123) 4.398 35.197 ( 1.954 1.305 -11.077) 11.323 35.298 ( -2.207 -6.402 -12.122) 13.885 36.284 ( -1.480 -1.253 14.603) 14.731 36.316 ( -0.226 -1.524 17.788) 17.855 36.787 ( -1.457 0.099 -7.263) 7.408 36.902 ( -0.914 -1.447 -5.421) 5.685 37.388 ( 0.406 5.531 -1.223) 5.679 37.528 ( 2.891 1.515 -2.336) 4.014 37.642 ( -1.655 1.932 -2.059) 3.272 37.722 ( -0.451 -2.869 -3.340) 4.426 38.233 ( 2.409 6.871 2.393) 7.664 38.315 ( 2.153 3.781 0.323) 4.363 38.486 ( -8.850 -0.458 3.358) 9.477 38.554 ( -6.327 -1.636 2.292) 6.925 39.554 ( 10.455 -0.607 3.650) 11.091 39.678 ( 10.586 -4.244 4.438) 12.238 40.131 ( -9.030 2.110 -7.886) 12.173 40.227 ( -8.366 -2.511 -7.392) 11.443 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 1.218 0.374) 1.274 1.033 ( 0.000 -2.582 -1.195) 2.845 1.052 ( -0.000 3.064 2.509) 3.960 1.104 ( 0.000 -1.662 0.658) 1.788 1.382 ( 0.000 5.373 2.667) 5.998 1.426 ( -0.000 1.214 3.475) 3.681 1.505 ( 0.000 3.281 0.540) 3.325 1.531 ( 0.000 5.820 4.964) 7.649 1.615 ( 0.000 -2.138 -1.687) 2.723 1.623 ( 0.000 0.727 -3.743) 3.813 1.645 ( -0.000 -5.273 -1.816) 5.577 1.718 ( 0.000 -5.407 1.851) 5.715 1.767 ( 0.000 2.425 -0.341) 2.449 1.777 ( -0.000 0.457 -1.870) 1.925 1.825 ( 0.000 -2.998 -2.693) 4.030 1.864 ( 0.000 -1.441 0.512) 1.529 1.986 ( 0.000 3.676 -0.784) 3.759 1.999 ( -0.000 -0.122 0.582) 0.595 2.059 ( 0.000 -1.137 -3.801) 3.968 2.218 ( 0.000 1.061 -2.603) 2.811 2.275 ( -0.000 -0.630 9.594) 9.615 2.308 ( 0.000 4.311 0.895) 4.403 2.393 ( 0.000 2.699 -0.729) 2.796 2.413 ( -0.000 1.462 1.185) 1.882 2.495 ( -0.000 -2.092 3.053) 3.701 2.523 ( 0.000 2.028 6.017) 6.349 2.548 ( 0.000 -2.243 -0.573) 2.315 2.571 ( -0.000 1.074 0.529) 1.197 2.632 ( 0.000 -0.588 0.015) 0.588 2.693 ( 0.000 -2.102 2.183) 3.031 2.748 ( 0.000 -4.489 0.487) 4.515 2.811 ( 0.000 -1.642 3.427) 3.800 2.856 ( 0.000 3.184 -2.750) 4.207 2.898 ( 0.000 -1.298 -5.545) 5.695 2.937 ( 0.000 5.506 1.704) 5.763 3.060 ( -0.000 0.513 2.614) 2.664 3.090 ( 0.000 2.749 -1.819) 3.296 3.124 ( 0.000 -0.742 -2.973) 3.064 3.190 ( -0.000 -0.691 1.398) 1.560 3.219 ( -0.000 0.793 1.465) 1.666 3.232 ( -0.000 -2.622 -1.482) 3.011 3.246 ( 0.000 -3.469 -1.601) 3.820 3.294 ( -0.000 0.402 -2.693) 2.723 3.312 ( 0.000 -0.622 -1.888) 1.988 3.572 ( 0.000 -0.338 -0.864) 0.927 3.607 ( -0.000 3.648 -6.070) 7.082 3.631 ( 0.000 0.118 2.025) 2.028 3.706 ( 0.000 3.677 -0.457) 3.705 3.724 ( 0.000 -1.044 -0.359) 1.104 3.932 ( 0.000 -7.241 -9.483) 11.932 3.948 ( -0.000 7.230 5.825) 9.284 4.107 ( 0.000 -0.559 -1.067) 1.205 4.285 ( -0.000 2.962 0.732) 3.051 4.312 ( -0.000 2.619 2.031) 3.314 4.361 ( -0.000 -0.830 0.673) 1.068 4.362 ( 0.000 3.268 -2.597) 4.175 4.442 ( 0.000 -0.073 2.293) 2.294 4.498 ( 0.000 -2.412 -3.343) 4.122 4.539 ( 0.000 2.003 4.579) 4.997 4.591 ( 0.000 -1.234 0.538) 1.346 4.676 ( 0.000 0.540 1.889) 1.964 4.696 ( 0.000 -0.975 3.715) 3.841 4.777 ( 0.000 -3.947 -2.468) 4.655 4.824 ( 0.000 -4.878 -1.774) 5.191 5.071 ( 0.000 2.072 0.232) 2.085 5.132 ( -0.000 4.681 1.268) 4.850 5.157 ( 0.000 3.823 -2.542) 4.591 5.218 ( -0.000 7.283 -0.658) 7.313 5.353 ( 0.000 -0.249 7.282) 7.286 5.394 ( 0.000 0.879 3.223) 3.341 5.481 ( 0.000 -1.236 -0.471) 1.323 5.516 ( 0.000 1.753 0.632) 1.864 5.667 ( 0.000 -2.710 -0.277) 2.724 5.678 ( -0.000 -2.658 0.989) 2.836 5.775 ( 0.000 -6.141 -5.189) 8.040 5.853 ( 0.000 -7.734 -3.356) 8.431 5.908 ( 0.000 -2.015 3.089) 3.689 5.978 ( 0.000 -6.629 3.771) 7.626 6.115 ( 0.000 4.227 -3.353) 5.395 6.176 ( -0.000 -0.557 -2.965) 3.017 6.206 ( 0.000 1.984 -0.778) 2.131 6.320 ( 0.000 3.018 2.148) 3.704 6.372 ( 0.000 -7.581 -4.796) 8.971 6.380 ( 0.000 -1.525 -0.248) 1.545 6.485 ( 0.000 -0.612 1.219) 1.364 6.503 ( 0.000 1.645 3.133) 3.539 6.547 ( -0.000 -3.228 0.314) 3.243 6.609 ( 0.000 -2.549 2.585) 3.630 6.680 ( 0.000 -1.707 0.616) 1.814 6.708 ( 0.000 -0.017 1.692) 1.692 6.784 ( 0.000 -3.709 -1.098) 3.868 6.873 ( 0.000 -1.830 1.274) 2.230 7.134 ( 0.000 4.582 -2.266) 5.112 7.203 ( 0.000 1.678 1.698) 2.387 7.242 ( 0.000 -2.353 -2.680) 3.566 7.251 ( -0.000 -0.176 -0.352) 0.393 7.345 ( -0.000 0.007 1.804) 1.804 7.366 ( 0.000 -0.642 3.438) 3.497 7.414 ( -0.000 -1.532 1.374) 2.058 7.416 ( 0.000 -1.238 0.371) 1.293 7.684 ( 0.000 0.820 -2.142) 2.294 7.697 ( 0.000 1.182 -2.307) 2.592 7.732 ( 0.000 -0.279 -2.892) 2.906 7.776 ( 0.000 -1.354 -3.654) 3.897 7.968 ( 0.000 1.243 3.883) 4.077 8.140 ( 0.000 3.040 7.072) 7.697 8.189 ( 0.000 2.203 -2.061) 3.017 8.236 ( 0.000 -0.382 3.020) 3.044 8.521 ( 0.000 -0.074 -0.488) 0.494 8.539 ( -0.000 -0.355 -0.798) 0.874 8.542 ( 0.000 0.696 -0.866) 1.111 8.562 ( 0.000 0.276 -0.898) 0.939 8.901 ( 0.000 4.191 -0.090) 4.192 9.043 ( 0.000 6.589 6.156) 9.017 9.052 ( -0.000 2.067 -4.891) 5.310 9.211 ( 0.000 -1.509 2.183) 2.654 9.427 ( 0.000 1.427 -5.397) 5.582 9.560 ( 0.000 0.427 -6.522) 6.536 9.642 ( 0.000 0.502 2.842) 2.886 9.707 ( 0.000 0.411 -0.031) 0.412 10.116 ( 0.000 3.071 0.856) 3.188 10.123 ( -0.000 3.164 1.403) 3.461 10.156 ( 0.000 0.784 -0.025) 0.785 10.170 ( 0.000 -0.150 -0.626) 0.643 10.487 ( -0.000 -1.786 1.193) 2.148 10.493 ( 0.000 -2.519 1.352) 2.859 10.581 ( 0.000 -6.027 -2.625) 6.574 10.608 ( 0.000 -4.776 -2.174) 5.247 11.618 ( 0.000 1.032 1.403) 1.742 11.652 ( -0.000 2.827 2.293) 3.640 11.715 ( -0.000 -0.461 -1.991) 2.044 11.732 ( 0.000 -1.453 -1.021) 1.776 16.326 ( 0.000 -1.311 0.190) 1.325 16.335 ( -0.000 -1.150 0.342) 1.200 16.347 ( -0.000 -1.764 -0.255) 1.782 16.349 ( 0.000 -1.511 -0.423) 1.569 16.626 ( 0.000 1.344 0.047) 1.345 16.632 ( 0.000 0.744 -0.260) 0.788 16.635 ( -0.000 1.106 0.711) 1.315 16.654 ( 0.000 1.005 0.277) 1.043 17.146 ( 0.000 -0.167 0.433) 0.464 17.161 ( 0.000 0.181 0.633) 0.658 17.185 ( 0.000 0.078 -0.696) 0.701 17.194 ( 0.000 0.230 -0.899) 0.928 17.560 ( 0.000 -0.039 -0.482) 0.483 17.600 ( 0.000 0.310 0.731) 0.794 17.628 ( 0.000 0.631 -3.378) 3.437 17.650 ( 0.000 0.698 -1.926) 2.049 17.767 ( 0.000 -0.202 2.013) 2.023 17.793 ( 0.000 0.570 2.317) 2.386 17.827 ( 0.000 -0.822 -0.726) 1.096 17.838 ( -0.000 -1.152 -0.132) 1.160 18.711 ( 0.000 0.243 0.686) 0.728 18.717 ( -0.000 0.220 0.866) 0.893 18.737 ( 0.000 -0.234 -0.324) 0.399 18.743 ( -0.000 -0.065 -0.136) 0.150 21.706 ( 0.000 -0.127 0.461) 0.478 21.711 ( 0.000 -0.127 0.458) 0.475 21.720 ( 0.000 -0.091 -0.027) 0.095 21.727 ( 0.000 -0.082 -0.003) 0.082 21.890 ( 0.000 0.545 0.001) 0.545 21.910 ( -0.000 0.659 0.840) 1.068 21.912 ( 0.000 -0.942 -0.935) 1.327 21.935 ( 0.000 -0.571 -0.073) 0.576 22.022 ( 0.000 -0.358 0.385) 0.526 22.024 ( -0.000 -0.189 0.701) 0.726 22.051 ( 0.000 -0.516 -0.854) 0.998 22.061 ( 0.000 -0.300 -0.560) 0.636 26.799 ( 0.000 -1.919 0.838) 2.094 26.822 ( 0.000 -1.893 1.665) 2.521 26.867 ( 0.000 -1.551 -1.781) 2.362 26.888 ( 0.000 -1.458 -0.957) 1.744 27.257 ( 0.000 1.481 0.220) 1.497 27.273 ( 0.000 1.552 0.791) 1.742 27.285 ( 0.000 1.529 -0.855) 1.751 27.299 ( 0.000 1.591 -0.278) 1.615 28.680 ( 0.000 0.356 -0.557) 0.661 28.692 ( 0.000 -0.244 -1.194) 1.219 28.704 ( -0.000 0.564 0.542) 0.782 28.725 ( 0.000 0.053 -0.106) 0.118 33.944 ( 0.000 2.097 -0.892) 2.279 34.002 ( -0.000 2.255 -3.035) 3.781 34.066 ( 0.000 4.197 3.832) 5.684 34.120 ( 0.000 3.451 1.705) 3.849 34.908 ( -0.000 -0.217 3.367) 3.374 34.922 ( 0.000 0.334 3.444) 3.460 35.228 ( 0.000 -3.102 -11.403) 11.817 35.265 ( -0.000 -3.755 -12.059) 12.630 36.268 ( 0.000 -1.139 14.090) 14.136 36.315 ( 0.000 -1.222 17.997) 18.038 36.771 ( 0.000 -0.836 -8.194) 8.237 36.890 ( 0.000 -0.203 -4.644) 4.648 37.393 ( 0.000 5.724 -2.701) 6.329 37.585 ( -0.000 -2.679 -8.612) 9.019 37.593 ( 0.000 8.084 3.347) 8.750 37.719 ( 0.000 -2.810 -2.519) 3.774 38.317 ( -0.000 3.681 2.542) 4.474 38.335 ( 0.000 3.548 4.642) 5.843 38.367 ( 0.000 -0.393 0.578) 0.699 38.463 ( 0.000 1.273 2.669) 2.958 39.667 ( 0.000 -3.672 1.501) 3.967 39.835 ( 0.000 -1.925 6.940) 7.202 40.001 ( 0.000 -2.203 -9.990) 10.230 40.127 ( 0.000 -0.599 -4.696) 4.734 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 0.000 -13.299) 13.299 0.837 ( 0.000 0.000 13.299) 13.299 0.883 ( 0.000 0.000 -16.591) 16.591 0.883 ( 0.000 0.000 16.591) 16.591 1.164 ( 0.000 0.000 -3.021) 3.021 1.164 ( 0.000 0.000 3.021) 3.021 1.224 ( 0.000 0.000 -1.582) 1.582 1.224 ( 0.000 0.000 1.582) 1.582 1.670 ( 0.000 0.000 -0.757) 0.757 1.670 ( 0.000 0.000 0.757) 0.757 1.681 ( 0.000 0.000 -16.120) 16.120 1.681 ( 0.000 0.000 16.120) 16.120 1.830 ( 0.000 0.000 -2.698) 2.698 1.830 ( 0.000 0.000 2.698) 2.698 1.835 ( 0.000 0.000 -1.526) 1.526 1.835 ( 0.000 0.000 1.526) 1.526 1.928 ( 0.000 0.000 -5.077) 5.077 1.928 ( 0.000 0.000 5.077) 5.077 2.195 ( 0.000 0.000 -5.526) 5.526 2.195 ( 0.000 0.000 5.526) 5.526 2.326 ( 0.000 0.000 -3.804) 3.804 2.326 ( 0.000 0.000 3.804) 3.804 2.333 ( 0.000 0.000 -7.039) 7.039 2.333 ( 0.000 0.000 7.039) 7.039 2.500 ( 0.000 0.000 -1.053) 1.053 2.500 ( 0.000 0.000 1.053) 1.053 2.587 ( 0.000 0.000 -3.601) 3.601 2.587 ( 0.000 0.000 3.601) 3.601 2.693 ( 0.000 0.000 -6.622) 6.622 2.693 ( 0.000 0.000 6.622) 6.622 2.817 ( 0.000 0.000 -4.909) 4.909 2.817 ( 0.000 0.000 4.909) 4.909 2.956 ( 0.000 0.000 -1.277) 1.277 2.956 ( 0.000 0.000 1.277) 1.277 2.981 ( 0.000 0.000 -4.699) 4.699 2.981 ( 0.000 0.000 4.699) 4.699 3.052 ( 0.000 0.000 -1.538) 1.538 3.052 ( 0.000 0.000 1.538) 1.538 3.167 ( 0.000 0.000 -0.884) 0.884 3.167 ( 0.000 0.000 0.884) 0.884 3.251 ( 0.000 0.000 -3.361) 3.361 3.251 ( 0.000 0.000 3.361) 3.361 3.303 ( 0.000 0.000 -4.528) 4.528 3.303 ( 0.000 0.000 4.528) 4.528 3.537 ( 0.000 0.000 -5.677) 5.677 3.537 ( 0.000 0.000 5.677) 5.677 3.720 ( 0.000 0.000 -1.552) 1.552 3.720 ( 0.000 0.000 1.552) 1.552 3.831 ( 0.000 0.000 -1.768) 1.768 3.831 ( 0.000 0.000 1.768) 1.768 4.010 ( 0.000 0.000 -7.756) 7.756 4.010 ( 0.000 0.000 7.756) 7.756 4.265 ( 0.000 0.000 -2.623) 2.623 4.265 ( 0.000 0.000 2.623) 2.623 4.417 ( 0.000 0.000 -2.322) 2.322 4.417 ( 0.000 0.000 2.322) 2.322 4.522 ( 0.000 0.000 -3.834) 3.834 4.522 ( 0.000 0.000 3.834) 3.834 4.535 ( 0.000 0.000 -2.118) 2.118 4.535 ( 0.000 0.000 2.118) 2.118 4.608 ( 0.000 0.000 -2.478) 2.478 4.608 ( 0.000 0.000 2.478) 2.478 4.790 ( 0.000 0.000 -8.591) 8.591 4.790 ( 0.000 0.000 8.591) 8.591 5.013 ( 0.000 0.000 -3.269) 3.269 5.013 ( 0.000 0.000 3.269) 3.269 5.243 ( 0.000 0.000 -1.663) 1.663 5.243 ( 0.000 0.000 1.663) 1.663 5.293 ( 0.000 0.000 -3.540) 3.540 5.293 ( 0.000 0.000 3.540) 3.540 5.650 ( 0.000 0.000 -1.438) 1.438 5.650 ( 0.000 0.000 1.438) 1.438 5.772 ( 0.000 0.000 -3.034) 3.034 5.772 ( 0.000 0.000 3.034) 3.034 5.956 ( 0.000 0.000 -7.545) 7.545 5.956 ( 0.000 0.000 7.545) 7.545 6.008 ( 0.000 0.000 -3.198) 3.198 6.008 ( 0.000 0.000 3.198) 3.198 6.211 ( 0.000 0.000 -1.328) 1.328 6.211 ( 0.000 0.000 1.328) 1.328 6.338 ( 0.000 0.000 -0.703) 0.703 6.338 ( 0.000 0.000 0.703) 0.703 6.543 ( 0.000 0.000 -2.878) 2.878 6.543 ( 0.000 0.000 2.878) 2.878 6.551 ( 0.000 0.000 -2.329) 2.329 6.551 ( 0.000 0.000 2.329) 2.329 6.657 ( 0.000 0.000 -3.346) 3.346 6.657 ( 0.000 0.000 3.346) 3.346 6.829 ( 0.000 0.000 -1.000) 1.000 6.829 ( 0.000 0.000 1.000) 1.000 6.881 ( 0.000 0.000 -3.010) 3.010 6.881 ( 0.000 0.000 3.010) 3.010 6.993 ( 0.000 0.000 -2.839) 2.839 6.993 ( 0.000 0.000 2.839) 2.839 7.016 ( 0.000 0.000 -0.233) 0.233 7.016 ( 0.000 0.000 0.233) 0.233 7.339 ( 0.000 0.000 -5.655) 5.655 7.339 ( 0.000 0.000 5.655) 5.655 7.455 ( 0.000 0.000 -1.771) 1.771 7.455 ( 0.000 0.000 1.771) 1.771 7.749 ( 0.000 0.000 -0.092) 0.092 7.749 ( 0.000 0.000 0.092) 0.092 7.794 ( 0.000 0.000 -3.766) 3.766 7.794 ( 0.000 0.000 3.766) 3.766 7.925 ( 0.000 0.000 -0.146) 0.146 7.925 ( 0.000 0.000 0.146) 0.146 8.014 ( 0.000 0.000 -3.983) 3.983 8.014 ( 0.000 0.000 3.983) 3.983 8.484 ( 0.000 0.000 -0.812) 0.812 8.484 ( 0.000 0.000 0.812) 0.812 8.613 ( 0.000 0.000 -2.128) 2.128 8.613 ( 0.000 0.000 2.128) 2.128 8.755 ( 0.000 0.000 -9.021) 9.021 8.755 ( 0.000 0.000 9.021) 9.021 8.970 ( 0.000 0.000 -0.218) 0.218 8.970 ( 0.000 0.000 0.218) 0.218 9.269 ( 0.000 0.000 -0.810) 0.810 9.269 ( 0.000 0.000 0.810) 0.810 9.636 ( 0.000 0.000 -0.031) 0.031 9.636 ( 0.000 0.000 0.031) 0.031 10.080 ( 0.000 0.000 -1.008) 1.008 10.080 ( 0.000 0.000 1.008) 1.008 10.111 ( 0.000 0.000 -6.869) 6.869 10.111 ( 0.000 0.000 6.869) 6.869 10.624 ( 0.000 0.000 -2.994) 2.994 10.624 ( 0.000 0.000 2.994) 2.994 11.016 ( 0.000 0.000 -4.747) 4.747 11.016 ( 0.000 0.000 4.747) 4.747 11.560 ( 0.000 0.000 -1.065) 1.065 11.560 ( 0.000 0.000 1.065) 1.065 11.651 ( 0.000 0.000 -12.741) 12.741 11.651 ( 0.000 0.000 12.741) 12.741 16.340 ( 0.000 0.000 -0.727) 0.727 16.340 ( 0.000 0.000 0.727) 0.727 16.469 ( 0.000 0.000 -0.695) 0.695 16.469 ( 0.000 0.000 0.695) 0.695 16.601 ( 0.000 0.000 -0.631) 0.631 16.601 ( 0.000 0.000 0.631) 0.631 16.638 ( 0.000 0.000 -0.033) 0.033 16.638 ( 0.000 0.000 0.033) 0.033 17.137 ( 0.000 0.000 -1.663) 1.663 17.137 ( 0.000 0.000 1.663) 1.663 17.212 ( 0.000 0.000 -0.112) 0.112 17.212 ( 0.000 0.000 0.112) 0.112 17.482 ( 0.000 0.000 -0.188) 0.188 17.482 ( 0.000 0.000 0.188) 0.188 17.635 ( 0.000 0.000 -1.300) 1.300 17.635 ( 0.000 0.000 1.300) 1.300 17.799 ( 0.000 0.000 -1.180) 1.180 17.799 ( 0.000 0.000 1.180) 1.180 17.842 ( 0.000 0.000 -0.500) 0.500 17.842 ( 0.000 0.000 0.500) 0.500 18.658 ( 0.000 0.000 -0.568) 0.568 18.658 ( 0.000 0.000 0.568) 0.568 18.774 ( 0.000 0.000 -2.130) 2.130 18.774 ( 0.000 0.000 2.130) 2.130 21.732 ( 0.000 0.000 -1.382) 1.382 21.732 ( 0.000 0.000 1.382) 1.382 21.733 ( 0.000 0.000 -0.077) 0.077 21.733 ( 0.000 0.000 0.077) 0.077 21.851 ( 0.000 0.000 -0.614) 0.614 21.851 ( 0.000 0.000 0.614) 0.614 21.929 ( 0.000 0.000 -0.807) 0.807 21.929 ( 0.000 0.000 0.807) 0.807 22.048 ( 0.000 0.000 -0.490) 0.490 22.048 ( 0.000 0.000 0.490) 0.490 22.113 ( 0.000 0.000 -1.400) 1.400 22.113 ( 0.000 0.000 1.400) 1.400 26.936 ( 0.000 0.000 -1.330) 1.330 26.936 ( 0.000 0.000 1.330) 1.330 27.007 ( 0.000 0.000 -0.474) 0.474 27.007 ( 0.000 0.000 0.474) 0.474 27.050 ( 0.000 0.000 -0.421) 0.421 27.050 ( 0.000 0.000 0.421) 0.421 27.298 ( 0.000 0.000 -0.842) 0.842 27.298 ( 0.000 0.000 0.842) 0.842 28.642 ( 0.000 0.000 -0.996) 0.996 28.642 ( 0.000 0.000 0.996) 0.996 28.733 ( 0.000 0.000 -0.623) 0.623 28.733 ( 0.000 0.000 0.623) 0.623 33.682 ( 0.000 0.000 -0.486) 0.486 33.682 ( 0.000 0.000 0.486) 0.486 34.038 ( 0.000 0.000 -0.106) 0.106 34.038 ( 0.000 0.000 0.106) 0.106 34.858 ( 0.000 0.000 -2.352) 2.352 34.858 ( 0.000 0.000 2.352) 2.352 35.242 ( 0.000 0.000 -11.262) 11.262 35.242 ( 0.000 0.000 11.262) 11.262 36.777 ( 0.000 0.000 -10.296) 10.296 36.777 ( 0.000 0.000 10.296) 10.296 36.813 ( 0.000 0.000 -0.203) 0.203 36.813 ( 0.000 0.000 0.203) 0.203 37.383 ( 0.000 0.000 -12.188) 12.188 37.383 ( 0.000 0.000 12.188) 12.188 37.666 ( 0.000 0.000 -1.809) 1.809 37.666 ( 0.000 0.000 1.809) 1.809 38.249 ( 0.000 0.000 -0.937) 0.937 38.249 ( 0.000 0.000 0.937) 0.937 38.712 ( 0.000 0.000 -1.112) 1.112 38.712 ( 0.000 0.000 1.112) 1.112 39.000 ( 0.000 0.000 -2.032) 2.032 39.000 ( 0.000 0.000 2.032) 2.032 40.215 ( 0.000 0.000 -11.497) 11.497 40.215 ( 0.000 0.000 11.497) 11.497 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 5.606 0.000 -9.675) 11.182 0.904 ( 5.606 0.000 9.675) 11.182 1.002 ( 6.723 0.000 -12.622) 14.301 1.002 ( 6.723 0.000 12.622) 14.301 1.187 ( 3.237 0.000 -5.707) 6.561 1.187 ( 3.237 0.000 5.707) 6.561 1.234 ( 3.731 0.000 -5.267) 6.455 1.234 ( 3.731 0.000 5.267) 6.455 1.691 ( 1.865 0.000 -0.505) 1.932 1.691 ( 1.865 0.000 0.505) 1.932 1.704 ( 2.101 0.000 -9.950) 10.170 1.704 ( 2.101 0.000 9.950) 10.170 1.816 ( -1.915 0.000 -1.816) 2.640 1.816 ( -1.915 0.000 1.816) 2.640 1.818 ( -1.268 0.000 -1.821) 2.219 1.818 ( -1.268 0.000 1.821) 2.219 1.935 ( 1.045 0.000 -5.306) 5.408 1.935 ( 1.045 0.000 5.306) 5.408 2.178 ( -1.925 0.000 -4.418) 4.819 2.178 ( -1.925 0.000 4.418) 4.819 2.315 ( -1.417 0.000 -4.038) 4.280 2.315 ( -1.417 0.000 4.038) 4.280 2.338 ( 0.053 0.000 -8.342) 8.343 2.338 ( 0.053 0.000 8.342) 8.343 2.481 ( -1.614 0.000 -1.099) 1.953 2.481 ( -1.614 0.000 1.099) 1.953 2.557 ( -1.668 0.000 -3.184) 3.595 2.557 ( -1.668 0.000 3.184) 3.595 2.704 ( -0.920 0.000 -2.229) 2.412 2.704 ( -0.920 0.000 2.229) 2.412 2.769 ( -2.867 0.000 -4.262) 5.137 2.769 ( -2.867 0.000 4.262) 5.137 2.909 ( -0.059 0.000 -3.038) 3.039 2.909 ( -0.059 0.000 3.038) 3.039 3.010 ( 1.223 0.000 -2.390) 2.684 3.010 ( 1.223 0.000 2.390) 2.684 3.141 ( 4.891 0.000 -1.909) 5.250 3.141 ( 4.891 0.000 1.909) 5.250 3.181 ( 1.859 0.000 -2.267) 2.932 3.181 ( 1.859 0.000 2.267) 2.932 3.281 ( -1.231 0.000 -3.249) 3.474 3.281 ( -1.231 0.000 3.249) 3.474 3.288 ( 2.885 0.000 -3.148) 4.270 3.288 ( 2.885 0.000 3.148) 4.270 3.504 ( -1.861 0.000 -6.209) 6.482 3.504 ( -1.861 0.000 6.209) 6.482 3.671 ( -3.055 0.000 -1.545) 3.423 3.671 ( -3.055 0.000 1.545) 3.423 3.853 ( 0.439 0.000 -3.784) 3.809 3.853 ( 0.439 0.000 3.784) 3.809 3.994 ( -2.623 0.000 -7.799) 8.229 3.994 ( -2.623 0.000 7.799) 8.229 4.240 ( -1.851 0.000 -2.274) 2.932 4.240 ( -1.851 0.000 2.274) 2.932 4.382 ( -2.369 0.000 -1.115) 2.618 4.382 ( -2.369 0.000 1.115) 2.618 4.465 ( -4.599 0.000 -5.554) 7.211 4.465 ( -4.599 0.000 5.554) 7.211 4.531 ( 0.276 0.000 -3.932) 3.942 4.531 ( 0.276 0.000 3.932) 3.942 4.636 ( 5.112 0.000 -2.082) 5.520 4.636 ( 5.112 0.000 2.082) 5.520 4.924 ( 7.659 0.000 -7.390) 10.643 4.924 ( 7.659 0.000 7.390) 10.643 4.943 ( -5.644 0.000 -2.253) 6.077 4.943 ( -5.644 0.000 2.253) 6.077 5.199 ( -3.766 0.000 -2.081) 4.302 5.199 ( -3.766 0.000 2.081) 4.302 5.363 ( 7.402 0.000 -2.935) 7.962 5.363 ( 7.402 0.000 2.935) 7.962 5.607 ( -3.896 0.000 -2.608) 4.689 5.607 ( -3.896 0.000 2.608) 4.689 5.791 ( 1.407 0.000 -4.324) 4.547 5.791 ( 1.407 0.000 4.324) 4.547 5.890 ( -6.590 0.000 -7.755) 10.177 5.890 ( -6.590 0.000 7.755) 10.177 6.048 ( 2.103 0.000 -3.217) 3.843 6.048 ( 2.103 0.000 3.217) 3.843 6.175 ( -3.509 0.000 -3.672) 5.079 6.175 ( -3.509 0.000 3.672) 5.079 6.405 ( 4.677 0.000 -4.987) 6.837 6.405 ( 4.677 0.000 4.987) 6.837 6.516 ( -2.558 0.000 -6.979) 7.433 6.516 ( -2.558 0.000 6.979) 7.433 6.532 ( -0.562 0.000 -1.301) 1.417 6.532 ( -0.562 0.000 1.301) 1.417 6.656 ( -0.736 0.000 -3.397) 3.476 6.656 ( -0.736 0.000 3.397) 3.476 6.836 ( 1.389 0.000 -4.080) 4.310 6.836 ( 1.389 0.000 4.080) 4.310 6.874 ( -0.213 0.000 -3.279) 3.286 6.874 ( -0.213 0.000 3.279) 3.286 7.054 ( 3.267 0.000 -0.809) 3.366 7.054 ( 3.267 0.000 0.809) 3.366 7.074 ( 6.708 0.000 -3.279) 7.467 7.074 ( 6.708 0.000 3.279) 7.467 7.349 ( 1.212 0.000 -7.454) 7.552 7.349 ( 1.212 0.000 7.454) 7.552 7.469 ( 0.773 0.000 -5.678) 5.731 7.469 ( 0.773 0.000 5.678) 5.731 7.761 ( -0.540 0.000 -0.869) 1.023 7.761 ( -0.540 0.000 0.869) 1.023 7.769 ( -2.144 0.000 -3.761) 4.330 7.769 ( -2.144 0.000 3.761) 4.330 7.934 ( 2.239 0.000 -4.113) 4.683 7.934 ( 2.239 0.000 4.113) 4.683 8.047 ( 2.558 0.000 -3.705) 4.503 8.047 ( 2.558 0.000 3.705) 4.503 8.490 ( 0.647 0.000 -0.494) 0.814 8.490 ( 0.647 0.000 0.494) 0.814 8.597 ( -1.603 0.000 -2.501) 2.971 8.597 ( -1.603 0.000 2.501) 2.971 8.757 ( 0.417 0.000 -8.735) 8.745 8.757 ( 0.417 0.000 8.735) 8.745 8.969 ( -0.619 0.000 -3.721) 3.772 8.969 ( -0.619 0.000 3.721) 3.772 9.314 ( 4.473 0.000 -1.792) 4.818 9.314 ( 4.473 0.000 1.792) 4.818 9.650 ( 0.851 0.000 -5.502) 5.568 9.650 ( 0.851 0.000 5.502) 5.568 10.072 ( -0.758 0.000 -1.080) 1.319 10.072 ( -0.758 0.000 1.080) 1.319 10.113 ( -0.038 0.000 -5.977) 5.977 10.113 ( -0.038 0.000 5.977) 5.977 10.616 ( -0.158 0.000 -2.932) 2.937 10.616 ( -0.158 0.000 2.932) 2.937 10.975 ( -4.003 0.000 -4.283) 5.862 10.975 ( -4.003 0.000 4.283) 5.862 11.583 ( 2.077 0.000 -2.384) 3.162 11.583 ( 2.077 0.000 2.384) 3.162 11.626 ( -1.673 0.000 -12.223) 12.337 11.626 ( -1.673 0.000 12.223) 12.337 16.354 ( 1.423 0.000 -0.755) 1.611 16.354 ( 1.423 0.000 0.755) 1.611 16.475 ( 0.547 0.000 -0.623) 0.829 16.475 ( 0.547 0.000 0.623) 0.829 16.592 ( -0.876 0.000 -0.628) 1.078 16.592 ( -0.876 0.000 0.628) 1.078 16.612 ( -2.483 0.000 -0.364) 2.510 16.612 ( -2.483 0.000 0.364) 2.510 17.141 ( 0.431 0.000 -1.468) 1.530 17.141 ( 0.431 0.000 1.468) 1.530 17.199 ( -1.096 0.000 -0.142) 1.105 17.199 ( -1.096 0.000 0.142) 1.105 17.499 ( 1.737 0.000 -0.386) 1.780 17.499 ( 1.737 0.000 0.386) 1.780 17.633 ( -0.259 0.000 -1.077) 1.108 17.633 ( -0.259 0.000 1.077) 1.108 17.804 ( 0.520 0.000 -1.446) 1.536 17.804 ( 0.520 0.000 1.446) 1.536 17.843 ( 0.053 0.000 -0.871) 0.872 17.843 ( 0.053 0.000 0.871) 0.872 18.667 ( 0.956 0.000 -0.631) 1.146 18.667 ( 0.956 0.000 0.631) 1.146 18.774 ( -0.167 0.000 -1.888) 1.895 18.774 ( -0.167 0.000 1.888) 1.895 21.728 ( -0.254 0.000 -1.114) 1.142 21.728 ( -0.254 0.000 1.114) 1.142 21.731 ( -0.153 0.000 -0.068) 0.167 21.731 ( -0.153 0.000 0.068) 0.167 21.861 ( 1.021 0.000 -0.899) 1.360 21.861 ( 1.021 0.000 0.899) 1.360 21.934 ( 0.326 0.000 -1.566) 1.599 21.934 ( 0.326 0.000 1.566) 1.599 22.048 ( 0.019 0.000 -0.550) 0.551 22.048 ( 0.019 0.000 0.550) 0.551 22.099 ( -1.280 0.000 -1.876) 2.271 22.099 ( -1.280 0.000 1.876) 2.271 26.936 ( 0.167 0.000 -1.642) 1.651 26.936 ( 0.167 0.000 1.642) 1.651 26.999 ( -0.711 0.000 -0.545) 0.896 26.999 ( -0.711 0.000 0.545) 0.896 27.067 ( 1.652 0.000 -0.551) 1.742 27.067 ( 1.652 0.000 0.551) 1.742 27.281 ( -1.766 0.000 -0.750) 1.918 27.281 ( -1.766 0.000 0.750) 1.918 28.648 ( 0.623 0.000 -0.966) 1.149 28.648 ( 0.623 0.000 0.966) 1.149 28.725 ( -0.797 0.000 -0.543) 0.965 28.725 ( -0.797 0.000 0.543) 0.965 33.712 ( 2.967 0.000 -0.630) 3.033 33.712 ( 2.967 0.000 0.630) 3.033 34.017 ( -2.103 0.000 -0.110) 2.105 34.017 ( -2.103 0.000 0.110) 2.105 34.911 ( 4.783 0.000 -7.431) 8.838 34.911 ( 4.783 0.000 7.431) 8.838 35.227 ( -1.621 0.000 -11.276) 11.392 35.227 ( -1.621 0.000 11.276) 11.392 36.754 ( -2.255 0.000 -10.582) 10.820 36.754 ( -2.255 0.000 10.582) 10.820 36.779 ( -3.231 0.000 -5.805) 6.643 36.779 ( -3.231 0.000 5.805) 6.643 37.387 ( 0.314 0.000 -11.988) 11.992 37.387 ( 0.314 0.000 11.988) 11.992 37.611 ( -6.197 0.000 -6.839) 9.229 37.611 ( -6.197 0.000 6.839) 9.229 38.109 ( -4.508 0.000 -9.250) 10.290 38.109 ( -4.508 0.000 9.250) 10.290 38.650 ( -6.151 0.000 -2.273) 6.558 38.650 ( -6.151 0.000 2.273) 6.558 39.328 ( 23.547 0.000 -7.255) 24.639 39.328 ( 23.547 0.000 7.255) 24.639 40.200 ( -1.719 0.000 -10.443) 10.584 40.200 ( -1.719 0.000 10.443) 10.584 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 2.258 0.000 -4.253) 4.815 0.985 ( 2.258 0.000 4.253) 4.815 1.030 ( -1.149 0.000 -6.805) 6.901 1.030 ( -1.149 0.000 6.805) 6.901 1.321 ( 10.442 0.000 -8.636) 13.551 1.321 ( 10.442 0.000 8.636) 13.551 1.392 ( 9.833 0.000 -9.187) 13.457 1.392 ( 9.833 0.000 9.187) 13.457 1.696 ( -4.823 0.000 -3.889) 6.195 1.696 ( -4.823 0.000 3.889) 6.195 1.698 ( -3.261 0.000 -1.701) 3.678 1.698 ( -3.261 0.000 1.701) 3.678 1.789 ( 0.796 0.000 -1.986) 2.140 1.789 ( 0.796 0.000 1.986) 2.140 1.806 ( 0.880 0.000 -0.765) 1.166 1.806 ( 0.880 0.000 0.765) 1.166 1.976 ( 2.686 0.000 -5.679) 6.282 1.976 ( 2.686 0.000 5.679) 6.282 2.109 ( -5.180 0.000 -4.233) 6.690 2.109 ( -5.180 0.000 4.233) 6.690 2.275 ( -2.112 0.000 -3.236) 3.864 2.275 ( -2.112 0.000 3.236) 3.864 2.298 ( -3.792 0.000 -5.500) 6.681 2.298 ( -3.792 0.000 5.500) 6.681 2.470 ( 0.905 0.000 -3.119) 3.248 2.470 ( 0.905 0.000 3.119) 3.248 2.554 ( -0.806 0.000 -3.463) 3.555 2.554 ( -0.806 0.000 3.463) 3.555 2.689 ( 2.352 0.000 -5.816) 6.274 2.689 ( 2.352 0.000 5.816) 6.274 2.745 ( 0.187 0.000 -4.935) 4.938 2.745 ( 0.187 0.000 4.935) 4.938 2.955 ( 2.890 0.000 -3.797) 4.772 2.955 ( 2.890 0.000 3.797) 4.772 3.013 ( -0.637 0.000 -2.485) 2.565 3.013 ( -0.637 0.000 2.485) 2.565 3.181 ( 0.882 0.000 -2.829) 2.963 3.181 ( 0.882 0.000 2.829) 2.963 3.220 ( 1.363 0.000 -3.778) 4.016 3.220 ( 1.363 0.000 3.778) 4.016 3.292 ( 1.120 0.000 -3.437) 3.615 3.292 ( 1.120 0.000 3.437) 3.615 3.324 ( 0.280 0.000 -5.155) 5.162 3.324 ( 0.280 0.000 5.155) 5.162 3.518 ( 3.859 0.000 -3.258) 5.050 3.518 ( 3.859 0.000 3.258) 5.050 3.643 ( -0.079 0.000 -3.493) 3.494 3.643 ( -0.079 0.000 3.493) 3.494 3.826 ( -2.574 0.000 -6.197) 6.710 3.826 ( -2.574 0.000 6.197) 6.710 3.908 ( -5.604 0.000 -7.238) 9.154 3.908 ( -5.604 0.000 7.238) 9.154 4.229 ( 1.252 0.000 -3.096) 3.340 4.229 ( 1.252 0.000 3.096) 3.340 4.340 ( -2.384 0.000 -2.101) 3.178 4.340 ( -2.384 0.000 2.101) 3.178 4.423 ( -0.046 0.000 -5.265) 5.265 4.423 ( -0.046 0.000 5.265) 5.265 4.513 ( -2.537 0.000 -7.766) 8.170 4.513 ( -2.537 0.000 7.766) 8.170 4.763 ( 7.306 0.000 -2.489) 7.718 4.763 ( 7.306 0.000 2.489) 7.718 4.866 ( -1.251 0.000 -3.531) 3.746 4.866 ( -1.251 0.000 3.531) 3.746 5.008 ( 1.468 0.000 -6.662) 6.822 5.008 ( 1.468 0.000 6.662) 6.822 5.111 ( -5.295 0.000 -2.707) 5.947 5.111 ( -5.295 0.000 2.707) 5.947 5.512 ( 4.223 0.000 -2.160) 4.743 5.512 ( 4.223 0.000 2.160) 4.743 5.531 ( -3.341 0.000 -2.063) 3.927 5.531 ( -3.341 0.000 2.063) 3.927 5.762 ( -3.265 0.000 -6.862) 7.599 5.762 ( -3.265 0.000 6.862) 7.599 5.812 ( 0.391 0.000 -4.477) 4.494 5.812 ( 0.391 0.000 4.477) 4.494 6.064 ( -0.144 0.000 -3.374) 3.377 6.064 ( -0.144 0.000 3.374) 3.377 6.100 ( -3.522 0.000 -5.438) 6.479 6.100 ( -3.522 0.000 5.438) 6.479 6.457 ( 1.120 0.000 -7.032) 7.120 6.457 ( 1.120 0.000 7.032) 7.120 6.480 ( -1.108 0.000 -8.244) 8.318 6.480 ( -1.108 0.000 8.244) 8.318 6.540 ( 1.225 0.000 -2.364) 2.662 6.540 ( 1.225 0.000 2.364) 2.662 6.622 ( -2.551 0.000 -3.344) 4.206 6.622 ( -2.551 0.000 3.344) 4.206 6.876 ( 2.097 0.000 -5.161) 5.570 6.876 ( 2.097 0.000 5.161) 5.570 6.884 ( 1.084 0.000 -4.357) 4.490 6.884 ( 1.084 0.000 4.357) 4.490 7.122 ( 3.734 0.000 -1.601) 4.063 7.122 ( 3.734 0.000 1.601) 4.063 7.186 ( 3.764 0.000 -3.837) 5.376 7.186 ( 3.764 0.000 3.837) 5.376 7.385 ( 2.259 0.000 -9.937) 10.190 7.385 ( 2.259 0.000 9.937) 10.190 7.461 ( -1.733 0.000 -9.473) 9.630 7.461 ( -1.733 0.000 9.473) 9.630 7.718 ( -2.382 0.000 -2.186) 3.233 7.718 ( -2.382 0.000 2.186) 3.233 7.727 ( -2.004 0.000 -2.716) 3.375 7.727 ( -2.004 0.000 2.716) 3.375 8.008 ( 4.130 0.000 -6.043) 7.320 8.008 ( 4.130 0.000 6.043) 7.320 8.082 ( 0.607 0.000 -4.260) 4.303 8.082 ( 0.607 0.000 4.260) 4.303 8.507 ( 1.081 0.000 -0.725) 1.302 8.507 ( 1.081 0.000 0.725) 1.302 8.560 ( -1.904 0.000 -3.000) 3.553 8.560 ( -1.904 0.000 3.000) 3.553 8.782 ( 2.405 0.000 -7.964) 8.319 8.782 ( 2.405 0.000 7.964) 8.319 8.930 ( -3.483 0.000 -6.202) 7.113 8.930 ( -3.483 0.000 6.202) 7.113 9.427 ( 6.951 0.000 -2.539) 7.400 9.427 ( 6.951 0.000 2.539) 7.400 9.641 ( -2.279 0.000 -5.424) 5.883 9.641 ( -2.279 0.000 5.424) 5.883 10.057 ( -0.584 0.000 -1.328) 1.451 10.057 ( -0.584 0.000 1.329) 1.451 10.094 ( -1.967 0.000 -4.417) 4.836 10.094 ( -1.967 0.000 4.417) 4.836 10.649 ( 3.965 0.000 -2.953) 4.943 10.649 ( 3.965 0.000 2.953) 4.943 10.876 ( -6.049 0.000 -3.703) 7.092 10.876 ( -6.049 0.000 3.703) 7.092 11.615 ( 0.548 0.000 -9.836) 9.851 11.615 ( 0.548 0.000 9.836) 9.851 11.621 ( 1.434 0.000 -4.018) 4.266 11.621 ( 1.434 0.000 4.018) 4.266 16.393 ( 2.678 0.000 -0.786) 2.791 16.393 ( 2.678 0.000 0.786) 2.791 16.484 ( -0.038 0.000 -0.500) 0.501 16.484 ( -0.038 0.000 0.500) 0.501 16.559 ( -2.488 0.000 -0.798) 2.613 16.559 ( -2.488 0.000 0.798) 2.613 16.570 ( -1.342 0.000 -0.716) 1.521 16.570 ( -1.342 0.000 0.716) 1.521 17.151 ( 0.604 0.000 -1.071) 1.229 17.151 ( 0.604 0.000 1.071) 1.229 17.178 ( -0.941 0.000 -0.313) 0.991 17.178 ( -0.941 0.000 0.313) 0.991 17.542 ( 2.514 0.000 -0.717) 2.614 17.542 ( 2.514 0.000 0.717) 2.614 17.620 ( -1.164 0.000 -1.045) 1.564 17.620 ( -1.164 0.000 1.045) 1.564 17.818 ( 0.869 0.000 -1.624) 1.842 17.818 ( 0.869 0.000 1.624) 1.842 17.842 ( -0.204 0.000 -1.347) 1.363 17.842 ( -0.204 0.000 1.347) 1.363 18.693 ( 1.689 0.000 -0.700) 1.828 18.693 ( 1.689 0.000 0.700) 1.828 18.760 ( -1.304 0.000 -1.116) 1.716 18.760 ( -1.304 0.000 1.116) 1.716 21.725 ( -0.095 0.000 -0.706) 0.712 21.725 ( -0.095 0.000 0.706) 0.712 21.728 ( -0.180 0.000 -0.164) 0.243 21.728 ( -0.180 0.000 0.164) 0.243 21.887 ( 1.566 0.000 -1.354) 2.071 21.887 ( 1.566 0.000 1.354) 2.071 21.934 ( -0.429 0.000 -1.772) 1.824 21.934 ( -0.429 0.000 1.772) 1.824 22.049 ( 0.161 0.000 -0.760) 0.777 22.049 ( 0.161 0.000 0.760) 0.777 22.073 ( -1.208 0.000 -1.753) 2.129 22.073 ( -1.208 0.000 1.753) 2.129 26.944 ( 0.679 0.000 -1.579) 1.719 26.944 ( 0.679 0.000 1.579) 1.719 26.982 ( -1.040 0.000 -0.797) 1.310 26.982 ( -1.040 0.000 0.797) 1.310 27.111 ( 2.834 0.000 -0.677) 2.914 27.111 ( 2.834 0.000 0.677) 2.914 27.234 ( -3.003 0.000 -0.770) 3.100 27.234 ( -3.003 0.000 0.770) 3.100 28.664 ( 1.021 0.000 -0.897) 1.359 28.664 ( 1.021 0.000 0.897) 1.359 28.706 ( -1.072 0.000 -0.648) 1.252 28.706 ( -1.072 0.000 0.648) 1.252 33.786 ( 4.546 0.000 -0.706) 4.600 33.786 ( 4.546 0.000 0.706) 4.600 33.960 ( -3.781 0.000 -0.170) 3.785 33.960 ( -3.781 0.000 0.170) 3.785 35.012 ( 5.328 0.000 -10.645) 11.904 35.012 ( 5.328 0.000 10.645) 11.904 35.181 ( -3.171 0.000 -11.298) 11.734 35.181 ( -3.171 0.000 11.298) 11.734 36.705 ( -2.321 0.000 -11.046) 11.287 36.705 ( -2.321 0.000 11.046) 11.287 36.713 ( -3.003 0.000 -9.792) 10.242 36.713 ( -3.003 0.000 9.792) 10.242 37.396 ( 0.681 0.000 -11.687) 11.707 37.396 ( 0.681 0.000 11.687) 11.707 37.485 ( -5.317 0.000 -11.594) 12.756 37.485 ( -5.317 0.000 11.594) 12.756 38.150 ( 6.679 0.000 -5.611) 8.724 38.150 ( 6.679 0.000 5.611) 8.724 38.496 ( -9.353 0.000 -3.399) 9.951 38.496 ( -9.353 0.000 3.399) 9.951 39.724 ( 17.138 0.000 -7.365) 18.653 39.724 ( 17.138 0.000 7.365) 18.653 40.136 ( -5.303 0.000 -7.925) 9.536 40.136 ( -5.303 0.000 7.925) 9.536 ======================= Grid point 76 (28/36) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -0.506 0.000 -1.965) 2.029 1.010 ( 0.506 0.000 -1.965) 2.029 1.010 ( -0.506 0.000 1.965) 2.029 1.010 ( 0.506 0.000 1.965) 2.029 1.527 ( -5.568 0.000 -5.784) 8.028 1.527 ( 5.568 0.000 -5.784) 8.028 1.527 ( -5.568 0.000 5.784) 8.028 1.527 ( 5.568 0.000 5.784) 8.028 1.583 ( -4.152 0.000 -5.976) 7.277 1.583 ( 4.152 0.000 -5.976) 7.277 1.583 ( -4.152 0.000 5.976) 7.277 1.583 ( 4.152 0.000 5.976) 7.277 1.817 ( -0.184 0.000 -1.664) 1.674 1.817 ( 0.184 0.000 -1.664) 1.674 1.817 ( -0.184 0.000 1.664) 1.674 1.817 ( 0.184 0.000 1.664) 1.674 2.023 ( -1.034 0.000 -3.144) 3.310 2.023 ( 1.034 0.000 -3.144) 3.310 2.023 ( -1.034 0.000 3.144) 3.310 2.023 ( 1.034 0.000 3.144) 3.310 2.253 ( -0.008 0.000 -2.641) 2.641 2.253 ( -0.008 0.000 2.641) 2.641 2.253 ( 0.008 0.000 -2.641) 2.641 2.253 ( 0.008 0.000 2.641) 2.641 2.508 ( -2.009 0.000 -3.073) 3.671 2.508 ( 2.009 0.000 -3.073) 3.671 2.508 ( -2.009 0.000 3.073) 3.671 2.508 ( 2.009 0.000 3.073) 3.671 2.746 ( -0.645 0.000 -5.863) 5.899 2.746 ( 0.645 0.000 -5.863) 5.899 2.746 ( -0.645 0.000 5.863) 5.899 2.746 ( 0.645 0.000 5.863) 5.899 2.992 ( -0.276 0.000 -4.502) 4.510 2.992 ( 0.276 0.000 -4.502) 4.510 2.992 ( -0.276 0.000 4.502) 4.510 2.992 ( 0.276 0.000 4.502) 4.510 3.217 ( -1.782 0.000 -5.110) 5.412 3.217 ( 1.782 0.000 -5.110) 5.412 3.217 ( -1.782 0.000 5.110) 5.412 3.217 ( 1.782 0.000 5.110) 5.412 3.307 ( -0.669 0.000 -4.437) 4.487 3.307 ( 0.669 0.000 -4.437) 4.487 3.307 ( -0.669 0.000 4.437) 4.487 3.307 ( 0.669 0.000 4.437) 4.487 3.613 ( -2.509 0.000 -2.066) 3.250 3.613 ( -2.509 0.000 2.066) 3.250 3.613 ( 2.509 0.000 -2.066) 3.250 3.613 ( 2.509 0.000 2.066) 3.250 3.816 ( -0.785 0.000 -7.166) 7.209 3.816 ( 0.785 0.000 -7.166) 7.209 3.816 ( -0.785 0.000 7.166) 7.209 3.816 ( 0.785 0.000 7.166) 7.209 4.282 ( -2.249 0.000 -2.738) 3.543 4.282 ( 2.249 0.000 -2.738) 3.543 4.282 ( -2.249 0.000 2.738) 3.543 4.282 ( 2.249 0.000 2.738) 3.543 4.452 ( -1.377 0.000 -6.964) 7.099 4.452 ( 1.377 0.000 -6.964) 7.099 4.452 ( -1.377 0.000 6.964) 7.099 4.452 ( 1.377 0.000 6.964) 7.099 4.867 ( -0.418 0.000 -1.972) 2.016 4.867 ( -0.418 0.000 1.972) 2.016 4.867 ( 0.418 0.000 -1.972) 2.016 4.867 ( 0.418 0.000 1.972) 2.016 5.022 ( -0.851 0.000 -5.525) 5.590 5.022 ( 0.851 0.000 -5.525) 5.590 5.022 ( -0.851 0.000 5.525) 5.590 5.022 ( 0.851 0.000 5.525) 5.590 5.503 ( -0.490 0.000 -3.123) 3.161 5.503 ( 0.490 0.000 -3.123) 3.161 5.503 ( -0.490 0.000 3.123) 3.161 5.503 ( 0.490 0.000 3.123) 3.161 5.793 ( -2.434 0.000 -3.691) 4.422 5.793 ( 2.434 0.000 -3.691) 4.422 5.793 ( -2.434 0.000 3.691) 4.422 5.793 ( 2.434 0.000 3.691) 4.422 6.062 ( -0.021 0.000 -4.844) 4.844 6.062 ( 0.021 0.000 -4.844) 4.844 6.062 ( -0.021 0.000 4.844) 4.844 6.062 ( 0.021 0.000 4.844) 4.844 6.468 ( -0.038 0.000 -8.296) 8.296 6.468 ( 0.038 0.000 -8.296) 8.296 6.468 ( -0.038 0.000 8.296) 8.296 6.468 ( 0.038 0.000 8.296) 8.296 6.573 ( -2.160 0.000 -2.890) 3.608 6.573 ( 2.160 0.000 -2.890) 3.608 6.573 ( -2.160 0.000 2.890) 3.608 6.573 ( 2.160 0.000 2.890) 3.608 6.898 ( -0.001 0.000 -5.534) 5.534 6.898 ( 0.001 0.000 -5.534) 5.534 6.898 ( -0.001 0.000 5.534) 5.534 6.898 ( 0.001 0.000 5.534) 5.534 7.192 ( -1.999 0.000 -1.931) 2.779 7.192 ( 1.999 0.000 -1.931) 2.779 7.192 ( -1.999 0.000 1.931) 2.779 7.192 ( 1.999 0.000 1.931) 2.779 7.423 ( -0.861 0.000 -10.415) 10.451 7.423 ( 0.861 0.000 -10.415) 10.451 7.423 ( -0.861 0.000 10.415) 10.451 7.423 ( 0.861 0.000 10.415) 10.451 7.701 ( -0.026 0.000 -1.024) 1.025 7.701 ( -0.026 0.000 1.024) 1.025 7.701 ( 0.026 0.000 -1.024) 1.025 7.701 ( 0.026 0.000 1.024) 1.025 8.067 ( -0.296 0.000 -5.565) 5.573 8.067 ( 0.296 0.000 -5.565) 5.573 8.067 ( -0.296 0.000 5.565) 5.573 8.067 ( 0.296 0.000 5.565) 5.573 8.530 ( -0.624 0.000 -2.116) 2.206 8.530 ( 0.624 0.000 -2.116) 2.206 8.530 ( -0.624 0.000 2.116) 2.206 8.530 ( 0.624 0.000 2.116) 2.206 8.850 ( -1.968 0.000 -7.167) 7.432 8.850 ( 1.968 0.000 -7.167) 7.432 8.850 ( -1.968 0.000 7.167) 7.432 8.850 ( 1.968 0.000 7.167) 7.432 9.558 ( -3.262 0.000 -3.280) 4.626 9.558 ( -3.262 0.000 3.280) 4.626 9.558 ( 3.262 0.000 -3.280) 4.626 9.558 ( 3.262 0.000 3.280) 4.626 10.060 ( -0.955 0.000 -2.534) 2.708 10.060 ( 0.955 0.000 -2.534) 2.708 10.060 ( -0.955 0.000 2.534) 2.708 10.060 ( 0.955 0.000 2.534) 2.708 10.754 ( -6.400 0.000 -3.939) 7.515 10.754 ( 6.400 0.000 -3.939) 7.515 10.754 ( -6.400 0.000 3.939) 7.515 10.754 ( 6.400 0.000 3.939) 7.515 11.630 ( -0.239 0.000 -6.385) 6.389 11.630 ( 0.239 0.000 -6.385) 6.389 11.630 ( -0.239 0.000 6.385) 6.389 11.630 ( 0.239 0.000 6.385) 6.389 16.451 ( -3.024 0.000 -0.632) 3.089 16.451 ( -3.024 0.000 0.632) 3.089 16.451 ( 3.024 0.000 -0.632) 3.089 16.451 ( 3.024 0.000 0.632) 3.089 16.546 ( -0.476 0.000 -0.891) 1.010 16.546 ( 0.476 0.000 -0.891) 1.010 16.546 ( -0.476 0.000 0.891) 1.010 16.546 ( 0.476 0.000 0.891) 1.010 17.163 ( -0.664 0.000 -0.669) 0.943 17.163 ( 0.664 0.000 -0.669) 0.943 17.163 ( -0.664 0.000 0.669) 0.943 17.163 ( 0.664 0.000 0.669) 0.943 17.588 ( -1.801 0.000 -0.968) 2.045 17.588 ( 1.801 0.000 -0.968) 2.045 17.588 ( -1.801 0.000 0.968) 2.045 17.588 ( 1.801 0.000 0.968) 2.045 17.834 ( -0.421 0.000 -1.604) 1.658 17.834 ( 0.421 0.000 -1.604) 1.658 17.834 ( -0.421 0.000 1.604) 1.658 17.834 ( 0.421 0.000 1.604) 1.658 18.728 ( -1.897 0.000 -0.706) 2.024 18.728 ( 1.897 0.000 -0.706) 2.024 18.728 ( -1.897 0.000 0.706) 2.024 18.728 ( 1.897 0.000 0.706) 2.024 21.725 ( -0.077 0.000 -0.379) 0.386 21.725 ( 0.077 0.000 -0.379) 0.386 21.725 ( -0.077 0.000 0.379) 0.386 21.725 ( 0.077 0.000 0.379) 0.386 21.916 ( -1.107 0.000 -1.647) 1.985 21.916 ( 1.107 0.000 -1.647) 1.985 21.916 ( -1.107 0.000 1.647) 1.985 21.916 ( 1.107 0.000 1.647) 1.985 22.056 ( -0.579 0.000 -1.176) 1.310 22.056 ( 0.579 0.000 -1.176) 1.310 22.056 ( -0.579 0.000 1.176) 1.310 22.056 ( 0.579 0.000 1.176) 1.310 26.961 ( -0.513 0.000 -1.186) 1.292 26.961 ( 0.513 0.000 -1.186) 1.292 26.961 ( -0.513 0.000 1.186) 1.292 26.961 ( 0.513 0.000 1.186) 1.292 27.171 ( -3.127 0.000 -0.756) 3.217 27.171 ( -3.127 0.000 0.756) 3.217 27.171 ( 3.127 0.000 -0.756) 3.217 27.171 ( 3.127 0.000 0.756) 3.217 28.685 ( -0.747 0.000 -0.802) 1.096 28.685 ( 0.747 0.000 -0.802) 1.096 28.685 ( -0.747 0.000 0.802) 1.096 28.685 ( 0.747 0.000 0.802) 1.096 33.877 ( -3.447 0.000 -0.483) 3.481 33.877 ( -3.447 0.000 0.483) 3.481 33.877 ( 3.447 0.000 -0.483) 3.481 33.877 ( 3.447 0.000 0.483) 3.481 35.107 ( -4.220 0.000 -11.279) 12.043 35.107 ( 4.220 0.000 -11.279) 12.043 35.107 ( -4.220 0.000 11.279) 12.043 35.107 ( 4.220 0.000 11.279) 12.043 36.681 ( -0.002 0.000 -11.083) 11.083 36.681 ( 0.002 0.000 -11.083) 11.083 36.681 ( -0.002 0.000 11.083) 11.083 36.681 ( 0.002 0.000 11.083) 11.083 37.419 ( -0.436 0.000 -11.729) 11.737 37.419 ( 0.436 0.000 -11.729) 11.737 37.419 ( -0.436 0.000 11.729) 11.737 37.419 ( 0.436 0.000 11.729) 11.737 38.312 ( -9.276 0.000 -4.093) 10.139 38.312 ( 9.276 0.000 -4.093) 10.139 38.312 ( -9.276 0.000 4.093) 10.139 38.312 ( 9.276 0.000 4.093) 10.139 39.987 ( -9.215 0.000 -5.941) 10.964 39.987 ( 9.215 0.000 -5.941) 10.964 39.987 ( -9.215 0.000 5.941) 10.964 39.987 ( 9.215 0.000 5.941) 10.964 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 9.575 -11.007) 14.589 0.991 ( 0.000 9.575 11.007) 14.589 1.051 ( 0.000 8.487 -8.568) 12.060 1.051 ( 0.000 8.487 8.568) 12.060 1.109 ( 0.000 1.752 -0.005) 1.752 1.109 ( 0.000 1.752 0.005) 1.752 1.299 ( 0.000 4.994 -1.255) 5.149 1.299 ( 0.000 4.994 1.255) 5.149 1.678 ( 0.000 1.853 -1.161) 2.186 1.678 ( 0.000 1.853 1.161) 2.186 1.715 ( 0.000 1.520 -8.742) 8.873 1.715 ( 0.000 1.520 8.742) 8.873 1.784 ( 0.000 -1.460 -0.857) 1.693 1.784 ( 0.000 -1.460 0.857) 1.693 1.820 ( 0.000 -2.738 -1.383) 3.067 1.820 ( 0.000 -2.738 1.383) 3.067 2.024 ( 0.000 6.244 -2.831) 6.856 2.024 ( 0.000 6.244 2.831) 6.856 2.157 ( 0.000 -2.450 -0.428) 2.487 2.157 ( 0.000 -2.450 0.428) 2.487 2.224 ( 0.000 -3.221 -0.244) 3.230 2.224 ( 0.000 -3.221 0.244) 3.230 2.441 ( 0.000 0.522 -3.015) 3.060 2.441 ( 0.000 0.522 3.015) 3.060 2.494 ( 0.000 4.712 -3.403) 5.812 2.494 ( 0.000 4.712 3.403) 5.812 2.604 ( 0.000 -1.146 -2.820) 3.044 2.604 ( 0.000 -1.146 2.820) 3.044 2.712 ( 0.000 3.536 -0.996) 3.674 2.712 ( 0.000 3.536 0.996) 3.674 2.757 ( 0.000 0.074 -2.108) 2.109 2.757 ( 0.000 0.074 2.108) 2.109 2.921 ( 0.000 -2.557 -2.588) 3.638 2.921 ( 0.000 -2.557 2.588) 3.638 3.045 ( 0.000 2.215 -1.502) 2.676 3.045 ( 0.000 2.215 1.502) 2.676 3.084 ( 0.000 -0.789 -3.088) 3.187 3.084 ( 0.000 -0.789 3.088) 3.187 3.180 ( 0.000 0.507 -0.529) 0.733 3.180 ( 0.000 0.507 0.529) 0.733 3.228 ( 0.000 -0.319 -1.226) 1.267 3.228 ( 0.000 -0.319 1.226) 1.267 3.359 ( 0.000 3.486 -2.508) 4.295 3.359 ( 0.000 3.486 2.508) 4.295 3.492 ( 0.000 -0.894 -2.236) 2.408 3.492 ( 0.000 -0.894 2.236) 2.408 3.742 ( 0.000 2.033 -0.759) 2.170 3.742 ( 0.000 2.033 0.759) 2.170 3.825 ( 0.000 -1.754 -1.743) 2.473 3.825 ( 0.000 -1.754 1.743) 2.473 3.946 ( 0.000 -3.103 -7.780) 8.376 3.946 ( 0.000 -3.103 7.780) 8.376 4.166 ( 0.000 -6.034 -2.703) 6.612 4.166 ( 0.000 -6.034 2.703) 6.612 4.349 ( 0.000 -4.187 -1.885) 4.592 4.349 ( 0.000 -4.187 1.885) 4.592 4.524 ( 0.000 -0.875 -0.331) 0.935 4.524 ( 0.000 -0.875 0.331) 0.935 4.585 ( 0.000 3.624 -0.896) 3.733 4.585 ( 0.000 3.624 0.896) 3.733 4.686 ( 0.000 1.196 -0.701) 1.386 4.686 ( 0.000 1.196 0.701) 1.386 4.757 ( 0.000 -1.977 -5.652) 5.988 4.757 ( 0.000 -1.977 5.652) 5.988 5.016 ( 0.000 -1.657 -1.954) 2.561 5.016 ( 0.000 -1.657 1.954) 2.561 5.145 ( 0.000 -1.196 -0.225) 1.217 5.145 ( 0.000 -1.196 0.225) 1.217 5.383 ( 0.000 3.955 -1.216) 4.137 5.383 ( 0.000 3.955 1.216) 4.137 5.611 ( 0.000 -4.067 -1.923) 4.499 5.611 ( 0.000 -4.067 1.923) 4.499 5.760 ( 0.000 0.399 -0.598) 0.719 5.760 ( 0.000 0.399 0.598) 0.719 5.924 ( 0.000 -4.463 -3.367) 5.590 5.924 ( 0.000 -4.463 3.367) 5.590 5.988 ( 0.000 -1.761 -2.409) 2.983 5.988 ( 0.000 -1.761 2.409) 2.983 6.136 ( 0.000 -5.223 -0.292) 5.231 6.136 ( 0.000 -5.223 0.292) 5.231 6.296 ( 0.000 -9.565 -5.950) 11.265 6.296 ( 0.000 -9.565 5.950) 11.265 6.428 ( 0.000 -0.218 -1.075) 1.097 6.428 ( 0.000 -0.218 1.075) 1.097 6.570 ( 0.000 0.937 -0.129) 0.946 6.570 ( 0.000 0.937 0.129) 0.946 6.645 ( 0.000 0.378 -3.298) 3.319 6.645 ( 0.000 0.378 3.298) 3.319 6.905 ( 0.000 5.276 -0.549) 5.304 6.905 ( 0.000 5.276 0.549) 5.304 6.956 ( 0.000 4.960 -2.261) 5.452 6.956 ( 0.000 4.960 2.261) 5.452 7.036 ( 0.000 2.976 -1.117) 3.179 7.036 ( 0.000 2.976 1.117) 3.179 7.085 ( 0.000 4.840 -1.782) 5.157 7.085 ( 0.000 4.840 1.782) 5.157 7.353 ( 0.000 -3.292 -4.910) 5.912 7.353 ( 0.000 -3.292 4.910) 5.912 7.506 ( 0.000 4.767 -0.587) 4.803 7.506 ( 0.000 4.767 0.587) 4.803 7.674 ( 0.000 -4.290 -0.196) 4.294 7.674 ( 0.000 -4.290 0.196) 4.294 7.795 ( 0.000 -2.035 -0.214) 2.046 7.795 ( 0.000 -2.035 0.214) 2.046 7.831 ( 0.000 -0.306 -2.797) 2.814 7.831 ( 0.000 -0.306 2.797) 2.814 8.109 ( 0.000 1.906 -2.742) 3.339 8.109 ( 0.000 1.906 2.742) 3.339 8.443 ( 0.000 -3.392 -0.099) 3.394 8.443 ( 0.000 -3.392 0.099) 3.394 8.602 ( 0.000 -0.426 -1.976) 2.021 8.602 ( 0.000 -0.426 1.976) 2.021 8.838 ( 0.000 5.231 -4.357) 6.808 8.838 ( 0.000 5.231 4.357) 6.808 9.090 ( 0.000 9.919 -2.289) 10.180 9.090 ( 0.000 9.919 2.289) 10.180 9.322 ( 0.000 4.483 -0.925) 4.578 9.322 ( 0.000 4.483 0.925) 4.578 9.641 ( 0.000 0.298 -1.156) 1.194 9.641 ( 0.000 0.298 1.156) 1.194 10.067 ( 0.000 -0.675 -1.757) 1.882 10.067 ( 0.000 -0.675 1.757) 1.882 10.124 ( 0.000 0.907 -3.960) 4.063 10.124 ( 0.000 0.907 3.960) 4.063 10.546 ( 0.000 -5.706 -1.066) 5.805 10.546 ( 0.000 -5.706 1.066) 5.805 11.023 ( 0.000 -3.201 -1.420) 3.501 11.023 ( 0.000 -3.201 1.420) 3.501 11.387 ( 0.000 -1.281 -4.629) 4.803 11.387 ( 0.000 -1.281 4.629) 4.803 11.829 ( 0.000 4.344 -8.586) 9.622 11.829 ( 0.000 4.344 8.586) 9.622 16.284 ( 0.000 -3.783 -0.397) 3.804 16.284 ( 0.000 -3.783 0.397) 3.804 16.493 ( 0.000 1.022 -0.624) 1.197 16.493 ( 0.000 1.022 0.624) 1.197 16.597 ( 0.000 0.387 -0.531) 0.656 16.597 ( 0.000 0.387 0.531) 0.656 16.670 ( 0.000 2.030 -0.611) 2.120 16.670 ( 0.000 2.030 0.611) 2.120 17.142 ( 0.000 0.425 -1.624) 1.679 17.142 ( 0.000 0.425 1.624) 1.679 17.188 ( 0.000 -1.674 -0.113) 1.678 17.188 ( 0.000 -1.674 0.113) 1.678 17.485 ( 0.000 0.338 -0.032) 0.339 17.485 ( 0.000 0.338 0.032) 0.339 17.626 ( 0.000 -0.709 -1.131) 1.335 17.626 ( 0.000 -0.709 1.131) 1.335 17.763 ( 0.000 -2.630 -0.802) 2.750 17.763 ( 0.000 -2.630 0.802) 2.750 17.853 ( 0.000 0.831 -0.279) 0.876 17.853 ( 0.000 0.831 0.279) 0.876 18.690 ( 0.000 2.529 -0.669) 2.616 18.690 ( 0.000 2.529 0.669) 2.616 18.776 ( 0.000 0.317 -2.050) 2.074 18.776 ( 0.000 0.317 2.050) 2.074 21.720 ( 0.000 -0.895 -0.736) 1.159 21.720 ( 0.000 -0.895 0.736) 1.159 21.732 ( 0.000 -0.129 -0.058) 0.141 21.732 ( 0.000 -0.129 0.058) 0.141 21.852 ( 0.000 0.043 -0.448) 0.450 21.852 ( 0.000 0.043 0.448) 0.450 21.924 ( 0.000 -0.384 -0.702) 0.800 21.924 ( 0.000 -0.384 0.702) 0.800 22.031 ( 0.000 -1.086 -0.163) 1.098 22.031 ( 0.000 -1.086 0.163) 1.098 22.102 ( 0.000 -0.740 -0.709) 1.025 22.102 ( 0.000 -0.740 0.709) 1.025 26.880 ( 0.000 -3.117 -1.369) 3.404 26.880 ( 0.000 -3.117 1.369) 3.404 27.031 ( 0.000 -0.447 -0.118) 0.462 27.031 ( 0.000 -0.447 0.118) 0.462 27.078 ( 0.000 3.347 -0.408) 3.372 27.078 ( 0.000 3.347 0.408) 3.372 27.271 ( 0.000 -1.912 -0.942) 2.132 27.271 ( 0.000 -1.912 0.942) 2.132 28.645 ( 0.000 0.203 -0.783) 0.809 28.645 ( 0.000 0.203 0.783) 0.809 28.734 ( 0.000 0.051 -0.498) 0.500 28.734 ( 0.000 0.051 0.498) 0.500 33.692 ( 0.000 1.099 -0.158) 1.110 33.692 ( 0.000 1.099 0.158) 1.110 34.199 ( 0.000 11.691 -4.324) 12.465 34.199 ( 0.000 11.691 4.324) 12.465 34.841 ( 0.000 -0.692 -1.400) 1.562 34.841 ( 0.000 -0.692 1.400) 1.562 35.219 ( 0.000 -2.526 -10.393) 10.696 35.219 ( 0.000 -2.526 10.393) 10.696 36.688 ( 0.000 -5.653 -1.012) 5.743 36.688 ( 0.000 -5.653 1.012) 5.743 36.784 ( 0.000 -3.030 -7.537) 8.124 36.784 ( 0.000 -3.030 7.537) 8.124 37.410 ( 0.000 1.807 -3.882) 4.282 37.410 ( 0.000 1.807 3.882) 4.282 37.658 ( 0.000 -1.035 -1.471) 1.799 37.658 ( 0.000 -1.035 1.471) 1.799 38.187 ( 0.000 1.015 -4.747) 4.854 38.187 ( 0.000 1.015 4.747) 4.854 38.810 ( 0.000 -1.814 -3.228) 3.703 38.810 ( 0.000 -1.814 3.228) 3.703 39.186 ( 0.000 17.190 -11.805) 20.853 39.186 ( 0.000 17.190 11.805) 20.853 40.218 ( 0.000 0.263 -9.541) 9.544 40.218 ( 0.000 0.263 9.541) 9.544 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 1.878 5.236 -9.484) 10.995 0.990 ( 1.878 5.236 9.484) 10.995 1.056 ( -0.748 2.477 -4.471) 5.165 1.056 ( -0.748 2.477 4.471) 5.165 1.150 ( 3.313 3.558 -5.665) 7.466 1.150 ( 3.313 3.558 5.665) 7.466 1.348 ( 5.255 5.919 -5.567) 9.677 1.348 ( 5.255 5.919 5.567) 9.677 1.700 ( -0.833 -1.344 -2.371) 2.850 1.700 ( -0.833 -1.344 2.371) 2.850 1.720 ( 2.403 1.938 -2.439) 3.934 1.720 ( 2.403 1.938 2.439) 3.934 1.770 ( -0.670 -1.610 -0.963) 1.992 1.770 ( -0.670 -1.610 0.963) 1.992 1.837 ( 0.806 0.825 -1.109) 1.600 1.837 ( 0.806 0.825 1.109) 1.600 2.008 ( -0.765 3.622 -4.649) 5.943 2.008 ( -0.765 3.622 4.649) 5.943 2.162 ( -0.183 -0.886 -5.995) 6.062 2.162 ( -0.183 -0.886 5.995) 6.062 2.259 ( 3.264 -0.728 -5.804) 6.699 2.259 ( 3.264 -0.728 5.804) 6.699 2.388 ( -4.853 0.621 -3.748) 6.164 2.388 ( -4.853 0.621 3.748) 6.164 2.501 ( -0.226 3.844 -4.738) 6.105 2.501 ( -0.226 3.844 4.738) 6.105 2.585 ( -0.962 0.979 -2.919) 3.225 2.585 ( -0.962 0.979 2.919) 3.225 2.691 ( -1.703 2.102 -2.271) 3.532 2.691 ( -1.703 2.102 2.271) 3.532 2.784 ( 2.179 1.268 -4.781) 5.405 2.784 ( 2.179 1.268 4.781) 5.405 2.898 ( -2.219 -3.164 -2.482) 4.593 2.898 ( -2.219 -3.164 2.482) 4.593 3.007 ( -1.532 1.041 -2.802) 3.359 3.007 ( -1.532 1.041 2.802) 3.359 3.116 ( 1.922 -2.430 -1.103) 3.289 3.116 ( 1.922 -2.430 1.103) 3.289 3.205 ( 2.184 -0.151 -1.283) 2.537 3.205 ( 2.184 -0.151 1.283) 2.537 3.231 ( 0.098 -0.166 -2.006) 2.015 3.231 ( 0.098 -0.166 2.006) 2.015 3.348 ( -0.964 1.593 -1.151) 2.189 3.348 ( -0.964 1.593 1.151) 2.189 3.501 ( 0.794 0.945 -1.429) 1.889 3.501 ( 0.794 0.945 1.429) 1.889 3.704 ( -2.311 2.767 -1.460) 3.890 3.704 ( -2.311 2.767 1.460) 3.890 3.827 ( -0.747 -2.760 -5.515) 6.212 3.827 ( -0.747 -2.760 5.515) 6.212 3.963 ( 0.868 -0.924 -6.942) 7.056 3.963 ( 0.868 -0.924 6.942) 7.056 4.154 ( -0.663 -4.873 -1.522) 5.148 4.154 ( -0.663 -4.873 1.522) 5.148 4.351 ( 0.790 -1.699 -1.422) 2.352 4.351 ( 0.790 -1.699 1.422) 2.352 4.508 ( -2.080 2.289 -2.660) 4.080 4.508 ( -2.080 2.289 2.660) 4.080 4.570 ( -0.258 0.213 -2.166) 2.192 4.570 ( -0.258 0.213 2.166) 2.192 4.675 ( 1.819 2.802 -1.182) 3.543 4.675 ( 1.819 2.802 1.182) 3.543 4.842 ( 3.546 -5.015 -5.004) 7.923 4.842 ( 3.546 -5.015 5.004) 7.923 4.970 ( -3.415 0.856 -5.340) 6.396 4.970 ( -3.415 0.856 5.340) 6.396 5.177 ( 2.419 -1.231 -1.463) 3.083 5.177 ( 2.419 -1.231 1.463) 3.083 5.404 ( 2.801 2.835 -1.568) 4.283 5.404 ( 2.801 2.835 1.568) 4.283 5.567 ( -3.762 -3.277 -2.879) 5.761 5.567 ( -3.762 -3.277 2.879) 5.761 5.774 ( 0.970 0.278 -0.521) 1.135 5.774 ( 0.970 0.278 0.521) 1.135 5.903 ( -3.162 -1.315 -4.205) 5.423 5.903 ( -3.162 -1.315 4.205) 5.423 5.997 ( -0.216 -4.517 -2.697) 5.265 5.997 ( -0.216 -4.517 2.697) 5.265 6.120 ( -0.508 -3.911 -1.845) 4.354 6.120 ( -0.508 -3.911 1.845) 4.354 6.309 ( 1.624 -9.115 -3.272) 9.819 6.309 ( 1.624 -9.115 3.272) 9.819 6.441 ( 0.727 -2.430 -2.296) 3.421 6.441 ( 0.727 -2.430 2.296) 3.421 6.548 ( -2.297 1.688 -2.095) 3.538 6.548 ( -2.297 1.688 2.095) 3.538 6.658 ( 1.781 -1.485 -3.388) 4.106 6.658 ( 1.781 -1.485 3.388) 4.106 6.834 ( -4.647 4.955 -0.830) 6.844 6.834 ( -4.647 4.955 0.830) 6.844 6.947 ( -3.510 1.397 -2.277) 4.410 6.947 ( -3.510 1.397 2.277) 4.410 7.053 ( 4.788 2.491 -4.362) 6.939 7.053 ( 4.788 2.491 4.362) 6.939 7.171 ( 5.087 4.608 -1.654) 7.060 7.171 ( 5.087 4.608 1.654) 7.060 7.345 ( -0.416 -2.714 -4.560) 5.323 7.345 ( -0.416 -2.714 4.560) 5.323 7.497 ( -0.596 2.695 -3.674) 4.595 7.497 ( -0.596 2.695 3.674) 4.595 7.670 ( -0.559 -4.721 -1.284) 4.925 7.670 ( -0.559 -4.721 1.284) 4.925 7.792 ( -2.152 -0.551 -3.637) 4.261 7.792 ( -2.152 -0.551 3.637) 4.261 7.874 ( 5.056 0.296 -2.217) 5.529 7.874 ( 5.056 0.296 2.217) 5.529 8.134 ( 2.358 2.593 -2.818) 4.498 8.134 ( 2.358 2.593 2.818) 4.498 8.457 ( 1.376 -2.980 -1.083) 3.456 8.457 ( 1.376 -2.980 1.083) 3.456 8.595 ( -0.829 0.440 -1.774) 2.007 8.595 ( -0.829 0.440 1.774) 2.007 8.840 ( 0.215 5.086 -5.093) 7.200 8.840 ( 0.215 5.086 5.093) 7.200 9.082 ( -1.020 9.584 -5.263) 10.982 9.082 ( -1.020 9.584 5.263) 10.982 9.348 ( 2.771 3.084 -2.418) 4.799 9.348 ( 2.771 3.084 2.418) 4.799 9.651 ( 0.772 -0.068 -3.337) 3.426 9.651 ( 0.772 -0.068 3.337) 3.426 10.061 ( -0.493 -0.399 -1.697) 1.811 10.061 ( -0.493 -0.399 1.697) 1.811 10.136 ( 0.895 1.465 -3.614) 4.001 10.136 ( 0.895 1.465 3.614) 4.001 10.544 ( 0.045 -5.375 -1.440) 5.565 10.544 ( 0.045 -5.375 1.440) 5.565 10.939 ( -6.964 -4.757 -3.176) 9.012 10.939 ( -6.964 -4.757 3.176) 9.012 11.457 ( 5.728 -0.133 -5.056) 7.641 11.457 ( 5.728 -0.133 5.056) 7.641 11.790 ( -3.372 4.146 -6.956) 8.772 11.790 ( -3.372 4.146 6.956) 8.772 16.297 ( 1.330 -3.765 -0.378) 4.011 16.297 ( 1.330 -3.765 0.378) 4.011 16.490 ( -0.642 -0.051 -0.536) 0.838 16.490 ( -0.642 -0.051 0.536) 0.838 16.581 ( -1.253 0.821 -0.425) 1.557 16.581 ( -1.253 0.821 0.425) 1.557 16.658 ( -1.177 2.370 -0.779) 2.759 16.658 ( -1.177 2.370 0.779) 2.759 17.145 ( 0.368 0.364 -1.520) 1.605 17.145 ( 0.368 0.364 1.520) 1.605 17.184 ( -0.313 -1.049 -0.209) 1.115 17.184 ( -0.313 -1.049 0.209) 1.115 17.502 ( 1.655 0.270 -0.319) 1.707 17.502 ( 1.655 0.270 0.319) 1.707 17.627 ( -0.026 -0.463 -1.016) 1.117 17.627 ( -0.026 -0.463 1.016) 1.117 17.773 ( 0.967 -2.274 -0.701) 2.569 17.773 ( 0.967 -2.274 0.701) 2.569 17.854 ( -0.067 0.697 -0.486) 0.852 17.854 ( -0.067 0.697 0.486) 0.852 18.691 ( 0.191 1.862 -0.567) 1.955 18.691 ( 0.191 1.862 0.567) 1.955 18.775 ( -0.310 0.172 -1.812) 1.846 18.775 ( -0.310 0.172 1.812) 1.846 21.719 ( -0.011 -0.695 -0.739) 1.015 21.719 ( -0.011 -0.695 0.739) 1.015 21.730 ( -0.153 -0.116 -0.066) 0.203 21.730 ( -0.153 -0.116 0.066) 0.203 21.861 ( 0.953 -0.006 -0.697) 1.180 21.861 ( 0.953 -0.006 0.697) 1.180 21.930 ( 0.386 -0.354 -1.299) 1.401 21.930 ( 0.386 -0.354 1.299) 1.401 22.033 ( 0.157 -1.018 -0.227) 1.055 22.033 ( 0.157 -1.018 0.227) 1.055 22.090 ( -1.042 -0.586 -1.210) 1.701 22.090 ( -1.042 -0.586 1.210) 1.701 26.875 ( -0.253 -3.346 -1.455) 3.657 26.875 ( -0.253 -3.346 1.455) 3.657 27.005 ( -2.295 -1.518 -0.686) 2.836 27.005 ( -2.295 -1.518 0.686) 2.836 27.107 ( 2.574 3.774 -0.607) 4.608 27.107 ( 2.574 3.774 0.607) 4.608 27.271 ( -0.115 -0.653 -0.874) 1.097 27.271 ( -0.115 -0.653 0.874) 1.097 28.651 ( 0.637 0.233 -0.796) 1.046 28.651 ( 0.637 0.233 0.796) 1.046 28.727 ( -0.646 0.178 -0.497) 0.834 28.727 ( -0.646 0.178 0.497) 0.834 33.727 ( 3.461 1.465 -0.245) 3.766 33.727 ( 3.461 1.465 0.245) 3.766 34.156 ( -4.066 10.363 -2.932) 11.512 34.156 ( -4.066 10.363 2.932) 11.512 34.892 ( 4.599 -1.018 -6.122) 7.725 34.892 ( 4.599 -1.018 6.122) 7.725 35.202 ( -1.754 -2.578 -10.411) 10.868 35.202 ( -1.754 -2.578 10.411) 10.868 36.665 ( -2.073 -5.149 -4.907) 7.408 36.665 ( -2.073 -5.149 4.907) 7.408 36.767 ( -1.732 -2.328 -9.076) 9.529 36.767 ( -1.732 -2.328 9.076) 9.529 37.405 ( -0.456 1.565 -5.191) 5.440 37.405 ( -0.456 1.565 5.191) 5.440 37.641 ( -2.315 1.275 -1.942) 3.280 37.641 ( -2.315 1.275 1.942) 3.280 38.134 ( -1.977 4.313 -5.614) 7.350 38.134 ( -1.977 4.313 5.614) 7.350 38.712 ( -7.966 1.749 -0.530) 8.173 38.712 ( -7.966 1.749 0.530) 8.173 39.397 ( 16.539 6.274 -10.424) 20.532 39.397 ( 16.539 6.274 10.424) 20.532 40.193 ( -2.597 -0.643 -9.032) 9.420 40.193 ( -2.597 -0.643 9.032) 9.420 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.511 -0.457 -4.328) 4.382 1.017 ( 0.511 -0.457 4.328) 4.382 1.051 ( -0.223 3.753 -2.033) 4.275 1.051 ( -0.223 3.753 2.033) 4.275 1.267 ( 9.660 0.550 -9.091) 13.277 1.267 ( 9.660 0.550 9.091) 13.277 1.464 ( 6.059 2.819 -6.693) 9.458 1.464 ( 6.059 2.819 6.693) 9.458 1.652 ( -4.184 -2.079 -2.937) 5.518 1.652 ( -4.184 -2.079 2.937) 5.518 1.723 ( -2.990 0.071 -2.628) 3.981 1.723 ( -2.990 0.071 2.628) 3.981 1.784 ( 1.905 -0.623 -2.011) 2.839 1.784 ( 1.905 -0.623 2.011) 2.839 1.841 ( 0.062 2.787 -2.203) 3.553 1.841 ( 0.062 2.787 2.203) 3.553 1.995 ( -1.397 0.020 -3.964) 4.203 1.995 ( -1.397 0.020 3.964) 4.203 2.163 ( -1.202 4.181 -4.814) 6.489 2.163 ( -1.202 4.181 4.814) 6.489 2.233 ( -4.037 -1.398 -2.273) 4.839 2.233 ( -4.037 -1.398 2.273) 4.839 2.343 ( 0.042 3.373 -2.882) 4.437 2.343 ( 0.042 3.373 2.882) 4.437 2.485 ( 0.470 1.732 -2.088) 2.753 2.485 ( 0.470 1.732 2.088) 2.753 2.587 ( -1.261 1.949 -2.999) 3.792 2.587 ( -1.261 1.949 2.999) 3.792 2.693 ( 3.116 2.429 -5.333) 6.637 2.693 ( 3.116 2.429 5.333) 6.637 2.797 ( -0.494 2.389 -1.989) 3.148 2.797 ( -0.494 2.389 1.989) 3.148 2.883 ( 0.567 -4.321 -2.877) 5.222 2.883 ( 0.567 -4.321 2.877) 5.222 2.995 ( 0.183 -2.620 -2.462) 3.600 2.995 ( 0.183 -2.620 2.462) 3.600 3.144 ( 0.879 -3.240 -0.691) 3.428 3.144 ( 0.879 -3.240 0.691) 3.428 3.214 ( -1.146 -0.484 -3.177) 3.411 3.214 ( -1.146 -0.484 3.177) 3.411 3.259 ( 2.042 -0.977 -1.587) 2.764 3.259 ( 2.042 -0.977 1.587) 2.764 3.328 ( -1.330 -0.467 -1.965) 2.418 3.328 ( -1.330 -0.467 1.965) 2.418 3.519 ( 1.724 -0.745 -1.873) 2.652 3.519 ( 1.724 -0.745 1.873) 2.652 3.684 ( -0.275 2.953 -3.180) 4.348 3.684 ( -0.275 2.953 3.180) 4.348 3.792 ( -2.387 -1.650 -8.318) 8.810 3.792 ( -2.387 -1.650 8.318) 8.810 3.955 ( -1.206 3.262 -5.921) 6.866 3.955 ( -1.206 3.262 5.921) 6.866 4.186 ( 3.994 -0.773 -1.456) 4.321 4.186 ( 3.994 -0.773 1.456) 4.321 4.363 ( -0.508 0.698 -2.379) 2.531 4.363 ( -0.508 0.698 2.379) 2.531 4.462 ( -1.773 3.353 -2.826) 4.730 4.462 ( -1.773 3.353 2.826) 4.730 4.568 ( -0.810 1.501 -4.339) 4.662 4.568 ( -0.810 1.501 4.339) 4.662 4.748 ( 4.077 -0.953 -1.155) 4.343 4.748 ( 4.077 -0.953 1.155) 4.343 4.863 ( 1.001 -0.882 -2.258) 2.623 4.863 ( 1.001 -0.882 2.258) 2.623 4.940 ( 0.740 -2.259 -3.035) 3.855 4.940 ( 0.740 -2.259 3.035) 3.855 5.166 ( -3.996 2.870 -1.634) 5.184 5.166 ( -3.996 2.870 1.634) 5.184 5.466 ( 0.303 -2.614 -1.928) 3.262 5.466 ( 0.303 -2.614 1.928) 3.262 5.520 ( -0.062 -1.123 -1.404) 1.799 5.520 ( -0.062 -1.123 1.404) 1.799 5.760 ( -1.528 -0.448 -4.620) 4.886 5.760 ( -1.528 -0.448 4.620) 4.886 5.842 ( -1.497 0.944 -3.522) 3.941 5.842 ( -1.497 0.944 3.522) 3.941 5.970 ( -1.521 -4.124 -3.195) 5.434 5.970 ( -1.521 -4.124 3.195) 5.434 6.148 ( 2.377 0.090 -2.360) 3.351 6.148 ( 2.377 0.090 2.360) 3.351 6.329 ( 0.530 -9.080 -4.991) 10.375 6.329 ( 0.530 -9.080 4.991) 10.375 6.440 ( -0.832 -1.753 -1.459) 2.428 6.440 ( -0.832 -1.753 1.459) 2.428 6.537 ( 1.110 -1.727 -3.379) 3.954 6.537 ( 1.110 -1.727 3.379) 3.954 6.670 ( -2.190 -0.805 -4.603) 5.161 6.670 ( -2.190 -0.805 4.603) 5.161 6.762 ( -0.976 -0.146 -3.946) 4.068 6.762 ( -0.976 -0.146 3.946) 4.068 6.886 ( -2.621 -2.443 -2.180) 4.194 6.886 ( -2.621 -2.443 2.180) 4.194 7.149 ( 4.390 0.178 -4.175) 6.061 7.149 ( 4.390 0.178 4.175) 6.061 7.231 ( 0.960 2.604 -2.215) 3.551 7.231 ( 0.960 2.604 2.215) 3.551 7.361 ( 2.167 -1.286 -4.887) 5.498 7.361 ( 2.167 -1.286 4.887) 5.498 7.474 ( -2.316 0.318 -5.056) 5.570 7.474 ( -2.316 0.318 5.056) 5.570 7.652 ( -0.715 -2.187 -1.847) 2.950 7.652 ( -0.715 -2.187 1.847) 2.950 7.748 ( -1.918 -1.238 -4.341) 4.905 7.748 ( -1.918 -1.238 4.341) 4.905 7.971 ( 4.377 2.053 -4.325) 6.486 7.971 ( 4.377 2.053 4.325) 6.486 8.177 ( 1.543 3.865 -3.986) 5.762 8.177 ( 1.543 3.865 3.986) 5.762 8.490 ( 1.954 -1.681 -1.171) 2.832 8.490 ( 1.954 -1.681 1.171) 2.832 8.570 ( -1.699 1.015 -0.995) 2.215 8.570 ( -1.699 1.015 0.995) 2.215 8.847 ( 0.615 4.803 -5.700) 7.479 8.847 ( 0.615 4.803 5.700) 7.479 9.048 ( -2.298 9.343 -7.877) 12.435 9.048 ( -2.298 9.343 7.877) 12.435 9.420 ( 4.156 -0.427 -4.104) 5.856 9.420 ( 4.156 -0.427 4.104) 5.856 9.658 ( -0.235 1.032 -2.188) 2.430 9.658 ( -0.235 1.032 2.188) 2.430 10.058 ( 0.495 0.734 -1.154) 1.454 10.058 ( 0.495 0.734 1.154) 1.454 10.134 ( -1.596 2.897 -2.598) 4.206 10.134 ( -1.596 2.897 2.598) 4.206 10.571 ( 3.320 -6.049 -1.403) 7.042 10.571 ( 3.320 -6.049 1.403) 7.042 10.801 ( -7.171 -6.470 -2.408) 9.954 10.801 ( -7.171 -6.470 2.408) 9.954 11.567 ( 5.319 0.961 -4.273) 6.890 11.567 ( 5.319 0.961 4.273) 6.890 11.724 ( -3.302 3.041 -4.591) 6.421 11.724 ( -3.302 3.041 4.591) 6.421 16.335 ( 2.581 -3.718 -0.446) 4.548 16.335 ( 2.581 -3.718 0.446) 4.548 16.456 ( -2.887 -2.594 -0.497) 3.913 16.456 ( -2.887 -2.594 0.497) 3.913 16.572 ( 0.506 2.439 -0.766) 2.606 16.572 ( 0.506 2.439 0.766) 2.606 16.630 ( -1.611 2.811 -0.592) 3.294 16.630 ( -1.611 2.811 0.592) 3.294 17.155 ( 0.573 0.286 -1.157) 1.322 17.155 ( 0.573 0.286 1.157) 1.322 17.176 ( -0.491 -0.163 -0.420) 0.667 17.176 ( -0.491 -0.163 0.420) 0.667 17.542 ( 2.338 0.114 -0.729) 2.452 17.542 ( 2.338 0.114 0.729) 2.452 17.620 ( -0.804 0.049 -0.884) 1.196 17.620 ( -0.804 0.049 0.884) 1.196 17.797 ( 1.462 -1.512 -0.601) 2.188 17.797 ( 1.462 -1.512 0.601) 2.188 17.848 ( -0.614 0.271 -0.643) 0.930 17.848 ( -0.614 0.271 0.643) 0.930 18.702 ( 1.062 0.757 -0.570) 1.423 18.702 ( 1.062 0.757 0.570) 1.423 18.759 ( -1.327 -0.048 -1.088) 1.717 18.759 ( -1.327 -0.048 1.088) 1.717 21.720 ( 0.088 -0.383 -0.523) 0.654 21.720 ( 0.088 -0.383 0.523) 0.654 21.726 ( -0.206 -0.116 -0.137) 0.273 21.726 ( -0.206 -0.116 0.137) 0.273 21.885 ( 1.407 -0.168 -1.089) 1.787 21.885 ( 1.407 -0.168 1.089) 1.787 21.932 ( -0.265 -0.165 -1.478) 1.510 21.932 ( -0.265 -0.165 1.478) 1.510 22.038 ( 0.388 -0.823 -0.471) 1.024 22.038 ( 0.388 -0.823 0.471) 1.024 22.068 ( -1.175 -0.442 -1.280) 1.793 22.068 ( -1.175 -0.442 1.280) 1.793 26.878 ( 0.636 -3.810 -1.456) 4.128 26.878 ( 0.636 -3.810 1.456) 4.128 26.955 ( -2.645 -3.015 -1.039) 4.143 26.955 ( -2.645 -3.015 1.039) 4.143 27.164 ( 3.144 4.057 -0.703) 5.181 27.164 ( 3.144 4.057 0.703) 5.181 27.259 ( -1.224 1.716 -0.764) 2.241 27.259 ( -1.224 1.716 0.764) 2.241 28.666 ( 0.828 0.155 -0.714) 1.104 28.666 ( 0.828 0.155 0.714) 1.104 28.712 ( -0.783 0.476 -0.633) 1.114 28.712 ( -0.783 0.476 0.633) 1.114 33.813 ( 5.233 2.461 -0.516) 5.806 33.813 ( 5.233 2.461 0.516) 5.806 34.063 ( -5.306 8.097 -1.362) 9.776 34.063 ( -5.306 8.097 1.362) 9.776 34.989 ( 5.085 -1.698 -9.140) 10.596 34.989 ( 5.085 -1.698 9.140) 10.596 35.154 ( -3.186 -2.570 -10.413) 11.189 35.154 ( -3.186 -2.570 10.413) 11.189 36.624 ( -1.754 -4.058 -9.547) 10.521 36.624 ( -1.754 -4.058 9.547) 10.521 36.727 ( -2.056 -1.183 -11.724) 11.962 36.727 ( -2.056 -1.183 11.724) 11.962 37.396 ( -0.470 1.275 -8.311) 8.421 37.396 ( -0.470 1.275 8.311) 8.421 37.579 ( -3.103 5.613 -6.483) 9.120 37.579 ( -3.103 5.613 6.483) 9.120 38.181 ( 6.300 3.658 -4.301) 8.460 38.181 ( 6.300 3.658 4.301) 8.460 38.537 ( -9.960 2.544 -2.962) 10.699 38.537 ( -9.960 2.544 2.962) 10.699 39.702 ( 14.267 -1.639 -7.235) 16.080 39.702 ( 14.267 -1.639 7.235) 16.080 40.115 ( -5.642 -1.894 -7.124) 9.283 40.115 ( -5.642 -1.894 7.124) 9.283 ======================= Grid point 90 (32/36) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 -0.078 -2.361) 2.362 1.028 ( 0.000 -0.078 2.361) 2.362 1.041 ( -0.000 3.359 -2.701) 4.310 1.041 ( 0.000 3.359 2.701) 4.310 1.435 ( 0.000 -2.521 -7.865) 8.259 1.435 ( 0.000 -2.521 7.865) 8.259 1.509 ( 0.000 -1.402 -4.032) 4.269 1.509 ( 0.000 -1.402 4.032) 4.269 1.601 ( 0.000 1.314 -5.970) 6.113 1.601 ( 0.000 1.314 5.970) 6.113 1.653 ( -0.000 2.621 -3.239) 4.167 1.653 ( 0.000 2.621 3.239) 4.167 1.821 ( 0.000 -1.990 -1.926) 2.769 1.821 ( 0.000 -1.990 1.926) 2.769 1.829 ( -0.000 1.378 -2.382) 2.752 1.829 ( 0.000 1.378 2.382) 2.752 1.980 ( 0.000 0.372 -3.952) 3.970 1.980 ( 0.000 0.372 3.952) 3.970 2.093 ( 0.000 0.279 -3.700) 3.710 2.093 ( 0.000 0.279 3.700) 3.710 2.241 ( 0.000 5.244 -2.794) 5.942 2.241 ( 0.000 5.244 2.794) 5.942 2.332 ( 0.000 2.333 -2.385) 3.336 2.332 ( 0.000 2.333 2.385) 3.336 2.520 ( 0.000 2.307 -1.558) 2.784 2.520 ( 0.000 2.307 1.558) 2.784 2.541 ( 0.000 2.060 -3.639) 4.181 2.541 ( -0.000 2.060 3.639) 4.181 2.755 ( 0.000 1.385 -2.388) 2.760 2.755 ( 0.000 1.385 2.388) 2.760 2.778 ( 0.000 1.640 -5.314) 5.561 2.778 ( -0.000 1.640 5.314) 5.561 2.890 ( 0.000 -5.658 -4.231) 7.064 2.890 ( 0.000 -5.658 4.231) 7.064 3.009 ( 0.000 -1.748 -5.840) 6.095 3.009 ( 0.000 -1.748 5.840) 6.095 3.148 ( 0.000 -5.390 -3.237) 6.287 3.148 ( -0.000 -5.390 3.237) 6.287 3.197 ( 0.000 -0.021 -4.481) 4.481 3.197 ( 0.000 -0.021 4.481) 4.481 3.284 ( 0.000 -1.776 -0.964) 2.020 3.284 ( 0.000 -1.776 0.964) 2.020 3.300 ( 0.000 -1.286 -4.016) 4.217 3.300 ( -0.000 -1.286 4.016) 4.217 3.559 ( 0.000 -1.804 -2.047) 2.729 3.559 ( 0.000 -1.804 2.047) 2.729 3.670 ( -0.000 2.021 -2.419) 3.152 3.670 ( 0.000 2.021 2.419) 3.152 3.765 ( 0.000 -0.451 -9.444) 9.454 3.765 ( 0.000 -0.451 9.444) 9.454 3.942 ( 0.000 6.285 -6.143) 8.789 3.942 ( 0.000 6.285 6.143) 8.789 4.255 ( 0.000 0.669 -2.742) 2.823 4.255 ( 0.000 0.669 2.742) 2.823 4.328 ( 0.000 2.203 -1.847) 2.875 4.328 ( 0.000 2.203 1.847) 2.875 4.459 ( 0.000 1.697 -4.615) 4.917 4.459 ( 0.000 1.697 4.615) 4.917 4.545 ( -0.000 4.429 -5.225) 6.850 4.545 ( 0.000 4.429 5.225) 6.850 4.794 ( 0.000 -3.667 -2.692) 4.549 4.794 ( 0.000 -3.667 2.692) 4.549 4.865 ( 0.000 -4.478 -4.100) 6.072 4.865 ( 0.000 -4.478 4.100) 6.072 5.025 ( 0.000 5.623 -0.521) 5.647 5.025 ( 0.000 5.623 0.521) 5.647 5.061 ( -0.000 0.995 -2.779) 2.952 5.061 ( 0.000 0.995 2.779) 2.952 5.465 ( 0.000 -2.014 -4.483) 4.914 5.465 ( 0.000 -2.014 4.483) 4.914 5.489 ( 0.000 -1.371 -3.027) 3.323 5.489 ( 0.000 -1.371 3.027) 3.323 5.791 ( 0.000 -1.420 -3.558) 3.831 5.791 ( 0.000 -1.420 3.558) 3.831 5.806 ( -0.000 -0.031 -6.650) 6.650 5.806 ( 0.000 -0.031 6.650) 6.650 5.959 ( 0.000 -1.948 -2.805) 3.415 5.959 ( 0.000 -1.948 2.805) 3.415 6.170 ( 0.000 2.318 -4.168) 4.769 6.170 ( 0.000 2.318 4.168) 4.769 6.377 ( -0.000 -7.467 -4.184) 8.560 6.377 ( -0.000 -7.467 4.184) 8.560 6.384 ( 0.000 -5.619 -7.549) 9.411 6.384 ( 0.000 -5.619 7.549) 9.411 6.568 ( -0.000 -1.386 -2.786) 3.112 6.568 ( -0.000 -1.386 2.786) 3.112 6.614 ( 0.000 2.295 -3.587) 4.258 6.614 ( 0.000 2.295 3.587) 4.258 6.785 ( 0.000 -4.136 -5.393) 6.797 6.785 ( 0.000 -4.136 5.393) 6.797 6.846 ( -0.000 -5.872 -4.211) 7.226 6.846 ( 0.000 -5.872 4.211) 7.226 7.213 ( 0.000 -1.241 -4.159) 4.341 7.213 ( 0.000 -1.241 4.159) 4.341 7.215 ( 0.000 2.091 -2.255) 3.076 7.215 ( -0.000 2.091 2.255) 3.076 7.406 ( -0.000 0.709 -5.933) 5.975 7.406 ( -0.000 0.709 5.933) 5.975 7.424 ( 0.000 -1.491 -7.075) 7.231 7.424 ( -0.000 -1.491 7.075) 7.231 7.650 ( 0.000 0.324 -2.196) 2.219 7.650 ( 0.000 0.324 2.196) 2.219 7.727 ( 0.000 -2.377 -4.100) 4.739 7.727 ( 0.000 -2.377 4.100) 4.739 8.018 ( 0.000 3.023 -5.495) 6.272 8.018 ( 0.000 3.023 5.495) 6.272 8.189 ( 0.000 4.309 -5.291) 6.824 8.189 ( 0.000 4.309 5.291) 6.824 8.523 ( 0.000 0.505 -1.472) 1.556 8.523 ( -0.000 0.505 1.472) 1.556 8.539 ( 0.000 -0.549 -1.053) 1.187 8.539 ( -0.000 -0.549 1.053) 1.187 8.857 ( 0.000 4.125 -5.600) 6.955 8.857 ( 0.000 4.125 5.600) 6.955 9.019 ( 0.000 9.789 -8.553) 12.999 9.019 ( 0.000 9.789 8.553) 12.999 9.470 ( 0.000 -3.372 -5.458) 6.415 9.470 ( 0.000 -3.372 5.458) 6.415 9.651 ( 0.000 3.314 -1.049) 3.476 9.651 ( 0.000 3.314 1.049) 3.476 10.084 ( -0.000 2.672 -1.710) 3.173 10.084 ( 0.000 2.672 1.710) 3.173 10.090 ( 0.000 2.419 -2.676) 3.607 10.090 ( 0.000 2.419 2.676) 3.607 10.665 ( -0.000 -7.092 -3.934) 8.110 10.665 ( 0.000 -7.092 3.934) 8.110 10.673 ( -0.000 -6.691 -3.868) 7.729 10.673 ( 0.000 -6.691 3.868) 7.729 11.648 ( 0.000 1.312 -4.426) 4.616 11.648 ( 0.000 1.312 4.426) 4.616 11.665 ( -0.000 2.295 -5.189) 5.674 11.665 ( 0.000 2.295 5.189) 5.674 16.390 ( -0.000 -3.606 -0.666) 3.667 16.390 ( 0.000 -3.606 0.666) 3.667 16.395 ( -0.000 -3.425 -0.591) 3.475 16.395 ( 0.000 -3.425 0.591) 3.475 16.587 ( 0.000 2.682 -0.552) 2.738 16.587 ( -0.000 2.682 0.552) 2.738 16.605 ( 0.000 3.127 -0.709) 3.206 16.605 ( 0.000 3.127 0.709) 3.206 17.165 ( 0.000 0.118 -1.033) 1.039 17.165 ( -0.000 0.118 1.033) 1.039 17.167 ( 0.000 0.296 -0.632) 0.698 17.167 ( 0.000 0.296 0.632) 0.698 17.575 ( 0.000 -0.396 -1.331) 1.389 17.575 ( 0.000 -0.396 1.331) 1.389 17.603 ( 0.000 0.736 -0.836) 1.114 17.603 ( -0.000 0.736 0.836) 1.114 17.819 ( 0.000 -0.850 -1.700) 1.901 17.819 ( 0.000 -0.850 1.700) 1.901 17.834 ( -0.000 -0.266 -1.629) 1.650 17.834 ( 0.000 -0.266 1.629) 1.650 18.727 ( 0.000 -0.026 -0.808) 0.808 18.727 ( 0.000 -0.026 0.808) 0.808 18.731 ( 0.000 0.173 -0.765) 0.784 18.731 ( -0.000 0.173 0.765) 0.784 21.722 ( 0.000 -0.200 -0.189) 0.275 21.722 ( -0.000 -0.200 0.189) 0.275 21.723 ( -0.000 -0.178 -0.563) 0.590 21.723 ( 0.000 -0.178 0.563) 0.590 21.905 ( 0.000 -0.552 -1.364) 1.471 21.905 ( 0.000 -0.552 1.364) 1.471 21.923 ( -0.000 0.243 -1.366) 1.387 21.923 ( 0.000 0.243 1.366) 1.387 22.047 ( 0.000 -0.711 -0.970) 1.202 22.047 ( -0.000 -0.711 0.970) 1.202 22.050 ( 0.000 -0.416 -1.125) 1.199 22.050 ( -0.000 -0.416 1.125) 1.199 26.894 ( 0.000 -4.092 -1.497) 4.358 26.894 ( 0.000 -4.092 1.497) 4.358 26.919 ( 0.000 -3.542 -1.356) 3.793 26.919 ( 0.000 -3.542 1.356) 3.793 27.213 ( 0.000 3.281 -0.742) 3.364 27.213 ( -0.000 3.281 0.742) 3.364 27.230 ( 0.000 3.616 -0.692) 3.682 27.230 ( 0.000 3.616 0.692) 3.682 28.677 ( 0.000 -0.155 -0.580) 0.601 28.677 ( 0.000 -0.155 0.580) 0.601 28.702 ( 0.000 0.865 -0.860) 1.219 28.702 ( 0.000 0.865 0.860) 1.219 33.892 ( 0.000 2.838 -1.113) 3.048 33.892 ( 0.000 2.838 1.113) 3.048 33.985 ( 0.000 7.286 -1.227) 7.388 33.985 ( 0.000 7.286 1.227) 7.388 35.070 ( 0.000 -2.291 -9.727) 9.993 35.070 ( 0.000 -2.291 9.727) 9.993 35.091 ( 0.000 -2.267 -11.002) 11.233 35.091 ( -0.000 -2.267 11.002) 11.233 36.607 ( 0.000 -3.476 -11.969) 12.464 36.607 ( 0.000 -3.476 11.969) 12.464 36.704 ( 0.000 -0.742 -13.196) 13.217 36.704 ( 0.000 -0.742 13.196) 13.217 37.390 ( 0.000 1.249 -10.244) 10.320 37.390 ( 0.000 1.249 10.244) 10.320 37.548 ( 0.000 6.744 -8.538) 10.880 37.548 ( 0.000 6.744 8.538) 10.880 38.321 ( 0.000 1.776 -3.018) 3.502 38.321 ( -0.000 1.776 3.018) 3.502 38.365 ( -0.000 3.739 -4.807) 6.089 38.365 ( 0.000 3.739 4.807) 6.089 39.891 ( 0.000 -5.650 -7.786) 9.620 39.891 ( 0.000 -5.650 7.786) 9.620 40.010 ( 0.000 -0.458 -6.513) 6.529 40.010 ( -0.000 -0.458 6.513) 6.529 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.000 -1.250 -3.278) 3.508 0.993 ( 0.000 -1.250 3.278) 3.508 1.191 ( 0.000 3.984 -2.273) 4.587 1.191 ( 0.000 3.984 2.273) 4.587 1.335 ( 0.000 7.355 -6.097) 9.554 1.335 ( 0.000 7.355 6.097) 9.554 1.384 ( 0.000 4.917 -4.233) 6.488 1.384 ( 0.000 4.917 4.233) 6.488 1.664 ( 0.000 -1.270 -3.371) 3.603 1.664 ( 0.000 -1.270 3.371) 3.603 1.723 ( 0.000 -4.094 -3.440) 5.347 1.723 ( 0.000 -4.094 3.440) 5.347 1.767 ( 0.000 1.635 -2.930) 3.355 1.767 ( 0.000 1.635 2.930) 3.355 1.829 ( 0.000 2.600 -1.195) 2.861 1.829 ( 0.000 2.600 1.195) 2.861 2.057 ( 0.000 -1.063 -1.814) 2.102 2.057 ( 0.000 -1.063 1.814) 2.102 2.113 ( 0.000 -1.294 -0.730) 1.486 2.113 ( 0.000 -1.294 0.730) 1.486 2.229 ( 0.000 0.171 -2.246) 2.252 2.229 ( 0.000 0.171 2.246) 2.252 2.407 ( 0.000 -1.985 -0.749) 2.122 2.407 ( 0.000 -1.985 0.749) 2.122 2.519 ( 0.000 1.591 -0.523) 1.674 2.519 ( 0.000 1.591 0.523) 1.674 2.693 ( 0.000 3.885 -2.158) 4.444 2.693 ( 0.000 3.885 2.158) 4.444 2.792 ( 0.000 3.792 -1.084) 3.944 2.792 ( 0.000 3.792 1.084) 3.944 2.826 ( 0.000 1.476 -0.194) 1.489 2.826 ( 0.000 1.476 0.194) 1.489 2.875 ( 0.000 -0.613 -0.490) 0.785 2.875 ( 0.000 -0.613 0.490) 0.785 2.969 ( 0.000 -5.763 -3.533) 6.760 2.969 ( 0.000 -5.763 3.533) 6.760 3.131 ( 0.000 2.086 -0.100) 2.089 3.131 ( 0.000 2.086 0.100) 2.089 3.170 ( 0.000 0.822 -2.155) 2.307 3.170 ( 0.000 0.822 2.155) 2.307 3.280 ( 0.000 6.242 -0.965) 6.316 3.280 ( 0.000 6.242 0.965) 6.316 3.376 ( 0.000 0.424 -0.362) 0.558 3.376 ( 0.000 0.424 0.362) 0.558 3.531 ( 0.000 0.685 -0.698) 0.978 3.531 ( 0.000 0.685 0.698) 0.978 3.699 ( 0.000 -7.945 -4.986) 9.380 3.699 ( 0.000 -7.945 4.986) 9.380 3.802 ( 0.000 2.052 -0.907) 2.243 3.802 ( 0.000 2.052 0.907) 2.243 3.972 ( 0.000 1.699 -1.147) 2.050 3.972 ( 0.000 1.699 1.147) 2.050 4.106 ( 0.000 3.975 -0.982) 4.095 4.106 ( 0.000 3.975 0.982) 4.095 4.315 ( 0.000 0.523 -0.181) 0.553 4.315 ( 0.000 0.523 0.181) 0.553 4.436 ( 0.000 -5.908 -0.023) 5.908 4.436 ( 0.000 -5.908 0.023) 5.908 4.524 ( 0.000 -11.005 -2.852) 11.369 4.524 ( 0.000 -11.005 2.852) 11.369 4.664 ( 0.000 3.123 -2.043) 3.732 4.664 ( 0.000 3.123 2.043) 3.732 4.811 ( 0.000 3.592 -0.700) 3.659 4.811 ( 0.000 3.592 0.700) 3.659 4.924 ( 0.000 -4.687 -0.411) 4.705 4.924 ( 0.000 -4.687 0.411) 4.705 5.195 ( 0.000 2.370 -1.530) 2.821 5.195 ( 0.000 2.370 1.530) 2.821 5.425 ( 0.000 -0.052 -0.075) 0.092 5.425 ( 0.000 -0.052 0.075) 0.092 5.580 ( 0.000 2.298 -1.544) 2.769 5.580 ( 0.000 2.298 1.544) 2.769 5.727 ( 0.000 -2.716 -0.594) 2.780 5.727 ( 0.000 -2.716 0.594) 2.780 5.824 ( 0.000 -6.864 -0.015) 6.864 5.824 ( 0.000 -6.864 0.015) 6.864 5.893 ( 0.000 -3.688 -0.081) 3.689 5.893 ( 0.000 -3.688 0.081) 3.689 6.071 ( 0.000 3.085 -0.367) 3.106 6.071 ( 0.000 3.085 0.367) 3.106 6.227 ( 0.000 -1.064 -0.910) 1.400 6.227 ( 0.000 -1.064 0.910) 1.400 6.415 ( 0.000 -0.651 -0.412) 0.770 6.415 ( 0.000 -0.651 0.412) 0.770 6.579 ( 0.000 0.388 -2.580) 2.608 6.579 ( 0.000 0.388 2.580) 2.608 6.685 ( 0.000 1.278 -1.454) 1.936 6.685 ( 0.000 1.278 1.454) 1.936 6.931 ( 0.000 -1.023 -0.420) 1.106 6.931 ( 0.000 -1.023 0.420) 1.106 7.054 ( 0.000 3.004 -1.558) 3.384 7.054 ( 0.000 3.004 1.558) 3.384 7.097 ( 0.000 2.493 -0.670) 2.582 7.097 ( 0.000 2.493 0.670) 2.582 7.162 ( 0.000 -0.419 -0.571) 0.709 7.162 ( 0.000 -0.419 0.571) 0.709 7.300 ( 0.000 1.642 -0.105) 1.645 7.300 ( 0.000 1.642 0.105) 1.645 7.513 ( 0.000 -1.193 -0.067) 1.195 7.513 ( 0.000 -1.193 0.067) 1.195 7.664 ( 0.000 -0.620 -0.795) 1.008 7.664 ( 0.000 -0.620 0.795) 1.008 7.773 ( 0.000 -0.378 -0.038) 0.380 7.773 ( 0.000 -0.378 0.038) 0.380 7.805 ( 0.000 -1.147 -2.461) 2.715 7.805 ( 0.000 -1.147 2.461) 2.715 8.125 ( 0.000 0.433 -0.876) 0.978 8.125 ( 0.000 0.433 0.876) 0.978 8.393 ( 0.000 -1.128 -0.693) 1.324 8.393 ( 0.000 -1.128 0.693) 1.324 8.582 ( 0.000 -0.916 -1.043) 1.388 8.582 ( 0.000 -0.916 1.043) 1.388 8.915 ( 0.000 1.808 -1.463) 2.326 8.915 ( 0.000 1.808 1.463) 2.326 9.276 ( 0.000 5.865 -2.815) 6.505 9.276 ( 0.000 5.865 2.815) 6.505 9.406 ( 0.000 2.175 -1.524) 2.656 9.406 ( 0.000 2.175 1.524) 2.656 9.644 ( 0.000 0.069 -1.754) 1.756 9.644 ( 0.000 0.069 1.754) 1.756 10.059 ( 0.000 -0.163 -1.517) 1.526 10.059 ( 0.000 -0.163 1.517) 1.526 10.144 ( 0.000 0.815 -1.350) 1.577 10.144 ( 0.000 0.815 1.350) 1.577 10.443 ( 0.000 -3.189 -0.047) 3.189 10.443 ( 0.000 -3.189 0.047) 3.189 10.922 ( 0.000 -3.397 -2.210) 4.053 10.922 ( 0.000 -3.397 2.210) 4.053 11.481 ( 0.000 5.621 -3.248) 6.492 11.481 ( 0.000 5.621 3.248) 6.492 11.814 ( 0.000 -3.325 -2.788) 4.340 11.814 ( 0.000 -3.325 2.788) 4.340 16.222 ( 0.000 -1.737 -0.046) 1.737 16.222 ( 0.000 -1.737 0.046) 1.737 16.502 ( 0.000 0.084 -0.342) 0.352 16.502 ( 0.000 0.084 0.342) 0.352 16.610 ( 0.000 0.441 -0.416) 0.606 16.610 ( 0.000 0.441 0.416) 0.606 16.702 ( 0.000 0.867 -0.313) 0.922 16.702 ( 0.000 0.867 0.313) 0.922 17.150 ( 0.000 0.238 -1.134) 1.159 17.150 ( 0.000 0.238 1.134) 1.159 17.163 ( 0.000 -0.507 -0.361) 0.623 17.163 ( 0.000 -0.507 0.361) 0.623 17.493 ( 0.000 0.317 -0.158) 0.354 17.493 ( 0.000 0.317 0.158) 0.354 17.609 ( 0.000 -0.768 -0.516) 0.925 17.609 ( 0.000 -0.768 0.516) 0.925 17.720 ( 0.000 -1.076 -0.214) 1.097 17.720 ( 0.000 -1.076 0.214) 1.097 17.869 ( 0.000 0.492 -0.010) 0.492 17.869 ( 0.000 0.492 0.010) 0.492 18.736 ( 0.000 1.348 -0.486) 1.433 18.736 ( 0.000 1.348 0.486) 1.433 18.784 ( 0.000 0.305 -1.041) 1.085 18.784 ( 0.000 0.305 1.041) 1.085 21.704 ( 0.000 -0.442 -0.126) 0.460 21.704 ( 0.000 -0.442 0.126) 0.460 21.729 ( 0.000 -0.082 -0.039) 0.090 21.729 ( 0.000 -0.082 0.039) 0.090 21.852 ( 0.000 0.012 -0.150) 0.151 21.852 ( 0.000 0.012 0.150) 0.151 21.917 ( 0.000 -0.228 -0.290) 0.369 21.917 ( 0.000 -0.228 0.290) 0.369 22.017 ( 0.000 -0.264 -0.249) 0.363 22.017 ( 0.000 -0.264 0.249) 0.363 22.089 ( 0.000 -0.342 -0.218) 0.405 22.089 ( 0.000 -0.342 0.218) 0.405 26.833 ( 0.000 -1.176 -0.638) 1.338 26.833 ( 0.000 -1.176 0.638) 1.338 27.016 ( 0.000 -0.508 -0.126) 0.523 27.016 ( 0.000 -0.508 0.126) 0.523 27.141 ( 0.000 2.068 -0.625) 2.160 27.141 ( 0.000 2.068 0.625) 2.160 27.237 ( 0.000 -1.172 -0.904) 1.480 27.237 ( 0.000 -1.172 0.904) 1.480 28.647 ( 0.000 0.062 -0.304) 0.310 28.647 ( 0.000 0.062 0.304) 0.310 28.735 ( 0.000 0.071 -0.198) 0.210 28.735 ( 0.000 0.071 0.198) 0.210 33.717 ( 0.000 0.882 -0.068) 0.885 33.717 ( 0.000 0.882 0.068) 0.885 34.385 ( 0.000 4.533 -2.785) 5.320 34.385 ( 0.000 4.533 2.785) 5.320 34.868 ( 0.000 2.898 -1.657) 3.338 34.868 ( 0.000 2.898 1.657) 3.338 35.141 ( 0.000 -3.896 -6.281) 7.391 35.141 ( 0.000 -3.896 6.281) 7.391 36.602 ( 0.000 -2.132 -2.372) 3.189 36.602 ( 0.000 -2.132 2.372) 3.189 36.724 ( 0.000 -1.886 -4.396) 4.784 36.724 ( 0.000 -1.886 4.396) 4.784 37.432 ( 0.000 0.279 -1.848) 1.869 37.432 ( 0.000 0.279 1.848) 1.869 37.645 ( 0.000 -0.053 -2.715) 2.715 37.645 ( 0.000 -0.053 2.715) 2.715 38.283 ( 0.000 5.162 -2.625) 5.791 38.283 ( 0.000 5.162 2.625) 5.791 38.711 ( 0.000 -4.900 -1.689) 5.183 38.711 ( 0.000 -4.900 1.689) 5.183 39.457 ( 0.000 6.657 -7.733) 10.204 39.457 ( 0.000 6.657 7.733) 10.204 40.223 ( 0.000 0.166 -3.734) 3.738 40.223 ( 0.000 0.166 3.734) 3.738 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.010 -0.948 -2.989) 3.136 0.993 ( 0.010 -0.948 2.989) 3.136 1.152 ( -3.157 3.404 -3.233) 5.657 1.152 ( -3.157 3.404 3.233) 5.657 1.323 ( 0.528 8.566 -5.795) 10.355 1.323 ( 0.528 8.566 5.795) 10.355 1.436 ( 3.756 2.175 -4.953) 6.586 1.436 ( 3.756 2.175 4.953) 6.586 1.624 ( -3.059 -3.998 -3.575) 6.174 1.624 ( -3.059 -3.998 3.575) 6.174 1.725 ( 1.938 -0.989 -1.682) 2.750 1.725 ( 1.938 -0.989 1.682) 2.750 1.776 ( -0.850 0.940 -2.554) 2.852 1.776 ( -0.850 0.940 2.554) 2.852 1.886 ( 3.250 3.078 -1.628) 4.763 1.886 ( 3.250 3.078 1.628) 4.763 1.996 ( -3.847 -2.664 -2.065) 5.114 1.996 ( -3.847 -2.664 2.065) 5.114 2.155 ( 3.271 0.237 -2.809) 4.318 2.155 ( 3.271 0.237 2.809) 4.318 2.273 ( 1.946 -0.705 -1.452) 2.528 2.273 ( 1.946 -0.705 1.452) 2.528 2.388 ( -0.270 -1.496 -1.823) 2.374 2.388 ( -0.270 -1.496 1.823) 2.374 2.515 ( -0.655 3.257 -3.432) 4.777 2.515 ( -0.655 3.257 3.432) 4.777 2.677 ( -3.300 0.756 -2.004) 3.935 2.677 ( -3.300 0.756 2.004) 3.935 2.766 ( -1.384 1.038 -2.207) 2.804 2.766 ( -1.384 1.038 2.207) 2.804 2.798 ( -1.525 1.477 -0.546) 2.192 2.798 ( -1.525 1.477 0.546) 2.192 2.881 ( 1.504 2.642 -1.727) 3.496 2.881 ( 1.504 2.642 1.727) 3.496 2.983 ( -0.512 -3.092 -3.379) 4.609 2.983 ( -0.512 -3.092 3.379) 4.609 3.089 ( -1.976 0.575 -1.175) 2.370 3.089 ( -1.976 0.575 1.175) 2.370 3.193 ( 0.830 0.342 -1.274) 1.559 3.193 ( 0.830 0.342 1.274) 1.559 3.281 ( -0.653 4.678 -1.884) 5.085 3.281 ( -0.653 4.678 1.884) 5.085 3.367 ( -0.671 0.896 -2.285) 2.544 3.367 ( -0.671 0.896 2.285) 2.544 3.502 ( -2.441 -1.876 -1.741) 3.537 3.502 ( -2.441 -1.876 1.741) 3.537 3.693 ( -0.285 -5.109 -5.751) 7.698 3.693 ( -0.285 -5.109 5.751) 7.698 3.795 ( -0.285 1.206 -2.519) 2.808 3.795 ( -0.285 1.206 2.519) 2.808 3.991 ( 1.226 1.097 -2.837) 3.279 3.991 ( 1.226 1.097 2.837) 3.279 4.139 ( 3.658 4.825 -1.514) 6.242 4.139 ( 3.658 4.825 1.514) 6.242 4.344 ( 2.251 0.618 -0.651) 2.423 4.344 ( 2.251 0.618 0.651) 2.423 4.450 ( 2.168 -4.077 -1.615) 4.892 4.450 ( 2.168 -4.077 1.615) 4.892 4.537 ( 0.392 -7.026 -3.473) 7.847 4.537 ( 0.392 -7.026 3.473) 7.847 4.688 ( 1.982 0.910 -1.568) 2.687 4.688 ( 1.982 0.910 1.568) 2.687 4.828 ( 1.784 4.179 -2.314) 5.099 4.828 ( 1.784 4.179 2.314) 5.099 4.941 ( 0.930 -4.317 -1.683) 4.726 4.941 ( 0.930 -4.317 1.683) 4.726 5.166 ( -0.913 0.402 -1.876) 2.125 5.166 ( -0.913 0.402 1.876) 2.125 5.428 ( -0.452 -0.251 -1.513) 1.598 5.428 ( -0.452 -0.251 1.513) 1.598 5.566 ( -0.671 2.999 -2.169) 3.761 5.566 ( -0.671 2.999 2.169) 3.761 5.733 ( -1.964 -4.074 -0.580) 4.560 5.733 ( -1.964 -4.074 0.580) 4.560 5.841 ( 3.084 -5.325 -1.328) 6.295 5.841 ( 3.084 -5.325 1.328) 6.295 5.916 ( 1.733 -1.044 -1.886) 2.766 5.916 ( 1.733 -1.044 1.886) 2.766 6.031 ( -3.340 -0.792 -2.300) 4.132 6.031 ( -3.340 -0.792 2.300) 4.132 6.237 ( 1.148 0.302 -1.337) 1.788 6.237 ( 1.148 0.302 1.337) 1.788 6.411 ( 0.324 -0.325 -2.452) 2.495 6.411 ( 0.324 -0.325 2.452) 2.495 6.547 ( -3.629 -1.591 -1.535) 4.249 6.547 ( -3.629 -1.591 1.535) 4.249 6.676 ( -1.288 1.818 -3.077) 3.799 6.676 ( -1.288 1.818 3.077) 3.799 6.854 ( -5.719 -2.148 -1.542) 6.301 6.854 ( -5.719 -2.148 1.542) 6.301 6.998 ( -4.130 2.793 -1.214) 5.131 6.998 ( -4.130 2.793 1.214) 5.131 7.115 ( 0.577 2.498 -2.754) 3.763 7.115 ( 0.577 2.498 2.754) 3.763 7.224 ( 4.063 -0.702 -1.625) 4.432 7.224 ( 4.063 -0.702 1.625) 4.432 7.300 ( 0.351 0.623 -1.416) 1.586 7.300 ( 0.351 0.623 1.416) 1.586 7.502 ( -1.198 -0.704 -1.310) 1.909 7.502 ( -1.198 -0.704 1.310) 1.909 7.634 ( -1.348 -0.847 -2.947) 3.349 7.634 ( -1.348 -0.847 2.947) 3.349 7.760 ( -1.181 -1.329 -2.877) 3.382 7.760 ( -1.181 -1.329 2.877) 3.382 7.900 ( 7.221 1.054 -1.712) 7.496 7.900 ( 7.221 1.054 1.712) 7.496 8.168 ( 3.928 1.050 -1.506) 4.336 8.168 ( 3.928 1.050 1.506) 4.336 8.408 ( 1.741 -1.293 -0.956) 2.370 8.408 ( 1.741 -1.293 0.956) 2.370 8.590 ( 0.414 -0.497 -0.877) 1.089 8.590 ( 0.414 -0.497 0.877) 1.089 8.912 ( 0.054 1.639 -2.958) 3.382 8.912 ( 0.054 1.639 2.958) 3.382 9.270 ( -0.996 6.235 -4.363) 7.675 9.270 ( -0.996 6.235 4.363) 7.675 9.409 ( 0.062 1.573 -2.912) 3.310 9.409 ( 0.062 1.573 2.912) 3.310 9.642 ( 0.359 -0.580 -1.049) 1.252 9.642 ( 0.359 -0.580 1.049) 1.252 10.061 ( 0.441 0.200 -1.822) 1.885 10.061 ( 0.441 0.200 1.822) 1.885 10.161 ( 1.536 0.807 -1.483) 2.282 10.161 ( 1.536 0.807 1.483) 2.282 10.448 ( 0.483 -2.861 -0.798) 3.009 10.448 ( 0.483 -2.861 0.798) 3.009 10.832 ( -7.852 -3.399 -2.182) 8.830 10.832 ( -7.852 -3.399 2.182) 8.830 11.540 ( 4.806 4.966 -3.125) 7.584 11.540 ( 4.806 4.966 3.125) 7.584 11.782 ( -2.896 -3.020 -2.164) 4.710 11.782 ( -2.896 -3.020 2.164) 4.710 16.236 ( 1.446 -1.679 -0.105) 2.218 16.236 ( 1.446 -1.679 0.105) 2.218 16.480 ( -2.451 -0.397 -0.445) 2.523 16.480 ( -2.451 -0.397 0.445) 2.523 16.604 ( -0.166 0.749 -0.461) 0.895 16.604 ( -0.166 0.749 0.461) 0.895 16.693 ( -0.920 0.911 -0.437) 1.367 16.693 ( -0.920 0.911 0.437) 1.367 17.153 ( 0.305 0.273 -1.636) 1.687 17.153 ( 0.305 0.273 1.636) 1.687 17.168 ( 0.360 -0.438 -0.798) 0.979 17.168 ( 0.360 -0.438 0.798) 0.979 17.509 ( 1.582 0.318 -0.550) 1.704 17.509 ( 1.582 0.318 0.550) 1.704 17.617 ( 0.616 -0.452 -0.600) 0.972 17.617 ( 0.616 -0.452 0.600) 0.972 17.734 ( 1.371 -1.075 -0.124) 1.747 17.734 ( 1.371 -1.075 0.124) 1.747 17.866 ( -0.374 0.396 -0.191) 0.577 17.866 ( -0.374 0.396 0.191) 0.577 18.725 ( -0.782 1.067 -0.449) 1.397 18.725 ( -0.782 1.067 0.449) 1.397 18.780 ( -0.626 0.188 -1.175) 1.345 18.780 ( -0.626 0.188 1.175) 1.345 21.707 ( 0.263 -0.367 -0.411) 0.611 21.707 ( 0.263 -0.367 0.411) 0.611 21.728 ( -0.140 -0.078 -0.070) 0.174 21.728 ( -0.140 -0.078 0.070) 0.174 21.861 ( 0.863 -0.010 -0.257) 0.900 21.861 ( 0.863 -0.010 0.257) 0.900 21.922 ( 0.465 -0.230 -0.485) 0.710 21.922 ( 0.465 -0.230 0.485) 0.710 22.019 ( 0.186 -0.278 -0.278) 0.435 22.019 ( 0.186 -0.278 0.278) 0.435 22.080 ( -0.913 -0.316 -0.596) 1.135 22.080 ( -0.913 -0.316 0.596) 1.135 26.826 ( -0.568 -1.231 -0.766) 1.557 26.826 ( -0.568 -1.231 0.766) 1.557 26.969 ( -3.791 -1.168 -0.592) 4.011 26.969 ( -3.791 -1.168 0.592) 4.011 27.180 ( 3.121 2.559 -0.695) 4.095 27.180 ( 3.121 2.559 0.695) 4.095 27.255 ( 1.611 -0.855 -0.830) 2.004 27.255 ( 1.611 -0.855 0.830) 2.004 28.655 ( 0.663 0.074 -0.328) 0.743 28.655 ( 0.663 0.074 0.328) 0.743 28.731 ( -0.440 0.133 -0.276) 0.536 28.731 ( -0.440 0.133 0.276) 0.536 33.759 ( 4.213 1.118 -0.180) 4.363 33.759 ( 4.213 1.118 0.180) 4.363 34.331 ( -5.129 4.684 -2.151) 7.271 34.331 ( -5.129 4.684 2.151) 7.271 34.903 ( 3.105 1.881 -3.487) 5.034 34.903 ( 3.105 1.881 3.487) 5.034 35.126 ( -1.468 -3.622 -6.232) 7.356 35.126 ( -1.468 -3.622 6.232) 7.356 36.588 ( -1.274 -1.916 -5.106) 5.600 36.588 ( -1.274 -1.916 5.106) 5.600 36.716 ( -0.859 -1.653 -7.609) 7.833 36.716 ( -0.859 -1.653 7.609) 7.833 37.432 ( -0.069 0.665 -3.007) 3.080 37.432 ( -0.069 0.665 3.007) 3.080 37.651 ( 0.480 0.123 -2.345) 2.397 37.651 ( 0.480 0.123 2.345) 2.397 38.271 ( -0.521 6.233 -2.541) 6.751 38.271 ( -0.521 6.233 2.541) 6.751 38.669 ( -4.372 -3.862 -1.200) 5.955 38.669 ( -4.372 -3.862 1.200) 5.955 39.523 ( 6.541 3.954 -6.631) 10.118 39.523 ( 6.541 3.954 6.631) 10.118 40.178 ( -4.368 -0.578 -4.185) 6.076 40.178 ( -4.368 -0.578 4.185) 6.076 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.666 -0.709 -1.911) 2.144 0.998 ( 0.666 -0.709 1.911) 2.144 1.106 ( -1.335 1.432 -0.836) 2.129 1.106 ( -1.335 1.432 0.836) 2.129 1.371 ( 4.446 6.470 -5.995) 9.877 1.371 ( 4.446 6.470 5.995) 9.877 1.501 ( 2.319 0.756 -2.307) 3.358 1.501 ( 2.319 0.756 2.307) 3.358 1.594 ( -0.151 -3.286 -1.900) 3.799 1.594 ( -0.151 -3.286 1.900) 3.799 1.723 ( -1.412 0.568 -1.160) 1.914 1.723 ( -1.412 0.568 1.160) 1.914 1.772 ( -0.281 -0.842 -4.461) 4.548 1.772 ( -0.281 -0.842 4.461) 4.548 1.876 ( -3.243 0.442 -2.062) 3.869 1.876 ( -3.243 0.442 2.062) 3.869 1.968 ( 0.847 -1.172 -3.425) 3.718 1.968 ( 0.847 -1.172 3.425) 3.718 2.186 ( -6.107 -0.831 -1.985) 6.475 2.186 ( -6.107 -0.831 1.985) 6.475 2.269 ( 4.813 3.661 -1.402) 6.207 2.269 ( 4.813 3.661 1.402) 6.207 2.428 ( 1.652 -2.141 -1.080) 2.912 2.428 ( 1.652 -2.141 1.080) 2.912 2.491 ( -0.669 4.285 -3.705) 5.704 2.491 ( -0.669 4.285 3.705) 5.704 2.626 ( -0.929 0.346 -2.378) 2.577 2.626 ( -0.929 0.346 2.379) 2.577 2.740 ( -2.124 -2.121 -2.331) 3.801 2.740 ( -2.124 -2.121 2.331) 3.801 2.780 ( 0.298 1.250 -1.056) 1.663 2.780 ( 0.298 1.250 1.056) 1.663 2.907 ( -3.893 1.223 -1.530) 4.358 2.907 ( -3.893 1.223 1.530) 4.358 2.944 ( 2.054 1.308 -4.343) 4.979 2.944 ( 2.054 1.308 4.343) 4.979 3.082 ( 0.591 -1.448 -1.423) 2.114 3.082 ( 0.591 -1.448 1.423) 2.114 3.200 ( 0.133 -0.419 -2.084) 2.130 3.200 ( 0.133 -0.419 2.084) 2.130 3.253 ( -1.658 -0.554 -2.001) 2.657 3.253 ( -1.658 -0.554 2.001) 2.657 3.325 ( -3.954 0.159 -2.476) 4.668 3.325 ( -3.954 0.159 2.476) 4.668 3.498 ( 2.914 -0.269 -3.136) 4.289 3.498 ( 2.914 -0.269 3.137) 4.289 3.696 ( 0.162 -1.779 -3.676) 4.087 3.696 ( 0.162 -1.779 3.676) 4.087 3.781 ( -1.483 0.362 -4.699) 4.941 3.781 ( -1.483 0.362 4.699) 4.941 4.023 ( 2.282 2.512 -3.252) 4.701 4.023 ( 2.282 2.512 3.252) 4.701 4.233 ( 5.515 3.799 -1.372) 6.836 4.233 ( 5.515 3.799 1.372) 6.836 4.371 ( 0.511 -0.065 -2.003) 2.068 4.371 ( 0.511 -0.065 2.003) 2.068 4.483 ( -1.283 -1.838 -2.469) 3.335 4.483 ( -1.283 -1.838 2.469) 3.335 4.552 ( 3.177 -0.989 -0.898) 3.446 4.552 ( 3.177 -0.989 0.898) 3.446 4.714 ( 0.354 -1.907 -1.277) 2.322 4.714 ( 0.354 -1.907 1.277) 2.322 4.835 ( -3.579 -0.042 -3.800) 5.220 4.835 ( -3.579 -0.042 3.800) 5.220 4.983 ( 6.745 3.250 -1.090) 7.566 4.983 ( 6.745 3.250 1.090) 7.566 5.195 ( 1.495 0.096 -1.651) 2.230 5.195 ( 1.495 0.096 1.651) 2.230 5.416 ( 0.398 -1.940 -1.569) 2.527 5.416 ( 0.398 -1.940 1.569) 2.527 5.552 ( -1.864 4.569 -2.556) 5.558 5.552 ( -1.864 4.569 2.556) 5.558 5.671 ( -2.126 -5.936 -3.030) 6.995 5.671 ( -2.126 -5.936 3.030) 6.995 5.835 ( -5.542 -3.242 -1.908) 6.698 5.835 ( -5.542 -3.242 1.908) 6.698 5.952 ( 4.176 2.201 -4.327) 6.404 5.952 ( 4.176 2.201 4.327) 6.404 6.042 ( 3.454 -5.855 -5.941) 9.028 6.042 ( 3.454 -5.855 5.941) 9.028 6.250 ( -0.454 0.809 -0.619) 1.115 6.250 ( -0.454 0.809 0.619) 1.115 6.416 ( -1.984 -0.642 -1.777) 2.739 6.416 ( -1.984 -0.642 1.777) 2.739 6.499 ( 1.457 -2.760 -1.426) 3.431 6.499 ( 1.457 -2.760 1.426) 3.431 6.612 ( -4.535 -0.860 -2.362) 5.186 6.612 ( -4.535 -0.860 2.362) 5.186 6.775 ( -2.376 -1.550 -1.970) 3.454 6.775 ( -2.376 -1.550 1.970) 3.454 6.887 ( -6.849 2.444 -2.665) 7.745 6.887 ( -6.849 2.444 2.665) 7.745 7.140 ( 1.729 -0.512 -3.614) 4.039 7.140 ( 1.729 -0.512 3.614) 4.039 7.253 ( -0.808 0.092 -1.005) 1.292 7.253 ( -0.808 0.092 1.005) 1.292 7.336 ( 3.363 -1.057 -2.300) 4.209 7.336 ( 3.363 -1.057 2.300) 4.209 7.467 ( -2.346 -0.344 -1.577) 2.848 7.467 ( -2.346 -0.344 1.577) 2.848 7.638 ( 1.693 0.098 -2.416) 2.952 7.638 ( 1.693 0.098 2.416) 2.952 7.730 ( -1.960 -0.209 -1.897) 2.736 7.730 ( -1.960 -0.209 1.897) 2.736 8.031 ( 5.904 2.077 -5.021) 8.024 8.031 ( 5.904 2.077 5.021) 8.024 8.237 ( 2.453 1.830 -2.311) 3.835 8.237 ( 2.453 1.830 2.311) 3.835 8.459 ( 3.345 -0.917 -0.788) 3.557 8.459 ( 3.345 -0.917 0.788) 3.557 8.579 ( -1.828 -0.031 -0.395) 1.870 8.579 ( -1.828 -0.031 0.395) 1.870 8.928 ( 1.590 2.126 -4.059) 4.850 8.928 ( 1.590 2.126 4.059) 4.850 9.223 ( -3.619 5.604 -5.650) 8.742 9.223 ( -3.619 5.604 5.650) 8.742 9.413 ( 0.640 -0.367 -4.662) 4.720 9.413 ( 0.640 -0.367 4.662) 4.720 9.666 ( 1.654 -0.140 -0.798) 1.842 9.666 ( 1.654 -0.140 0.798) 1.842 10.086 ( 2.405 1.379 -1.364) 3.090 10.086 ( 2.405 1.379 1.364) 3.090 10.183 ( -0.013 1.191 -1.230) 1.712 10.183 ( -0.013 1.191 1.230) 1.712 10.465 ( 1.738 -2.857 -0.887) 3.460 10.465 ( 1.738 -2.857 0.887) 3.460 10.672 ( -8.211 -4.195 -2.006) 9.436 10.672 ( -8.211 -4.195 2.006) 9.436 11.624 ( 3.536 3.314 -2.970) 5.684 11.624 ( 3.536 3.314 2.970) 5.684 11.727 ( -2.378 -1.916 -1.662) 3.477 11.727 ( -2.378 -1.916 1.662) 3.477 16.276 ( 2.745 -1.562 -0.223) 3.166 16.276 ( 2.745 -1.562 0.223) 3.166 16.415 ( -3.993 -1.060 -0.428) 4.154 16.415 ( -3.993 -1.060 0.428) 4.154 16.612 ( 0.915 1.054 -0.506) 1.485 16.612 ( 0.915 1.054 0.506) 1.485 16.670 ( -1.365 0.992 -0.409) 1.736 16.670 ( -1.365 0.992 0.409) 1.736 17.161 ( 0.449 0.199 -1.375) 1.460 17.161 ( 0.449 0.199 1.375) 1.460 17.173 ( 0.102 -0.137 -0.501) 0.529 17.173 ( 0.102 -0.137 0.501) 0.529 17.547 ( 2.070 0.223 -1.119) 2.364 17.547 ( 2.070 0.223 1.119) 2.364 17.623 ( -0.108 0.114 -0.748) 0.764 17.623 ( -0.108 0.114 0.748) 0.764 17.770 ( 2.232 -0.833 -0.468) 2.428 17.770 ( 2.232 -0.833 0.468) 2.428 17.852 ( -1.207 0.113 -0.273) 1.243 17.852 ( -1.207 0.113 0.273) 1.243 18.717 ( 0.080 0.482 -0.326) 0.588 18.717 ( 0.080 0.482 0.326) 0.588 18.759 ( -1.489 -0.023 -0.703) 1.647 18.759 ( -1.489 -0.023 0.703) 1.647 21.713 ( 0.333 -0.223 -0.383) 0.554 21.713 ( 0.333 -0.223 0.383) 0.554 21.724 ( -0.233 -0.080 -0.149) 0.287 21.724 ( -0.233 -0.080 0.149) 0.287 21.882 ( 1.162 -0.099 -0.409) 1.236 21.882 ( 1.162 -0.099 0.409) 1.236 21.929 ( 0.069 -0.103 -0.608) 0.620 21.929 ( 0.069 -0.103 0.608) 0.620 22.025 ( 0.440 -0.332 -0.340) 0.647 22.025 ( 0.440 -0.332 0.340) 0.647 22.059 ( -1.141 -0.281 -0.745) 1.392 22.059 ( -1.141 -0.281 0.745) 1.392 26.820 ( 0.135 -1.469 -1.028) 1.798 26.820 ( 0.135 -1.469 1.028) 1.798 26.898 ( -3.274 -1.694 -0.942) 3.805 26.898 ( -3.274 -1.694 0.942) 3.805 27.238 ( 2.587 2.385 -0.664) 3.581 27.238 ( 2.587 2.385 0.664) 3.581 27.283 ( 0.931 0.303 -0.669) 1.186 27.283 ( 0.931 0.303 0.669) 1.186 28.669 ( 0.676 0.062 -0.282) 0.735 28.669 ( 0.676 0.062 0.282) 0.735 28.721 ( -0.465 0.269 -0.457) 0.705 28.721 ( -0.465 0.269 0.457) 0.705 33.865 ( 6.304 1.715 -0.699) 6.571 33.865 ( 6.304 1.715 0.699) 6.571 34.213 ( -6.559 4.581 -1.311) 8.107 34.213 ( -6.559 4.581 1.311) 8.107 34.969 ( 3.509 0.038 -5.080) 6.174 34.969 ( 3.509 0.038 5.080) 6.174 35.087 ( -2.523 -2.864 -6.127) 7.219 35.087 ( -2.523 -2.864 6.127) 7.219 36.564 ( -0.993 -1.530 -9.804) 9.972 36.564 ( -0.993 -1.530 9.804) 9.972 36.693 ( -1.352 -1.244 -12.554) 12.687 36.693 ( -1.352 -1.244 12.554) 12.687 37.429 ( -0.181 1.167 -4.869) 5.010 37.429 ( -0.181 1.167 4.869) 5.010 37.656 ( -0.014 1.639 -2.535) 3.019 37.656 ( -0.014 1.639 2.535) 3.019 38.293 ( 3.198 5.216 -2.539) 6.624 38.293 ( 3.198 5.216 2.539) 6.624 38.553 ( -7.206 -1.010 -2.287) 7.628 38.553 ( -7.206 -1.010 2.287) 7.628 39.677 ( 8.513 -0.545 -5.872) 10.357 39.677 ( 8.513 -0.545 5.872) 10.357 40.073 ( -6.097 -1.504 -4.750) 7.874 40.073 ( -6.097 -1.504 4.750) 7.874 ======================= Grid point 104 (36/36) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 -0.967 -1.400) 1.701 1.008 ( 0.000 -0.967 1.400) 1.701 1.095 ( 0.000 1.129 -1.479) 1.860 1.095 ( 0.000 1.129 1.479) 1.861 1.455 ( 0.000 3.117 -4.676) 5.620 1.455 ( 0.000 3.117 4.676) 5.620 1.496 ( -0.000 -0.082 -4.136) 4.137 1.496 ( -0.000 -0.082 4.136) 4.137 1.604 ( 0.000 -1.478 -1.970) 2.463 1.604 ( 0.000 -1.478 1.970) 2.463 1.704 ( 0.000 2.127 -3.587) 4.171 1.704 ( 0.000 2.127 3.587) 4.171 1.765 ( 0.000 -1.754 -1.542) 2.335 1.765 ( 0.000 -1.754 1.542) 2.335 1.832 ( 0.000 -0.975 -4.744) 4.843 1.832 ( 0.000 -0.975 4.744) 4.843 2.010 ( 0.000 1.462 -1.951) 2.438 2.010 ( 0.000 1.462 1.951) 2.438 2.063 ( -0.000 -1.330 -6.695) 6.826 2.063 ( 0.000 -1.330 6.695) 6.826 2.382 ( 0.000 2.581 -1.524) 2.997 2.382 ( 0.000 2.581 1.524) 2.997 2.386 ( -0.000 5.517 -3.500) 6.534 2.386 ( -0.000 5.517 3.500) 6.534 2.518 ( 0.000 -2.433 -1.398) 2.806 2.518 ( 0.000 -2.433 1.398) 2.806 2.591 ( 0.000 1.552 -1.367) 2.068 2.591 ( 0.000 1.552 1.367) 2.068 2.736 ( -0.000 -3.268 -3.757) 4.980 2.736 ( 0.000 -3.268 3.757) 4.980 2.807 ( -0.000 0.268 -8.676) 8.680 2.807 ( 0.000 0.268 8.676) 8.680 2.815 ( 0.000 -0.569 -2.267) 2.337 2.815 ( 0.000 -0.569 2.267) 2.337 2.986 ( 0.000 0.888 -7.144) 7.199 2.986 ( 0.000 0.888 7.144) 7.199 3.088 ( 0.000 0.574 -1.143) 1.279 3.088 ( -0.000 0.574 1.143) 1.279 3.212 ( -0.000 0.400 -2.108) 2.146 3.212 ( 0.000 0.400 2.108) 2.146 3.224 ( -0.000 -3.298 -0.790) 3.391 3.224 ( 0.000 -3.298 0.790) 3.391 3.275 ( 0.000 -0.674 -2.598) 2.684 3.275 ( 0.000 -0.674 2.598) 2.684 3.553 ( 0.000 0.813 -0.507) 0.958 3.553 ( 0.000 0.813 0.507) 0.958 3.683 ( -0.000 -0.287 -2.942) 2.956 3.683 ( 0.000 -0.287 2.942) 2.956 3.763 ( 0.000 -0.245 -5.966) 5.971 3.763 ( 0.000 -0.245 5.966) 5.971 4.052 ( 0.000 3.407 -4.194) 5.404 4.052 ( 0.000 3.407 4.194) 5.404 4.315 ( -0.000 3.835 -1.981) 4.316 4.315 ( -0.000 3.835 1.981) 4.316 4.355 ( 0.000 0.247 -1.619) 1.638 4.355 ( 0.000 0.247 1.619) 1.638 4.462 ( 0.000 -1.444 -0.708) 1.609 4.462 ( 0.000 -1.444 0.708) 1.609 4.594 ( 0.000 0.385 -1.438) 1.489 4.594 ( 0.000 0.385 1.438) 1.489 4.724 ( 0.000 -2.140 -2.822) 3.541 4.724 ( 0.000 -2.140 2.822) 3.541 4.769 ( -0.000 -3.242 -3.249) 4.590 4.769 ( 0.000 -3.242 3.249) 4.590 5.103 ( 0.000 2.528 -2.515) 3.565 5.103 ( -0.000 2.528 2.515) 3.565 5.178 ( 0.000 6.061 -2.743) 6.653 5.178 ( 0.000 6.061 2.743) 6.653 5.448 ( 0.000 0.380 -2.483) 2.512 5.448 ( 0.000 0.380 2.483) 2.512 5.492 ( 0.000 2.764 -3.972) 4.839 5.492 ( 0.000 2.764 3.972) 4.839 5.689 ( 0.000 -5.536 -2.736) 6.175 5.689 ( 0.000 -5.536 2.736) 6.175 5.747 ( 0.000 -6.089 -5.741) 8.369 5.747 ( 0.000 -6.089 5.741) 8.369 6.016 ( 0.000 4.703 -5.962) 7.594 6.016 ( 0.000 4.703 5.962) 7.594 6.070 ( 0.000 -5.564 -5.510) 7.831 6.070 ( -0.000 -5.564 5.510) 7.831 6.251 ( 0.000 -5.770 -4.899) 7.569 6.251 ( 0.000 -5.770 4.899) 7.569 6.360 ( 0.000 2.555 -1.607) 3.018 6.360 ( 0.000 2.555 1.607) 3.018 6.530 ( 0.000 -1.588 -1.940) 2.507 6.530 ( 0.000 -1.588 1.940) 2.507 6.585 ( 0.000 -2.897 -3.661) 4.668 6.585 ( 0.000 -2.897 3.661) 4.668 6.752 ( 0.000 -2.239 -2.150) 3.104 6.752 ( -0.000 -2.239 2.150) 3.104 6.794 ( 0.000 2.311 -7.765) 8.102 6.794 ( 0.000 2.311 7.765) 8.102 7.162 ( 0.000 -2.197 -4.255) 4.788 7.162 ( 0.000 -2.197 4.255) 4.788 7.237 ( 0.000 0.175 -1.233) 1.245 7.237 ( 0.000 0.175 1.233) 1.245 7.395 ( -0.000 -0.756 -2.394) 2.511 7.395 ( 0.000 -0.756 2.394) 2.511 7.421 ( 0.000 0.207 -1.383) 1.398 7.421 ( 0.000 0.207 1.383) 1.398 7.679 ( 0.000 1.248 -1.152) 1.699 7.679 ( 0.000 1.248 1.152) 1.699 7.690 ( -0.000 -0.509 -3.038) 3.081 7.690 ( 0.000 -0.509 3.038) 3.081 8.096 ( 0.000 2.568 -6.582) 7.065 8.096 ( 0.000 2.568 6.582) 7.065 8.257 ( 0.000 2.017 -2.712) 3.380 8.257 ( 0.000 2.017 2.712) 3.380 8.522 ( 0.000 -0.634 -0.648) 0.907 8.522 ( -0.000 -0.634 0.648) 0.907 8.529 ( 0.000 0.025 -0.847) 0.847 8.529 ( 0.000 0.025 0.847) 0.847 8.951 ( 0.000 3.210 -4.430) 5.471 8.951 ( 0.000 3.210 4.430) 5.471 9.176 ( 0.000 4.126 -5.654) 6.999 9.176 ( 0.000 4.126 5.654) 6.999 9.423 ( 0.000 -1.043 -5.295) 5.397 9.423 ( 0.000 -1.043 5.295) 5.397 9.684 ( 0.000 0.308 -1.638) 1.667 9.684 ( 0.000 0.308 1.638) 1.667 10.144 ( 0.000 2.017 -1.640) 2.599 10.144 ( -0.000 2.017 1.640) 2.599 10.150 ( 0.000 2.547 -0.893) 2.699 10.150 ( 0.000 2.547 0.893) 2.699 10.526 ( -0.000 -4.535 -2.459) 5.159 10.526 ( 0.000 -4.535 2.459) 5.159 10.544 ( -0.000 -4.089 -3.443) 5.345 10.544 ( 0.000 -4.089 3.443) 5.345 11.664 ( 0.000 0.265 -2.708) 2.721 11.664 ( 0.000 0.265 2.708) 2.721 11.699 ( -0.000 0.801 -2.091) 2.239 11.699 ( 0.000 0.801 2.091) 2.239 16.336 ( -0.000 -1.367 -0.677) 1.526 16.336 ( 0.000 -1.367 0.677) 1.526 16.341 ( -0.000 -1.430 -0.295) 1.460 16.341 ( 0.000 -1.430 0.295) 1.460 16.628 ( 0.000 1.060 -0.180) 1.076 16.628 ( -0.000 1.060 0.180) 1.076 16.650 ( 0.000 1.082 -0.597) 1.235 16.650 ( 0.000 1.082 0.597) 1.235 17.167 ( 0.000 0.025 -1.474) 1.474 17.167 ( -0.000 0.025 1.474) 1.474 17.172 ( 0.000 0.149 -0.514) 0.535 17.172 ( 0.000 0.149 0.514) 0.535 17.572 ( 0.000 0.021 -1.752) 1.752 17.572 ( 0.000 0.021 1.752) 1.752 17.617 ( 0.000 0.481 -1.148) 1.244 17.617 ( 0.000 0.481 1.148) 1.244 17.804 ( 0.000 -0.411 -1.504) 1.559 17.804 ( 0.000 -0.411 1.504) 1.559 17.827 ( -0.000 -0.258 -1.028) 1.060 17.827 ( 0.000 -0.258 1.028) 1.060 18.727 ( 0.000 -0.019 -0.666) 0.666 18.727 ( -0.000 -0.019 0.666) 0.666 18.734 ( 0.000 0.082 -0.693) 0.698 18.734 ( -0.000 0.082 0.693) 0.698 21.718 ( -0.000 -0.122 -0.177) 0.214 21.718 ( 0.000 -0.122 0.177) 0.214 21.719 ( -0.000 -0.118 -0.645) 0.655 21.719 ( 0.000 -0.118 0.645) 0.655 21.896 ( 0.000 -0.241 -0.561) 0.610 21.896 ( 0.000 -0.241 0.561) 0.610 21.927 ( -0.000 0.092 -0.704) 0.710 21.927 ( -0.000 0.092 0.704) 0.710 22.033 ( 0.000 -0.451 -0.760) 0.884 22.033 ( -0.000 -0.451 0.760) 0.884 22.043 ( 0.000 -0.192 -1.036) 1.054 22.043 ( -0.000 -0.192 1.036) 1.054 26.828 ( 0.000 -1.760 -1.821) 2.533 26.828 ( -0.000 -1.760 1.821) 2.533 26.859 ( 0.000 -1.665 -1.759) 2.422 26.859 ( 0.000 -1.665 1.759) 2.422 27.267 ( 0.000 1.488 -0.760) 1.671 27.267 ( 0.000 1.488 0.760) 1.671 27.289 ( 0.000 1.587 -0.707) 1.738 27.289 ( 0.000 1.587 0.707) 1.738 28.676 ( 0.000 0.011 -0.264) 0.264 28.676 ( 0.000 0.011 0.264) 0.264 28.716 ( 0.000 0.372 -0.612) 0.716 28.716 ( 0.000 0.372 0.612) 0.716 33.952 ( 0.000 1.990 -1.616) 2.563 33.952 ( 0.000 1.990 1.616) 2.563 34.125 ( 0.000 4.492 -1.446) 4.719 34.125 ( 0.000 4.492 1.446) 4.719 35.030 ( 0.000 -1.137 -7.394) 7.481 35.030 ( 0.000 -1.137 7.394) 7.481 35.035 ( 0.000 -2.122 -9.139) 9.382 35.035 ( -0.000 -2.122 9.139) 9.382 36.554 ( 0.000 -1.364 -12.780) 12.852 36.554 ( 0.000 -1.364 12.780) 12.852 36.677 ( 0.000 -1.056 -15.428) 15.465 36.677 ( 0.000 -1.056 15.428) 15.465 37.427 ( 0.000 1.296 -5.644) 5.791 37.427 ( 0.000 1.296 5.644) 5.791 37.655 ( 0.000 2.824 -3.134) 4.219 37.655 ( 0.000 2.824 3.134) 4.219 38.364 ( 0.000 1.584 -1.383) 2.103 38.364 ( 0.000 1.584 1.383) 2.103 38.442 ( 0.000 2.657 -4.367) 5.112 38.442 ( 0.000 2.657 4.367) 5.112 39.787 ( 0.000 -3.276 -9.492) 10.041 39.787 ( 0.000 -3.276 9.492) 10.041 39.989 ( 0.000 -0.902 -7.817) 7.869 39.989 ( 0.000 -0.902 7.817) 7.869 =================== 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 3/24480 10.0 19.451 18.628 23.660 0.000 0.000 0.000 3/24480 20.0 3.953 3.560 5.069 0.000 0.000 0.000 3/24480 30.0 1.974 1.776 2.507 0.000 0.000 0.000 3/24480 40.0 1.298 1.187 1.642 0.000 0.000 0.000 3/24480 50.0 0.971 0.906 1.227 0.000 0.000 0.000 3/24480 60.0 0.781 0.742 0.985 0.000 0.000 0.000 3/24480 70.0 0.657 0.635 0.827 0.000 0.000 0.000 3/24480 80.0 0.570 0.558 0.716 0.000 0.000 0.000 3/24480 90.0 0.506 0.500 0.632 0.000 0.000 0.000 3/24480 100.0 0.455 0.455 0.568 0.000 0.000 0.000 3/24480 110.0 0.415 0.418 0.516 0.000 0.000 0.000 3/24480 120.0 0.382 0.387 0.473 0.000 0.000 0.000 3/24480 130.0 0.354 0.360 0.438 0.000 0.000 0.000 3/24480 140.0 0.330 0.338 0.407 0.000 0.000 0.000 3/24480 150.0 0.309 0.318 0.381 0.000 0.000 0.000 3/24480 160.0 0.291 0.300 0.358 0.000 0.000 0.000 3/24480 170.0 0.275 0.284 0.337 0.000 0.000 0.000 3/24480 180.0 0.260 0.270 0.319 0.000 0.000 0.000 3/24480 190.0 0.248 0.258 0.303 0.000 0.000 0.000 3/24480 200.0 0.236 0.246 0.288 0.000 0.000 0.000 3/24480 210.0 0.226 0.235 0.275 0.000 0.000 0.000 3/24480 220.0 0.216 0.226 0.263 0.000 0.000 0.000 3/24480 230.0 0.207 0.217 0.252 0.000 0.000 0.000 3/24480 240.0 0.199 0.209 0.242 0.000 0.000 0.000 3/24480 250.0 0.192 0.201 0.233 0.000 0.000 0.000 3/24480 260.0 0.185 0.194 0.225 0.000 0.000 0.000 3/24480 270.0 0.179 0.188 0.217 0.000 0.000 0.000 3/24480 280.0 0.173 0.182 0.210 0.000 0.000 0.000 3/24480 290.0 0.168 0.176 0.203 0.000 0.000 0.000 3/24480 300.0 0.162 0.171 0.197 0.000 0.000 0.000 3/24480 310.0 0.158 0.166 0.191 0.000 0.000 0.000 3/24480 320.0 0.153 0.161 0.185 0.000 0.000 0.000 3/24480 330.0 0.149 0.157 0.180 0.000 0.000 0.000 3/24480 340.0 0.145 0.153 0.176 0.000 0.000 0.000 3/24480 350.0 0.141 0.149 0.171 0.000 0.000 0.000 3/24480 360.0 0.138 0.145 0.167 0.000 0.000 0.000 3/24480 370.0 0.135 0.142 0.163 0.000 0.000 0.000 3/24480 380.0 0.132 0.138 0.159 0.000 0.000 0.000 3/24480 390.0 0.129 0.135 0.156 0.000 0.000 0.000 3/24480 400.0 0.126 0.132 0.152 0.000 0.000 0.000 3/24480 410.0 0.123 0.129 0.149 0.000 0.000 0.000 3/24480 420.0 0.121 0.127 0.146 0.000 0.000 0.000 3/24480 430.0 0.118 0.124 0.143 0.000 0.000 0.000 3/24480 440.0 0.116 0.121 0.140 0.000 0.000 0.000 3/24480 450.0 0.114 0.119 0.138 0.000 0.000 0.000 3/24480 460.0 0.111 0.117 0.135 0.000 0.000 0.000 3/24480 470.0 0.109 0.115 0.133 0.000 0.000 0.000 3/24480 480.0 0.108 0.112 0.131 0.000 0.000 0.000 3/24480 490.0 0.106 0.110 0.128 0.000 0.000 0.000 3/24480 500.0 0.104 0.109 0.126 0.000 0.000 0.000 3/24480 510.0 0.102 0.107 0.124 0.000 0.000 0.000 3/24480 520.0 0.100 0.105 0.122 0.000 0.000 0.000 3/24480 530.0 0.099 0.103 0.120 0.000 0.000 0.000 3/24480 540.0 0.097 0.101 0.119 0.000 0.000 0.000 3/24480 550.0 0.096 0.100 0.117 0.000 0.000 0.000 3/24480 560.0 0.094 0.098 0.115 0.000 0.000 0.000 3/24480 570.0 0.093 0.097 0.113 0.000 0.000 0.000 3/24480 580.0 0.092 0.095 0.112 0.000 0.000 0.000 3/24480 590.0 0.090 0.094 0.110 0.000 0.000 0.000 3/24480 600.0 0.089 0.092 0.109 0.000 0.000 0.000 3/24480 610.0 0.088 0.091 0.107 0.000 0.000 0.000 3/24480 620.0 0.087 0.090 0.106 0.000 0.000 0.000 3/24480 630.0 0.085 0.088 0.105 0.000 0.000 0.000 3/24480 640.0 0.084 0.087 0.103 0.000 0.000 0.000 3/24480 650.0 0.083 0.086 0.102 0.000 0.000 0.000 3/24480 660.0 0.082 0.085 0.101 0.000 0.000 0.000 3/24480 670.0 0.081 0.084 0.100 0.000 0.000 0.000 3/24480 680.0 0.080 0.083 0.098 0.000 0.000 0.000 3/24480 690.0 0.079 0.082 0.097 0.000 0.000 0.000 3/24480 700.0 0.078 0.081 0.096 0.000 0.000 0.000 3/24480 710.0 0.077 0.080 0.095 0.000 0.000 0.000 3/24480 720.0 0.076 0.079 0.094 0.000 0.000 0.000 3/24480 730.0 0.075 0.078 0.093 0.000 0.000 0.000 3/24480 740.0 0.075 0.077 0.092 0.000 0.000 0.000 3/24480 750.0 0.074 0.076 0.091 0.000 0.000 0.000 3/24480 760.0 0.073 0.075 0.090 0.000 0.000 0.000 3/24480 770.0 0.072 0.074 0.089 0.000 0.000 0.000 3/24480 780.0 0.071 0.073 0.088 0.000 0.000 0.000 3/24480 790.0 0.070 0.072 0.087 0.000 0.000 0.000 3/24480 800.0 0.070 0.072 0.086 0.000 0.000 0.000 3/24480 810.0 0.069 0.071 0.085 0.000 0.000 0.000 3/24480 820.0 0.068 0.070 0.085 0.000 0.000 0.000 3/24480 830.0 0.068 0.069 0.084 0.000 0.000 0.000 3/24480 840.0 0.067 0.068 0.083 0.000 0.000 0.000 3/24480 850.0 0.066 0.068 0.082 0.000 0.000 0.000 3/24480 860.0 0.066 0.067 0.081 0.000 0.000 0.000 3/24480 870.0 0.065 0.066 0.081 0.000 0.000 0.000 3/24480 880.0 0.064 0.066 0.080 0.000 0.000 0.000 3/24480 890.0 0.064 0.065 0.079 0.000 0.000 0.000 3/24480 900.0 0.063 0.064 0.078 0.000 0.000 0.000 3/24480 910.0 0.062 0.064 0.078 0.000 0.000 0.000 3/24480 920.0 0.062 0.063 0.077 0.000 0.000 0.000 3/24480 930.0 0.061 0.062 0.076 0.000 0.000 0.000 3/24480 940.0 0.061 0.062 0.076 0.000 0.000 0.000 3/24480 950.0 0.060 0.061 0.075 0.000 0.000 0.000 3/24480 960.0 0.060 0.061 0.074 0.000 0.000 0.000 3/24480 970.0 0.059 0.060 0.074 0.000 0.000 0.000 3/24480 980.0 0.059 0.060 0.073 0.000 0.000 0.000 3/24480 990.0 0.058 0.059 0.072 0.000 0.000 0.000 3/24480 1000.0 0.058 0.059 0.072 0.000 0.000 0.000 3/24480 Thermal conductivity related properties were written into "kappa-m654.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:56:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|