----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:44:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.891514924445973 3.978817996753198 3.032513029999997 b -6.891514924445960 3.978817996753198 3.032513029999997 c -0.000000000000000 -7.957635993506396 3.032513029999997 Atomic positions (fractional): *1 Li 0.91408033301084 0.75594091352356 0.30830617618484 6.941 2 Li 0.08591966698916 0.24405908647644 0.69169382381516 6.941 3 Li 0.69169382381516 0.08591966698916 0.24405908647644 6.941 4 Li 0.24405908647644 0.69169382381516 0.08591966698916 6.941 5 Li 0.30830617618484 0.91408033301084 0.75594091352356 6.941 6 Li 0.75594091352356 0.30830617618485 0.91408033301084 6.941 *7 S 0.41612355281026 0.26117987549973 0.84118796215204 32.065 8 S 0.26117987549972 0.84118796215204 0.41612355281026 32.065 9 S 0.15881203784796 0.58387644718974 0.73882012450028 32.065 10 S 0.84118796215204 0.41612355281027 0.26117987549972 32.065 11 S 0.58387644718974 0.73882012450028 0.15881203784796 32.065 12 S 0.73882012450028 0.15881203784796 0.58387644718974 32.065 *13 S 0.13252503154775 0.36247565869100 0.05400529906721 32.065 14 S 0.36247565869100 0.05400529906721 0.13252503154775 32.065 15 S 0.05400529906721 0.13252503154776 0.36247565869100 32.065 16 S 0.86747496845225 0.63752434130900 0.94599470093279 32.065 17 S 0.63752434130900 0.94599470093279 0.86747496845225 32.065 18 S 0.94599470093279 0.86747496845225 0.63752434130900 32.065 *19 Sb 0.84583423264422 0.55318340268145 0.61654904189554 121.760 20 Sb 0.61654904189554 0.84583423264422 0.55318340268145 121.760 21 Sb 0.55318340268145 0.61654904189555 0.84583423264422 121.760 22 Sb 0.15416576735578 0.44681659731855 0.38345095810446 121.760 23 Sb 0.38345095810446 0.15416576735578 0.44681659731855 121.760 24 Sb 0.44681659731855 0.38345095810446 0.15416576735578 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.783029848891934 0.000000000000000 0.000000000000000 b -6.891514924445967 11.936453990259606 0.000000000000000 c 0.000000000000000 0.000000000000000 9.097539090000000 Atomic positions (fractional): *1 Li 0.25463785877109 0.35113629805490 0.65944247423975 6.941 > 1 2 Li 0.74536214122891 0.64886370194510 0.34055752576025 6.941 > 2 3 Li 0.35113629805490 0.09649843928382 0.34055752576025 6.941 > 3 4 Li 0.90350156071619 0.25463785877109 0.34055752576025 6.941 > 4 5 Li 0.64886370194510 0.90350156071619 0.65944247423975 6.941 > 5 6 Li 0.09649843928382 0.74536214122891 0.65944247423975 6.941 > 6 7 Li 0.92130452543776 0.68446963138824 0.99277580757308 6.941 > 1 8 Li 0.41202880789558 0.98219703527843 0.67389085909359 6.941 > 2 9 Li 0.01780296472157 0.42983177261715 0.67389085909359 6.941 > 3 10 Li 0.57016822738285 0.58797119210442 0.67389085909359 6.941 > 4 11 Li 0.31553036861176 0.23683489404952 0.99277580757308 6.941 > 5 12 Li 0.76316510595048 0.07869547456224 0.99277580757308 6.941 > 6 13 Li 0.58797119210442 0.01780296472157 0.32610914090641 6.941 > 1 14 Li 0.07869547456224 0.31553036861176 0.00722419242692 6.941 > 2 15 Li 0.68446963138824 0.76316510595048 0.00722419242692 6.941 > 3 16 Li 0.23683489404952 0.92130452543776 0.00722419242692 6.941 > 4 17 Li 0.98219703527843 0.57016822738285 0.32610914090641 6.941 > 5 18 Li 0.42983177261715 0.41202880789558 0.32610914090641 6.941 > 6 *19 S 0.90995975598959 0.66497583466864 0.50616379682068 32.065 > 7 20 S 0.75501607867905 0.09004024401041 0.50616379682068 32.065 > 8 21 S 0.66497583466864 0.75501607867905 0.49383620317932 32.065 > 9 22 S 0.33502416533136 0.24498392132095 0.50616379682068 32.065 > 10 23 S 0.09004024401041 0.33502416533136 0.49383620317932 32.065 > 11 24 S 0.24498392132095 0.90995975598959 0.49383620317932 32.065 > 12 *25 S 0.94952303511243 0.12899669736811 0.18300199643532 32.065 > 13 26 S 0.17947366225568 0.05047696488757 0.18300199643532 32.065 > 14 27 S 0.87100330263189 0.82052633774432 0.18300199643532 32.065 > 15 28 S 0.05047696488757 0.87100330263189 0.81699800356468 32.065 > 16 29 S 0.82052633774432 0.94952303511243 0.81699800356468 32.065 > 17 30 S 0.12899669736811 0.17947366225568 0.81699800356468 32.065 > 18 31 S 0.57662642265626 0.99830916800197 0.83949713015401 32.065 > 7 32 S 0.42168274534571 0.42337357734374 0.83949713015401 32.065 > 8 33 S 0.33164250133530 0.08834941201238 0.82716953651266 32.065 > 9 34 S 0.00169083199803 0.57831725465428 0.83949713015401 32.065 > 10 35 S 0.75670691067708 0.66835749866470 0.82716953651266 32.065 > 11 36 S 0.91165058798762 0.24329308932292 0.82716953651266 32.065 > 12 37 S 0.61618970177910 0.46233003070144 0.51633532976866 32.065 > 13 38 S 0.84614032892235 0.38381029822090 0.51633532976866 32.065 > 14 39 S 0.53766996929856 0.15385967107765 0.51633532976866 32.065 > 15 40 S 0.71714363155424 0.20433663596522 0.15033133689801 32.065 > 16 41 S 0.48719300441099 0.28285636844576 0.15033133689801 32.065 > 17 42 S 0.79566336403478 0.51280699558901 0.15033133689801 32.065 > 18 43 S 0.24329308932292 0.33164250133530 0.17283046348734 32.065 > 7 44 S 0.08834941201238 0.75670691067708 0.17283046348734 32.065 > 8 45 S 0.99830916800197 0.42168274534571 0.16050286984599 32.065 > 9 46 S 0.66835749866470 0.91165058798762 0.17283046348734 32.065 > 10 47 S 0.42337357734374 0.00169083199803 0.16050286984599 32.065 > 11 48 S 0.57831725465428 0.57662642265626 0.16050286984599 32.065 > 12 49 S 0.28285636844576 0.79566336403478 0.84966866310199 32.065 > 13 50 S 0.51280699558901 0.71714363155424 0.84966866310199 32.065 > 14 51 S 0.20433663596522 0.48719300441099 0.84966866310199 32.065 > 15 52 S 0.38381029822090 0.53766996929856 0.48366467023134 32.065 > 16 53 S 0.15385967107765 0.61618970177910 0.48366467023134 32.065 > 17 54 S 0.46233003070144 0.84614032892235 0.48366467023134 32.065 > 18 *55 Sb 0.17397867357048 0.05530651717819 0.67185555907374 121.760 > 19 56 Sb 0.94469348282180 0.11867215639229 0.67185555907374 121.760 > 20 57 Sb 0.88132784360771 0.82602132642952 0.67185555907374 121.760 > 21 58 Sb 0.82602132642952 0.94469348282180 0.32814444092626 121.760 > 22 59 Sb 0.05530651717819 0.88132784360771 0.32814444092626 121.760 > 23 60 Sb 0.11867215639229 0.17397867357048 0.32814444092626 121.760 > 24 61 Sb 0.84064534023715 0.38863985051153 0.00518889240707 121.760 > 19 62 Sb 0.61136014948847 0.45200548972562 0.00518889240707 121.760 > 20 63 Sb 0.54799451027438 0.15935465976285 0.00518889240707 121.760 > 21 64 Sb 0.49268799309618 0.27802681615514 0.66147777425959 121.760 > 22 65 Sb 0.72197318384486 0.21466117694105 0.66147777425959 121.760 > 23 66 Sb 0.78533882305895 0.50731200690381 0.66147777425959 121.760 > 24 67 Sb 0.50731200690381 0.72197318384486 0.33852222574041 121.760 > 19 68 Sb 0.27802681615514 0.78533882305895 0.33852222574041 121.760 > 20 69 Sb 0.21466117694105 0.49268799309618 0.33852222574041 121.760 > 21 70 Sb 0.15935465976285 0.61136014948847 0.99481110759293 121.760 > 22 71 Sb 0.38863985051153 0.54799451027438 0.99481110759293 121.760 > 23 72 Sb 0.45200548972562 0.84064534023715 0.99481110759293 121.760 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.783029848891934 0.000000000000000 0.000000000000000 b -6.891514924445967 11.936453990259606 0.000000000000000 c 0.000000000000000 0.000000000000000 18.195078179999999 Atomic positions (fractional): *1 Li 0.25463785877109 0.35113629805490 0.32972123711987 6.941 > 1 2 Li 0.25463785877109 0.35113629805490 0.82972123711987 6.941 > 1 3 Li 0.74536214122891 0.64886370194510 0.17027876288013 6.941 > 2 4 Li 0.74536214122891 0.64886370194510 0.67027876288013 6.941 > 2 5 Li 0.35113629805490 0.09649843928382 0.17027876288013 6.941 > 3 6 Li 0.35113629805490 0.09649843928382 0.67027876288013 6.941 > 3 7 Li 0.90350156071619 0.25463785877109 0.17027876288013 6.941 > 4 8 Li 0.90350156071619 0.25463785877109 0.67027876288013 6.941 > 4 9 Li 0.64886370194510 0.90350156071619 0.32972123711987 6.941 > 5 10 Li 0.64886370194510 0.90350156071619 0.82972123711987 6.941 > 5 11 Li 0.09649843928382 0.74536214122891 0.32972123711987 6.941 > 6 12 Li 0.09649843928382 0.74536214122891 0.82972123711987 6.941 > 6 13 Li 0.92130452543776 0.68446963138824 0.49638790378654 6.941 > 1 14 Li 0.92130452543776 0.68446963138824 0.99638790378654 6.941 > 1 15 Li 0.41202880789558 0.98219703527843 0.33694542954679 6.941 > 2 16 Li 0.41202880789558 0.98219703527843 0.83694542954679 6.941 > 2 17 Li 0.01780296472157 0.42983177261715 0.33694542954679 6.941 > 3 18 Li 0.01780296472157 0.42983177261715 0.83694542954679 6.941 > 3 19 Li 0.57016822738285 0.58797119210442 0.33694542954679 6.941 > 4 20 Li 0.57016822738285 0.58797119210442 0.83694542954679 6.941 > 4 21 Li 0.31553036861176 0.23683489404952 0.49638790378654 6.941 > 5 22 Li 0.31553036861176 0.23683489404952 0.99638790378654 6.941 > 5 23 Li 0.76316510595048 0.07869547456224 0.49638790378654 6.941 > 6 24 Li 0.76316510595048 0.07869547456224 0.99638790378654 6.941 > 6 25 Li 0.58797119210442 0.01780296472157 0.16305457045321 6.941 > 1 26 Li 0.58797119210442 0.01780296472157 0.66305457045321 6.941 > 1 27 Li 0.07869547456224 0.31553036861176 0.00361209621346 6.941 > 2 28 Li 0.07869547456224 0.31553036861176 0.50361209621346 6.941 > 2 29 Li 0.68446963138824 0.76316510595048 0.00361209621346 6.941 > 3 30 Li 0.68446963138824 0.76316510595048 0.50361209621346 6.941 > 3 31 Li 0.23683489404952 0.92130452543776 0.00361209621346 6.941 > 4 32 Li 0.23683489404952 0.92130452543776 0.50361209621346 6.941 > 4 33 Li 0.98219703527843 0.57016822738285 0.16305457045321 6.941 > 5 34 Li 0.98219703527843 0.57016822738285 0.66305457045321 6.941 > 5 35 Li 0.42983177261715 0.41202880789558 0.16305457045321 6.941 > 6 36 Li 0.42983177261715 0.41202880789558 0.66305457045321 6.941 > 6 *37 S 0.90995975598959 0.66497583466864 0.25308189841034 32.065 > 7 38 S 0.90995975598959 0.66497583466864 0.75308189841034 32.065 > 7 39 S 0.75501607867905 0.09004024401041 0.25308189841034 32.065 > 8 40 S 0.75501607867905 0.09004024401041 0.75308189841034 32.065 > 8 41 S 0.66497583466864 0.75501607867905 0.24691810158966 32.065 > 9 42 S 0.66497583466864 0.75501607867905 0.74691810158966 32.065 > 9 43 S 0.33502416533136 0.24498392132095 0.25308189841034 32.065 > 10 44 S 0.33502416533136 0.24498392132095 0.75308189841034 32.065 > 10 45 S 0.09004024401041 0.33502416533136 0.24691810158966 32.065 > 11 46 S 0.09004024401041 0.33502416533136 0.74691810158966 32.065 > 11 47 S 0.24498392132095 0.90995975598959 0.24691810158966 32.065 > 12 48 S 0.24498392132095 0.90995975598959 0.74691810158966 32.065 > 12 *49 S 0.94952303511243 0.12899669736811 0.09150099821766 32.065 > 13 50 S 0.94952303511243 0.12899669736811 0.59150099821766 32.065 > 13 51 S 0.17947366225568 0.05047696488757 0.09150099821766 32.065 > 14 52 S 0.17947366225568 0.05047696488757 0.59150099821766 32.065 > 14 53 S 0.87100330263189 0.82052633774432 0.09150099821766 32.065 > 15 54 S 0.87100330263189 0.82052633774432 0.59150099821766 32.065 > 15 55 S 0.05047696488757 0.87100330263189 0.40849900178234 32.065 > 16 56 S 0.05047696488757 0.87100330263189 0.90849900178234 32.065 > 16 57 S 0.82052633774432 0.94952303511243 0.40849900178234 32.065 > 17 58 S 0.82052633774432 0.94952303511243 0.90849900178234 32.065 > 17 59 S 0.12899669736811 0.17947366225568 0.40849900178234 32.065 > 18 60 S 0.12899669736811 0.17947366225568 0.90849900178234 32.065 > 18 61 S 0.57662642265626 0.99830916800197 0.41974856507700 32.065 > 7 62 S 0.57662642265626 0.99830916800197 0.91974856507700 32.065 > 7 63 S 0.42168274534571 0.42337357734374 0.41974856507700 32.065 > 8 64 S 0.42168274534571 0.42337357734374 0.91974856507700 32.065 > 8 65 S 0.33164250133530 0.08834941201238 0.41358476825633 32.065 > 9 66 S 0.33164250133530 0.08834941201238 0.91358476825633 32.065 > 9 67 S 0.00169083199803 0.57831725465428 0.41974856507700 32.065 > 10 68 S 0.00169083199803 0.57831725465428 0.91974856507700 32.065 > 10 69 S 0.75670691067708 0.66835749866470 0.41358476825633 32.065 > 11 70 S 0.75670691067708 0.66835749866470 0.91358476825633 32.065 > 11 71 S 0.91165058798762 0.24329308932292 0.41358476825633 32.065 > 12 72 S 0.91165058798762 0.24329308932292 0.91358476825633 32.065 > 12 73 S 0.61618970177910 0.46233003070144 0.25816766488433 32.065 > 13 74 S 0.61618970177910 0.46233003070144 0.75816766488433 32.065 > 13 75 S 0.84614032892235 0.38381029822090 0.25816766488433 32.065 > 14 76 S 0.84614032892235 0.38381029822090 0.75816766488433 32.065 > 14 77 S 0.53766996929856 0.15385967107765 0.25816766488433 32.065 > 15 78 S 0.53766996929856 0.15385967107765 0.75816766488433 32.065 > 15 79 S 0.71714363155424 0.20433663596522 0.07516566844900 32.065 > 16 80 S 0.71714363155424 0.20433663596522 0.57516566844900 32.065 > 16 81 S 0.48719300441099 0.28285636844576 0.07516566844900 32.065 > 17 82 S 0.48719300441099 0.28285636844576 0.57516566844900 32.065 > 17 83 S 0.79566336403478 0.51280699558901 0.07516566844900 32.065 > 18 84 S 0.79566336403478 0.51280699558901 0.57516566844900 32.065 > 18 85 S 0.24329308932292 0.33164250133530 0.08641523174367 32.065 > 7 86 S 0.24329308932292 0.33164250133530 0.58641523174367 32.065 > 7 87 S 0.08834941201238 0.75670691067708 0.08641523174367 32.065 > 8 88 S 0.08834941201238 0.75670691067708 0.58641523174367 32.065 > 8 89 S 0.99830916800197 0.42168274534571 0.08025143492300 32.065 > 9 90 S 0.99830916800197 0.42168274534571 0.58025143492300 32.065 > 9 91 S 0.66835749866470 0.91165058798762 0.08641523174367 32.065 > 10 92 S 0.66835749866470 0.91165058798762 0.58641523174367 32.065 > 10 93 S 0.42337357734374 0.00169083199803 0.08025143492300 32.065 > 11 94 S 0.42337357734374 0.00169083199803 0.58025143492300 32.065 > 11 95 S 0.57831725465428 0.57662642265626 0.08025143492300 32.065 > 12 96 S 0.57831725465428 0.57662642265626 0.58025143492300 32.065 > 12 97 S 0.28285636844576 0.79566336403478 0.42483433155100 32.065 > 13 98 S 0.28285636844576 0.79566336403478 0.92483433155100 32.065 > 13 99 S 0.51280699558901 0.71714363155424 0.42483433155100 32.065 > 14 100 S 0.51280699558901 0.71714363155424 0.92483433155100 32.065 > 14 101 S 0.20433663596522 0.48719300441099 0.42483433155100 32.065 > 15 102 S 0.20433663596522 0.48719300441099 0.92483433155100 32.065 > 15 103 S 0.38381029822090 0.53766996929856 0.24183233511567 32.065 > 16 104 S 0.38381029822090 0.53766996929856 0.74183233511567 32.065 > 16 105 S 0.15385967107765 0.61618970177910 0.24183233511567 32.065 > 17 106 S 0.15385967107765 0.61618970177910 0.74183233511567 32.065 > 17 107 S 0.46233003070144 0.84614032892235 0.24183233511567 32.065 > 18 108 S 0.46233003070144 0.84614032892235 0.74183233511567 32.065 > 18 *109 Sb 0.17397867357048 0.05530651717819 0.33592777953687 121.760 > 19 110 Sb 0.17397867357048 0.05530651717819 0.83592777953687 121.760 > 19 111 Sb 0.94469348282180 0.11867215639229 0.33592777953687 121.760 > 20 112 Sb 0.94469348282180 0.11867215639229 0.83592777953687 121.760 > 20 113 Sb 0.88132784360771 0.82602132642952 0.33592777953687 121.760 > 21 114 Sb 0.88132784360771 0.82602132642952 0.83592777953687 121.760 > 21 115 Sb 0.82602132642952 0.94469348282180 0.16407222046313 121.760 > 22 116 Sb 0.82602132642952 0.94469348282180 0.66407222046313 121.760 > 22 117 Sb 0.05530651717819 0.88132784360771 0.16407222046313 121.760 > 23 118 Sb 0.05530651717819 0.88132784360771 0.66407222046313 121.760 > 23 119 Sb 0.11867215639229 0.17397867357048 0.16407222046313 121.760 > 24 120 Sb 0.11867215639229 0.17397867357048 0.66407222046313 121.760 > 24 121 Sb 0.84064534023715 0.38863985051153 0.00259444620354 121.760 > 19 122 Sb 0.84064534023715 0.38863985051153 0.50259444620354 121.760 > 19 123 Sb 0.61136014948847 0.45200548972562 0.00259444620354 121.760 > 20 124 Sb 0.61136014948847 0.45200548972562 0.50259444620354 121.760 > 20 125 Sb 0.54799451027438 0.15935465976285 0.00259444620354 121.760 > 21 126 Sb 0.54799451027438 0.15935465976285 0.50259444620354 121.760 > 21 127 Sb 0.49268799309618 0.27802681615514 0.33073888712980 121.760 > 22 128 Sb 0.49268799309618 0.27802681615514 0.83073888712980 121.760 > 22 129 Sb 0.72197318384486 0.21466117694105 0.33073888712980 121.760 > 23 130 Sb 0.72197318384486 0.21466117694105 0.83073888712980 121.760 > 23 131 Sb 0.78533882305895 0.50731200690381 0.33073888712980 121.760 > 24 132 Sb 0.78533882305895 0.50731200690381 0.83073888712980 121.760 > 24 133 Sb 0.50731200690381 0.72197318384486 0.16926111287020 121.760 > 19 134 Sb 0.50731200690381 0.72197318384486 0.66926111287020 121.760 > 19 135 Sb 0.27802681615514 0.78533882305895 0.16926111287020 121.760 > 20 136 Sb 0.27802681615514 0.78533882305895 0.66926111287020 121.760 > 20 137 Sb 0.21466117694105 0.49268799309618 0.16926111287020 121.760 > 21 138 Sb 0.21466117694105 0.49268799309618 0.66926111287020 121.760 > 21 139 Sb 0.15935465976285 0.61136014948847 0.49740555379646 121.760 > 22 140 Sb 0.15935465976285 0.61136014948847 0.99740555379646 121.760 > 22 141 Sb 0.38863985051153 0.54799451027438 0.49740555379646 121.760 > 23 142 Sb 0.38863985051153 0.54799451027438 0.99740555379646 121.760 > 23 143 Sb 0.45200548972562 0.84064534023715 0.49740555379646 121.760 > 24 144 Sb 0.45200548972562 0.84064534023715 0.99740555379646 121.760 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5549985 -0.0000007 0.0000000 0.0000007 10.5549985 0.0000000 0.0000000 0.0000000 8.3556250 -------------------------- Born effective charges -------------------------- 1 Li 1.2731772 -0.0593090 -0.1022544 -0.0658852 1.5938480 -0.0126807 0.2378674 0.1261755 1.4197056 2 Li 1.2731772 -0.0593090 -0.1022544 -0.0658852 1.5938480 -0.0126807 0.2378674 0.1261755 1.4197056 3 Li 1.4594696 0.1734412 0.0621090 0.1668650 1.4075556 -0.0822146 -0.2282049 0.1429114 1.4197056 4 Li 1.5678910 -0.1042678 0.0401454 -0.1108441 1.2991342 0.0948953 -0.0096625 -0.2690870 1.4197056 5 Li 1.4594696 0.1734412 0.0621090 0.1668650 1.4075556 -0.0822146 -0.2282049 0.1429114 1.4197056 6 Li 1.5678910 -0.1042678 0.0401454 -0.1108441 1.2991342 0.0948953 -0.0096625 -0.2690870 1.4197056 7 S -1.9679326 0.2785365 0.5010846 0.2882019 -3.4752247 0.1731476 0.5923497 0.4333064 -2.0990176 8 S -3.3438066 0.5061593 -0.1005921 0.5158248 -2.0993507 -0.5205258 0.0790795 -0.7296431 -2.0990176 9 S -2.8529968 -0.7991940 -0.4004925 -0.7895285 -2.5901606 0.3473782 -0.6714292 0.2963367 -2.0990176 10 S -2.8529968 -0.7991940 -0.4004925 -0.7895285 -2.5901606 0.3473782 -0.6714292 0.2963367 -2.0990176 11 S -1.9679326 0.2785365 0.5010846 0.2882019 -3.4752247 0.1731476 0.5923497 0.4333064 -2.0990176 12 S -3.3438066 0.5061593 -0.1005921 0.5158248 -2.0993507 -0.5205258 0.0790795 -0.7296431 -2.0990176 13 S -2.7924167 -1.1496385 -0.7194084 -1.2153926 -2.9177102 0.4089569 -0.7225139 0.7688752 -1.8087014 14 S -1.8622983 0.6783885 0.7138713 0.6126344 -3.8478286 0.4185475 1.0271224 0.2412778 -1.8087014 15 S -3.9104753 0.5698812 0.0055372 0.5041271 -1.7996515 -0.8275044 -0.3046085 -1.0101530 -1.8087014 16 S -2.7924167 -1.1496385 -0.7194084 -1.2153926 -2.9177102 0.4089569 -0.7225139 0.7688752 -1.8087014 17 S -1.8622983 0.6783885 0.7138713 0.6126344 -3.8478286 0.4185475 1.0271224 0.2412778 -1.8087014 18 S -3.9104753 0.5698812 0.0055372 0.5041271 -1.7996515 -0.8275044 -0.3046085 -1.0101530 -1.8087014 19 Sb 3.4803164 0.4267605 -1.5831600 0.4894253 4.8059426 -0.6601482 -0.2933732 -0.2437146 2.4880134 20 Sb 4.8712561 0.3136341 1.3632851 0.3762989 3.4150028 -1.0409827 0.3577496 -0.1322113 2.4880134 21 Sb 4.0778159 -0.8343919 0.2198749 -0.7717270 4.2084430 1.7011309 -0.0643764 0.3759259 2.4880134 22 Sb 3.4803164 0.4267605 -1.5831600 0.4894253 4.8059426 -0.6601482 -0.2933732 -0.2437146 2.4880134 23 Sb 4.8712561 0.3136341 1.3632851 0.3762989 3.4150028 -1.0409827 0.3577496 -0.1322113 2.4880134 24 Sb 4.0778159 -0.8343919 0.2198749 -0.7717270 4.2084430 1.7011309 -0.0643764 0.3759259 2.4880134 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2640 Number of blocks in projector: 1184 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1184 Use submatrix version of eigh solver. (1) Block: 500 / 1184 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1000 / 1184 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1184 / 1184 (1) 177 eigenvectors found. (1) Complementary block size: 37 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1152 / 1152 (1) 144 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2640, 2605), data: False |-- (304, 300), data: True |-- (1152, 1136), data: False |-- (1152, 24), data: (1152, 40) @ (40, 24) |-- (152, 144), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 10), data: (500, 26) @ (26, 10) |-- (250, 236), data: True |-- (250, 238), data: True |-- (1184, 1169), data: False |-- (1184, 22), data: (1184, 37) @ (37, 22) |-- (184, 177), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.018 Solver_block: 100 / 480 - Time: 0.945 Solver_block: 200 / 480 - Time: 0.842 Solver_block: 300 / 480 - Time: 0.838 Solver_block: 400 / 480 - Time: 0.843 Solver_block: 480 / 480 - Time: 0.703 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.290 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2640 Number of blocks in projector: 1184 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1184 Use submatrix version of eigh solver. (1) Block: 500 / 1184 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1000 / 1184 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1184 / 1184 (1) 177 eigenvectors found. (1) Complementary block size: 37 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1152 / 1152 (1) 144 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2640, 2605), data: False |-- (304, 300), data: True |-- (1152, 1136), data: False |-- (1152, 24), data: (1152, 40) @ (40, 24) |-- (152, 144), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 10), data: (500, 26) @ (26, 10) |-- (250, 236), data: True |-- (250, 238), data: True |-- (1184, 1169), data: False |-- (1184, 22), data: (1184, 37) @ (37, 22) |-- (184, 177), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:45:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:45:15]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.891514924445973 3.978817996753198 3.032513029999997 b -6.891514924445960 3.978817996753198 3.032513029999997 c -0.000000000000000 -7.957635993506396 3.032513029999997 Atomic positions (fractional): 1 Li 0.91408033301084 0.75594091352356 0.30830617618484 6.941 2 Li 0.08591966698916 0.24405908647644 0.69169382381516 6.941 3 Li 0.69169382381516 0.08591966698916 0.24405908647644 6.941 4 Li 0.24405908647644 0.69169382381516 0.08591966698916 6.941 5 Li 0.30830617618484 0.91408033301084 0.75594091352356 6.941 6 Li 0.75594091352356 0.30830617618485 0.91408033301084 6.941 7 S 0.41612355281026 0.26117987549973 0.84118796215204 32.065 8 S 0.26117987549972 0.84118796215204 0.41612355281026 32.065 9 S 0.15881203784796 0.58387644718974 0.73882012450028 32.065 10 S 0.84118796215204 0.41612355281027 0.26117987549972 32.065 11 S 0.58387644718974 0.73882012450028 0.15881203784796 32.065 12 S 0.73882012450028 0.15881203784796 0.58387644718974 32.065 13 S 0.13252503154775 0.36247565869100 0.05400529906721 32.065 14 S 0.36247565869100 0.05400529906721 0.13252503154775 32.065 15 S 0.05400529906721 0.13252503154776 0.36247565869100 32.065 16 S 0.86747496845225 0.63752434130900 0.94599470093279 32.065 17 S 0.63752434130900 0.94599470093279 0.86747496845225 32.065 18 S 0.94599470093279 0.86747496845225 0.63752434130900 32.065 19 Sb 0.84583423264422 0.55318340268145 0.61654904189554 121.760 20 Sb 0.61654904189554 0.84583423264422 0.55318340268145 121.760 21 Sb 0.55318340268145 0.61654904189555 0.84583423264422 121.760 22 Sb 0.15416576735578 0.44681659731855 0.38345095810446 121.760 23 Sb 0.38345095810446 0.15416576735578 0.44681659731855 121.760 24 Sb 0.44681659731855 0.38345095810446 0.15416576735578 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.783029848891934 0.000000000000000 0.000000000000000 b -6.891514924445967 11.936453990259606 0.000000000000000 c 0.000000000000000 0.000000000000000 18.195078179999999 Atomic positions (fractional): 1 Li 0.25463785877109 0.35113629805490 0.32972123711987 6.941 > 1 2 Li 0.25463785877109 0.35113629805490 0.82972123711987 6.941 > 1 3 Li 0.74536214122891 0.64886370194510 0.17027876288013 6.941 > 3 4 Li 0.74536214122891 0.64886370194510 0.67027876288013 6.941 > 3 5 Li 0.35113629805490 0.09649843928382 0.17027876288013 6.941 > 5 6 Li 0.35113629805490 0.09649843928382 0.67027876288013 6.941 > 5 7 Li 0.90350156071619 0.25463785877109 0.17027876288013 6.941 > 7 8 Li 0.90350156071619 0.25463785877109 0.67027876288013 6.941 > 7 9 Li 0.64886370194510 0.90350156071619 0.32972123711987 6.941 > 9 10 Li 0.64886370194510 0.90350156071619 0.82972123711987 6.941 > 9 11 Li 0.09649843928382 0.74536214122891 0.32972123711987 6.941 > 11 12 Li 0.09649843928382 0.74536214122891 0.82972123711987 6.941 > 11 13 Li 0.92130452543776 0.68446963138824 0.49638790378654 6.941 > 1 14 Li 0.92130452543776 0.68446963138824 0.99638790378654 6.941 > 1 15 Li 0.41202880789558 0.98219703527843 0.33694542954679 6.941 > 3 16 Li 0.41202880789558 0.98219703527843 0.83694542954679 6.941 > 3 17 Li 0.01780296472157 0.42983177261715 0.33694542954679 6.941 > 5 18 Li 0.01780296472157 0.42983177261715 0.83694542954679 6.941 > 5 19 Li 0.57016822738285 0.58797119210442 0.33694542954679 6.941 > 7 20 Li 0.57016822738285 0.58797119210442 0.83694542954679 6.941 > 7 21 Li 0.31553036861176 0.23683489404952 0.49638790378654 6.941 > 9 22 Li 0.31553036861176 0.23683489404952 0.99638790378654 6.941 > 9 23 Li 0.76316510595048 0.07869547456224 0.49638790378654 6.941 > 11 24 Li 0.76316510595048 0.07869547456224 0.99638790378654 6.941 > 11 25 Li 0.58797119210442 0.01780296472157 0.16305457045321 6.941 > 1 26 Li 0.58797119210442 0.01780296472157 0.66305457045321 6.941 > 1 27 Li 0.07869547456224 0.31553036861176 0.00361209621346 6.941 > 3 28 Li 0.07869547456224 0.31553036861176 0.50361209621346 6.941 > 3 29 Li 0.68446963138824 0.76316510595048 0.00361209621346 6.941 > 5 30 Li 0.68446963138824 0.76316510595048 0.50361209621346 6.941 > 5 31 Li 0.23683489404952 0.92130452543776 0.00361209621346 6.941 > 7 32 Li 0.23683489404952 0.92130452543776 0.50361209621346 6.941 > 7 33 Li 0.98219703527843 0.57016822738285 0.16305457045321 6.941 > 9 34 Li 0.98219703527843 0.57016822738285 0.66305457045321 6.941 > 9 35 Li 0.42983177261715 0.41202880789558 0.16305457045321 6.941 > 11 36 Li 0.42983177261715 0.41202880789558 0.66305457045321 6.941 > 11 37 S 0.90995975598959 0.66497583466864 0.25308189841034 32.065 > 37 38 S 0.90995975598959 0.66497583466864 0.75308189841034 32.065 > 37 39 S 0.75501607867905 0.09004024401041 0.25308189841034 32.065 > 39 40 S 0.75501607867905 0.09004024401041 0.75308189841034 32.065 > 39 41 S 0.66497583466864 0.75501607867905 0.24691810158966 32.065 > 41 42 S 0.66497583466864 0.75501607867905 0.74691810158966 32.065 > 41 43 S 0.33502416533136 0.24498392132095 0.25308189841034 32.065 > 43 44 S 0.33502416533136 0.24498392132095 0.75308189841034 32.065 > 43 45 S 0.09004024401041 0.33502416533136 0.24691810158966 32.065 > 45 46 S 0.09004024401041 0.33502416533136 0.74691810158966 32.065 > 45 47 S 0.24498392132095 0.90995975598959 0.24691810158966 32.065 > 47 48 S 0.24498392132095 0.90995975598959 0.74691810158966 32.065 > 47 49 S 0.94952303511243 0.12899669736811 0.09150099821766 32.065 > 49 50 S 0.94952303511243 0.12899669736811 0.59150099821766 32.065 > 49 51 S 0.17947366225568 0.05047696488757 0.09150099821766 32.065 > 51 52 S 0.17947366225568 0.05047696488757 0.59150099821766 32.065 > 51 53 S 0.87100330263189 0.82052633774432 0.09150099821766 32.065 > 53 54 S 0.87100330263189 0.82052633774432 0.59150099821766 32.065 > 53 55 S 0.05047696488757 0.87100330263189 0.40849900178234 32.065 > 55 56 S 0.05047696488757 0.87100330263189 0.90849900178234 32.065 > 55 57 S 0.82052633774432 0.94952303511243 0.40849900178234 32.065 > 57 58 S 0.82052633774432 0.94952303511243 0.90849900178234 32.065 > 57 59 S 0.12899669736811 0.17947366225568 0.40849900178234 32.065 > 59 60 S 0.12899669736811 0.17947366225568 0.90849900178234 32.065 > 59 61 S 0.57662642265626 0.99830916800197 0.41974856507700 32.065 > 37 62 S 0.57662642265626 0.99830916800197 0.91974856507700 32.065 > 37 63 S 0.42168274534571 0.42337357734374 0.41974856507700 32.065 > 39 64 S 0.42168274534571 0.42337357734374 0.91974856507700 32.065 > 39 65 S 0.33164250133530 0.08834941201238 0.41358476825633 32.065 > 41 66 S 0.33164250133530 0.08834941201238 0.91358476825633 32.065 > 41 67 S 0.00169083199803 0.57831725465428 0.41974856507700 32.065 > 43 68 S 0.00169083199803 0.57831725465428 0.91974856507700 32.065 > 43 69 S 0.75670691067708 0.66835749866470 0.41358476825633 32.065 > 45 70 S 0.75670691067708 0.66835749866470 0.91358476825633 32.065 > 45 71 S 0.91165058798762 0.24329308932292 0.41358476825633 32.065 > 47 72 S 0.91165058798762 0.24329308932292 0.91358476825633 32.065 > 47 73 S 0.61618970177910 0.46233003070144 0.25816766488433 32.065 > 49 74 S 0.61618970177910 0.46233003070144 0.75816766488433 32.065 > 49 75 S 0.84614032892235 0.38381029822090 0.25816766488433 32.065 > 51 76 S 0.84614032892235 0.38381029822090 0.75816766488433 32.065 > 51 77 S 0.53766996929856 0.15385967107765 0.25816766488433 32.065 > 53 78 S 0.53766996929856 0.15385967107765 0.75816766488433 32.065 > 53 79 S 0.71714363155424 0.20433663596522 0.07516566844900 32.065 > 55 80 S 0.71714363155424 0.20433663596522 0.57516566844900 32.065 > 55 81 S 0.48719300441099 0.28285636844576 0.07516566844900 32.065 > 57 82 S 0.48719300441099 0.28285636844576 0.57516566844900 32.065 > 57 83 S 0.79566336403478 0.51280699558901 0.07516566844900 32.065 > 59 84 S 0.79566336403478 0.51280699558901 0.57516566844900 32.065 > 59 85 S 0.24329308932292 0.33164250133530 0.08641523174367 32.065 > 37 86 S 0.24329308932292 0.33164250133530 0.58641523174367 32.065 > 37 87 S 0.08834941201238 0.75670691067708 0.08641523174367 32.065 > 39 88 S 0.08834941201238 0.75670691067708 0.58641523174367 32.065 > 39 89 S 0.99830916800197 0.42168274534571 0.08025143492300 32.065 > 41 90 S 0.99830916800197 0.42168274534571 0.58025143492300 32.065 > 41 91 S 0.66835749866470 0.91165058798762 0.08641523174367 32.065 > 43 92 S 0.66835749866470 0.91165058798762 0.58641523174367 32.065 > 43 93 S 0.42337357734374 0.00169083199803 0.08025143492300 32.065 > 45 94 S 0.42337357734374 0.00169083199803 0.58025143492300 32.065 > 45 95 S 0.57831725465428 0.57662642265626 0.08025143492300 32.065 > 47 96 S 0.57831725465428 0.57662642265626 0.58025143492300 32.065 > 47 97 S 0.28285636844576 0.79566336403478 0.42483433155100 32.065 > 49 98 S 0.28285636844576 0.79566336403478 0.92483433155100 32.065 > 49 99 S 0.51280699558901 0.71714363155424 0.42483433155100 32.065 > 51 100 S 0.51280699558901 0.71714363155424 0.92483433155100 32.065 > 51 101 S 0.20433663596522 0.48719300441099 0.42483433155100 32.065 > 53 102 S 0.20433663596522 0.48719300441099 0.92483433155100 32.065 > 53 103 S 0.38381029822090 0.53766996929856 0.24183233511567 32.065 > 55 104 S 0.38381029822090 0.53766996929856 0.74183233511567 32.065 > 55 105 S 0.15385967107765 0.61618970177910 0.24183233511567 32.065 > 57 106 S 0.15385967107765 0.61618970177910 0.74183233511567 32.065 > 57 107 S 0.46233003070144 0.84614032892235 0.24183233511567 32.065 > 59 108 S 0.46233003070144 0.84614032892235 0.74183233511567 32.065 > 59 109 Sb 0.17397867357048 0.05530651717819 0.33592777953687 121.760 > 109 110 Sb 0.17397867357048 0.05530651717819 0.83592777953687 121.760 > 109 111 Sb 0.94469348282180 0.11867215639229 0.33592777953687 121.760 > 111 112 Sb 0.94469348282180 0.11867215639229 0.83592777953687 121.760 > 111 113 Sb 0.88132784360771 0.82602132642952 0.33592777953687 121.760 > 113 114 Sb 0.88132784360771 0.82602132642952 0.83592777953687 121.760 > 113 115 Sb 0.82602132642952 0.94469348282180 0.16407222046313 121.760 > 115 116 Sb 0.82602132642952 0.94469348282180 0.66407222046313 121.760 > 115 117 Sb 0.05530651717819 0.88132784360771 0.16407222046313 121.760 > 117 118 Sb 0.05530651717819 0.88132784360771 0.66407222046313 121.760 > 117 119 Sb 0.11867215639229 0.17397867357048 0.16407222046313 121.760 > 119 120 Sb 0.11867215639229 0.17397867357048 0.66407222046313 121.760 > 119 121 Sb 0.84064534023715 0.38863985051153 0.00259444620354 121.760 > 109 122 Sb 0.84064534023715 0.38863985051153 0.50259444620354 121.760 > 109 123 Sb 0.61136014948847 0.45200548972562 0.00259444620354 121.760 > 111 124 Sb 0.61136014948847 0.45200548972562 0.50259444620354 121.760 > 111 125 Sb 0.54799451027438 0.15935465976285 0.00259444620354 121.760 > 113 126 Sb 0.54799451027438 0.15935465976285 0.50259444620354 121.760 > 113 127 Sb 0.49268799309618 0.27802681615514 0.33073888712980 121.760 > 115 128 Sb 0.49268799309618 0.27802681615514 0.83073888712980 121.760 > 115 129 Sb 0.72197318384486 0.21466117694105 0.33073888712980 121.760 > 117 130 Sb 0.72197318384486 0.21466117694105 0.83073888712980 121.760 > 117 131 Sb 0.78533882305895 0.50731200690381 0.33073888712980 121.760 > 119 132 Sb 0.78533882305895 0.50731200690381 0.83073888712980 121.760 > 119 133 Sb 0.50731200690381 0.72197318384486 0.16926111287020 121.760 > 109 134 Sb 0.50731200690381 0.72197318384486 0.66926111287020 121.760 > 109 135 Sb 0.27802681615514 0.78533882305895 0.16926111287020 121.760 > 111 136 Sb 0.27802681615514 0.78533882305895 0.66926111287020 121.760 > 111 137 Sb 0.21466117694105 0.49268799309618 0.16926111287020 121.760 > 113 138 Sb 0.21466117694105 0.49268799309618 0.66926111287020 121.760 > 113 139 Sb 0.15935465976285 0.61136014948847 0.49740555379646 121.760 > 115 140 Sb 0.15935465976285 0.61136014948847 0.99740555379646 121.760 > 115 141 Sb 0.38863985051153 0.54799451027438 0.49740555379646 121.760 > 117 142 Sb 0.38863985051153 0.54799451027438 0.99740555379646 121.760 > 117 143 Sb 0.45200548972562 0.84064534023715 0.49740555379646 121.760 > 119 144 Sb 0.45200548972562 0.84064534023715 0.99740555379646 121.760 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5549985 -0.0000007 0.0000000 0.0000007 10.5549985 0.0000000 0.0000000 0.0000000 8.3556250 -------------------------- Born effective charges -------------------------- 1 Li 1.2731772 -0.0593090 -0.1022544 -0.0658852 1.5938480 -0.0126807 0.2378674 0.1261755 1.4197056 2 Li 1.2731772 -0.0593090 -0.1022544 -0.0658852 1.5938480 -0.0126807 0.2378674 0.1261755 1.4197056 3 Li 1.4594696 0.1734412 0.0621090 0.1668650 1.4075556 -0.0822146 -0.2282049 0.1429114 1.4197056 4 Li 1.5678910 -0.1042678 0.0401454 -0.1108441 1.2991342 0.0948953 -0.0096625 -0.2690870 1.4197056 5 Li 1.4594696 0.1734412 0.0621090 0.1668650 1.4075556 -0.0822146 -0.2282049 0.1429114 1.4197056 6 Li 1.5678910 -0.1042678 0.0401454 -0.1108441 1.2991342 0.0948953 -0.0096625 -0.2690870 1.4197056 7 S -1.9679326 0.2785365 0.5010846 0.2882019 -3.4752247 0.1731476 0.5923497 0.4333064 -2.0990176 8 S -3.3438066 0.5061593 -0.1005921 0.5158248 -2.0993507 -0.5205258 0.0790795 -0.7296431 -2.0990176 9 S -2.8529968 -0.7991940 -0.4004925 -0.7895285 -2.5901606 0.3473782 -0.6714292 0.2963367 -2.0990176 10 S -2.8529968 -0.7991940 -0.4004925 -0.7895285 -2.5901606 0.3473782 -0.6714292 0.2963367 -2.0990176 11 S -1.9679326 0.2785365 0.5010846 0.2882019 -3.4752247 0.1731476 0.5923497 0.4333064 -2.0990176 12 S -3.3438066 0.5061593 -0.1005921 0.5158248 -2.0993507 -0.5205258 0.0790795 -0.7296431 -2.0990176 13 S -2.7924167 -1.1496385 -0.7194084 -1.2153926 -2.9177102 0.4089569 -0.7225139 0.7688752 -1.8087014 14 S -1.8622983 0.6783885 0.7138713 0.6126344 -3.8478286 0.4185475 1.0271224 0.2412778 -1.8087014 15 S -3.9104753 0.5698812 0.0055372 0.5041271 -1.7996515 -0.8275044 -0.3046085 -1.0101530 -1.8087014 16 S -2.7924167 -1.1496385 -0.7194084 -1.2153926 -2.9177102 0.4089569 -0.7225139 0.7688752 -1.8087014 17 S -1.8622983 0.6783885 0.7138713 0.6126344 -3.8478286 0.4185475 1.0271224 0.2412778 -1.8087014 18 S -3.9104753 0.5698812 0.0055372 0.5041271 -1.7996515 -0.8275044 -0.3046085 -1.0101530 -1.8087014 19 Sb 3.4803164 0.4267605 -1.5831600 0.4894253 4.8059426 -0.6601482 -0.2933732 -0.2437146 2.4880134 20 Sb 4.8712561 0.3136341 1.3632851 0.3762989 3.4150028 -1.0409827 0.3577496 -0.1322113 2.4880134 21 Sb 4.0778159 -0.8343919 0.2198749 -0.7717270 4.2084430 1.7011309 -0.0643764 0.3759259 2.4880134 22 Sb 3.4803164 0.4267605 -1.5831600 0.4894253 4.8059426 -0.6601482 -0.2933732 -0.2437146 2.4880134 23 Sb 4.8712561 0.3136341 1.3632851 0.3762989 3.4150028 -1.0409827 0.3577496 -0.1322113 2.4880134 24 Sb 4.0778159 -0.8343919 0.2198749 -0.7717270 4.2084430 1.7011309 -0.0643764 0.3759259 2.4880134 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:45:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:45:39]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.891514924445973 3.978817996753198 3.032513029999997 b -6.891514924445960 3.978817996753198 3.032513029999997 c -0.000000000000000 -7.957635993506396 3.032513029999997 Atomic positions (fractional): 1 Li 0.91408033301084 0.75594091352356 0.30830617618484 6.941 2 Li 0.08591966698916 0.24405908647644 0.69169382381516 6.941 3 Li 0.69169382381516 0.08591966698916 0.24405908647644 6.941 4 Li 0.24405908647644 0.69169382381516 0.08591966698916 6.941 5 Li 0.30830617618484 0.91408033301084 0.75594091352356 6.941 6 Li 0.75594091352356 0.30830617618485 0.91408033301084 6.941 7 S 0.41612355281026 0.26117987549973 0.84118796215204 32.065 8 S 0.26117987549972 0.84118796215204 0.41612355281026 32.065 9 S 0.15881203784796 0.58387644718974 0.73882012450028 32.065 10 S 0.84118796215204 0.41612355281027 0.26117987549972 32.065 11 S 0.58387644718974 0.73882012450028 0.15881203784796 32.065 12 S 0.73882012450028 0.15881203784796 0.58387644718974 32.065 13 S 0.13252503154775 0.36247565869100 0.05400529906721 32.065 14 S 0.36247565869100 0.05400529906721 0.13252503154775 32.065 15 S 0.05400529906721 0.13252503154776 0.36247565869100 32.065 16 S 0.86747496845225 0.63752434130900 0.94599470093279 32.065 17 S 0.63752434130900 0.94599470093279 0.86747496845225 32.065 18 S 0.94599470093279 0.86747496845225 0.63752434130900 32.065 19 Sb 0.84583423264422 0.55318340268145 0.61654904189554 121.760 20 Sb 0.61654904189554 0.84583423264422 0.55318340268145 121.760 21 Sb 0.55318340268145 0.61654904189555 0.84583423264422 121.760 22 Sb 0.15416576735578 0.44681659731855 0.38345095810446 121.760 23 Sb 0.38345095810446 0.15416576735578 0.44681659731855 121.760 24 Sb 0.44681659731855 0.38345095810446 0.15416576735578 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.783029848891934 0.000000000000000 0.000000000000000 b -6.891514924445967 11.936453990259606 0.000000000000000 c 0.000000000000000 0.000000000000000 18.195078179999999 Atomic positions (fractional): 1 Li 0.25463785877109 0.35113629805490 0.32972123711987 6.941 > 1 2 Li 0.25463785877109 0.35113629805490 0.82972123711987 6.941 > 1 3 Li 0.74536214122891 0.64886370194510 0.17027876288013 6.941 > 3 4 Li 0.74536214122891 0.64886370194510 0.67027876288013 6.941 > 3 5 Li 0.35113629805490 0.09649843928382 0.17027876288013 6.941 > 5 6 Li 0.35113629805490 0.09649843928382 0.67027876288013 6.941 > 5 7 Li 0.90350156071619 0.25463785877109 0.17027876288013 6.941 > 7 8 Li 0.90350156071619 0.25463785877109 0.67027876288013 6.941 > 7 9 Li 0.64886370194510 0.90350156071619 0.32972123711987 6.941 > 9 10 Li 0.64886370194510 0.90350156071619 0.82972123711987 6.941 > 9 11 Li 0.09649843928382 0.74536214122891 0.32972123711987 6.941 > 11 12 Li 0.09649843928382 0.74536214122891 0.82972123711987 6.941 > 11 13 Li 0.92130452543776 0.68446963138824 0.49638790378654 6.941 > 1 14 Li 0.92130452543776 0.68446963138824 0.99638790378654 6.941 > 1 15 Li 0.41202880789558 0.98219703527843 0.33694542954679 6.941 > 3 16 Li 0.41202880789558 0.98219703527843 0.83694542954679 6.941 > 3 17 Li 0.01780296472157 0.42983177261715 0.33694542954679 6.941 > 5 18 Li 0.01780296472157 0.42983177261715 0.83694542954679 6.941 > 5 19 Li 0.57016822738285 0.58797119210442 0.33694542954679 6.941 > 7 20 Li 0.57016822738285 0.58797119210442 0.83694542954679 6.941 > 7 21 Li 0.31553036861176 0.23683489404952 0.49638790378654 6.941 > 9 22 Li 0.31553036861176 0.23683489404952 0.99638790378654 6.941 > 9 23 Li 0.76316510595048 0.07869547456224 0.49638790378654 6.941 > 11 24 Li 0.76316510595048 0.07869547456224 0.99638790378654 6.941 > 11 25 Li 0.58797119210442 0.01780296472157 0.16305457045321 6.941 > 1 26 Li 0.58797119210442 0.01780296472157 0.66305457045321 6.941 > 1 27 Li 0.07869547456224 0.31553036861176 0.00361209621346 6.941 > 3 28 Li 0.07869547456224 0.31553036861176 0.50361209621346 6.941 > 3 29 Li 0.68446963138824 0.76316510595048 0.00361209621346 6.941 > 5 30 Li 0.68446963138824 0.76316510595048 0.50361209621346 6.941 > 5 31 Li 0.23683489404952 0.92130452543776 0.00361209621346 6.941 > 7 32 Li 0.23683489404952 0.92130452543776 0.50361209621346 6.941 > 7 33 Li 0.98219703527843 0.57016822738285 0.16305457045321 6.941 > 9 34 Li 0.98219703527843 0.57016822738285 0.66305457045321 6.941 > 9 35 Li 0.42983177261715 0.41202880789558 0.16305457045321 6.941 > 11 36 Li 0.42983177261715 0.41202880789558 0.66305457045321 6.941 > 11 37 S 0.90995975598959 0.66497583466864 0.25308189841034 32.065 > 37 38 S 0.90995975598959 0.66497583466864 0.75308189841034 32.065 > 37 39 S 0.75501607867905 0.09004024401041 0.25308189841034 32.065 > 39 40 S 0.75501607867905 0.09004024401041 0.75308189841034 32.065 > 39 41 S 0.66497583466864 0.75501607867905 0.24691810158966 32.065 > 41 42 S 0.66497583466864 0.75501607867905 0.74691810158966 32.065 > 41 43 S 0.33502416533136 0.24498392132095 0.25308189841034 32.065 > 43 44 S 0.33502416533136 0.24498392132095 0.75308189841034 32.065 > 43 45 S 0.09004024401041 0.33502416533136 0.24691810158966 32.065 > 45 46 S 0.09004024401041 0.33502416533136 0.74691810158966 32.065 > 45 47 S 0.24498392132095 0.90995975598959 0.24691810158966 32.065 > 47 48 S 0.24498392132095 0.90995975598959 0.74691810158966 32.065 > 47 49 S 0.94952303511243 0.12899669736811 0.09150099821766 32.065 > 49 50 S 0.94952303511243 0.12899669736811 0.59150099821766 32.065 > 49 51 S 0.17947366225568 0.05047696488757 0.09150099821766 32.065 > 51 52 S 0.17947366225568 0.05047696488757 0.59150099821766 32.065 > 51 53 S 0.87100330263189 0.82052633774432 0.09150099821766 32.065 > 53 54 S 0.87100330263189 0.82052633774432 0.59150099821766 32.065 > 53 55 S 0.05047696488757 0.87100330263189 0.40849900178234 32.065 > 55 56 S 0.05047696488757 0.87100330263189 0.90849900178234 32.065 > 55 57 S 0.82052633774432 0.94952303511243 0.40849900178234 32.065 > 57 58 S 0.82052633774432 0.94952303511243 0.90849900178234 32.065 > 57 59 S 0.12899669736811 0.17947366225568 0.40849900178234 32.065 > 59 60 S 0.12899669736811 0.17947366225568 0.90849900178234 32.065 > 59 61 S 0.57662642265626 0.99830916800197 0.41974856507700 32.065 > 37 62 S 0.57662642265626 0.99830916800197 0.91974856507700 32.065 > 37 63 S 0.42168274534571 0.42337357734374 0.41974856507700 32.065 > 39 64 S 0.42168274534571 0.42337357734374 0.91974856507700 32.065 > 39 65 S 0.33164250133530 0.08834941201238 0.41358476825633 32.065 > 41 66 S 0.33164250133530 0.08834941201238 0.91358476825633 32.065 > 41 67 S 0.00169083199803 0.57831725465428 0.41974856507700 32.065 > 43 68 S 0.00169083199803 0.57831725465428 0.91974856507700 32.065 > 43 69 S 0.75670691067708 0.66835749866470 0.41358476825633 32.065 > 45 70 S 0.75670691067708 0.66835749866470 0.91358476825633 32.065 > 45 71 S 0.91165058798762 0.24329308932292 0.41358476825633 32.065 > 47 72 S 0.91165058798762 0.24329308932292 0.91358476825633 32.065 > 47 73 S 0.61618970177910 0.46233003070144 0.25816766488433 32.065 > 49 74 S 0.61618970177910 0.46233003070144 0.75816766488433 32.065 > 49 75 S 0.84614032892235 0.38381029822090 0.25816766488433 32.065 > 51 76 S 0.84614032892235 0.38381029822090 0.75816766488433 32.065 > 51 77 S 0.53766996929856 0.15385967107765 0.25816766488433 32.065 > 53 78 S 0.53766996929856 0.15385967107765 0.75816766488433 32.065 > 53 79 S 0.71714363155424 0.20433663596522 0.07516566844900 32.065 > 55 80 S 0.71714363155424 0.20433663596522 0.57516566844900 32.065 > 55 81 S 0.48719300441099 0.28285636844576 0.07516566844900 32.065 > 57 82 S 0.48719300441099 0.28285636844576 0.57516566844900 32.065 > 57 83 S 0.79566336403478 0.51280699558901 0.07516566844900 32.065 > 59 84 S 0.79566336403478 0.51280699558901 0.57516566844900 32.065 > 59 85 S 0.24329308932292 0.33164250133530 0.08641523174367 32.065 > 37 86 S 0.24329308932292 0.33164250133530 0.58641523174367 32.065 > 37 87 S 0.08834941201238 0.75670691067708 0.08641523174367 32.065 > 39 88 S 0.08834941201238 0.75670691067708 0.58641523174367 32.065 > 39 89 S 0.99830916800197 0.42168274534571 0.08025143492300 32.065 > 41 90 S 0.99830916800197 0.42168274534571 0.58025143492300 32.065 > 41 91 S 0.66835749866470 0.91165058798762 0.08641523174367 32.065 > 43 92 S 0.66835749866470 0.91165058798762 0.58641523174367 32.065 > 43 93 S 0.42337357734374 0.00169083199803 0.08025143492300 32.065 > 45 94 S 0.42337357734374 0.00169083199803 0.58025143492300 32.065 > 45 95 S 0.57831725465428 0.57662642265626 0.08025143492300 32.065 > 47 96 S 0.57831725465428 0.57662642265626 0.58025143492300 32.065 > 47 97 S 0.28285636844576 0.79566336403478 0.42483433155100 32.065 > 49 98 S 0.28285636844576 0.79566336403478 0.92483433155100 32.065 > 49 99 S 0.51280699558901 0.71714363155424 0.42483433155100 32.065 > 51 100 S 0.51280699558901 0.71714363155424 0.92483433155100 32.065 > 51 101 S 0.20433663596522 0.48719300441099 0.42483433155100 32.065 > 53 102 S 0.20433663596522 0.48719300441099 0.92483433155100 32.065 > 53 103 S 0.38381029822090 0.53766996929856 0.24183233511567 32.065 > 55 104 S 0.38381029822090 0.53766996929856 0.74183233511567 32.065 > 55 105 S 0.15385967107765 0.61618970177910 0.24183233511567 32.065 > 57 106 S 0.15385967107765 0.61618970177910 0.74183233511567 32.065 > 57 107 S 0.46233003070144 0.84614032892235 0.24183233511567 32.065 > 59 108 S 0.46233003070144 0.84614032892235 0.74183233511567 32.065 > 59 109 Sb 0.17397867357048 0.05530651717819 0.33592777953687 121.760 > 109 110 Sb 0.17397867357048 0.05530651717819 0.83592777953687 121.760 > 109 111 Sb 0.94469348282180 0.11867215639229 0.33592777953687 121.760 > 111 112 Sb 0.94469348282180 0.11867215639229 0.83592777953687 121.760 > 111 113 Sb 0.88132784360771 0.82602132642952 0.33592777953687 121.760 > 113 114 Sb 0.88132784360771 0.82602132642952 0.83592777953687 121.760 > 113 115 Sb 0.82602132642952 0.94469348282180 0.16407222046313 121.760 > 115 116 Sb 0.82602132642952 0.94469348282180 0.66407222046313 121.760 > 115 117 Sb 0.05530651717819 0.88132784360771 0.16407222046313 121.760 > 117 118 Sb 0.05530651717819 0.88132784360771 0.66407222046313 121.760 > 117 119 Sb 0.11867215639229 0.17397867357048 0.16407222046313 121.760 > 119 120 Sb 0.11867215639229 0.17397867357048 0.66407222046313 121.760 > 119 121 Sb 0.84064534023715 0.38863985051153 0.00259444620354 121.760 > 109 122 Sb 0.84064534023715 0.38863985051153 0.50259444620354 121.760 > 109 123 Sb 0.61136014948847 0.45200548972562 0.00259444620354 121.760 > 111 124 Sb 0.61136014948847 0.45200548972562 0.50259444620354 121.760 > 111 125 Sb 0.54799451027438 0.15935465976285 0.00259444620354 121.760 > 113 126 Sb 0.54799451027438 0.15935465976285 0.50259444620354 121.760 > 113 127 Sb 0.49268799309618 0.27802681615514 0.33073888712980 121.760 > 115 128 Sb 0.49268799309618 0.27802681615514 0.83073888712980 121.760 > 115 129 Sb 0.72197318384486 0.21466117694105 0.33073888712980 121.760 > 117 130 Sb 0.72197318384486 0.21466117694105 0.83073888712980 121.760 > 117 131 Sb 0.78533882305895 0.50731200690381 0.33073888712980 121.760 > 119 132 Sb 0.78533882305895 0.50731200690381 0.83073888712980 121.760 > 119 133 Sb 0.50731200690381 0.72197318384486 0.16926111287020 121.760 > 109 134 Sb 0.50731200690381 0.72197318384486 0.66926111287020 121.760 > 109 135 Sb 0.27802681615514 0.78533882305895 0.16926111287020 121.760 > 111 136 Sb 0.27802681615514 0.78533882305895 0.66926111287020 121.760 > 111 137 Sb 0.21466117694105 0.49268799309618 0.16926111287020 121.760 > 113 138 Sb 0.21466117694105 0.49268799309618 0.66926111287020 121.760 > 113 139 Sb 0.15935465976285 0.61136014948847 0.49740555379646 121.760 > 115 140 Sb 0.15935465976285 0.61136014948847 0.99740555379646 121.760 > 115 141 Sb 0.38863985051153 0.54799451027438 0.49740555379646 121.760 > 117 142 Sb 0.38863985051153 0.54799451027438 0.99740555379646 121.760 > 117 143 Sb 0.45200548972562 0.84064534023715 0.49740555379646 121.760 > 119 144 Sb 0.45200548972562 0.84064534023715 0.99740555379646 121.760 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.5549985 -0.0000007 0.0000000 0.0000007 10.5549985 0.0000000 0.0000000 0.0000000 8.3556250 -------------------------- Born effective charges -------------------------- 1 Li 1.2731772 -0.0593090 -0.1022544 -0.0658852 1.5938480 -0.0126807 0.2378674 0.1261755 1.4197056 2 Li 1.2731772 -0.0593090 -0.1022544 -0.0658852 1.5938480 -0.0126807 0.2378674 0.1261755 1.4197056 3 Li 1.4594696 0.1734412 0.0621090 0.1668650 1.4075556 -0.0822146 -0.2282049 0.1429114 1.4197056 4 Li 1.5678910 -0.1042678 0.0401454 -0.1108441 1.2991342 0.0948953 -0.0096625 -0.2690870 1.4197056 5 Li 1.4594696 0.1734412 0.0621090 0.1668650 1.4075556 -0.0822146 -0.2282049 0.1429114 1.4197056 6 Li 1.5678910 -0.1042678 0.0401454 -0.1108441 1.2991342 0.0948953 -0.0096625 -0.2690870 1.4197056 7 S -1.9679326 0.2785365 0.5010846 0.2882019 -3.4752247 0.1731476 0.5923497 0.4333064 -2.0990176 8 S -3.3438066 0.5061593 -0.1005921 0.5158248 -2.0993507 -0.5205258 0.0790795 -0.7296431 -2.0990176 9 S -2.8529968 -0.7991940 -0.4004925 -0.7895285 -2.5901606 0.3473782 -0.6714292 0.2963367 -2.0990176 10 S -2.8529968 -0.7991940 -0.4004925 -0.7895285 -2.5901606 0.3473782 -0.6714292 0.2963367 -2.0990176 11 S -1.9679326 0.2785365 0.5010846 0.2882019 -3.4752247 0.1731476 0.5923497 0.4333064 -2.0990176 12 S -3.3438066 0.5061593 -0.1005921 0.5158248 -2.0993507 -0.5205258 0.0790795 -0.7296431 -2.0990176 13 S -2.7924167 -1.1496385 -0.7194084 -1.2153926 -2.9177102 0.4089569 -0.7225139 0.7688752 -1.8087014 14 S -1.8622983 0.6783885 0.7138713 0.6126344 -3.8478286 0.4185475 1.0271224 0.2412778 -1.8087014 15 S -3.9104753 0.5698812 0.0055372 0.5041271 -1.7996515 -0.8275044 -0.3046085 -1.0101530 -1.8087014 16 S -2.7924167 -1.1496385 -0.7194084 -1.2153926 -2.9177102 0.4089569 -0.7225139 0.7688752 -1.8087014 17 S -1.8622983 0.6783885 0.7138713 0.6126344 -3.8478286 0.4185475 1.0271224 0.2412778 -1.8087014 18 S -3.9104753 0.5698812 0.0055372 0.5041271 -1.7996515 -0.8275044 -0.3046085 -1.0101530 -1.8087014 19 Sb 3.4803164 0.4267605 -1.5831600 0.4894253 4.8059426 -0.6601482 -0.2933732 -0.2437146 2.4880134 20 Sb 4.8712561 0.3136341 1.3632851 0.3762989 3.4150028 -1.0409827 0.3577496 -0.1322113 2.4880134 21 Sb 4.0778159 -0.8343919 0.2198749 -0.7717270 4.2084430 1.7011309 -0.0643764 0.3759259 2.4880134 22 Sb 3.4803164 0.4267605 -1.5831600 0.4894253 4.8059426 -0.6601482 -0.2933732 -0.2437146 2.4880134 23 Sb 4.8712561 0.3136341 1.3632851 0.3762989 3.4150028 -1.0409827 0.3577496 -0.1322113 2.4880134 24 Sb 4.0778159 -0.8343919 0.2198749 -0.7717270 4.2084430 1.7011309 -0.0643764 0.3759259 2.4880134 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.52, Number of G-points: 321, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.922 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 7.101 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.243 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.589 ( 0.000 0.000 0.000) 0.000 7.589 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.851 ( 0.000 0.000 0.000) 0.000 7.851 ( 0.000 0.000 0.000) 0.000 8.270 ( 0.000 0.000 0.000) 0.000 8.590 ( 0.000 0.000 0.000) 0.000 8.590 ( 0.000 0.000 0.000) 0.000 9.007 ( 0.000 0.000 0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.366 ( 0.000 0.000 0.000) 0.000 9.366 ( 0.000 0.000 0.000) 0.000 9.472 ( 0.000 0.000 0.000) 0.000 9.595 ( 0.000 0.000 0.000) 0.000 9.650 ( 0.000 0.000 0.000) 0.000 10.034 ( 0.000 0.000 0.000) 0.000 10.034 ( 0.000 0.000 0.000) 0.000 10.165 ( 0.000 0.000 0.000) 0.000 10.165 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 8.426 7.353 16.803) 20.184 0.446 ( 14.644 7.357 15.437) 22.514 0.725 ( 25.912 13.930 22.512) 37.044 1.363 ( 1.836 0.723 -0.132) 1.978 1.694 ( -1.320 -0.592 -0.502) 1.531 1.720 ( 3.539 -1.369 -0.321) 3.808 1.871 ( -0.551 -0.398 -5.053) 5.098 1.892 ( 0.197 1.457 -2.725) 3.096 1.938 ( -0.745 -1.952 -1.351) 2.488 2.026 ( -0.417 3.260 -0.532) 3.329 2.046 ( 2.746 -1.477 0.163) 3.122 2.083 ( 3.934 2.641 0.358) 4.752 2.741 ( -4.659 1.561 -2.760) 5.636 2.788 ( -5.456 -4.714 3.382) 7.964 2.795 ( 3.860 -3.610 -1.874) 5.607 2.855 ( -3.346 5.333 2.569) 6.800 2.946 ( 3.779 0.202 2.149) 4.352 3.122 ( -3.907 -0.003 -1.309) 4.121 3.172 ( 1.755 -3.159 -3.449) 4.995 3.321 ( -1.185 -6.496 1.034) 6.684 3.390 ( -1.113 5.051 1.752) 5.461 3.574 ( 0.911 2.110 -0.534) 2.359 3.679 ( 3.446 2.057 1.943) 4.459 3.749 ( -3.014 -3.783 -0.405) 4.854 3.881 ( 5.027 -0.225 -3.107) 5.914 3.980 ( 6.779 13.208 -10.917) 18.428 4.125 ( -2.562 -1.026 2.020) 3.421 4.210 ( 5.408 -0.264 3.576) 6.489 4.344 ( -0.173 -0.009 -1.318) 1.329 4.600 ( 0.040 -0.431 -1.206) 1.281 4.641 ( 0.893 0.827 1.236) 1.735 4.739 ( 7.973 2.774 -6.782) 10.828 4.896 ( -1.488 -0.508 2.974) 3.364 5.068 ( -4.519 -2.463 0.777) 5.205 5.161 ( 1.547 2.052 -1.676) 3.068 5.216 ( 6.172 -0.038 -0.363) 6.183 6.070 ( -0.349 -1.703 -0.327) 1.769 6.106 ( 1.233 1.224 0.519) 1.813 6.143 ( 0.909 2.844 -1.982) 3.584 6.226 ( -1.150 0.841 0.523) 1.517 6.275 ( 5.261 1.406 -0.954) 5.529 6.610 ( 6.600 5.085 -13.239) 15.642 6.918 ( -0.206 -0.386 -0.032) 0.439 6.962 ( -0.142 2.449 -1.552) 2.903 6.995 ( 4.080 -0.716 -2.856) 5.032 7.075 ( -2.945 -0.381 -0.670) 3.044 7.100 ( -0.387 -2.245 -0.620) 2.361 7.137 ( -0.775 0.658 -6.768) 6.844 7.328 ( 0.474 -0.559 -0.616) 0.957 7.388 ( 1.139 -0.291 3.187) 3.396 7.513 ( 0.010 -0.468 -4.633) 4.657 7.541 ( 0.883 2.359 -3.638) 4.425 7.622 ( -2.491 -0.462 3.645) 4.439 7.697 ( 0.797 1.307 1.352) 2.043 7.734 ( 7.605 1.287 1.738) 7.906 7.887 ( 0.840 2.432 2.617) 3.670 7.921 ( 6.950 3.963 -3.918) 8.909 8.515 ( -7.344 1.593 -4.105) 8.563 8.585 ( 2.910 -3.205 -1.226) 4.499 8.809 ( 2.894 -0.634 2.020) 3.586 9.068 ( -3.707 -7.122 2.919) 8.543 9.133 ( -0.881 2.797 -0.450) 2.967 9.327 ( -3.216 1.617 -1.969) 4.103 9.392 ( -0.446 1.488 1.210) 1.969 9.465 ( 4.611 0.319 -3.515) 5.806 9.522 ( 3.513 2.458 -0.590) 4.328 9.636 ( 3.070 1.540 2.038) 3.994 10.001 ( -3.090 -0.557 -0.870) 3.258 10.020 ( -3.802 -2.949 2.188) 5.286 10.067 ( -4.981 -5.065 5.672) 9.090 10.191 ( 0.296 2.982 1.635) 3.414 10.425 ( -0.088 -1.324 1.806) 2.241 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 7.446 6.072 15.276) 18.047 0.864 ( 12.576 7.688 13.564) 20.031 1.359 ( 6.588 1.819 6.017) 9.106 1.391 ( 17.184 7.756 10.204) 21.438 1.640 ( -3.648 -1.393 -2.369) 4.567 1.723 ( 1.079 -1.963 -1.282) 2.581 1.804 ( 1.153 0.677 -4.484) 4.679 1.863 ( 2.585 -3.272 -1.843) 4.559 1.914 ( 1.990 3.216 -1.308) 4.002 2.020 ( -1.855 3.312 -1.147) 3.966 2.064 ( 2.487 -1.636 -0.127) 2.979 2.153 ( 4.095 3.163 0.531) 5.202 2.611 ( -9.494 -1.993 -4.171) 10.560 2.766 ( -4.482 -1.200 2.935) 5.490 2.799 ( 4.308 -4.082 0.019) 5.935 2.886 ( -2.211 3.316 1.476) 4.250 3.014 ( 1.552 1.419 0.929) 2.299 3.042 ( -3.793 -1.313 -2.388) 4.671 3.143 ( 1.792 -1.789 -0.189) 2.539 3.298 ( 1.632 -7.548 1.294) 7.830 3.407 ( -3.474 6.512 -1.253) 7.486 3.594 ( 0.297 1.909 0.904) 2.133 3.698 ( -2.918 -1.661 -0.270) 3.368 3.753 ( 3.248 1.418 0.058) 3.544 3.858 ( 4.405 -2.011 -3.674) 6.078 3.989 ( 5.003 11.795 -5.560) 13.967 4.118 ( -3.886 -2.949 2.744) 5.597 4.268 ( 0.094 -2.381 -0.213) 2.392 4.322 ( -0.162 -0.188 0.291) 0.382 4.562 ( -0.860 -0.625 -2.463) 2.683 4.700 ( 2.612 -0.308 2.275) 3.478 4.761 ( 2.239 0.797 2.040) 3.132 4.878 ( -4.381 -0.332 0.922) 4.489 5.068 ( 2.289 -3.329 0.807) 4.120 5.152 ( -0.818 1.186 -1.659) 2.198 5.306 ( 9.326 4.412 0.580) 10.333 6.051 ( 0.373 -1.553 -0.354) 1.636 6.118 ( 0.201 1.512 -1.416) 2.081 6.158 ( 0.021 1.060 0.916) 1.402 6.236 ( -0.788 0.952 1.484) 1.931 6.281 ( 0.491 0.038 -2.682) 2.727 6.486 ( -1.759 0.246 -6.453) 6.693 6.920 ( -0.840 -0.528 -0.406) 1.072 6.958 ( 1.661 1.456 -1.512) 2.677 6.977 ( -0.798 -0.970 -1.662) 2.084 7.014 ( -0.609 -2.711 -1.562) 3.188 7.055 ( 0.143 2.052 -1.283) 2.424 7.091 ( 0.125 -0.890 -0.413) 0.989 7.298 ( -2.267 -1.815 -0.817) 3.017 7.408 ( -1.688 -1.300 0.436) 2.175 7.476 ( 2.626 2.105 -2.249) 4.048 7.534 ( 1.868 1.270 -0.993) 2.468 7.657 ( -1.000 0.472 2.985) 3.183 7.745 ( 1.880 0.914 2.228) 3.055 7.839 ( 4.119 -0.905 2.937) 5.139 7.942 ( 0.336 3.453 -0.656) 3.531 7.981 ( 1.790 1.214 5.073) 5.515 8.359 ( -6.321 1.193 -6.935) 9.459 8.581 ( 3.662 -3.953 -0.601) 5.422 8.840 ( 2.666 0.726 -1.945) 3.379 9.027 ( -2.975 -4.221 0.428) 5.182 9.152 ( 1.871 1.227 0.657) 2.332 9.276 ( -1.957 2.147 -2.562) 3.874 9.398 ( -2.800 0.620 1.540) 3.255 9.435 ( 2.194 0.793 -4.551) 5.114 9.604 ( 4.716 1.557 2.737) 5.670 9.711 ( 3.220 2.464 1.285) 4.253 9.949 ( -2.383 -0.932 -1.380) 2.908 9.997 ( -2.770 -2.159 1.314) 3.750 10.064 ( -1.305 -1.986 0.934) 2.553 10.244 ( 0.532 2.784 1.902) 3.413 10.442 ( 0.379 -1.260 0.880) 1.582 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 4.576 4.981 10.995) 12.909 1.193 ( 7.281 5.040 7.867) 11.845 1.312 ( -0.652 -3.547 -4.666) 5.897 1.543 ( -3.272 -2.525 -2.908) 5.053 1.629 ( 0.680 -0.671 -1.152) 1.496 1.709 ( -1.834 -0.116 -3.539) 3.988 1.865 ( 4.623 -0.573 2.765) 5.417 1.944 ( 2.631 1.072 0.327) 2.860 1.951 ( 8.843 6.801 5.573) 12.470 2.002 ( 1.082 1.239 0.211) 1.658 2.077 ( 2.395 -1.382 0.922) 2.915 2.206 ( 1.255 2.551 -0.242) 2.853 2.404 ( -11.127 -3.753 -5.113) 12.808 2.762 ( -1.375 -0.422 0.910) 1.702 2.836 ( 3.153 -1.808 1.090) 3.795 2.896 ( -1.092 0.758 1.603) 2.082 2.958 ( -2.215 -1.409 -3.509) 4.382 3.027 ( -1.041 1.323 0.499) 1.756 3.168 ( 1.942 -0.075 0.324) 1.970 3.311 ( 4.320 -7.445 2.119) 8.865 3.365 ( -5.418 7.802 -2.818) 9.908 3.628 ( 0.799 0.306 1.109) 1.401 3.647 ( -2.572 -0.739 -0.520) 2.726 3.777 ( 0.914 0.719 -0.182) 1.177 3.844 ( 2.460 -1.095 -1.793) 3.235 4.023 ( 2.149 5.575 -2.630) 6.528 4.108 ( -1.781 -1.432 2.164) 3.148 4.226 ( -1.041 -2.414 -0.825) 2.755 4.332 ( -0.004 -0.415 0.510) 0.657 4.516 ( -0.934 -0.045 -1.218) 1.536 4.742 ( 1.640 -0.789 0.953) 2.055 4.815 ( -0.636 0.057 1.842) 1.950 4.877 ( -0.258 1.118 1.111) 1.597 5.072 ( 2.111 -1.929 -0.992) 3.027 5.118 ( -1.491 0.246 -0.651) 1.646 5.433 ( 4.622 2.996 1.231) 5.644 6.056 ( 1.308 -0.299 0.686) 1.507 6.089 ( -1.445 0.015 -1.335) 1.967 6.170 ( 0.043 -0.058 -0.391) 0.398 6.234 ( -0.908 -0.460 -1.174) 1.554 6.258 ( -0.009 0.945 0.628) 1.134 6.403 ( -1.160 -0.120 -1.835) 2.174 6.854 ( -1.649 -1.199 -1.786) 2.710 6.946 ( -0.874 -0.592 -0.970) 1.433 6.980 ( 1.578 0.314 0.297) 1.636 7.001 ( 0.276 -0.788 0.013) 0.835 7.060 ( -0.421 1.589 -0.093) 1.646 7.102 ( 1.183 0.016 0.591) 1.323 7.255 ( -1.238 -0.704 -0.641) 1.562 7.393 ( -0.839 -0.328 0.205) 0.923 7.493 ( 2.416 1.174 -0.856) 2.819 7.539 ( -0.260 -0.081 0.052) 0.277 7.691 ( -0.065 0.436 1.272) 1.346 7.812 ( 2.833 0.306 2.101) 3.540 7.885 ( -0.469 -0.144 0.392) 0.628 7.935 ( -0.696 0.446 -0.370) 0.905 8.093 ( 0.677 0.113 6.399) 6.435 8.207 ( -2.257 1.287 -7.166) 7.623 8.600 ( 2.328 -1.928 0.769) 3.119 8.822 ( 0.514 0.240 -2.050) 2.127 8.981 ( -1.895 -1.141 -0.285) 2.231 9.186 ( 1.615 -0.004 0.333) 1.649 9.237 ( -0.764 0.845 -1.292) 1.723 9.388 ( -1.348 0.073 -0.255) 1.374 9.409 ( 0.400 0.678 -0.720) 1.067 9.687 ( 2.455 0.720 1.391) 2.912 9.762 ( 1.550 1.346 0.343) 2.081 9.907 ( -1.396 -0.641 -0.495) 1.613 9.980 ( -0.856 -0.821 0.149) 1.196 10.053 ( -0.537 -0.599 0.077) 0.808 10.284 ( 0.269 1.103 0.828) 1.405 10.445 ( 0.030 -0.628 0.159) 0.648 ======================= Grid point 8 (5/60) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.117 2.392 19.654) 19.800 0.764 ( 1.318 11.153 18.655) 21.775 1.085 ( -1.042 17.041 24.015) 29.465 1.373 ( -0.716 1.290 1.215) 1.911 1.668 ( -0.313 -1.630 -2.034) 2.625 1.705 ( -1.596 -0.711 -0.406) 1.794 1.780 ( 0.239 0.203 -3.935) 3.947 1.850 ( 0.742 3.920 -3.969) 5.628 1.913 ( -1.713 -1.201 -2.374) 3.164 2.021 ( 2.671 1.975 0.041) 3.322 2.055 ( -1.641 3.423 -0.396) 3.817 2.073 ( 0.483 1.465 0.145) 1.550 2.677 ( 2.189 -4.268 -3.068) 5.694 2.779 ( -2.942 4.954 -2.814) 6.412 2.839 ( -2.357 -5.251 2.782) 6.393 2.904 ( 7.663 -2.170 2.052) 8.225 2.964 ( -2.955 1.860 1.293) 3.724 3.087 ( 0.522 -3.019 -1.195) 3.289 3.137 ( -1.902 1.933 -2.187) 3.484 3.323 ( -2.777 -7.016 -0.025) 7.545 3.412 ( 1.875 -2.470 0.019) 3.101 3.578 ( 2.665 4.797 0.605) 5.521 3.691 ( 0.217 2.695 -1.127) 2.929 3.744 ( -2.658 -0.218 0.545) 2.722 3.815 ( 0.209 0.397 -1.093) 1.181 3.876 ( 2.746 12.380 -5.231) 13.717 4.187 ( 1.162 -2.216 3.131) 4.008 4.267 ( -2.918 3.180 3.272) 5.416 4.321 ( 0.582 -0.478 -0.977) 1.233 4.574 ( 0.011 -2.860 -0.820) 2.975 4.685 ( -0.974 3.289 1.143) 3.616 4.689 ( 0.010 4.429 2.053) 4.882 4.943 ( 0.848 -6.416 1.612) 6.669 5.082 ( -2.167 -1.428 2.875) 3.874 5.151 ( 2.395 4.149 -0.663) 4.836 5.174 ( -1.705 5.871 -3.392) 6.992 6.064 ( -1.538 -1.146 -0.566) 2.000 6.093 ( 2.312 0.528 -0.113) 2.374 6.143 ( 0.300 0.480 0.879) 1.045 6.232 ( 0.997 -0.616 0.105) 1.176 6.271 ( -1.073 4.806 -0.172) 4.928 6.509 ( 0.086 4.500 -4.441) 6.323 6.912 ( -0.530 -0.715 -0.396) 0.974 6.928 ( 1.702 -0.641 -0.543) 1.898 6.981 ( -1.129 -0.209 -0.816) 1.409 7.028 ( -0.757 -1.615 -5.349) 5.639 7.063 ( 1.529 -0.836 -2.425) 2.986 7.099 ( -1.123 1.027 -0.047) 1.523 7.344 ( -0.462 -0.553 1.700) 1.847 7.423 ( -0.779 -0.949 -2.287) 2.596 7.464 ( 3.761 1.203 -0.748) 4.018 7.471 ( -2.452 2.017 -2.094) 3.803 7.687 ( 0.291 -4.032 4.325) 5.920 7.725 ( 0.344 0.343 2.265) 2.317 7.794 ( -1.680 3.547 5.876) 7.066 7.917 ( 1.189 -0.241 3.332) 3.546 7.959 ( 0.076 2.402 4.325) 4.948 8.426 ( 2.696 -6.234 -6.463) 9.375 8.575 ( -3.513 6.158 -2.579) 7.544 8.795 ( 0.357 2.240 -1.441) 2.687 9.066 ( -0.827 -3.395 -1.191) 3.692 9.130 ( -0.253 2.812 -0.829) 2.943 9.302 ( 1.281 -1.211 -4.384) 4.725 9.387 ( 0.293 0.232 0.966) 1.035 9.439 ( 0.334 3.453 -0.541) 3.511 9.543 ( -0.547 1.504 2.640) 3.087 9.669 ( 0.151 3.159 1.895) 3.687 9.980 ( 0.415 -1.479 -1.844) 2.400 10.009 ( -0.490 0.605 -2.033) 2.177 10.161 ( -4.075 -2.907 1.815) 5.325 10.178 ( 4.645 -3.370 2.565) 6.286 10.452 ( -0.507 0.020 1.314) 1.409 ======================= Grid point 9 (6/60) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 3.514 3.233 15.649) 16.361 1.120 ( 0.769 10.023 16.327) 19.173 1.359 ( -3.897 -1.895 0.124) 4.335 1.516 ( 7.069 3.841 9.845) 12.714 1.640 ( 0.717 -1.606 -2.931) 3.418 1.683 ( 0.035 2.993 4.088) 5.066 1.767 ( 1.982 2.399 1.220) 3.342 1.835 ( -3.226 -0.418 -1.378) 3.533 1.868 ( 4.789 5.112 -1.812) 7.236 2.041 ( 0.552 -0.005 0.010) 0.552 2.057 ( -2.239 4.747 -0.326) 5.259 2.130 ( 5.439 3.692 0.361) 6.584 2.592 ( -3.641 -4.159 -5.015) 7.464 2.748 ( 1.192 1.346 -1.027) 2.070 2.815 ( -2.275 -4.970 1.204) 5.597 2.932 ( -1.809 0.320 -1.025) 2.103 2.995 ( 2.172 1.526 -0.445) 2.692 3.048 ( -2.151 -2.611 0.195) 3.389 3.112 ( 1.723 -1.191 -0.105) 2.097 3.256 ( -0.048 -5.129 -0.831) 5.196 3.408 ( 1.134 -1.485 -0.295) 1.891 3.634 ( 1.785 2.623 -0.655) 3.239 3.659 ( -0.434 5.761 -5.964) 8.304 3.753 ( 0.712 -1.388 2.459) 2.912 3.822 ( -1.139 3.902 0.954) 4.175 3.934 ( 4.927 10.081 -2.141) 11.423 4.190 ( -4.269 -4.183 2.024) 6.310 4.261 ( -1.864 -2.342 -0.416) 3.022 4.329 ( -0.165 -0.802 1.135) 1.400 4.549 ( -1.064 -1.242 0.075) 1.637 4.716 ( -0.441 0.259 2.534) 2.585 4.776 ( 3.628 1.868 1.790) 4.457 4.909 ( -1.816 -4.036 0.751) 4.490 5.069 ( -1.740 0.934 -0.225) 1.988 5.137 ( -0.127 3.069 -2.457) 3.934 5.300 ( 6.105 6.172 5.726) 10.400 6.047 ( -0.236 -0.247 0.146) 0.371 6.114 ( 0.256 0.569 0.180) 0.649 6.146 ( 0.937 -1.494 -0.842) 1.954 6.232 ( 1.341 -2.360 -0.550) 2.770 6.274 ( -1.669 5.287 -1.688) 5.796 6.453 ( -2.742 0.581 -2.349) 3.657 6.876 ( -0.860 -3.116 -4.374) 5.439 6.926 ( 0.865 0.464 -1.013) 1.411 6.958 ( 2.144 2.414 0.016) 3.229 6.992 ( 0.916 -2.871 1.067) 3.197 7.045 ( 1.014 0.410 -0.915) 1.426 7.100 ( -1.347 1.815 0.472) 2.309 7.318 ( -4.649 -0.175 -1.441) 4.871 7.368 ( 2.847 -1.603 -3.450) 4.752 7.446 ( 1.540 1.413 -0.155) 2.096 7.535 ( 1.007 0.490 2.907) 3.115 7.723 ( -2.062 -2.817 4.152) 5.425 7.770 ( 1.150 0.021 2.463) 2.719 7.887 ( -0.547 1.885 4.066) 4.515 7.968 ( -1.007 -1.355 2.908) 3.362 8.063 ( 1.905 -0.342 6.452) 6.736 8.272 ( -2.166 -3.803 -8.845) 9.869 8.558 ( -0.188 5.935 -0.706) 5.980 8.800 ( 1.391 2.483 -1.312) 3.134 9.030 ( -1.591 -2.032 -0.864) 2.721 9.133 ( 2.295 2.202 -0.939) 3.316 9.237 ( 0.262 1.701 -4.079) 4.428 9.396 ( -1.124 0.613 -0.052) 1.281 9.454 ( -1.375 1.919 0.709) 2.465 9.607 ( 3.020 1.062 2.534) 4.083 9.724 ( 1.624 3.578 0.861) 4.023 9.937 ( -1.241 -0.256 -1.934) 2.312 9.976 ( 0.562 0.064 -2.252) 2.322 10.131 ( -4.948 -2.192 2.550) 5.982 10.234 ( 3.997 -2.005 0.655) 4.520 10.464 ( -1.107 -0.334 1.366) 1.790 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -4.432 -2.827 1.000) 5.352 1.301 ( -1.244 0.018 5.723) 5.857 1.346 ( -6.431 4.894 5.394) 9.716 1.575 ( -2.597 0.324 3.240) 4.166 1.605 ( 1.455 0.218 -0.608) 1.592 1.700 ( -1.711 0.958 -0.244) 1.976 1.827 ( 4.788 -1.385 1.052) 5.094 1.916 ( 3.564 1.307 -0.236) 3.803 2.023 ( 7.251 6.366 7.295) 12.097 2.042 ( -3.686 2.602 0.150) 4.515 2.069 ( 1.639 1.452 2.009) 2.972 2.197 ( 2.232 4.043 -0.906) 4.706 2.399 ( -9.197 -4.810 -5.914) 11.945 2.768 ( -0.726 -4.434 -1.259) 4.666 2.782 ( 4.332 1.203 -0.286) 4.505 2.923 ( -0.117 1.437 -0.697) 1.601 2.931 ( -2.952 -0.461 -1.369) 3.286 3.050 ( -1.117 -0.874 0.558) 1.524 3.150 ( 4.526 -1.156 0.492) 4.697 3.242 ( 3.202 -5.540 0.414) 6.412 3.395 ( -2.514 3.817 -1.215) 4.729 3.586 ( 2.980 -0.598 -4.562) 5.482 3.659 ( -1.319 4.413 -0.119) 4.608 3.780 ( 0.511 1.279 -0.334) 1.417 3.877 ( -0.855 3.688 4.347) 5.765 4.007 ( 3.653 8.601 -1.571) 9.475 4.133 ( -3.747 -8.370 1.241) 9.254 4.216 ( -0.937 -2.787 -0.271) 2.953 4.331 ( -0.407 -0.946 0.255) 1.061 4.543 ( -2.372 0.895 1.659) 3.029 4.753 ( 0.173 0.583 1.570) 1.683 4.796 ( 2.285 -2.194 -2.993) 4.358 4.890 ( -2.642 -0.982 1.097) 3.025 5.073 ( 0.879 0.472 0.125) 1.006 5.136 ( -1.755 4.719 1.105) 5.154 5.457 ( 1.908 1.526 4.211) 4.869 6.062 ( 1.108 1.142 0.959) 1.858 6.098 ( -2.593 1.122 -0.480) 2.866 6.144 ( 2.275 -1.703 -0.389) 2.868 6.219 ( 0.671 -2.205 -0.082) 2.307 6.260 ( -0.132 3.158 -2.251) 3.880 6.411 ( -1.830 -0.240 0.604) 1.942 6.806 ( 2.108 -2.402 -2.117) 3.833 6.929 ( 1.125 1.072 -0.255) 1.574 6.989 ( 0.979 -0.388 0.548) 1.188 7.001 ( -0.940 -0.460 1.789) 2.073 7.054 ( 1.374 3.131 -2.569) 4.277 7.108 ( -0.432 0.164 1.180) 1.267 7.260 ( -1.333 1.333 -1.359) 2.324 7.346 ( 2.770 -0.893 -2.007) 3.536 7.488 ( 1.970 -0.371 1.960) 2.804 7.567 ( -1.640 -1.216 1.778) 2.707 7.730 ( -3.343 -2.021 1.693) 4.258 7.825 ( 1.662 -0.142 2.349) 2.881 7.909 ( -2.808 1.053 -0.428) 3.029 7.967 ( -3.225 -3.178 2.026) 4.961 8.104 ( -0.694 -2.450 -6.700) 7.168 8.180 ( 0.831 -1.569 6.779) 7.008 8.612 ( 1.307 5.700 1.101) 5.951 8.819 ( 0.619 3.596 0.561) 3.692 8.979 ( -1.763 -0.034 -1.616) 2.392 9.157 ( 4.806 -0.584 -2.807) 5.596 9.221 ( -0.403 3.992 0.323) 4.025 9.385 ( -1.824 -0.078 1.014) 2.088 9.456 ( -2.647 1.394 1.181) 3.216 9.674 ( 2.906 -0.118 0.794) 3.014 9.763 ( 1.105 2.103 0.146) 2.380 9.898 ( -0.767 1.104 -1.854) 2.290 9.958 ( 1.022 0.703 -1.284) 1.785 10.110 ( -4.329 -1.062 2.033) 4.899 10.252 ( 2.638 -2.848 -0.940) 3.994 10.468 ( -1.573 -0.112 1.179) 1.969 ======================= Grid point 11 (8/60) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -12.741 -7.073 -5.786) 15.679 1.188 ( -16.436 -1.547 -6.264) 17.657 1.412 ( -2.043 2.983 3.654) 5.140 1.593 ( -0.975 -0.266 2.477) 2.675 1.670 ( -0.457 2.806 2.125) 3.549 1.764 ( 1.880 0.533 4.356) 4.775 1.862 ( -3.549 -0.130 -1.735) 3.952 1.928 ( -1.928 -4.069 0.331) 4.515 1.958 ( -7.033 -0.735 -3.389) 7.841 2.039 ( -5.576 0.669 -1.683) 5.863 2.106 ( -1.185 1.536 1.517) 2.462 2.202 ( -0.800 -0.250 -0.527) 0.990 2.377 ( 10.430 2.759 2.995) 11.197 2.713 ( 0.962 -3.514 -2.824) 4.610 2.824 ( 3.299 2.677 -1.320) 4.449 2.860 ( -0.570 0.347 -1.603) 1.736 2.989 ( 1.536 1.549 1.736) 2.788 3.026 ( -1.913 -0.403 0.378) 1.991 3.167 ( 0.967 -0.477 -1.691) 2.005 3.261 ( 7.120 -10.026 1.224) 12.358 3.377 ( -4.602 7.347 -0.423) 8.680 3.593 ( 5.511 1.731 -0.800) 5.832 3.656 ( -3.111 1.268 0.585) 3.410 3.788 ( 0.089 1.650 0.093) 1.655 3.937 ( -2.543 1.354 1.603) 3.297 4.057 ( -0.476 -0.947 1.707) 2.009 4.081 ( -0.492 -0.934 1.127) 1.545 4.228 ( 4.135 -0.331 1.054) 4.280 4.320 ( -0.652 -0.079 -0.621) 0.904 4.565 ( -2.010 0.434 3.462) 4.027 4.740 ( 2.060 -2.841 -4.181) 5.458 4.752 ( -1.599 2.847 -1.704) 3.684 4.860 ( -2.863 -1.778 -0.146) 3.373 5.095 ( 2.612 1.810 -1.365) 3.459 5.168 ( -4.615 2.861 3.843) 6.652 5.470 ( -5.299 -3.187 1.047) 6.271 6.082 ( -2.340 2.105 0.513) 3.189 6.108 ( 1.505 0.316 2.097) 2.601 6.139 ( 1.304 -2.304 -1.297) 2.948 6.229 ( 0.533 2.700 -3.180) 4.206 6.242 ( 2.469 -2.196 1.947) 3.835 6.448 ( 1.760 1.402 4.074) 4.654 6.831 ( 6.064 -1.036 0.565) 6.178 6.956 ( 0.202 2.062 0.930) 2.271 6.991 ( 0.705 -1.541 -0.041) 1.695 7.018 ( -1.407 0.629 1.027) 1.851 7.040 ( 1.464 3.641 -2.421) 4.612 7.118 ( -1.855 -0.077 1.897) 2.654 7.264 ( 1.849 1.119 -0.070) 2.162 7.357 ( 2.371 1.030 0.360) 2.610 7.525 ( -0.051 -3.646 2.182) 4.249 7.552 ( -1.676 -1.030 0.527) 2.036 7.682 ( -3.378 -1.696 -1.341) 4.010 7.817 ( -4.450 -0.524 -1.677) 4.784 7.889 ( -0.292 1.115 0.203) 1.170 7.942 ( -0.293 -4.713 -0.793) 4.789 8.021 ( -1.996 -1.613 -0.003) 2.566 8.283 ( 0.841 -1.184 6.414) 6.576 8.650 ( -2.031 4.791 0.095) 5.205 8.872 ( 0.218 4.522 1.369) 4.730 8.967 ( 1.731 2.068 -0.589) 2.761 9.135 ( 4.625 -3.353 -4.553) 7.305 9.252 ( -1.326 2.171 2.129) 3.317 9.399 ( -2.516 2.050 2.092) 3.861 9.469 ( -1.452 0.255 3.345) 3.656 9.672 ( -1.225 -1.930 -1.250) 2.605 9.770 ( -1.497 -0.196 -0.288) 1.537 9.893 ( 2.068 2.877 -0.636) 3.600 9.953 ( 0.733 1.217 -1.888) 2.363 10.092 ( -2.573 -0.359 0.696) 2.690 10.228 ( 1.214 -4.067 -1.703) 4.573 10.468 ( -1.696 0.504 0.594) 1.866 ======================= Grid point 12 (9/60) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -18.163 -5.927 -4.266) 19.576 0.865 ( -21.866 -1.706 -7.159) 23.072 1.339 ( -24.560 -5.802 -9.993) 27.143 1.448 ( -9.303 -0.345 -0.690) 9.335 1.657 ( 0.708 1.541 1.511) 2.271 1.737 ( 1.189 0.091 0.066) 1.195 1.893 ( -1.520 0.738 4.015) 4.356 1.917 ( -0.851 -1.591 -0.536) 1.882 1.936 ( -1.488 3.193 1.180) 3.716 2.004 ( 0.645 -3.203 0.594) 3.321 2.110 ( -2.242 0.788 0.371) 2.405 2.161 ( -3.434 -0.844 -0.680) 3.601 2.565 ( 12.195 3.454 2.097) 12.847 2.669 ( 2.925 -2.895 -2.199) 4.666 2.822 ( 0.664 0.579 -1.672) 1.890 2.875 ( -0.123 1.380 1.037) 1.731 2.978 ( -0.093 0.153 -0.878) 0.896 3.059 ( 0.843 0.311 1.036) 1.371 3.140 ( 1.632 0.725 -2.026) 2.701 3.293 ( 6.688 -9.218 0.103) 11.389 3.378 ( -3.749 6.985 0.686) 7.957 3.622 ( -3.125 1.284 0.532) 3.420 3.675 ( 3.111 0.590 1.459) 3.486 3.780 ( -3.225 1.158 -1.474) 3.730 3.916 ( 0.428 -3.389 0.666) 3.480 4.066 ( -1.451 -4.217 2.997) 5.373 4.115 ( -2.484 5.161 2.058) 6.086 4.290 ( -1.960 0.497 -0.624) 2.116 4.309 ( 3.697 0.209 1.539) 4.009 4.598 ( 0.314 -0.731 0.694) 1.056 4.676 ( -1.548 -1.159 -1.287) 2.323 4.758 ( 2.350 3.865 -0.287) 4.533 4.835 ( 1.497 -1.286 0.796) 2.128 5.052 ( -2.270 -0.495 -5.042) 5.552 5.201 ( -2.460 0.199 3.346) 4.158 5.381 ( -8.353 -1.704 -0.493) 8.539 6.085 ( -1.643 2.121 0.421) 2.716 6.112 ( 1.346 -1.648 -1.554) 2.634 6.144 ( -0.509 -2.576 1.575) 3.062 6.203 ( 0.951 1.158 -0.969) 1.784 6.302 ( 2.432 0.217 1.620) 2.930 6.588 ( 5.637 2.889 6.519) 9.090 6.890 ( 4.348 -1.259 -0.133) 4.529 6.965 ( 0.105 -1.205 0.292) 1.244 7.004 ( 0.070 1.342 -0.062) 1.345 7.023 ( 1.580 1.195 0.455) 2.033 7.055 ( 2.921 1.288 -1.103) 3.377 7.163 ( -1.670 2.826 6.055) 6.887 7.296 ( 2.926 0.383 0.245) 2.961 7.397 ( 2.042 0.423 -1.592) 2.624 7.524 ( -0.736 -1.515 2.860) 3.319 7.561 ( -1.355 -1.010 3.021) 3.462 7.617 ( -2.278 -0.684 -2.084) 3.162 7.747 ( -4.018 -0.584 -0.532) 4.095 7.842 ( -2.819 -0.939 -3.411) 4.523 7.906 ( -0.563 -1.938 -0.089) 2.020 8.056 ( -3.692 -2.538 10.011) 10.968 8.390 ( 2.734 -0.394 5.399) 6.065 8.641 ( -1.833 1.251 -0.938) 2.410 8.862 ( -1.029 4.189 -7.096) 8.305 8.999 ( 3.025 4.578 -2.756) 6.141 9.098 ( 2.100 -4.294 0.378) 4.794 9.300 ( -0.034 -0.404 4.272) 4.292 9.407 ( -3.190 3.066 1.433) 4.652 9.523 ( -0.989 0.111 2.683) 2.861 9.604 ( -4.286 -2.356 -0.413) 4.908 9.729 ( -4.168 -1.276 0.050) 4.360 9.909 ( 1.534 1.904 -6.559) 7.000 9.947 ( 2.908 2.181 1.174) 3.820 10.062 ( -0.233 -1.597 -2.094) 2.644 10.193 ( -0.614 -3.080 0.087) 3.142 10.452 ( -1.967 0.572 -0.694) 2.163 ======================= Grid point 13 (10/60) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -21.548 -0.284 1.579) 21.608 0.534 ( -25.151 0.146 -0.972) 25.171 0.836 ( -38.459 -0.117 -0.624) 38.464 1.397 ( -4.180 0.081 -0.323) 4.193 1.691 ( 1.263 2.115 0.060) 2.464 1.717 ( -0.596 -2.161 -1.593) 2.750 1.881 ( 1.380 1.344 -2.069) 2.827 1.927 ( -1.482 -1.294 2.699) 3.340 1.951 ( 0.397 -0.111 -1.222) 1.290 2.021 ( 1.054 1.047 0.619) 1.609 2.082 ( -2.689 -1.615 -0.701) 3.214 2.113 ( -4.824 0.903 0.380) 4.922 2.679 ( 6.503 -0.696 -0.242) 6.544 2.721 ( 7.051 3.998 0.898) 8.155 2.799 ( 0.689 -6.350 0.483) 6.406 2.896 ( -2.815 3.353 1.575) 4.653 2.947 ( -3.690 -0.261 -1.443) 3.971 3.088 ( 3.780 -0.003 0.797) 3.863 3.165 ( 5.319 1.114 -1.469) 5.630 3.285 ( 3.872 -3.537 -2.194) 5.685 3.400 ( -1.983 2.750 1.642) 3.767 3.604 ( -3.465 -1.321 1.460) 3.985 3.703 ( -4.022 1.191 -1.137) 4.346 3.721 ( 1.138 -0.548 0.158) 1.272 3.918 ( -0.127 0.798 -1.197) 1.444 4.078 ( 1.233 -4.057 2.341) 4.844 4.154 ( -3.362 4.290 3.186) 6.314 4.225 ( -5.313 -0.763 -2.659) 5.990 4.352 ( 0.758 0.059 0.121) 0.770 4.598 ( 1.421 0.934 -0.679) 1.831 4.654 ( -1.836 -0.889 0.290) 2.060 4.813 ( 4.851 -1.672 0.315) 5.140 4.927 ( -2.318 -1.665 -4.043) 4.949 4.940 ( 8.014 3.810 3.134) 9.411 5.204 ( -2.802 -1.074 0.717) 3.085 5.270 ( -7.357 0.434 -2.532) 7.792 6.073 ( -0.473 -0.017 -0.942) 1.054 6.102 ( 0.074 0.468 -0.227) 0.525 6.153 ( 1.293 -0.305 0.925) 1.619 6.220 ( 0.508 -0.641 0.955) 1.257 6.316 ( -2.623 0.478 -0.194) 2.674 6.748 ( 6.394 0.445 1.188) 6.518 6.915 ( 1.435 -0.088 0.181) 1.449 6.958 ( 0.702 -0.713 -0.185) 1.017 7.039 ( 3.951 0.926 0.225) 4.064 7.054 ( 3.197 0.392 -1.279) 3.466 7.073 ( 3.267 -1.527 0.126) 3.609 7.266 ( 0.091 0.757 1.399) 1.593 7.327 ( 2.012 0.018 0.218) 2.024 7.346 ( 0.080 -0.120 -2.557) 2.561 7.557 ( 0.298 -0.035 0.921) 0.968 7.565 ( 0.266 0.995 -2.602) 2.799 7.610 ( -1.170 -1.636 3.274) 3.843 7.709 ( -2.605 0.012 -0.081) 2.607 7.770 ( -2.652 0.700 -1.670) 3.211 7.886 ( -2.503 -0.151 0.598) 2.578 8.233 ( 2.895 0.002 0.890) 3.028 8.526 ( 1.423 0.667 15.763) 15.841 8.595 ( -0.092 -1.429 -3.166) 3.475 8.656 ( -3.024 0.624 -15.267) 15.576 8.993 ( 1.105 0.291 -1.137) 1.612 9.131 ( 0.376 0.002 1.943) 1.979 9.372 ( -0.252 -0.428 3.874) 3.906 9.415 ( -4.011 0.682 0.840) 4.154 9.477 ( -1.384 -0.533 -1.900) 2.411 9.600 ( -0.606 -0.013 0.127) 0.619 9.708 ( -4.543 -0.020 0.372) 4.558 9.782 ( -1.638 0.118 -1.325) 2.110 10.009 ( 2.091 2.373 1.006) 3.319 10.022 ( 1.091 -2.502 -1.392) 3.063 10.184 ( -1.680 0.188 1.349) 2.162 10.417 ( -1.776 -0.016 -0.893) 1.988 ======================= Grid point 15 (11/60) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -3.498 0.215 16.847) 17.207 1.079 ( 0.638 9.847 14.455) 17.502 1.400 ( 2.366 2.297 1.142) 3.490 1.524 ( -4.882 2.901 5.602) 7.977 1.662 ( -7.062 4.899 7.171) 11.194 1.686 ( 0.269 -2.056 -1.465) 2.539 1.743 ( 3.389 1.167 -3.302) 4.873 1.843 ( -4.618 4.833 -0.357) 6.694 1.916 ( -2.279 4.502 0.150) 5.048 1.992 ( 4.152 0.993 -0.360) 4.284 2.077 ( -0.519 2.497 -0.429) 2.586 2.112 ( -4.741 2.175 0.008) 5.216 2.556 ( 4.827 -5.988 -4.226) 8.776 2.800 ( -2.828 4.149 -2.775) 5.737 2.822 ( 2.974 -6.715 1.666) 7.530 2.887 ( 0.529 -0.053 1.851) 1.926 2.992 ( -0.351 1.363 -2.275) 2.676 3.036 ( 1.844 -2.830 0.562) 3.424 3.156 ( -1.508 2.200 -0.349) 2.690 3.273 ( -2.182 -9.582 -3.133) 10.315 3.371 ( 1.518 0.456 0.333) 1.620 3.607 ( -0.818 3.082 0.751) 3.276 3.678 ( -1.531 4.717 -4.781) 6.888 3.735 ( 1.039 -3.732 0.555) 3.914 3.864 ( 1.706 7.487 -1.184) 7.770 3.885 ( -4.420 4.738 1.910) 6.755 4.188 ( 3.596 -1.805 1.918) 4.458 4.286 ( 0.338 -2.016 -0.572) 2.123 4.352 ( -0.532 1.779 2.207) 2.885 4.531 ( 2.313 -2.908 -0.731) 3.787 4.743 ( -0.144 4.123 1.213) 4.301 4.773 ( -3.880 -0.106 2.611) 4.678 4.892 ( 2.248 -5.565 1.313) 6.144 5.081 ( 0.712 2.406 -2.757) 3.728 5.137 ( 0.587 2.845 -2.463) 3.808 5.298 ( -6.139 5.840 6.418) 10.630 6.054 ( -0.119 -0.821 -1.115) 1.390 6.081 ( 0.529 -0.534 0.455) 0.879 6.153 ( -0.848 -0.708 0.490) 1.209 6.209 ( 0.225 -1.737 -2.181) 2.797 6.299 ( 0.398 4.348 0.193) 4.371 6.464 ( 2.445 1.252 -1.468) 3.114 6.887 ( 0.501 -2.780 -3.998) 4.895 6.929 ( -0.696 2.206 -0.420) 2.351 6.935 ( -2.392 0.173 -0.865) 2.550 7.003 ( -1.279 -3.174 -0.332) 3.438 7.024 ( 0.820 -0.188 -0.153) 0.855 7.115 ( 0.226 2.803 -0.001) 2.812 7.298 ( 3.038 -1.471 -3.377) 4.775 7.411 ( -0.390 -0.467 1.335) 1.467 7.435 ( -2.855 2.633 -2.731) 4.748 7.523 ( -0.599 -0.516 2.935) 3.040 7.719 ( 1.907 -2.982 4.044) 5.374 7.780 ( -1.399 0.655 3.233) 3.583 7.898 ( 0.318 3.554 2.073) 4.127 7.953 ( 1.680 -3.594 3.942) 5.593 8.059 ( -1.865 -0.842 7.186) 7.472 8.246 ( 3.156 -4.408 -7.382) 9.159 8.611 ( -1.573 9.360 -2.648) 9.854 8.782 ( -1.053 0.940 -1.756) 2.253 9.016 ( 1.599 -2.399 -1.994) 3.505 9.152 ( -2.754 2.632 -1.389) 4.055 9.232 ( 0.255 1.456 -2.454) 2.865 9.403 ( 0.852 1.234 0.559) 1.600 9.432 ( 2.093 -0.177 1.086) 2.364 9.624 ( -3.432 2.347 2.411) 4.806 9.717 ( -1.331 3.258 0.957) 3.647 9.935 ( 1.197 -0.377 -1.745) 2.149 9.980 ( -0.673 0.465 -2.690) 2.812 10.121 ( 4.806 -3.039 1.368) 5.848 10.236 ( -3.395 -1.916 2.354) 4.555 10.467 ( 0.908 -0.110 0.732) 1.171 ======================= Grid point 16 (12/60) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -0.259 1.864 11.856) 12.005 1.377 ( 5.257 6.482 11.338) 14.078 1.439 ( -7.243 -1.683 3.597) 8.260 1.524 ( 6.404 -3.804 -0.968) 7.512 1.589 ( -5.969 -0.872 1.065) 6.126 1.745 ( 5.458 -1.792 -2.975) 6.469 1.809 ( -0.698 4.959 0.384) 5.023 1.852 ( -4.857 4.902 3.616) 7.790 1.934 ( -0.670 5.907 4.258) 7.313 2.052 ( -0.847 1.943 0.778) 2.258 2.096 ( 6.118 4.616 0.415) 7.675 2.125 ( -2.461 5.537 2.412) 6.522 2.491 ( 1.500 -5.613 -5.237) 7.822 2.733 ( -1.379 -0.769 -2.309) 2.797 2.805 ( -0.976 -5.270 0.248) 5.366 2.919 ( 0.919 3.352 -1.818) 3.923 2.981 ( 1.540 1.942 -0.816) 2.609 3.049 ( 0.736 -1.839 0.962) 2.203 3.087 ( -3.542 -8.601 -0.160) 9.303 3.215 ( 1.904 1.702 -2.290) 3.430 3.394 ( 0.982 0.228 1.514) 1.819 3.568 ( -2.099 0.349 -4.343) 4.836 3.668 ( 0.596 6.858 -0.821) 6.933 3.740 ( 2.437 -1.000 0.013) 2.634 3.913 ( -2.050 6.141 2.087) 6.802 3.933 ( 2.144 5.486 -0.300) 5.897 4.215 ( -1.283 -4.480 0.829) 4.734 4.258 ( -1.615 -2.495 0.207) 2.979 4.337 ( -1.832 -2.121 -0.571) 2.860 4.564 ( 1.462 0.927 1.740) 2.455 4.747 ( -0.445 -2.570 -0.374) 2.635 4.773 ( -0.130 0.103 -0.294) 0.337 4.935 ( -0.356 -2.822 4.512) 5.334 5.050 ( 1.792 3.986 -3.675) 5.710 5.147 ( 0.549 4.945 1.242) 5.128 5.424 ( -0.727 4.128 7.986) 9.020 6.044 ( 0.875 -0.563 -0.061) 1.043 6.092 ( 1.811 -1.098 -0.371) 2.150 6.152 ( -1.817 1.638 0.319) 2.467 6.180 ( 2.496 -3.077 -1.071) 4.104 6.286 ( -2.492 3.318 -2.721) 4.962 6.460 ( -1.878 0.504 -0.289) 1.966 6.795 ( -0.901 -2.471 -4.247) 4.995 6.911 ( 0.117 0.831 -0.381) 0.922 6.974 ( 2.107 4.547 1.100) 5.130 6.979 ( 0.263 -4.455 0.924) 4.557 7.038 ( 0.276 0.203 0.763) 0.836 7.120 ( -0.237 2.057 -0.848) 2.238 7.256 ( 1.804 -0.637 -3.744) 4.205 7.358 ( -3.927 1.954 -2.435) 5.017 7.450 ( 0.889 -0.554 2.914) 3.097 7.580 ( 0.486 -2.026 3.591) 4.152 7.770 ( 0.767 -3.010 2.719) 4.128 7.812 ( -1.134 -0.047 2.232) 2.504 7.934 ( 0.486 1.307 -0.195) 1.409 8.020 ( 0.006 -4.558 4.667) 6.524 8.107 ( 0.642 -5.290 -5.028) 7.327 8.182 ( -1.206 0.794 6.678) 6.832 8.591 ( -0.659 7.852 -2.472) 8.258 8.792 ( 1.819 3.962 -0.918) 4.455 9.007 ( 1.993 -1.864 -0.642) 2.803 9.094 ( -2.042 1.008 -2.784) 3.597 9.233 ( -0.561 6.373 0.096) 6.398 9.428 ( -1.037 0.084 1.469) 1.800 9.475 ( 1.249 1.894 1.198) 2.565 9.643 ( -1.114 0.952 2.002) 2.481 9.745 ( 0.115 3.770 0.308) 3.784 9.913 ( 0.023 0.624 -1.954) 2.051 9.939 ( 0.284 0.529 -1.988) 2.077 10.150 ( 2.383 -2.835 -0.507) 3.738 10.231 ( -2.297 -1.809 2.225) 3.674 10.484 ( 0.404 -0.991 1.001) 1.466 ======================= Grid point 17 (13/60) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -12.039 -5.124 0.843) 13.111 1.426 ( -1.569 2.840 5.112) 6.055 1.501 ( -10.537 -0.320 -0.359) 10.548 1.563 ( 5.849 -1.844 1.529) 6.321 1.661 ( 3.393 3.579 7.448) 8.933 1.736 ( 1.201 0.101 -0.172) 1.218 1.812 ( -1.982 3.739 0.541) 4.266 1.895 ( 2.629 0.631 1.207) 2.960 2.025 ( 5.479 -0.294 2.002) 5.841 2.107 ( 0.507 3.698 1.609) 4.065 2.148 ( -3.067 3.822 0.890) 4.981 2.198 ( 1.093 5.925 1.219) 6.147 2.340 ( -3.967 -6.445 -6.321) 9.861 2.685 ( 0.769 -5.733 -2.261) 6.211 2.786 ( -0.200 2.196 -0.108) 2.208 2.909 ( -1.003 2.271 -1.940) 3.151 2.962 ( -2.282 1.692 0.107) 2.842 3.046 ( 2.664 -8.322 0.865) 8.781 3.081 ( 2.854 -0.031 0.767) 2.955 3.205 ( 0.756 0.704 -2.125) 2.363 3.439 ( -0.357 3.089 2.036) 3.717 3.501 ( 1.264 1.965 -2.958) 3.769 3.700 ( -1.333 1.270 1.509) 2.380 3.767 ( 2.387 3.164 -0.535) 3.999 3.961 ( 0.435 3.783 -0.685) 3.870 3.979 ( 3.993 5.212 0.443) 6.581 4.143 ( -4.711 -8.276 0.608) 9.543 4.217 ( -3.160 -1.806 0.234) 3.647 4.321 ( 1.395 -0.816 -0.670) 1.750 4.605 ( -0.758 2.273 1.220) 2.689 4.711 ( -0.359 -2.612 -1.525) 3.046 4.769 ( 1.064 -0.364 -0.206) 1.143 4.943 ( -3.820 -2.140 1.642) 4.677 5.047 ( 1.723 3.217 -2.267) 4.296 5.248 ( -1.464 4.856 6.486) 8.234 5.526 ( -1.271 0.316 3.524) 3.760 6.057 ( 2.499 -0.105 -0.720) 2.603 6.101 ( 1.674 0.846 -0.002) 1.876 6.137 ( -2.197 0.974 -0.162) 2.408 6.193 ( 2.362 -2.789 1.402) 3.915 6.238 ( -1.212 1.708 -2.797) 3.494 6.436 ( -1.064 -0.175 0.081) 1.081 6.734 ( 2.136 -1.941 -2.012) 3.518 6.933 ( 1.643 1.671 0.168) 2.350 6.974 ( 0.920 -2.661 0.620) 2.883 7.023 ( 0.716 4.246 -0.671) 4.358 7.048 ( -1.259 0.940 0.879) 1.801 7.129 ( 0.866 1.041 0.637) 1.497 7.220 ( 1.444 0.383 -2.438) 2.859 7.325 ( 0.565 0.959 -0.929) 1.450 7.506 ( 0.512 -1.537 3.897) 4.220 7.600 ( -2.018 -2.973 1.803) 4.020 7.756 ( -2.427 -1.628 -1.470) 3.272 7.844 ( 1.175 -0.511 1.839) 2.241 7.923 ( -0.420 0.992 -2.017) 2.287 7.959 ( -3.034 -4.594 -3.692) 6.629 8.059 ( -1.584 -3.050 2.569) 4.291 8.300 ( -1.858 -0.174 8.292) 8.499 8.635 ( 2.991 3.004 0.777) 4.309 8.820 ( 3.974 6.933 -3.440) 8.700 8.985 ( -1.601 -0.928 -0.843) 2.033 9.056 ( 0.639 -0.707 -1.220) 1.548 9.288 ( -1.168 6.850 1.449) 7.098 9.449 ( -1.628 0.233 3.921) 4.252 9.503 ( -1.443 2.815 0.748) 3.250 9.671 ( 0.362 -1.188 1.609) 2.032 9.768 ( 0.516 2.462 -0.103) 2.517 9.888 ( -0.701 1.817 -1.340) 2.364 9.934 ( 1.364 1.152 -1.064) 2.078 10.123 ( 0.501 -2.881 -2.420) 3.796 10.229 ( -1.756 -1.779 1.478) 2.904 10.494 ( -0.466 -0.938 1.050) 1.483 ======================= Grid point 18 (14/60) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -17.030 -4.948 0.241) 17.736 1.295 ( -18.861 0.336 -3.923) 19.268 1.487 ( -1.835 2.495 1.030) 3.264 1.609 ( 1.559 -2.007 0.644) 2.621 1.737 ( -2.781 0.874 2.055) 3.566 1.816 ( -0.733 2.643 3.161) 4.185 1.845 ( 5.256 1.750 -0.202) 5.543 1.941 ( 1.117 -1.145 2.076) 2.621 2.004 ( -14.753 -0.612 -5.493) 15.754 2.064 ( -2.824 -0.668 0.320) 2.920 2.138 ( -0.965 -2.083 0.798) 2.431 2.224 ( -0.841 2.335 -0.557) 2.543 2.307 ( 10.174 2.315 0.665) 10.455 2.624 ( 1.434 -5.429 -1.867) 5.917 2.797 ( 0.904 3.999 -1.817) 4.485 2.872 ( -2.826 1.342 0.091) 3.129 2.996 ( 2.821 1.412 0.390) 3.179 3.043 ( 0.981 -5.179 0.764) 5.326 3.098 ( 1.336 -1.370 -0.559) 1.994 3.185 ( 1.861 -2.209 -0.701) 2.972 3.466 ( -3.467 6.640 0.145) 7.492 3.544 ( 6.375 1.282 0.810) 6.553 3.703 ( -1.934 -2.880 2.210) 4.113 3.806 ( 0.168 4.745 0.192) 4.752 3.933 ( -1.917 -1.386 -2.874) 3.722 4.046 ( 3.573 -1.961 -0.356) 4.092 4.125 ( 2.413 1.414 3.670) 4.614 4.219 ( 0.899 1.898 1.734) 2.724 4.311 ( 0.167 -0.908 -1.151) 1.476 4.582 ( 0.854 -1.727 -3.206) 3.740 4.723 ( -1.420 2.914 3.795) 4.990 4.745 ( -2.518 -0.120 -2.009) 3.224 4.896 ( -5.130 -3.785 0.877) 6.435 5.047 ( 2.163 1.230 -2.736) 3.698 5.323 ( -7.673 4.260 4.655) 9.934 5.513 ( -3.861 -3.015 0.206) 4.903 6.060 ( 2.881 -0.801 -1.812) 3.496 6.124 ( -1.430 0.556 0.474) 1.606 6.152 ( 1.915 2.241 1.652) 3.379 6.184 ( -0.721 -0.219 -2.750) 2.851 6.233 ( 2.523 -1.043 1.903) 3.328 6.466 ( 4.734 0.447 1.684) 5.044 6.756 ( 6.447 -1.846 0.031) 6.706 6.944 ( 3.050 -1.515 -1.180) 3.605 6.991 ( -0.513 3.603 -0.562) 3.683 7.028 ( -1.695 3.167 -0.119) 3.594 7.052 ( -1.158 -0.504 0.545) 1.376 7.168 ( 1.330 1.596 1.933) 2.838 7.224 ( 3.470 0.510 -0.465) 3.538 7.328 ( 3.464 -1.248 -2.161) 4.270 7.544 ( -1.261 -2.354 2.172) 3.442 7.597 ( -2.305 -0.212 4.116) 4.722 7.687 ( -3.548 -1.327 -1.761) 4.177 7.843 ( -4.226 -0.030 -1.011) 4.346 7.869 ( 0.196 -2.120 -4.051) 4.576 7.901 ( 0.579 0.620 0.487) 0.978 8.088 ( -0.403 -2.880 5.252) 6.003 8.398 ( -2.421 0.433 7.519) 7.911 8.656 ( 0.388 -1.067 -1.623) 1.980 8.825 ( 4.262 6.566 -8.603) 11.631 8.961 ( 0.520 -0.337 -0.360) 0.717 9.067 ( 0.209 -1.382 3.063) 3.367 9.318 ( -1.341 3.155 1.392) 3.700 9.499 ( -4.669 4.095 2.250) 6.605 9.525 ( 0.403 0.550 2.829) 2.910 9.673 ( -1.998 -2.495 0.945) 3.333 9.775 ( -0.294 -0.186 -0.177) 0.391 9.894 ( 0.480 3.932 -0.342) 3.976 9.924 ( -0.279 0.674 -1.555) 1.718 10.057 ( 0.663 -3.847 -3.819) 5.461 10.223 ( -2.104 -0.928 1.558) 2.778 10.491 ( -1.524 -0.378 0.209) 1.584 ======================= Grid point 19 (15/60) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -19.677 -0.876 1.611) 19.762 1.030 ( -22.316 0.380 -1.444) 22.366 1.446 ( -9.016 0.781 -1.127) 9.119 1.550 ( -13.102 -0.798 -1.169) 13.178 1.706 ( -9.107 2.163 -0.246) 9.364 1.728 ( -2.069 -1.155 -0.146) 2.374 1.896 ( 0.614 2.143 -2.291) 3.196 1.913 ( 3.132 -0.347 -1.290) 3.405 1.974 ( -1.424 1.211 0.602) 1.964 2.027 ( -3.131 -1.053 2.457) 4.117 2.104 ( -0.963 -2.988 -0.598) 3.196 2.204 ( -2.521 0.592 -0.633) 2.666 2.469 ( 12.728 2.379 0.601) 12.962 2.614 ( 3.029 -2.243 1.400) 4.020 2.789 ( 0.427 -0.180 -1.658) 1.721 2.888 ( 1.156 1.615 1.598) 2.550 3.006 ( -1.230 -2.852 0.579) 3.159 3.048 ( 2.920 2.849 -0.725) 4.144 3.087 ( 0.214 -1.685 -0.724) 1.846 3.199 ( 3.465 -3.560 0.462) 4.990 3.454 ( -3.492 6.143 -1.516) 7.227 3.624 ( 4.189 -1.213 1.142) 4.509 3.703 ( -1.505 -4.625 2.590) 5.510 3.793 ( -2.703 2.232 -2.286) 4.185 3.895 ( 0.822 0.983 -0.354) 1.329 4.049 ( 1.857 -3.789 -0.193) 4.224 4.214 ( -0.678 4.009 2.140) 4.594 4.289 ( -0.148 -0.626 -0.683) 0.938 4.306 ( 4.338 2.874 2.643) 5.836 4.542 ( 2.355 -1.190 -2.962) 3.967 4.686 ( -2.257 0.111 -0.749) 2.381 4.782 ( -3.195 -0.247 1.841) 3.696 4.846 ( 0.206 -1.308 1.768) 2.209 4.998 ( -1.660 -0.415 -3.603) 3.989 5.293 ( -7.200 2.355 -0.074) 7.576 5.436 ( -7.438 -1.766 -0.473) 7.659 6.064 ( 2.781 0.409 -0.962) 2.971 6.099 ( -1.863 0.674 -1.952) 2.781 6.153 ( -0.465 -1.482 0.830) 1.761 6.203 ( 1.557 1.027 0.756) 2.012 6.295 ( 3.645 -0.610 1.675) 4.058 6.581 ( 8.731 1.026 2.066) 9.031 6.824 ( 6.791 -1.514 0.771) 7.000 6.952 ( 1.138 -1.383 -0.282) 1.813 6.977 ( 1.466 1.823 -2.261) 3.253 7.031 ( -0.542 1.520 -0.329) 1.647 7.032 ( -1.120 -1.121 -0.141) 1.591 7.217 ( 3.996 -0.915 -1.625) 4.410 7.269 ( 3.543 0.066 0.726) 3.617 7.320 ( 2.058 0.883 -0.622) 2.324 7.561 ( -0.818 0.987 1.983) 2.361 7.608 ( -3.458 -0.899 -2.621) 4.431 7.651 ( -2.678 -1.381 4.715) 5.595 7.783 ( -4.074 0.135 -0.970) 4.190 7.802 ( -0.356 0.558 -2.736) 2.815 7.921 ( -0.457 0.616 0.960) 1.229 8.173 ( 2.706 -0.376 2.786) 3.902 8.520 ( -0.553 0.786 10.757) 10.800 8.592 ( -0.012 -1.600 -5.271) 5.509 8.698 ( -1.116 0.432 -10.387) 10.456 8.968 ( 1.251 0.853 -1.242) 1.958 9.122 ( 0.568 -0.398 3.210) 3.284 9.362 ( 0.892 -0.586 2.998) 3.182 9.505 ( -3.963 3.833 1.737) 5.781 9.528 ( -2.635 -2.877 -1.996) 4.382 9.633 ( -2.619 -0.574 -0.886) 2.823 9.781 ( -1.275 -0.627 3.013) 3.331 9.836 ( -3.706 0.808 -3.942) 5.471 9.966 ( 1.621 3.715 1.790) 4.431 9.993 ( 1.472 -4.080 -1.932) 4.748 10.226 ( -2.092 0.514 1.639) 2.707 10.462 ( -2.360 -0.114 -0.976) 2.557 ======================= Grid point 20 (16/60) ======================= q-point: (-0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -18.718 3.814 5.655) 19.922 0.847 ( -21.062 2.866 7.010) 22.382 1.318 ( -24.020 6.804 9.214) 26.611 1.426 ( -7.429 1.566 -1.057) 7.666 1.670 ( 1.027 -0.801 -2.428) 2.755 1.709 ( -0.513 1.044 0.409) 1.233 1.848 ( -1.183 2.992 -2.733) 4.221 1.894 ( 1.891 -1.183 -3.902) 4.494 1.973 ( -3.250 0.029 -0.095) 3.252 2.033 ( 0.113 1.767 0.340) 1.803 2.078 ( -1.090 -2.676 -0.204) 2.896 2.174 ( -3.388 0.872 0.549) 3.541 2.585 ( 9.864 -2.476 -0.310) 10.175 2.706 ( 5.225 3.684 2.584) 6.896 2.759 ( 0.408 -4.815 -0.178) 4.836 2.918 ( -1.178 -1.568 0.086) 1.963 2.997 ( -0.316 -0.735 1.602) 1.791 3.056 ( 1.167 -0.352 -1.174) 1.693 3.113 ( 2.983 3.579 0.119) 4.661 3.216 ( 3.010 -0.565 0.021) 3.063 3.442 ( -1.233 4.940 -1.033) 5.195 3.633 ( -1.589 -8.104 1.624) 8.417 3.692 ( 0.296 -1.839 0.122) 1.866 3.761 ( -2.092 2.251 -0.349) 3.093 3.895 ( -0.058 3.631 -2.808) 4.591 4.053 ( 2.883 -3.658 1.301) 4.836 4.208 ( -4.190 -0.115 -3.547) 5.491 4.275 ( -5.145 0.868 1.554) 5.444 4.328 ( -0.103 -0.901 -2.180) 2.361 4.550 ( 5.909 2.072 -1.650) 6.476 4.683 ( -2.007 0.223 1.717) 2.651 4.740 ( 0.806 -2.328 -0.590) 2.533 4.882 ( -0.121 -2.643 0.018) 2.646 4.989 ( 2.006 4.891 2.381) 5.798 5.217 ( -2.910 -0.254 -3.205) 4.337 5.350 ( -9.344 2.954 1.137) 9.865 6.056 ( -0.476 -0.256 -1.268) 1.379 6.098 ( 2.681 2.493 0.085) 3.662 6.159 ( -0.211 -0.450 0.655) 0.822 6.224 ( 0.725 -1.117 0.633) 1.474 6.321 ( 0.178 -1.319 -0.531) 1.433 6.634 ( 3.189 -4.080 -5.528) 7.575 6.891 ( 4.157 0.112 0.626) 4.206 6.947 ( 1.620 0.940 0.285) 1.894 6.991 ( 1.259 -0.401 -1.082) 1.708 7.011 ( 2.984 0.109 -1.880) 3.528 7.042 ( 1.198 -0.741 0.850) 1.645 7.166 ( 0.646 -2.307 -5.313) 5.828 7.308 ( 1.472 -0.408 -0.959) 1.804 7.361 ( 2.513 1.193 1.690) 3.255 7.530 ( -2.320 1.120 -2.960) 3.924 7.577 ( -1.542 0.987 -0.564) 1.916 7.650 ( -3.274 -3.393 1.986) 5.116 7.741 ( -2.984 0.746 0.406) 3.103 7.794 ( -1.041 4.785 0.451) 4.917 7.935 ( -1.874 0.426 2.587) 3.223 8.089 ( -5.689 0.962 -10.313) 11.817 8.487 ( 0.979 -4.330 -6.635) 7.983 8.570 ( -0.753 0.637 -2.207) 2.418 8.749 ( 4.902 2.237 10.595) 11.886 8.964 ( 2.000 0.504 -0.752) 2.195 9.158 ( -0.574 -0.627 1.511) 1.733 9.392 ( -3.841 -4.563 -5.653) 8.217 9.394 ( 0.399 -4.192 1.617) 4.510 9.508 ( -2.690 2.461 -0.991) 3.778 9.595 ( -2.628 2.096 -0.650) 3.424 9.740 ( -5.759 0.935 -0.025) 5.835 9.883 ( 3.876 -0.856 6.563) 7.670 9.962 ( 2.021 -2.417 -1.484) 3.482 10.033 ( 0.862 2.654 1.452) 3.146 10.237 ( -1.937 1.245 1.724) 2.877 10.429 ( -1.427 0.446 -0.132) 1.501 ======================= Grid point 22 (17/60) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 2.065 -1.699 7.087) 7.575 1.282 ( 3.740 1.872 2.323) 4.784 1.333 ( 5.107 1.341 2.840) 5.996 1.544 ( 2.861 -0.332 -0.993) 3.046 1.634 ( 1.187 0.742 0.387) 1.452 1.682 ( -1.221 -0.587 1.012) 1.691 1.883 ( -5.103 -2.584 0.679) 5.761 1.944 ( 3.305 3.381 2.303) 5.259 1.974 ( -3.423 4.980 1.195) 6.160 2.011 ( -3.626 4.586 1.463) 6.026 2.088 ( -1.351 -1.492 -0.827) 2.176 2.200 ( -4.227 7.333 3.759) 9.262 2.375 ( 7.800 -6.030 -4.573) 10.868 2.762 ( 0.411 -2.096 -1.543) 2.635 2.820 ( -1.640 -2.176 -1.848) 3.292 2.906 ( -0.637 1.125 0.150) 1.302 2.935 ( 2.507 1.748 -1.562) 3.432 3.035 ( 0.263 -1.314 1.038) 1.695 3.173 ( -1.053 0.255 -0.358) 1.141 3.209 ( -4.326 -6.735 -2.288) 8.325 3.400 ( -0.440 2.312 2.064) 3.130 3.623 ( -1.306 -0.316 -2.305) 2.668 3.646 ( 1.157 6.320 -1.287) 6.553 3.741 ( -3.121 -0.647 -0.072) 3.188 3.881 ( 2.761 2.261 1.983) 4.082 3.965 ( -3.327 3.458 0.070) 4.799 4.163 ( 2.872 -1.171 1.341) 3.379 4.281 ( 1.373 0.000 1.554) 2.074 4.381 ( 3.204 1.374 1.844) 3.944 4.479 ( 0.915 -2.606 -0.752) 2.863 4.764 ( 0.616 1.277 -0.620) 1.548 4.785 ( -1.752 -4.050 -1.256) 4.588 4.902 ( 1.849 0.722 1.614) 2.559 5.045 ( -1.303 -1.761 -1.784) 2.825 5.128 ( 1.052 4.352 0.191) 4.481 5.468 ( -1.466 2.177 5.197) 5.822 6.041 ( -1.466 -0.721 -0.678) 1.769 6.076 ( 0.516 -0.331 -0.375) 0.719 6.158 ( -0.507 -0.211 -0.873) 1.032 6.173 ( -1.478 -1.494 0.046) 2.102 6.315 ( 0.963 3.574 -0.565) 3.744 6.450 ( 2.860 2.131 2.441) 4.322 6.823 ( -1.315 -1.667 -1.875) 2.833 6.928 ( -1.202 0.396 -1.135) 1.699 6.960 ( -1.837 -0.697 -0.570) 2.045 6.997 ( 0.641 -0.001 0.907) 1.111 7.023 ( -1.350 -0.951 -0.278) 1.675 7.126 ( -0.222 1.554 -0.799) 1.761 7.242 ( -0.217 0.164 -0.749) 0.797 7.390 ( 0.292 1.838 -2.549) 3.156 7.494 ( -3.281 0.766 2.265) 4.060 7.550 ( 2.101 -2.686 2.694) 4.345 7.733 ( 2.574 -1.761 2.094) 3.757 7.829 ( -0.218 -0.907 0.375) 1.006 7.902 ( 1.975 1.148 -0.999) 2.493 7.966 ( 3.181 -2.510 4.681) 6.191 8.094 ( 0.335 -2.862 -4.835) 5.628 8.209 ( -0.724 -0.061 8.013) 8.046 8.612 ( 0.414 5.750 -4.043) 7.041 8.786 ( -2.174 0.353 -0.211) 2.212 8.960 ( 0.766 -0.897 -1.635) 2.016 9.174 ( -3.318 1.294 -0.888) 3.671 9.236 ( 0.300 4.139 0.469) 4.177 9.404 ( 2.045 2.641 0.309) 3.354 9.442 ( 1.803 -0.446 2.930) 3.469 9.686 ( -1.798 0.099 0.350) 1.834 9.764 ( -1.382 2.815 0.763) 3.228 9.899 ( 0.584 1.367 -1.852) 2.375 9.951 ( -1.103 0.071 -2.174) 2.438 10.083 ( 2.971 -3.039 1.157) 4.405 10.279 ( -1.498 -1.016 0.854) 2.001 10.458 ( 1.525 -0.765 0.345) 1.740 ======================= Grid point 23 (18/60) ======================= q-point: ( 0.29 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 11.853 -2.015 -0.588) 12.038 1.364 ( 3.895 -1.633 3.705) 5.618 1.478 ( 4.423 1.095 4.019) 6.076 1.548 ( 1.905 -1.732 0.219) 2.584 1.658 ( -3.637 -2.191 3.245) 5.344 1.726 ( -0.416 4.162 5.427) 6.852 1.857 ( -2.025 0.794 1.588) 2.694 1.936 ( -5.811 3.643 -1.203) 6.963 1.995 ( -2.586 -0.651 -0.235) 2.677 2.064 ( 6.214 4.459 1.265) 7.752 2.087 ( 2.045 2.729 0.440) 3.438 2.265 ( -4.410 5.875 3.078) 7.964 2.329 ( 4.737 -6.167 -5.538) 9.547 2.691 ( -1.296 -2.789 -3.141) 4.396 2.791 ( 1.063 -3.561 0.786) 3.798 2.912 ( -0.659 5.782 -1.953) 6.138 2.951 ( 2.656 1.256 -0.913) 3.077 3.015 ( -0.692 -5.843 -0.136) 5.885 3.116 ( -3.439 -2.440 1.298) 4.412 3.183 ( 0.599 2.734 -1.589) 3.218 3.434 ( -0.500 -0.099 2.821) 2.867 3.550 ( -4.094 1.994 -3.076) 5.495 3.697 ( 1.747 5.038 1.274) 5.482 3.729 ( -0.351 0.710 0.566) 0.973 3.930 ( 0.319 0.909 -0.738) 1.214 3.967 ( 0.340 4.281 -0.141) 4.297 4.196 ( 0.940 -1.924 0.571) 2.216 4.283 ( -2.527 -1.565 0.645) 3.042 4.336 ( -4.701 -3.555 -1.377) 6.053 4.561 ( 5.961 3.194 0.309) 6.770 4.719 ( -0.380 -5.169 0.864) 5.254 4.766 ( -0.693 0.294 -0.695) 1.024 4.966 ( 4.979 1.959 0.027) 5.351 4.998 ( -0.728 -0.208 -1.690) 1.851 5.221 ( 2.644 4.381 6.134) 7.988 5.551 ( -0.041 0.946 3.892) 4.005 6.023 ( 0.269 -0.924 -0.391) 1.039 6.080 ( 0.853 0.214 0.416) 0.973 6.139 ( 0.087 -1.494 0.310) 1.529 6.181 ( -0.202 1.949 0.006) 1.959 6.284 ( -2.945 0.658 -2.394) 3.852 6.485 ( -2.810 1.122 -0.344) 3.046 6.750 ( -3.211 -1.135 -2.416) 4.175 6.918 ( -0.182 0.853 -0.340) 0.936 6.948 ( 1.136 -2.843 1.071) 3.244 7.014 ( -0.328 3.895 0.673) 3.966 7.040 ( 1.904 -0.884 1.165) 2.401 7.102 ( 0.449 0.548 -1.380) 1.551 7.233 ( -2.032 0.965 0.001) 2.250 7.335 ( -1.086 1.077 -3.886) 4.176 7.524 ( -1.981 0.153 4.603) 5.013 7.606 ( 1.694 -3.007 3.057) 4.610 7.758 ( 1.606 -1.587 -0.950) 2.450 7.829 ( 0.888 -1.181 0.621) 1.603 7.887 ( 2.498 -0.298 -3.416) 4.242 8.010 ( -0.737 -3.203 -3.487) 4.792 8.078 ( 0.579 -2.214 5.492) 5.949 8.334 ( -1.006 -0.406 9.146) 9.210 8.585 ( 0.838 5.428 -2.197) 5.916 8.760 ( 0.866 1.006 -3.132) 3.402 8.956 ( 2.142 -0.645 -0.790) 2.372 9.129 ( -4.506 1.212 -0.309) 4.677 9.298 ( -0.090 8.270 1.831) 8.471 9.446 ( 1.805 0.781 1.348) 2.385 9.514 ( 0.598 2.401 3.226) 4.065 9.674 ( -0.310 -1.682 0.523) 1.789 9.780 ( -1.639 3.764 0.218) 4.111 9.887 ( 1.322 1.209 -1.269) 2.195 9.916 ( -0.477 0.578 -1.401) 1.589 10.090 ( 2.012 -3.444 -1.344) 4.209 10.270 ( -1.446 -1.016 0.754) 1.922 10.480 ( 1.705 -1.299 0.981) 2.357 ======================= Grid point 24 (19/60) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -3.348 -3.640 -0.813) 5.012 1.456 ( 3.477 0.638 2.741) 4.473 1.519 ( 3.694 -1.954 0.595) 4.222 1.596 ( -4.856 2.069 1.334) 5.444 1.660 ( 4.855 -2.782 0.186) 5.598 1.833 ( -4.869 6.105 6.162) 9.947 1.884 ( -2.227 3.371 0.935) 4.147 1.896 ( 0.256 -0.034 0.725) 0.770 1.990 ( 3.944 -1.174 0.663) 4.168 2.126 ( 1.678 1.401 0.269) 2.202 2.157 ( 3.402 3.177 -0.100) 4.656 2.216 ( -0.121 -5.634 -6.129) 8.326 2.270 ( -3.557 1.576 0.510) 3.923 2.628 ( -0.442 -2.885 -1.761) 3.408 2.801 ( -0.180 0.759 0.278) 0.829 2.914 ( 0.027 3.669 -0.529) 3.707 2.972 ( 2.641 -3.223 0.585) 4.208 2.983 ( -0.593 -1.415 -0.767) 1.716 3.095 ( -1.505 -0.077 0.526) 1.597 3.179 ( 0.124 0.977 -0.923) 1.350 3.458 ( 0.334 -0.526 -0.068) 0.626 3.510 ( -1.383 3.130 0.673) 3.487 3.746 ( -0.900 -0.172 1.403) 1.675 3.771 ( 1.799 4.016 1.659) 4.703 3.921 ( 1.922 1.248 -0.938) 2.476 3.985 ( 0.617 2.451 -1.921) 3.175 4.153 ( -3.476 -4.901 0.545) 6.033 4.252 ( -3.459 -0.199 -0.671) 3.529 4.283 ( 1.593 -1.201 -0.548) 2.069 4.573 ( 1.292 -0.254 -3.228) 3.486 4.744 ( 2.251 -4.035 1.961) 5.019 4.768 ( -3.030 4.415 2.512) 5.915 4.968 ( -1.148 -0.712 -0.694) 1.519 5.010 ( 2.896 1.032 -1.245) 3.317 5.393 ( 1.941 3.362 7.892) 8.795 5.571 ( -1.935 -0.232 -0.793) 2.104 6.018 ( 0.875 -0.256 -0.676) 1.134 6.103 ( 0.585 0.794 0.667) 1.191 6.138 ( 0.374 -0.617 -0.162) 0.740 6.196 ( 1.176 1.760 0.474) 2.169 6.227 ( -2.327 -1.286 -0.854) 2.793 6.431 ( -1.718 -0.803 -1.563) 2.457 6.689 ( -0.728 -0.527 -1.562) 1.802 6.898 ( 0.775 -1.803 -0.870) 2.146 6.992 ( 0.730 1.965 1.202) 2.416 7.040 ( 0.459 1.486 -0.237) 1.574 7.069 ( 0.396 1.268 2.103) 2.487 7.126 ( 2.211 0.557 1.225) 2.588 7.203 ( -2.102 0.214 -1.268) 2.464 7.280 ( 0.579 -0.824 -2.728) 2.908 7.573 ( -1.511 -0.696 2.780) 3.240 7.639 ( -0.676 -1.519 3.273) 3.671 7.735 ( -0.562 0.407 -1.538) 1.688 7.833 ( 1.775 -1.798 -2.035) 3.244 7.868 ( 2.051 1.387 -1.219) 2.760 7.929 ( -2.316 -3.153 -2.204) 4.490 8.105 ( -1.753 -1.614 1.938) 3.072 8.452 ( -2.152 0.488 7.400) 7.722 8.626 ( 2.111 -1.259 1.229) 2.748 8.732 ( 3.845 4.573 -5.044) 7.819 8.953 ( 0.539 -0.638 -0.944) 1.261 9.098 ( -2.704 0.319 0.955) 2.886 9.342 ( -0.894 4.937 -0.838) 5.087 9.509 ( 1.193 0.858 3.170) 3.494 9.571 ( -1.717 4.333 2.218) 5.161 9.684 ( 0.928 -3.087 2.051) 3.821 9.777 ( -0.904 1.499 -0.797) 1.923 9.900 ( -0.821 2.892 0.200) 3.012 9.911 ( 1.756 0.781 -0.149) 1.928 10.041 ( 0.799 -3.920 -3.670) 5.429 10.262 ( -1.231 -0.533 0.664) 1.497 10.503 ( 0.620 -0.839 0.904) 1.380 ======================= Grid point 26 (20/60) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -14.138 -0.795 1.354) 14.224 1.422 ( -12.487 -0.891 -1.612) 12.622 1.535 ( -2.793 2.638 -0.073) 3.843 1.564 ( 2.110 0.044 -1.388) 2.526 1.730 ( 8.236 -0.782 -0.143) 8.275 1.842 ( -5.291 1.542 -0.672) 5.552 1.890 ( -1.513 1.868 1.156) 2.668 1.958 ( 2.402 0.652 2.919) 3.836 2.052 ( 3.939 -5.657 -3.210) 7.604 2.073 ( -6.075 4.816 -1.933) 7.990 2.141 ( -1.359 -3.427 -0.176) 3.691 2.152 ( -0.010 -3.016 0.798) 3.120 2.294 ( 3.208 3.652 0.925) 4.948 2.597 ( -0.978 -1.048 0.806) 1.645 2.797 ( -1.291 2.833 -1.164) 3.324 2.920 ( -2.631 1.235 0.696) 2.989 2.953 ( 1.871 -3.364 -0.714) 3.915 2.994 ( 2.442 -1.640 0.303) 2.958 3.110 ( 0.986 0.958 0.488) 1.459 3.168 ( -0.817 -0.869 0.378) 1.251 3.479 ( 3.953 1.946 -1.043) 4.528 3.528 ( 0.249 0.558 0.695) 0.925 3.737 ( -2.504 -3.103 1.535) 4.272 3.818 ( 1.309 1.522 -1.418) 2.458 3.909 ( -1.870 -0.803 -1.166) 2.345 3.986 ( 3.455 -2.311 0.499) 4.186 4.157 ( 2.496 3.204 1.548) 4.347 4.250 ( 1.370 2.315 1.186) 2.940 4.280 ( 0.527 -0.604 -0.783) 1.121 4.535 ( -1.038 -0.895 -0.587) 1.492 4.732 ( -1.859 3.965 -2.587) 5.086 4.825 ( 0.809 -2.731 3.760) 4.717 4.936 ( -4.958 -4.754 1.319) 6.994 4.992 ( -0.033 2.741 -3.065) 4.112 5.462 ( -6.560 0.649 -2.795) 7.161 5.530 ( -1.039 -0.561 2.777) 3.018 6.018 ( 1.182 0.363 -0.567) 1.361 6.125 ( 2.805 0.937 -0.798) 3.063 6.135 ( -0.775 0.518 -0.820) 1.242 6.188 ( -1.601 -1.824 0.688) 2.523 6.234 ( 2.023 0.300 1.075) 2.310 6.436 ( 4.213 0.372 1.037) 4.354 6.696 ( 4.089 -0.870 0.782) 4.253 6.897 ( 1.954 -0.103 -0.513) 2.023 6.996 ( -1.418 0.212 -0.663) 1.580 7.045 ( 0.506 0.616 -0.633) 1.018 7.086 ( -3.235 0.510 -0.263) 3.286 7.152 ( 1.092 -0.870 -1.971) 2.416 7.195 ( 2.908 0.511 1.465) 3.296 7.267 ( 2.578 -0.463 0.173) 2.625 7.581 ( -0.713 0.584 1.236) 1.542 7.671 ( -1.813 -0.391 -0.915) 2.068 7.713 ( -2.763 -0.687 3.469) 4.488 7.793 ( 0.753 -0.148 -2.916) 3.015 7.858 ( -2.793 -0.918 -1.285) 3.208 7.906 ( 1.651 2.217 1.021) 2.947 8.124 ( 1.646 -0.734 1.650) 2.444 8.531 ( -0.259 0.075 3.569) 3.579 8.607 ( -1.002 -0.483 -2.210) 2.474 8.708 ( -0.012 0.236 -4.059) 4.066 8.947 ( 0.626 0.448 -0.304) 0.827 9.110 ( 0.433 -0.320 1.776) 1.856 9.347 ( 0.367 -0.162 0.863) 0.952 9.538 ( -0.360 0.067 -0.673) 0.766 9.596 ( -2.367 0.832 1.083) 2.732 9.686 ( -1.874 -0.546 -1.206) 2.295 9.775 ( 0.988 -0.364 1.145) 1.555 9.897 ( -1.500 0.958 -1.156) 2.123 9.948 ( 0.233 1.499 0.444) 1.581 9.971 ( 0.499 -2.330 -0.557) 2.447 10.260 ( -0.996 0.301 0.711) 1.260 10.502 ( -1.134 -0.111 -0.414) 1.213 ======================= Grid point 27 (21/60) ======================= q-point: (-0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -17.107 2.641 2.501) 17.490 1.256 ( -17.174 0.736 2.112) 17.319 1.479 ( -5.005 1.492 -3.150) 6.099 1.560 ( 2.502 0.810 -2.423) 3.576 1.757 ( -4.358 -1.937 -0.711) 4.822 1.802 ( 6.864 0.822 -4.634) 8.323 1.885 ( -0.599 1.896 -1.681) 2.604 1.917 ( -15.125 2.379 3.001) 15.602 2.003 ( -1.498 -0.042 0.440) 1.561 2.067 ( -1.465 -2.602 -1.376) 3.288 2.070 ( 1.611 -3.967 -0.402) 4.300 2.195 ( 0.647 0.540 2.069) 2.234 2.379 ( 7.840 -0.112 0.214) 7.844 2.634 ( 1.189 1.196 3.733) 4.096 2.772 ( -1.734 1.771 -1.594) 2.947 2.920 ( -0.923 0.750 1.203) 1.692 2.951 ( 3.086 -7.632 0.818) 8.273 3.017 ( 2.915 3.464 -1.221) 4.689 3.121 ( -1.645 3.022 0.222) 3.448 3.177 ( 1.183 -2.693 1.479) 3.293 3.470 ( -0.953 3.590 -2.985) 4.766 3.580 ( 5.242 -2.735 1.526) 6.107 3.714 ( -1.577 -5.991 1.085) 6.289 3.768 ( 0.330 -0.262 -2.703) 2.735 3.909 ( -0.971 1.840 0.446) 2.128 3.996 ( 2.337 -4.015 -0.130) 4.648 4.213 ( 1.559 0.340 -1.559) 2.230 4.292 ( 1.270 2.735 0.424) 3.045 4.333 ( 4.935 4.329 2.944) 7.195 4.510 ( -4.123 -1.845 -0.157) 4.520 4.705 ( -1.092 3.871 -0.720) 4.086 4.796 ( -2.807 -4.901 -3.159) 6.471 4.892 ( -3.480 -1.953 3.828) 5.530 4.985 ( -0.035 2.195 -0.082) 2.196 5.306 ( -5.249 -2.021 -6.351) 8.484 5.530 ( -6.342 1.454 1.381) 6.652 6.031 ( 2.277 0.767 -0.410) 2.438 6.086 ( -1.655 0.178 -2.029) 2.625 6.154 ( 1.658 0.513 0.042) 1.736 6.190 ( 1.052 -1.384 0.159) 1.745 6.284 ( 2.767 -1.003 1.964) 3.538 6.524 ( 6.283 -0.194 0.983) 6.362 6.769 ( 6.027 -0.550 1.569) 6.252 6.918 ( 2.428 0.645 -0.078) 2.514 6.957 ( -1.681 -0.499 -1.541) 2.334 7.030 ( -1.240 -0.631 -0.564) 1.502 7.044 ( -1.370 -0.216 -1.074) 1.754 7.117 ( 2.229 -1.475 -2.277) 3.512 7.259 ( 2.822 -0.504 1.492) 3.231 7.310 ( 2.476 0.548 1.125) 2.774 7.592 ( -0.873 -0.796 -1.772) 2.129 7.605 ( -2.640 3.079 -1.938) 4.495 7.716 ( -2.326 -2.482 1.464) 3.703 7.802 ( -1.142 2.784 2.482) 3.900 7.812 ( -2.875 0.727 -0.593) 3.024 7.953 ( 0.102 2.064 2.131) 2.968 8.143 ( 0.488 1.086 -3.548) 3.742 8.474 ( 0.250 -0.716 -7.764) 7.801 8.594 ( -0.950 -3.233 -1.409) 3.653 8.688 ( 0.165 1.065 5.884) 5.982 8.945 ( 0.060 0.463 -0.942) 1.052 9.149 ( 1.628 -0.415 1.798) 2.461 9.364 ( 1.425 -6.283 1.226) 6.559 9.469 ( -2.835 -1.128 -4.712) 5.613 9.564 ( -2.031 -2.810 -1.400) 3.739 9.647 ( -2.369 3.647 -0.489) 4.376 9.811 ( 1.268 -1.251 1.076) 2.081 9.855 ( -2.805 -0.405 0.575) 2.892 9.925 ( 1.511 -2.112 -0.772) 2.710 10.027 ( -0.361 3.193 2.663) 4.174 10.267 ( -0.731 1.065 0.736) 1.487 10.470 ( -2.185 0.518 -1.136) 2.517 ======================= Grid point 28 (22/60) ======================= q-point: (-0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -14.454 3.699 6.837) 16.412 1.171 ( -14.291 2.640 6.726) 16.014 1.377 ( -2.660 1.106 -4.694) 5.507 1.555 ( 3.313 0.902 -2.800) 4.431 1.674 ( -3.136 -2.207 -2.054) 4.350 1.770 ( 2.482 -0.892 -4.976) 5.632 1.850 ( -6.245 3.439 1.679) 7.325 1.899 ( -10.506 8.301 5.696) 14.551 1.980 ( -1.005 -1.312 -1.045) 1.955 2.034 ( 0.204 -3.041 0.263) 3.059 2.060 ( 0.941 -0.750 -1.129) 1.650 2.219 ( -2.260 0.565 1.770) 2.925 2.428 ( 9.464 -6.321 -3.542) 11.919 2.731 ( 2.538 0.806 2.928) 3.958 2.759 ( -0.634 3.277 1.886) 3.833 2.915 ( -0.961 -3.925 0.009) 4.041 2.961 ( 3.533 -1.125 -0.543) 3.747 3.040 ( 0.433 0.478 -0.546) 0.845 3.151 ( -0.004 5.298 1.147) 5.421 3.200 ( 2.673 0.510 1.242) 2.991 3.445 ( 0.129 1.707 -2.236) 2.816 3.615 ( 1.028 -7.056 2.528) 7.565 3.667 ( -0.452 -2.923 -1.300) 3.231 3.766 ( 1.551 0.317 0.068) 1.584 3.887 ( -2.355 2.112 -2.380) 3.959 4.015 ( 4.415 -3.126 1.141) 5.529 4.176 ( -1.408 -0.044 -3.248) 3.540 4.295 ( -2.636 -0.772 -2.712) 3.860 4.348 ( -7.774 -1.564 -0.692) 7.960 4.486 ( 5.800 2.940 -0.050) 6.502 4.735 ( -2.795 0.515 0.603) 2.905 4.750 ( 1.717 1.712 2.975) 3.838 4.887 ( -2.074 -2.673 1.127) 3.566 5.025 ( 1.921 3.953 1.364) 4.602 5.171 ( -1.728 -2.698 -3.792) 4.964 5.478 ( -6.957 2.659 -0.166) 7.450 6.048 ( -0.051 0.166 -0.211) 0.273 6.073 ( 3.037 1.181 -0.165) 3.263 6.171 ( -0.336 0.330 0.380) 0.605 6.194 ( 3.523 -0.388 -0.997) 3.682 6.309 ( -0.949 -3.012 0.797) 3.257 6.509 ( -1.073 -4.345 -5.145) 6.819 6.841 ( 4.974 0.350 -0.380) 5.001 6.936 ( 1.854 -0.291 0.303) 1.901 6.958 ( 2.310 1.815 0.430) 2.969 6.996 ( -1.984 1.498 -1.537) 2.923 7.037 ( 1.653 -2.208 1.026) 2.943 7.118 ( 0.386 -0.266 0.247) 0.530 7.267 ( 0.923 -1.024 -1.743) 2.222 7.365 ( 1.972 -1.387 2.674) 3.601 7.534 ( -2.434 2.811 -1.882) 4.167 7.563 ( -1.120 0.096 -3.312) 3.497 7.703 ( -3.426 -0.029 1.039) 3.581 7.792 ( -2.455 1.994 1.088) 3.344 7.852 ( -0.614 2.342 2.614) 3.563 8.009 ( -0.599 1.631 3.984) 4.346 8.020 ( -4.084 -0.238 -6.501) 7.681 8.344 ( 0.123 -1.750 -8.100) 8.287 8.572 ( -0.778 -1.704 1.907) 2.673 8.805 ( 4.242 1.518 2.234) 5.028 8.945 ( 1.535 0.001 0.663) 1.672 9.182 ( 0.082 -0.311 1.192) 1.234 9.298 ( -0.298 -5.883 -3.766) 6.991 9.401 ( -1.707 -2.689 0.345) 3.203 9.481 ( -2.256 -0.894 -4.223) 4.871 9.663 ( -1.724 3.171 1.836) 4.050 9.786 ( -2.357 -0.884 -0.388) 2.548 9.892 ( 2.774 -3.150 1.989) 4.645 9.936 ( 1.509 0.023 1.488) 2.120 10.058 ( -0.815 2.663 -0.217) 2.793 10.278 ( -0.636 0.852 0.741) 1.296 10.443 ( -1.227 0.888 -0.245) 1.535 ======================= Grid point 59 (23/60) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -0.000 0.000 18.339) 18.339 0.988 ( -0.000 0.000 18.339) 18.339 1.337 ( -0.000 0.000 14.183) 14.183 1.456 ( -0.000 0.000 13.635) 13.635 1.674 ( 0.000 -0.000 -0.868) 0.868 1.674 ( 0.000 -0.000 -0.868) 0.868 1.744 ( 0.000 -0.000 -2.601) 2.601 1.744 ( 0.000 -0.000 -2.601) 2.601 1.892 ( 0.000 -0.000 -2.142) 2.142 2.013 ( 0.000 -0.000 -0.466) 0.466 2.013 ( 0.000 0.000 -0.466) 0.466 2.064 ( 0.000 -0.000 -0.219) 0.219 2.673 ( -0.000 -0.000 -3.307) 3.307 2.673 ( 0.000 -0.000 -3.307) 3.307 2.927 ( -0.000 -0.000 1.482) 1.482 2.927 ( 0.000 0.000 1.482) 1.482 2.966 ( 0.000 -0.000 -1.194) 1.194 3.082 ( 0.000 -0.000 -1.097) 1.097 3.082 ( 0.000 -0.000 -1.097) 1.097 3.394 ( 0.000 -0.000 -2.193) 2.193 3.394 ( 0.000 0.000 -2.193) 2.193 3.545 ( 0.000 -0.000 -0.019) 0.019 3.621 ( 0.000 -0.000 -4.118) 4.118 3.775 ( -0.000 0.000 2.494) 2.494 3.775 ( -0.000 0.000 2.494) 2.494 3.804 ( 0.000 -0.000 -1.118) 1.118 4.283 ( 0.000 0.000 3.056) 3.056 4.283 ( 0.000 0.000 3.056) 3.056 4.313 ( 0.000 -0.000 -0.048) 0.048 4.598 ( 0.000 -0.000 -0.271) 0.271 4.705 ( -0.000 0.000 3.830) 3.830 4.705 ( -0.000 0.000 3.830) 3.830 5.004 ( 0.000 -0.000 -2.561) 2.561 5.069 ( 0.000 -0.000 -2.752) 2.752 5.069 ( 0.000 -0.000 -2.752) 2.752 5.195 ( -0.000 0.000 9.323) 9.323 6.077 ( 0.000 -0.000 0.079) 0.079 6.077 ( 0.000 0.000 0.079) 0.079 6.166 ( -0.000 0.000 0.357) 0.357 6.236 ( 0.000 -0.000 -0.402) 0.402 6.236 ( 0.000 -0.000 -0.402) 0.402 6.462 ( 0.000 -0.000 -1.010) 1.010 6.911 ( 0.000 -0.000 -0.465) 0.465 6.911 ( 0.000 -0.000 -0.465) 0.465 6.920 ( 0.000 -0.000 -6.626) 6.626 7.027 ( -0.000 0.000 2.479) 2.479 7.058 ( 0.000 -0.000 -1.241) 1.241 7.058 ( 0.000 -0.000 -1.241) 1.241 7.371 ( 0.000 -0.000 -4.957) 4.957 7.371 ( 0.000 -0.000 -4.957) 4.957 7.394 ( -0.000 0.000 3.155) 3.155 7.518 ( -0.000 0.000 5.391) 5.391 7.765 ( -0.000 0.000 2.814) 2.814 7.818 ( -0.000 0.000 4.360) 4.360 7.818 ( -0.000 0.000 4.360) 4.360 8.025 ( -0.000 0.000 6.870) 6.870 8.025 ( -0.000 0.000 6.870) 6.870 8.409 ( 0.000 -0.000 -6.431) 6.431 8.409 ( 0.000 -0.000 -6.431) 6.431 8.773 ( 0.000 -0.000 -0.008) 0.008 9.077 ( 0.000 -0.000 -1.198) 1.198 9.077 ( 0.000 0.000 -1.198) 1.198 9.211 ( 0.000 -0.000 -6.556) 6.556 9.428 ( 0.000 0.000 1.584) 1.584 9.428 ( 0.000 0.000 1.584) 1.584 9.573 ( -0.000 0.000 2.592) 2.592 9.675 ( -0.000 0.000 1.369) 1.369 9.960 ( 0.000 -0.000 -2.515) 2.515 9.960 ( 0.000 -0.000 -2.515) 2.515 10.208 ( -0.000 -0.000 1.000) 1.000 10.208 ( -0.000 0.000 1.000) 1.000 10.477 ( -0.000 0.000 1.669) 1.669 ======================= Grid point 60 (24/60) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 1.092 -2.290 13.149) 13.391 1.274 ( -1.314 3.713 13.492) 14.055 1.440 ( -3.199 -3.942 5.266) 7.314 1.587 ( -4.834 1.143 0.355) 4.980 1.663 ( -1.724 -6.143 0.659) 6.415 1.702 ( 0.908 -0.247 -0.407) 1.026 1.785 ( 3.872 8.270 3.384) 9.738 1.829 ( 8.254 3.578 10.342) 13.708 1.856 ( 2.180 -3.767 -0.256) 4.359 2.000 ( -2.355 2.694 -0.176) 3.582 2.039 ( 3.465 -0.007 0.170) 3.469 2.082 ( 3.708 2.893 -0.851) 4.780 2.551 ( -6.086 -2.351 -4.547) 7.952 2.691 ( 6.130 2.058 -2.801) 7.046 2.878 ( -4.440 -4.283 -1.340) 6.313 2.915 ( -1.330 0.874 -0.644) 1.717 2.954 ( -0.401 0.724 -2.419) 2.557 3.072 ( -2.252 1.179 1.094) 2.767 3.106 ( 4.044 -0.995 0.196) 4.169 3.320 ( -0.217 -1.725 -1.636) 2.388 3.350 ( -2.796 1.629 -3.076) 4.465 3.530 ( 4.425 0.637 -4.811) 6.568 3.620 ( 0.837 1.378 1.855) 2.458 3.765 ( -1.959 0.438 -1.435) 2.467 3.834 ( 2.594 -0.395 3.593) 4.449 3.864 ( 3.832 2.864 1.790) 5.108 4.260 ( -5.015 -2.704 1.749) 5.960 4.301 ( -2.197 -1.267 0.099) 2.538 4.357 ( 2.829 -0.126 1.690) 3.298 4.558 ( -3.432 -1.384 -0.931) 3.816 4.753 ( 0.014 0.118 2.562) 2.564 4.789 ( 2.166 0.470 1.101) 2.475 4.939 ( -3.306 -1.352 -0.299) 3.584 5.048 ( 1.816 1.587 -2.990) 3.841 5.067 ( 1.656 1.231 1.893) 2.800 5.382 ( 3.610 1.679 9.586) 10.380 6.056 ( -1.379 -0.924 -0.051) 1.661 6.096 ( -0.382 1.358 0.118) 1.416 6.146 ( 0.573 -0.789 -1.615) 1.886 6.213 ( -2.513 1.152 -0.485) 2.806 6.251 ( 2.899 -0.728 -0.450) 3.023 6.445 ( -0.041 -0.921 -0.628) 1.116 6.826 ( 0.228 -0.340 -4.649) 4.667 6.904 ( 0.747 0.271 -0.483) 0.930 6.925 ( 1.359 1.875 -0.240) 2.328 7.028 ( -0.908 -1.340 0.718) 1.771 7.051 ( -1.698 0.765 0.437) 1.912 7.076 ( 2.464 0.604 0.002) 2.537 7.266 ( -2.467 -0.167 -3.512) 4.295 7.333 ( 3.219 -0.202 -3.812) 4.993 7.455 ( 1.284 1.138 3.185) 3.618 7.598 ( -1.140 -0.479 4.717) 4.876 7.801 ( -2.574 -0.669 2.850) 3.898 7.835 ( -0.610 -1.859 2.374) 3.076 7.897 ( 0.811 1.157 0.852) 1.649 8.075 ( -4.937 -2.442 5.588) 7.846 8.161 ( 0.422 -0.226 -0.378) 0.610 8.212 ( -4.962 -2.934 1.547) 5.969 8.457 ( 8.860 5.000 -2.404) 10.454 8.778 ( -0.161 0.281 0.602) 0.684 9.014 ( -3.670 -1.159 -1.666) 4.194 9.114 ( 4.157 1.835 0.013) 4.544 9.138 ( 2.792 1.083 -4.200) 5.159 9.426 ( -2.224 -1.354 1.824) 3.179 9.463 ( -0.131 0.125 1.506) 1.517 9.629 ( 2.582 0.885 2.118) 3.455 9.708 ( 1.731 1.255 1.051) 2.382 9.908 ( -1.026 -0.585 -2.228) 2.522 9.935 ( 0.982 0.657 -2.178) 2.478 10.176 ( -4.022 -1.320 0.582) 4.272 10.248 ( 2.431 0.408 0.115) 2.468 10.496 ( -1.349 -0.608 1.723) 2.271 ======================= Grid point 61 (25/60) ======================= q-point: (-0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -11.344 -8.383 -0.072) 14.105 1.360 ( -5.407 -1.799 2.513) 6.228 1.440 ( -6.670 -3.144 4.894) 8.850 1.607 ( -5.424 1.888 3.736) 6.852 1.650 ( 2.537 -0.783 4.657) 5.360 1.710 ( 1.986 0.081 2.168) 2.941 1.883 ( 5.562 -5.539 0.454) 7.862 1.906 ( 5.339 2.803 2.040) 6.366 1.991 ( -3.512 5.784 0.441) 6.782 2.043 ( 0.691 3.993 3.325) 5.242 2.090 ( -0.476 2.596 -1.578) 3.075 2.160 ( 10.063 -0.132 3.777) 10.750 2.372 ( -8.468 -4.094 -4.638) 10.487 2.714 ( 3.470 3.181 -3.751) 6.019 2.793 ( -0.381 -3.793 -2.345) 4.476 2.880 ( -3.415 -0.699 -2.273) 4.161 2.926 ( 1.799 1.739 0.545) 2.561 3.066 ( -2.604 0.390 0.438) 2.670 3.138 ( 2.995 0.058 -0.664) 3.068 3.280 ( -5.087 7.997 -1.431) 9.585 3.352 ( 7.402 -7.099 0.986) 10.303 3.520 ( 4.260 0.820 -2.275) 4.898 3.661 ( -1.002 1.254 1.543) 2.226 3.743 ( 0.339 1.181 -0.387) 1.289 3.910 ( 1.455 1.052 1.759) 2.514 3.938 ( 3.546 3.379 1.742) 5.199 4.212 ( -3.640 -2.046 0.758) 4.244 4.277 ( 0.127 -4.166 0.641) 4.217 4.382 ( 0.026 -4.703 0.831) 4.776 4.515 ( -2.718 3.626 -0.338) 4.544 4.758 ( 1.044 -1.911 -3.498) 4.121 4.783 ( -2.568 -0.486 0.949) 2.780 4.909 ( -4.032 -0.161 1.123) 4.189 5.042 ( 1.727 1.267 -1.008) 2.367 5.154 ( -0.065 1.266 5.514) 5.658 5.532 ( 0.754 -0.692 4.540) 4.654 6.048 ( 0.051 1.762 0.151) 1.769 6.086 ( -1.831 0.536 0.422) 1.954 6.141 ( 2.661 -0.790 -1.004) 2.952 6.192 ( -1.939 2.027 -0.325) 2.824 6.264 ( 2.243 -1.632 -0.560) 2.830 6.447 ( 2.240 -1.300 0.898) 2.741 6.791 ( 2.750 0.792 -1.755) 3.357 6.916 ( 1.681 0.889 -0.020) 1.902 6.943 ( 1.220 2.639 -1.050) 3.091 7.019 ( -1.810 -0.595 -1.462) 2.402 7.032 ( -1.044 -0.545 1.484) 1.894 7.102 ( 0.961 1.797 -0.165) 2.045 7.234 ( 1.533 0.317 -0.428) 1.623 7.320 ( 2.292 0.916 -1.496) 2.886 7.531 ( 1.686 0.544 3.406) 3.839 7.624 ( -3.100 -2.196 2.482) 4.538 7.762 ( -3.827 -2.456 -1.990) 4.964 7.849 ( -1.496 -0.082 0.638) 1.629 7.886 ( -1.266 0.781 -1.881) 2.398 8.033 ( -1.740 -3.536 -3.816) 5.485 8.092 ( -3.830 -2.831 5.012) 6.914 8.317 ( 0.931 -2.453 6.754) 7.245 8.549 ( 2.324 6.300 1.745) 6.938 8.785 ( 0.955 1.583 -1.705) 2.515 8.959 ( -2.426 0.128 -0.045) 2.429 9.143 ( 6.323 -3.641 -1.607) 7.471 9.172 ( 1.868 5.005 1.007) 5.436 9.430 ( -2.553 -1.089 2.789) 3.934 9.486 ( -0.173 -0.936 2.425) 2.605 9.684 ( 1.335 0.311 1.082) 1.746 9.752 ( 2.352 1.222 0.878) 2.792 9.865 ( -0.829 -0.456 -1.530) 1.799 9.924 ( 0.838 1.177 -1.286) 1.934 10.132 ( -3.794 -0.368 -0.416) 3.835 10.261 ( 1.844 -1.164 -1.158) 2.469 10.496 ( -2.682 -0.771 1.495) 3.166 ======================= Grid point 62 (26/60) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -16.290 -10.158 -2.130) 19.316 1.170 ( -16.201 -8.342 -3.203) 18.502 1.458 ( -2.875 -1.930 3.214) 4.725 1.642 ( -3.316 2.639 3.534) 5.518 1.680 ( -2.160 -3.871 0.198) 4.437 1.819 ( -0.343 -1.935 2.525) 3.200 1.867 ( -6.057 -2.576 -0.991) 6.656 1.922 ( -4.997 -3.859 -2.465) 6.777 1.992 ( 2.956 -2.446 1.842) 4.256 2.015 ( -1.643 3.638 0.934) 4.099 2.099 ( -2.309 3.717 1.320) 4.571 2.191 ( -1.283 -1.748 -1.948) 2.915 2.388 ( 10.720 2.807 2.061) 11.272 2.684 ( 0.607 3.729 -3.913) 5.440 2.739 ( 0.820 -1.697 -2.764) 3.345 2.862 ( 3.532 -0.778 0.266) 3.626 2.963 ( -0.358 3.659 -0.264) 3.686 3.047 ( -0.571 -0.803 -0.061) 0.987 3.144 ( 0.602 -0.378 -1.041) 1.261 3.268 ( -5.111 8.184 0.263) 9.652 3.404 ( 8.676 -9.240 0.439) 12.683 3.562 ( 2.980 2.593 0.987) 4.072 3.663 ( -2.482 1.754 0.650) 3.108 3.768 ( 1.735 0.638 0.833) 2.028 3.918 ( 0.195 0.424 -2.052) 2.105 4.039 ( 0.133 5.011 4.779) 6.926 4.213 ( 0.950 -1.638 2.017) 2.766 4.274 ( 3.585 -5.985 0.654) 7.007 4.338 ( -2.187 -4.704 -0.387) 5.202 4.534 ( -0.278 7.239 -0.281) 7.250 4.691 ( 1.087 -2.071 -3.488) 4.199 4.745 ( -3.730 -1.870 -0.398) 4.191 4.886 ( -4.212 -0.673 1.917) 4.676 5.049 ( -1.364 1.637 -0.406) 2.169 5.232 ( -0.710 -1.497 4.959) 5.229 5.512 ( -6.270 -3.270 -1.211) 7.174 6.063 ( -0.502 1.356 0.160) 1.454 6.106 ( 0.162 2.822 0.756) 2.926 6.140 ( 1.868 -1.469 -0.449) 2.418 6.192 ( 0.858 0.117 -0.329) 0.926 6.274 ( 2.549 0.396 0.214) 2.588 6.513 ( 5.804 0.161 2.445) 6.300 6.828 ( 4.137 3.271 -0.485) 5.297 6.940 ( 0.339 2.091 -0.146) 2.123 6.945 ( 2.195 0.994 -1.939) 3.093 6.991 ( 1.400 0.172 -0.278) 1.438 7.045 ( -1.568 -0.569 1.641) 2.340 7.132 ( 0.580 2.381 2.226) 3.311 7.255 ( 3.542 0.545 -0.832) 3.679 7.350 ( 1.475 2.212 0.922) 2.814 7.575 ( -2.028 -0.829 1.309) 2.552 7.608 ( -0.020 -4.024 1.440) 4.274 7.672 ( -3.817 -1.155 -2.236) 4.572 7.809 ( -3.977 -1.331 -0.636) 4.242 7.845 ( -0.929 1.551 -2.895) 3.413 7.960 ( -0.548 -2.695 -1.714) 3.240 8.136 ( -0.885 -2.585 5.549) 6.185 8.406 ( 1.007 -2.907 6.280) 6.993 8.628 ( -2.335 3.681 4.399) 6.192 8.738 ( 0.953 4.009 -8.069) 9.061 8.963 ( -0.301 0.713 1.151) 1.387 9.136 ( 2.225 -2.278 -2.075) 3.800 9.264 ( 4.350 1.336 3.600) 5.802 9.439 ( -3.239 -1.693 3.094) 4.788 9.529 ( 0.332 -0.615 2.938) 3.020 9.679 ( -3.386 -1.114 0.134) 3.567 9.789 ( 0.145 -1.378 1.106) 1.773 9.848 ( 0.740 1.729 -1.103) 2.180 9.914 ( 0.613 0.401 -1.233) 1.434 10.081 ( -2.466 0.529 -1.883) 3.148 10.240 ( 0.803 -2.039 -1.811) 2.843 10.480 ( -3.104 -0.768 0.959) 3.338 ======================= Grid point 63 (27/60) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -18.379 -9.787 -1.621) 20.886 0.899 ( -19.307 -11.518 1.307) 22.520 1.368 ( -24.168 -13.572 -0.727) 27.728 1.475 ( -6.873 -4.374 0.672) 8.174 1.679 ( 0.880 -1.832 0.983) 2.258 1.723 ( -2.333 0.005 -0.455) 2.377 1.892 ( 0.499 0.348 -0.148) 0.626 1.927 ( 0.986 -0.620 0.805) 1.416 1.968 ( -3.913 -3.001 -0.740) 4.987 2.045 ( 2.405 -0.693 0.954) 2.679 2.092 ( -4.668 4.188 0.042) 6.271 2.156 ( -0.213 -2.820 -0.701) 2.913 2.540 ( 9.675 3.279 0.951) 10.260 2.675 ( 3.023 3.656 -2.204) 5.231 2.729 ( 2.059 2.666 -0.478) 3.402 2.920 ( 4.062 -1.618 1.962) 4.793 2.953 ( -1.610 2.351 -0.906) 2.990 3.043 ( 1.761 0.159 -1.309) 2.200 3.116 ( -1.209 -0.387 -0.877) 1.543 3.291 ( -2.895 7.700 1.753) 8.411 3.419 ( 6.235 -9.576 -1.555) 11.533 3.598 ( -3.886 3.275 1.551) 5.313 3.682 ( 1.705 2.124 0.591) 2.787 3.788 ( -1.133 -2.075 1.246) 2.672 3.880 ( 1.589 -0.011 -3.170) 3.546 4.117 ( -4.188 3.387 3.221) 6.276 4.228 ( 0.856 -6.978 2.875) 7.596 4.276 ( -4.191 -0.766 -1.663) 4.574 4.318 ( 4.056 0.272 0.369) 4.081 4.556 ( 2.251 1.732 -1.988) 3.466 4.687 ( 4.888 4.426 -1.089) 6.683 4.705 ( -2.724 -0.951 1.128) 3.098 4.878 ( -0.388 -0.896 0.920) 1.342 5.008 ( -4.821 -2.132 -0.021) 5.271 5.270 ( -0.660 -3.360 2.213) 4.077 5.368 ( -8.915 -2.668 -3.027) 9.785 6.069 ( 0.445 0.046 -0.004) 0.448 6.097 ( 1.070 -0.404 -1.825) 2.154 6.160 ( -1.355 1.249 0.228) 1.857 6.201 ( 1.317 -0.228 0.827) 1.572 6.323 ( 1.952 1.408 0.912) 2.574 6.631 ( 7.811 3.246 1.226) 8.548 6.871 ( 2.797 3.378 -1.003) 4.498 6.934 ( 1.033 1.671 -1.822) 2.679 6.977 ( 3.695 0.489 0.419) 3.751 7.029 ( 1.789 0.994 1.461) 2.514 7.039 ( -0.113 -0.005 -0.288) 0.309 7.222 ( 2.769 2.002 4.454) 5.614 7.288 ( 2.808 1.615 -0.162) 3.243 7.360 ( 1.029 -0.375 -2.898) 3.098 7.559 ( -0.731 -1.013 -0.014) 1.250 7.586 ( -2.237 -1.142 -2.009) 3.216 7.629 ( -2.696 0.418 2.867) 3.958 7.758 ( -3.155 -1.956 0.244) 3.721 7.798 ( -0.209 -0.920 -2.897) 3.047 7.928 ( -1.925 -1.400 0.376) 2.410 8.188 ( 2.339 1.583 -2.499) 3.771 8.511 ( 0.548 -0.516 2.837) 2.935 8.592 ( -0.785 1.199 -5.297) 5.487 8.701 ( -1.634 -1.331 5.825) 6.194 8.978 ( 1.140 -0.297 0.000) 1.178 9.124 ( 0.274 0.503 -0.021) 0.573 9.366 ( 1.958 2.157 2.895) 4.107 9.445 ( -2.399 -3.237 3.316) 5.218 9.538 ( -3.159 -1.011 -0.481) 3.352 9.627 ( -3.276 -1.460 -0.438) 3.613 9.772 ( -3.300 -1.205 -2.398) 4.254 9.814 ( -1.690 -1.903 1.962) 3.213 9.946 ( 3.535 0.942 1.080) 3.814 10.037 ( -1.075 0.924 -1.579) 2.122 10.200 ( -0.600 -0.960 -2.064) 2.354 10.455 ( -2.575 -1.399 0.598) 2.991 ======================= Grid point 64 (28/60) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -16.169 -7.103 7.459) 19.171 0.722 ( -17.787 -11.241 10.805) 23.654 1.073 ( -26.803 -16.606 13.714) 34.384 1.411 ( -3.509 -3.309 -0.571) 4.857 1.684 ( 2.284 -2.716 -0.728) 3.622 1.700 ( -0.316 1.375 -1.056) 1.762 1.844 ( -0.067 -3.238 -3.437) 4.723 1.914 ( -0.854 1.542 -1.149) 2.104 1.943 ( -0.258 -0.944 -0.951) 1.365 2.054 ( -1.487 -2.097 -0.170) 2.576 2.074 ( -2.410 1.700 0.705) 3.033 2.113 ( -2.456 -2.171 -0.822) 3.379 2.646 ( 5.867 3.131 -0.651) 6.682 2.725 ( 5.431 3.015 0.922) 6.279 2.788 ( 2.770 4.935 0.863) 5.724 2.917 ( -4.839 -0.097 -0.172) 4.843 2.965 ( -0.061 -3.210 1.789) 3.675 3.057 ( 3.249 2.531 -1.150) 4.276 3.123 ( 5.108 0.840 -0.542) 5.205 3.321 ( -0.204 -0.635 -1.069) 1.260 3.385 ( 1.321 -0.878 -0.811) 1.782 3.601 ( -3.493 2.278 1.527) 4.441 3.704 ( 0.903 0.447 -0.474) 1.114 3.765 ( -4.442 -4.214 2.416) 6.582 3.850 ( 1.421 0.675 -3.539) 3.872 4.092 ( -5.903 0.999 -2.811) 6.614 4.176 ( -5.689 -1.378 -1.365) 6.010 4.254 ( -1.059 -4.035 3.655) 5.547 4.331 ( 1.267 0.921 -1.883) 2.449 4.565 ( 2.970 -0.127 -1.277) 3.236 4.699 ( -3.158 -0.038 1.767) 3.619 4.743 ( 3.602 1.233 -3.638) 5.266 4.882 ( 2.656 2.238 -2.428) 4.238 4.993 ( -0.325 -3.369 6.363) 7.207 5.226 ( -6.366 0.157 -1.280) 6.495 5.264 ( -0.641 -5.780 -1.071) 5.914 6.067 ( 0.779 -1.244 -0.571) 1.575 6.087 ( 1.205 0.440 -0.712) 1.467 6.153 ( -0.925 1.309 -0.257) 1.623 6.221 ( -0.239 1.109 0.540) 1.256 6.329 ( -2.681 -1.199 0.053) 2.937 6.684 ( 1.565 2.510 -6.644) 7.273 6.900 ( 1.753 1.343 -0.380) 2.241 6.925 ( 0.776 0.943 -1.356) 1.825 7.014 ( 2.699 1.000 -2.160) 3.599 7.034 ( 1.913 0.555 -0.973) 2.216 7.079 ( 1.723 -0.001 1.417) 2.231 7.199 ( -3.124 -2.059 -9.512) 10.221 7.322 ( 1.140 0.306 -0.118) 1.186 7.372 ( 2.294 -0.335 4.896) 5.417 7.520 ( 0.733 -1.329 -2.740) 3.133 7.553 ( -1.444 1.201 -3.170) 3.684 7.652 ( -3.774 5.126 -1.977) 6.666 7.705 ( -1.775 -3.742 0.264) 4.150 7.744 ( -0.034 -4.438 2.161) 4.936 7.910 ( -3.302 -0.324 1.527) 3.652 8.019 ( -5.573 -1.638 -8.918) 10.643 8.448 ( 1.049 5.083 -4.198) 6.675 8.638 ( -1.896 -2.783 1.924) 3.878 8.810 ( 3.509 -4.270 4.462) 7.103 9.007 ( 5.406 -1.367 1.543) 5.786 9.140 ( -1.856 2.080 1.586) 3.207 9.364 ( -4.494 5.102 -4.267) 8.027 9.424 ( -4.303 -2.520 -0.386) 5.001 9.491 ( -0.328 -3.541 1.046) 3.707 9.559 ( -2.827 -0.812 -3.242) 4.378 9.688 ( -4.535 -2.596 1.529) 5.444 9.949 ( 4.328 2.635 9.397) 10.676 9.992 ( 3.882 -0.315 1.316) 4.111 10.026 ( 0.284 0.313 -0.108) 0.436 10.162 ( -1.345 1.910 -1.328) 2.687 10.440 ( -0.835 -1.824 1.251) 2.364 ======================= Grid point 67 (29/60) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.718 -2.735 8.062) 8.543 1.459 ( 0.893 1.831 5.005) 5.403 1.546 ( -1.203 -2.702 6.247) 6.912 1.608 ( 7.147 -5.460 3.144) 9.528 1.659 ( -8.212 -5.135 2.102) 9.911 1.739 ( 6.744 -2.432 0.436) 7.182 1.768 ( -4.909 4.641 2.189) 7.102 1.862 ( -2.436 2.857 0.934) 3.869 1.970 ( 1.929 1.383 5.636) 6.115 2.020 ( 3.514 3.188 0.442) 4.765 2.054 ( 0.704 2.637 -0.947) 2.889 2.084 ( -3.055 8.159 3.978) 9.578 2.484 ( 0.374 -6.514 -4.715) 8.050 2.640 ( -0.294 6.717 -3.527) 7.592 2.838 ( -1.208 -4.521 -3.035) 5.577 2.898 ( 0.612 -1.479 -0.933) 1.853 2.935 ( 0.696 2.522 -1.268) 2.908 3.073 ( 1.441 -1.995 -0.027) 2.461 3.126 ( -1.905 2.309 0.693) 3.073 3.239 ( 2.208 -8.210 -0.684) 8.529 3.370 ( -1.410 5.610 -0.666) 5.823 3.453 ( -1.129 3.152 -3.189) 4.624 3.660 ( 0.831 1.643 2.027) 2.739 3.746 ( 0.360 -0.970 -0.264) 1.067 3.882 ( -0.178 2.617 1.644) 3.096 3.892 ( 0.010 3.014 1.588) 3.407 4.282 ( -0.816 -2.587 -1.066) 2.915 4.304 ( 0.305 -4.676 1.117) 4.817 4.353 ( -0.708 -0.912 0.182) 1.169 4.552 ( 0.434 0.574 -1.243) 1.437 4.762 ( -1.653 -1.676 -0.574) 2.423 4.796 ( 0.909 -0.627 0.467) 1.199 4.968 ( 2.301 1.391 0.749) 2.791 5.010 ( -1.458 -3.140 1.052) 3.618 5.144 ( 0.713 6.470 5.945) 8.815 5.511 ( -0.504 1.452 6.481) 6.661 6.057 ( 0.369 -1.595 -0.157) 1.645 6.086 ( 1.052 -0.513 -0.977) 1.525 6.127 ( -1.581 2.317 -0.798) 2.916 6.211 ( 2.518 -3.279 0.186) 4.139 6.244 ( -1.899 0.859 0.255) 2.099 6.430 ( -0.764 1.902 -1.900) 2.795 6.756 ( -0.198 -0.729 -3.242) 3.329 6.895 ( -0.258 0.551 -0.444) 0.753 6.929 ( 0.651 3.556 0.047) 3.616 7.034 ( 0.030 -3.246 -0.456) 3.278 7.053 ( -0.150 0.033 0.934) 0.947 7.084 ( 0.723 2.250 0.065) 2.364 7.224 ( -0.211 -1.489 -1.551) 2.160 7.286 ( -0.168 2.948 -1.983) 3.557 7.509 ( -0.069 0.363 4.330) 4.345 7.661 ( -0.117 -1.813 3.017) 3.522 7.816 ( 0.050 -3.613 -2.855) 4.605 7.857 ( -0.221 -0.993 2.442) 2.646 7.891 ( 0.779 2.065 -2.858) 3.611 8.079 ( -0.643 -4.968 -4.602) 6.802 8.134 ( -0.434 -2.245 0.801) 2.422 8.329 ( -1.423 -2.020 9.387) 9.707 8.476 ( 2.207 8.614 4.272) 9.866 8.772 ( 0.136 -1.117 -1.586) 1.945 9.010 ( 2.010 -2.814 -1.135) 3.640 9.066 ( -3.118 0.292 0.465) 3.166 9.146 ( 0.686 7.712 0.527) 7.760 9.465 ( 0.506 -1.019 2.292) 2.558 9.489 ( -0.618 0.655 1.797) 2.010 9.662 ( -0.270 1.595 2.479) 2.960 9.725 ( 0.119 0.987 1.305) 1.640 9.885 ( -0.236 -0.214 -1.235) 1.276 9.903 ( 0.399 0.840 -1.345) 1.635 10.174 ( 0.900 -3.423 -1.403) 3.807 10.241 ( -0.985 1.873 -0.481) 2.171 10.525 ( 0.188 -1.586 1.724) 2.350 ======================= Grid point 68 (30/60) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -12.651 -7.551 0.373) 14.738 1.456 ( -6.771 -0.247 2.178) 7.118 1.525 ( -6.849 -4.575 -0.489) 8.251 1.660 ( 3.479 -6.793 2.582) 8.057 1.720 ( 4.404 3.911 5.145) 7.821 1.766 ( -5.204 0.874 3.578) 6.375 1.799 ( 4.123 -2.517 0.624) 4.870 1.916 ( 2.727 1.550 2.463) 3.989 2.042 ( -0.235 2.778 -0.835) 2.910 2.086 ( 1.524 4.373 -1.017) 4.741 2.111 ( 7.041 0.835 4.183) 8.233 2.152 ( -2.745 6.093 2.087) 7.001 2.341 ( -4.818 -6.875 -4.364) 9.462 2.637 ( 3.309 6.319 -4.599) 8.487 2.743 ( -2.997 -3.791 -2.570) 5.474 2.888 ( -2.204 -0.401 -0.381) 2.273 2.931 ( 0.587 2.764 -0.271) 2.839 3.086 ( 4.439 -1.364 -0.426) 4.664 3.113 ( -3.749 0.473 0.621) 3.829 3.244 ( 5.717 -7.692 0.722) 9.611 3.365 ( -3.933 7.282 0.077) 8.276 3.471 ( 3.438 1.915 0.509) 3.968 3.702 ( 0.922 4.822 0.104) 4.911 3.755 ( -1.208 -1.240 2.246) 2.836 3.915 ( 0.115 1.890 -0.363) 1.928 3.951 ( 5.203 2.764 2.020) 6.229 4.222 ( -2.198 -1.159 -1.545) 2.926 4.263 ( -1.745 -6.879 0.569) 7.120 4.353 ( 1.235 -4.926 0.001) 5.078 4.545 ( -0.310 4.078 -1.462) 4.343 4.701 ( -2.541 -2.068 -2.142) 3.915 4.812 ( -1.285 -0.058 1.560) 2.022 4.995 ( -4.293 -2.041 2.958) 5.598 5.017 ( 3.528 -1.814 1.102) 4.117 5.287 ( -2.843 6.522 6.518) 9.649 5.563 ( 0.101 -0.561 0.046) 0.572 6.051 ( 1.367 -1.191 -0.795) 1.980 6.086 ( 0.748 0.957 -0.079) 1.218 6.126 ( -0.512 1.371 0.902) 1.719 6.209 ( -0.660 -1.552 -0.393) 1.731 6.236 ( 0.271 -0.708 0.071) 0.762 6.419 ( 2.643 1.646 -1.440) 3.430 6.733 ( 3.559 -1.029 -0.783) 3.787 6.894 ( 1.021 1.987 -1.327) 2.598 6.960 ( -0.544 4.710 0.057) 4.742 6.994 ( -0.885 -1.974 -1.285) 2.516 7.068 ( -0.332 -0.115 1.974) 2.005 7.118 ( 1.067 2.631 0.912) 2.982 7.201 ( 0.540 -1.060 -0.605) 1.335 7.302 ( 2.642 1.129 -0.080) 2.874 7.584 ( 0.252 -0.586 4.424) 4.470 7.651 ( -3.381 -2.978 -0.577) 4.542 7.730 ( -0.913 -0.713 -3.044) 3.257 7.844 ( 0.831 2.408 -5.273) 5.856 7.875 ( -1.161 -1.182 0.926) 1.898 7.976 ( -2.169 -4.960 -1.987) 5.767 8.132 ( 0.944 -0.794 0.302) 1.270 8.436 ( -2.592 -1.787 8.302) 8.879 8.631 ( 2.185 4.289 5.453) 7.274 8.717 ( 0.773 -0.147 -5.606) 5.661 8.979 ( -0.773 -1.780 -0.916) 2.146 9.082 ( 1.103 -0.830 1.898) 2.347 9.223 ( 0.715 6.583 2.385) 7.038 9.504 ( -2.461 0.537 3.078) 3.977 9.516 ( 0.696 -0.310 2.558) 2.669 9.713 ( -0.166 0.278 2.754) 2.773 9.756 ( 1.187 0.571 1.163) 1.757 9.862 ( -1.266 0.093 -0.259) 1.296 9.908 ( 0.741 0.939 -0.345) 1.245 10.117 ( -0.515 -3.224 -3.041) 4.462 10.232 ( -0.414 1.450 -1.134) 1.887 10.531 ( -1.343 -1.864 1.146) 2.568 ======================= Grid point 69 (31/60) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -17.303 -6.592 -0.825) 18.534 1.286 ( -17.565 -4.733 0.032) 18.191 1.505 ( -1.687 -2.422 1.123) 3.157 1.654 ( 0.434 -5.443 -0.952) 5.543 1.753 ( -5.825 1.752 1.308) 6.222 1.840 ( 4.531 -3.855 0.877) 6.013 1.854 ( 3.584 1.785 2.852) 4.916 1.938 ( -10.221 -1.103 -3.064) 10.727 1.989 ( 0.749 -1.200 1.953) 2.411 2.073 ( -5.225 -0.024 0.456) 5.245 2.166 ( -2.113 4.433 -1.402) 5.107 2.191 ( -3.809 -3.266 1.211) 5.162 2.301 ( 11.900 1.152 1.081) 12.005 2.646 ( 4.933 5.288 -3.570) 8.065 2.665 ( -2.151 -0.230 -1.711) 2.759 2.868 ( -1.117 0.978 1.275) 1.957 2.965 ( 2.784 2.052 -0.564) 3.504 3.072 ( -4.845 0.281 -0.226) 4.858 3.118 ( 2.453 -1.442 0.071) 2.846 3.265 ( 5.871 -7.843 0.197) 9.800 3.374 ( -3.979 6.564 0.464) 7.690 3.546 ( 5.680 2.460 1.282) 6.321 3.739 ( -1.997 5.565 0.044) 5.913 3.771 ( 0.127 -1.670 2.060) 2.655 3.895 ( -2.008 -0.331 -1.209) 2.367 4.093 ( 8.543 3.426 4.017) 10.043 4.201 ( 1.473 -5.954 -1.400) 6.291 4.227 ( 0.181 -1.856 2.553) 3.161 4.317 ( -0.398 -3.398 -1.506) 3.738 4.536 ( -0.037 2.302 -2.124) 3.132 4.641 ( -1.054 0.833 -1.938) 2.358 4.809 ( -5.762 1.359 2.360) 6.373 4.960 ( -5.426 -2.915 0.075) 6.160 5.058 ( 2.005 -5.967 3.261) 7.089 5.329 ( -7.105 3.128 1.784) 7.966 5.522 ( -3.552 -0.969 -2.180) 4.279 6.042 ( 2.098 -1.273 -1.472) 2.862 6.090 ( -0.739 1.800 -1.069) 2.221 6.162 ( 1.894 -0.775 1.448) 2.507 6.190 ( -1.533 0.059 0.828) 1.743 6.254 ( 3.401 1.456 0.344) 3.715 6.466 ( 7.088 2.115 -0.362) 7.406 6.785 ( 5.922 -0.495 0.792) 5.995 6.899 ( 2.018 1.994 -1.473) 3.197 6.946 ( -1.501 2.292 -1.319) 3.041 6.994 ( 0.291 1.853 0.388) 1.916 7.083 ( -2.639 -1.825 1.432) 3.514 7.167 ( 2.638 2.112 0.839) 3.482 7.217 ( 3.481 0.986 0.643) 3.674 7.318 ( 2.349 -1.637 -1.369) 3.174 7.577 ( -0.959 -1.503 -1.104) 2.097 7.647 ( -2.950 1.259 1.781) 3.668 7.690 ( -2.370 -0.826 0.871) 2.657 7.782 ( 0.842 1.597 -4.666) 5.003 7.842 ( -4.021 -1.511 -0.115) 4.297 7.934 ( 0.967 -2.888 0.269) 3.058 8.146 ( 1.948 1.171 -1.350) 2.643 8.528 ( -1.867 -1.051 7.884) 8.170 8.604 ( -0.415 0.016 -8.170) 8.180 8.722 ( -0.417 -1.008 3.133) 3.317 8.957 ( 0.629 -1.131 -0.698) 1.470 9.115 ( 0.796 0.636 1.319) 1.667 9.321 ( 1.640 3.252 4.716) 5.959 9.512 ( -3.197 -0.202 1.660) 3.608 9.560 ( -0.116 0.040 1.534) 1.539 9.712 ( -3.338 -3.140 0.170) 4.586 9.796 ( 1.532 0.103 1.470) 2.125 9.851 ( -1.970 0.358 -0.343) 2.032 9.914 ( -0.530 0.891 1.566) 1.878 10.047 ( 0.095 -2.826 -2.692) 3.904 10.215 ( -0.880 1.995 -1.383) 2.581 10.510 ( -2.333 -1.980 0.097) 3.061 ======================= Grid point 70 (32/60) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -18.795 -3.409 2.458) 19.259 1.102 ( -18.279 -6.177 5.497) 20.062 1.456 ( -3.015 -4.232 -1.529) 5.416 1.573 ( -8.120 -4.166 -0.356) 9.134 1.709 ( -6.460 0.709 0.498) 6.517 1.760 ( -10.812 -5.015 1.812) 12.055 1.866 ( -0.238 -2.593 -0.753) 2.711 1.893 ( 2.777 -2.196 -1.167) 3.728 1.983 ( -3.769 -1.130 -0.611) 3.982 2.053 ( -0.038 1.414 1.211) 1.862 2.145 ( -2.038 -3.689 0.185) 4.218 2.158 ( -2.523 4.064 -0.581) 4.819 2.458 ( 11.476 2.102 1.225) 11.731 2.649 ( 1.201 1.567 -0.154) 1.980 2.695 ( 5.378 6.104 -1.731) 8.318 2.913 ( 1.839 0.603 2.538) 3.192 2.990 ( 2.558 2.424 -1.179) 3.716 3.024 ( -4.505 0.761 0.375) 4.584 3.107 ( -0.235 -2.835 -1.296) 3.125 3.283 ( 5.067 -6.439 0.207) 8.196 3.371 ( -2.934 4.224 -0.353) 5.155 3.639 ( 4.888 2.240 0.879) 5.448 3.713 ( -4.415 3.523 -1.577) 5.864 3.800 ( 0.711 -3.086 2.246) 3.883 3.864 ( -2.428 0.391 0.638) 2.541 4.134 ( -0.074 -4.705 -2.067) 5.140 4.245 ( 1.543 -3.910 1.803) 4.574 4.268 ( 1.219 0.019 -0.203) 1.236 4.300 ( 3.483 3.829 1.855) 5.498 4.501 ( -0.708 -0.566 -2.545) 2.702 4.650 ( 3.383 3.900 -0.326) 5.173 4.774 ( -6.242 1.902 -0.272) 6.531 4.883 ( -2.441 -2.636 -0.343) 3.609 5.073 ( -3.098 -8.884 4.605) 10.475 5.265 ( -3.403 -1.068 -2.429) 4.315 5.422 ( -9.156 1.141 -1.263) 9.312 6.043 ( 2.208 0.230 -0.583) 2.295 6.069 ( -0.541 0.344 -1.265) 1.419 6.167 ( 0.182 -0.604 -0.501) 0.806 6.211 ( 0.636 0.451 0.808) 1.123 6.324 ( 3.415 1.061 1.556) 3.900 6.562 ( 8.125 3.596 -1.285) 8.978 6.846 ( 3.666 0.688 0.153) 3.733 6.912 ( 1.652 2.507 -1.143) 3.213 6.949 ( 1.761 0.846 0.157) 1.960 7.007 ( 1.013 -0.704 -1.067) 1.631 7.058 ( -1.298 -1.253 1.053) 2.089 7.186 ( 3.405 -1.939 -3.945) 5.560 7.284 ( 2.773 1.089 1.376) 3.281 7.323 ( 1.732 0.062 1.971) 2.625 7.541 ( -2.096 0.733 -2.542) 3.376 7.593 ( -2.294 -0.384 -2.605) 3.492 7.705 ( -1.577 4.792 -1.310) 5.212 7.750 ( -1.723 -2.891 2.675) 4.299 7.786 ( -3.891 -1.962 -0.246) 4.364 7.947 ( 0.091 -0.758 1.651) 1.819 8.101 ( -2.233 2.275 -6.452) 7.197 8.451 ( -0.989 1.581 -7.621) 7.846 8.674 ( 0.762 0.917 7.669) 7.761 8.721 ( 1.174 -8.235 1.889) 8.530 8.948 ( 1.059 -0.599 -0.821) 1.468 9.157 ( 0.244 1.059 2.371) 2.608 9.419 ( 0.451 3.415 0.856) 3.549 9.466 ( -2.211 -3.169 -1.416) 4.116 9.556 ( -3.086 -0.353 0.455) 3.139 9.627 ( -4.219 -4.153 -2.577) 6.456 9.792 ( -4.486 0.223 0.493) 4.518 9.874 ( 2.442 -1.903 5.510) 6.320 9.952 ( 0.567 1.338 0.853) 1.686 10.015 ( 0.804 -1.501 -0.261) 1.723 10.197 ( -1.669 3.735 -1.257) 4.280 10.471 ( -1.992 -2.187 -0.136) 2.961 ======================= Grid point 71 (33/60) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -13.852 -0.574 11.660) 18.115 1.036 ( -14.831 -5.212 12.752) 20.242 1.378 ( -0.654 -3.601 -1.757) 4.060 1.478 ( -15.061 -1.123 7.508) 16.866 1.669 ( -3.376 1.821 0.206) 3.842 1.686 ( -3.039 -2.485 -0.121) 3.928 1.806 ( -2.509 -2.815 -1.157) 3.945 1.869 ( 1.448 -3.616 -1.977) 4.368 1.951 ( -3.768 1.105 -1.478) 4.196 2.041 ( -0.524 -1.701 0.066) 1.781 2.110 ( -1.786 -2.857 -0.210) 3.376 2.153 ( -4.237 3.845 0.789) 5.776 2.577 ( 8.047 1.472 -1.411) 8.301 2.701 ( 4.608 3.294 0.996) 5.751 2.762 ( 4.702 2.063 -0.365) 5.148 2.959 ( -0.123 -2.019 0.985) 2.250 3.004 ( -3.935 2.571 1.525) 4.942 3.019 ( 3.512 1.189 -1.222) 3.904 3.069 ( 3.054 0.975 -1.947) 3.751 3.273 ( -0.329 -5.964 -0.270) 5.979 3.375 ( 0.746 4.044 -0.071) 4.113 3.669 ( -0.856 3.316 -2.936) 4.511 3.698 ( 0.538 1.754 2.095) 2.785 3.793 ( -3.261 -6.527 0.634) 7.324 3.849 ( -3.189 -0.867 0.966) 3.443 4.084 ( -1.615 1.182 -2.950) 3.565 4.178 ( -3.241 -4.930 -2.249) 6.314 4.280 ( 1.304 0.002 -3.127) 3.388 4.308 ( -3.657 -1.414 1.895) 4.355 4.510 ( 5.551 1.256 -0.085) 5.692 4.694 ( 0.617 0.702 0.171) 0.950 4.758 ( -0.967 0.329 2.649) 2.839 4.865 ( -0.128 2.777 -0.704) 2.868 5.063 ( -0.977 -6.740 4.121) 7.960 5.198 ( -0.810 -2.423 -2.233) 3.393 5.333 ( -9.747 2.496 1.337) 10.150 6.049 ( -0.225 -0.513 -0.415) 0.697 6.076 ( 2.586 2.054 0.677) 3.371 6.158 ( -0.153 0.396 -0.693) 0.813 6.221 ( 0.946 0.650 -0.693) 1.341 6.348 ( -1.585 -2.223 0.123) 2.732 6.560 ( 0.700 -1.269 -7.145) 7.291 6.879 ( 3.329 1.296 -1.208) 3.771 6.930 ( 0.346 2.316 0.304) 2.362 6.969 ( 0.941 0.262 -1.546) 1.829 6.974 ( 1.918 -0.949 -1.955) 2.898 7.084 ( 1.025 -1.461 1.548) 2.362 7.104 ( -2.813 -0.593 -3.295) 4.373 7.308 ( 1.975 -1.483 0.175) 2.476 7.403 ( 2.111 -0.425 1.394) 2.565 7.467 ( -0.778 1.511 -3.123) 3.555 7.530 ( -2.506 2.055 -2.446) 4.061 7.672 ( -2.127 0.618 0.591) 2.293 7.752 ( -2.230 -0.378 1.435) 2.679 7.807 ( -0.621 0.391 5.663) 5.710 7.976 ( -2.857 0.150 1.827) 3.395 7.992 ( -1.572 0.333 -0.692) 1.750 8.361 ( 2.479 2.427 -7.638) 8.389 8.639 ( -3.692 -8.393 0.192) 9.171 8.817 ( 1.762 0.476 2.021) 2.723 8.974 ( 4.012 0.237 1.564) 4.313 9.181 ( -2.364 -1.181 1.054) 2.845 9.315 ( -1.794 0.636 -6.293) 6.574 9.461 ( -3.059 -1.011 -2.327) 3.975 9.489 ( -3.758 -4.749 0.162) 6.058 9.574 ( -1.676 1.993 1.893) 3.220 9.758 ( -4.713 -0.905 1.254) 4.960 9.956 ( 1.080 -0.431 -1.025) 1.550 9.992 ( 3.015 -2.275 1.456) 4.048 10.036 ( 3.268 -0.063 3.704) 4.940 10.198 ( -1.291 6.011 -0.011) 6.148 10.451 ( -0.432 -1.779 0.845) 2.017 ======================= Grid point 74 (34/60) ======================= q-point: ( 0.29 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 12.741 -6.605 -0.928) 14.381 1.436 ( 7.666 -3.342 1.748) 8.543 1.537 ( 4.966 -2.610 1.710) 5.865 1.634 ( -0.601 -5.978 3.990) 7.212 1.717 ( -5.178 1.354 2.702) 5.995 1.781 ( 3.766 1.761 4.554) 6.167 1.893 ( -7.028 2.110 2.364) 7.710 1.919 ( -4.964 -1.622 2.351) 5.727 1.998 ( 5.722 5.321 0.477) 7.828 2.014 ( -2.821 -1.490 1.091) 3.371 2.064 ( 0.597 1.835 -0.882) 2.122 2.229 ( -3.041 6.712 2.364) 7.739 2.333 ( 4.703 -6.827 -4.344) 9.359 2.624 ( -1.421 3.842 -4.726) 6.254 2.784 ( 0.105 0.401 -2.383) 2.419 2.868 ( 2.027 -1.364 -0.261) 2.457 2.930 ( 0.862 1.991 0.452) 2.216 3.041 ( -0.792 -3.103 -1.251) 3.439 3.142 ( 0.996 2.055 -0.380) 2.315 3.206 ( -2.226 -7.078 1.817) 7.639 3.432 ( -0.669 7.585 1.316) 7.727 3.471 ( -4.603 2.545 -1.172) 5.389 3.672 ( 1.300 1.763 -0.091) 2.192 3.760 ( 0.760 -0.381 2.660) 2.793 3.899 ( -1.048 0.802 -0.589) 1.445 3.953 ( -2.862 1.762 2.263) 4.051 4.231 ( 1.924 -0.727 -1.340) 2.455 4.301 ( -0.556 -2.455 0.674) 2.605 4.359 ( -3.834 -3.457 -1.433) 5.358 4.520 ( 3.231 1.180 -0.829) 3.538 4.749 ( 0.685 0.096 -1.572) 1.717 4.792 ( 1.965 -0.041 1.374) 2.398 4.936 ( 3.343 -4.276 1.375) 5.599 5.041 ( -0.623 -2.550 2.408) 3.562 5.277 ( 2.583 5.646 6.978) 9.340 5.576 ( -0.137 0.476 -0.225) 0.544 6.033 ( -0.417 -1.460 0.014) 1.518 6.102 ( -0.607 -0.118 2.216) 2.301 6.138 ( -0.301 3.359 -1.377) 3.642 6.172 ( 0.724 -3.373 0.214) 3.456 6.258 ( -0.404 0.024 -0.705) 0.813 6.433 ( -3.687 3.247 -2.226) 5.393 6.729 ( -3.196 -0.880 -1.757) 3.752 6.902 ( -1.433 0.694 -0.559) 1.687 6.950 ( 1.242 4.822 0.267) 4.986 6.997 ( 0.706 -1.883 -0.991) 2.242 7.068 ( 0.099 -0.322 1.775) 1.806 7.094 ( 0.250 0.900 1.428) 1.706 7.224 ( -0.892 0.492 -0.606) 1.186 7.287 ( -2.450 0.344 -0.303) 2.493 7.587 ( -0.307 0.072 4.013) 4.025 7.675 ( 2.053 -1.473 1.348) 2.863 7.720 ( 1.355 -1.171 -4.594) 4.931 7.826 ( -0.035 0.778 -4.985) 5.046 7.867 ( 1.712 -2.211 0.927) 2.946 8.005 ( 1.022 -2.729 -2.035) 3.555 8.136 ( -1.824 0.506 -1.095) 2.187 8.454 ( 1.689 -0.168 7.293) 7.488 8.591 ( 0.056 0.790 7.707) 7.747 8.710 ( -0.224 -1.347 -5.503) 5.670 8.968 ( 1.048 -2.213 0.688) 2.543 9.117 ( -2.749 0.751 -1.074) 3.045 9.217 ( -0.520 7.447 3.251) 8.142 9.491 ( 1.661 -0.625 3.339) 3.781 9.535 ( -0.198 1.385 2.289) 2.682 9.713 ( 0.550 -0.391 2.682) 2.765 9.753 ( -1.557 1.192 0.772) 2.108 9.872 ( 1.778 0.612 0.576) 1.967 9.896 ( -1.046 0.021 -0.580) 1.196 10.104 ( 1.298 -4.048 -2.673) 5.022 10.248 ( -0.518 2.538 -1.738) 3.119 10.526 ( 1.671 -2.407 1.360) 3.230 ======================= Grid point 75 (35/60) ======================= q-point: ( 0.43 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 1.110 -5.660 -1.813) 6.046 1.511 ( 1.307 -1.983 2.476) 3.431 1.551 ( 2.880 -4.230 -1.208) 5.258 1.610 ( -9.052 -1.833 0.755) 9.266 1.716 ( 4.547 -3.488 0.898) 5.801 1.860 ( -2.853 1.878 1.157) 3.607 1.879 ( -6.304 1.283 4.654) 7.940 1.932 ( 1.968 -0.554 2.216) 3.015 2.007 ( 3.193 -1.144 -1.635) 3.765 2.066 ( 1.753 4.668 -0.938) 5.073 2.123 ( 3.971 3.570 1.868) 5.657 2.239 ( -0.290 -2.837 0.219) 2.860 2.272 ( -2.326 -2.379 -0.367) 3.347 2.582 ( 1.070 5.280 -4.182) 6.820 2.741 ( -3.300 1.036 -0.859) 3.564 2.896 ( 2.336 0.365 0.435) 2.404 2.936 ( -2.692 2.594 -1.525) 4.037 3.025 ( 4.775 -2.973 0.604) 5.657 3.151 ( -1.837 0.196 -0.251) 1.864 3.191 ( 1.265 -5.719 2.448) 6.348 3.427 ( -2.500 2.719 -0.304) 3.706 3.488 ( -0.022 4.522 0.622) 4.564 3.708 ( 2.559 3.994 -0.316) 4.754 3.804 ( -1.359 0.159 1.960) 2.390 3.914 ( 2.484 0.548 1.477) 2.942 3.965 ( -0.932 0.879 1.951) 2.334 4.196 ( -0.769 -0.803 -2.551) 2.783 4.252 ( -2.009 -3.759 -0.829) 4.342 4.316 ( -0.202 -5.428 0.761) 5.485 4.534 ( 1.065 1.827 -0.766) 2.250 4.704 ( -3.422 -0.390 -1.414) 3.723 4.864 ( 1.097 2.065 2.793) 3.643 4.968 ( 4.666 -5.385 0.737) 7.163 5.050 ( -2.029 -4.349 2.821) 5.567 5.448 ( 0.877 6.114 5.880) 8.528 5.527 ( -0.996 0.275 -4.645) 4.759 6.020 ( -0.351 -1.199 -0.145) 1.258 6.119 ( -2.529 0.501 1.355) 2.913 6.132 ( 0.827 0.219 -0.447) 0.965 6.186 ( 2.607 0.007 0.295) 2.624 6.238 ( -0.799 -1.417 -0.654) 1.753 6.382 ( -0.336 3.043 -2.476) 3.937 6.695 ( 1.167 -1.667 0.317) 2.059 6.880 ( -0.383 0.911 -1.461) 1.764 6.980 ( -0.681 1.983 -0.749) 2.227 6.995 ( 0.008 3.655 0.351) 3.672 7.114 ( -0.003 0.008 3.817) 3.817 7.134 ( 0.726 1.300 1.122) 1.865 7.192 ( -1.516 -1.826 -1.259) 2.687 7.270 ( 1.157 -1.418 -0.320) 1.857 7.596 ( -0.589 -1.173 -1.818) 2.242 7.683 ( 0.382 -0.205 -2.089) 2.133 7.712 ( 0.313 1.556 3.060) 3.447 7.761 ( 0.305 2.747 -3.822) 4.716 7.883 ( 0.999 -1.649 1.100) 2.220 7.946 ( -2.552 -4.146 -1.380) 5.061 8.107 ( 1.211 1.288 -1.907) 2.601 8.554 ( -0.009 -2.642 4.746) 5.432 8.609 ( 0.208 -0.240 -6.125) 6.133 8.723 ( 0.030 -0.095 6.741) 6.741 8.959 ( -0.666 -2.077 -0.201) 2.190 9.098 ( 0.467 1.138 -0.481) 1.321 9.304 ( 0.115 3.930 3.905) 5.541 9.544 ( 0.160 -0.433 1.318) 1.397 9.572 ( -0.673 1.952 2.062) 2.918 9.746 ( -0.198 -2.230 0.602) 2.318 9.767 ( 0.749 -0.431 1.467) 1.703 9.885 ( -1.491 1.041 1.207) 2.183 9.919 ( 0.807 0.896 2.282) 2.581 10.037 ( 0.639 -4.567 -3.164) 5.592 10.231 ( -0.373 3.308 -1.949) 3.858 10.535 ( 0.102 -2.367 0.221) 2.379 ======================= Grid point 77 (36/60) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -12.771 -2.839 0.716) 13.102 1.446 ( -12.027 -3.989 0.879) 12.702 1.519 ( -4.963 -0.374 -0.146) 4.980 1.563 ( 4.761 -4.396 -2.716) 7.026 1.736 ( 5.071 -2.990 -2.576) 6.426 1.830 ( -4.092 -0.780 0.447) 4.190 1.888 ( -2.109 0.751 0.444) 2.282 1.988 ( 0.725 -1.552 -1.394) 2.209 2.017 ( -0.450 4.970 3.293) 5.978 2.087 ( 5.181 -5.192 -0.649) 7.364 2.159 ( 0.033 -0.898 -0.470) 1.014 2.206 ( -6.367 -2.295 1.313) 6.894 2.285 ( 2.143 1.715 3.042) 4.097 2.587 ( 3.712 5.717 -2.246) 7.177 2.703 ( -4.918 3.256 -0.248) 5.904 2.917 ( -1.549 1.628 1.834) 2.900 2.927 ( 3.011 0.696 -1.030) 3.257 3.060 ( 3.056 -4.560 -0.429) 5.506 3.114 ( -2.298 0.618 -0.850) 2.527 3.219 ( 1.383 -3.458 2.402) 4.431 3.425 ( -1.373 2.760 -0.784) 3.181 3.522 ( 3.712 2.893 -0.361) 4.720 3.744 ( 1.568 2.183 -0.725) 2.784 3.807 ( -1.229 -0.529 0.902) 1.614 3.921 ( -3.108 -1.344 1.281) 3.620 4.071 ( 7.451 -2.617 3.988) 8.847 4.146 ( 0.697 -0.525 -1.043) 1.360 4.235 ( 1.358 1.641 -1.010) 2.357 4.289 ( -1.281 -3.824 1.281) 4.231 4.548 ( -1.408 1.935 1.062) 2.618 4.646 ( -2.875 0.997 -1.139) 3.249 4.902 ( -1.786 1.733 1.053) 2.702 4.931 ( -1.541 -5.043 -4.454) 6.902 5.070 ( 0.086 -8.172 6.018) 10.150 5.392 ( -5.627 -0.813 -5.386) 7.832 5.545 ( -1.879 3.007 1.025) 3.691 6.013 ( 0.126 -0.213 0.034) 0.250 6.099 ( -2.302 0.096 -0.654) 2.395 6.140 ( 1.270 -1.106 -0.360) 1.722 6.218 ( 0.257 -0.793 -0.195) 0.856 6.231 ( 3.380 2.058 1.362) 4.185 6.410 ( 5.163 4.611 -0.256) 6.927 6.742 ( 4.919 -1.877 2.173) 5.696 6.865 ( 1.325 1.472 -1.775) 2.660 6.969 ( -1.921 3.516 -0.926) 4.112 7.015 ( -1.322 1.192 0.994) 2.039 7.104 ( -2.306 -3.504 -0.973) 4.306 7.130 ( 0.563 -1.244 -1.687) 2.171 7.222 ( 2.696 1.248 3.091) 4.287 7.286 ( 1.978 -0.661 1.106) 2.361 7.569 ( -0.149 1.546 -1.468) 2.137 7.618 ( 0.270 1.009 -6.019) 6.109 7.732 ( -1.031 1.209 -1.144) 1.958 7.783 ( -1.366 1.318 4.253) 4.657 7.872 ( -4.131 -2.955 0.424) 5.097 7.923 ( 1.723 -0.688 2.123) 2.819 8.104 ( 1.794 1.636 -2.633) 3.581 8.473 ( -0.316 -0.291 -8.880) 8.890 8.623 ( 1.063 -2.268 4.024) 4.740 8.777 ( -3.858 -4.378 4.738) 7.516 8.943 ( -0.291 -0.281 -0.225) 0.463 9.126 ( 2.552 0.669 1.335) 2.957 9.391 ( 1.469 0.733 3.762) 4.105 9.517 ( -1.823 -1.436 -3.051) 3.833 9.596 ( -1.375 2.873 0.481) 3.221 9.693 ( -1.440 -6.765 -1.919) 7.177 9.805 ( 1.735 0.042 1.748) 2.463 9.892 ( -2.749 -0.032 1.714) 3.239 9.959 ( -0.983 -1.391 0.925) 1.939 9.996 ( 1.034 -0.756 0.957) 1.599 10.220 ( -0.351 4.067 -1.770) 4.450 10.508 ( -1.239 -2.120 -0.914) 2.620 ======================= Grid point 78 (37/60) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -14.719 -0.886 5.402) 15.704 1.329 ( -10.413 -4.576 2.667) 11.683 1.430 ( -7.179 -1.174 -1.139) 7.363 1.540 ( 2.036 -2.382 -1.836) 3.632 1.706 ( 2.398 0.406 -4.944) 5.509 1.792 ( 0.007 -5.173 -0.904) 5.252 1.865 ( -2.064 -1.600 -0.447) 2.649 1.941 ( -5.368 1.016 0.933) 5.543 2.045 ( -0.892 -2.293 0.954) 2.639 2.072 ( -7.630 -2.306 1.187) 8.058 2.132 ( 0.653 -5.427 0.375) 5.479 2.201 ( -2.214 3.996 2.717) 5.315 2.380 ( 8.200 0.507 0.284) 8.221 2.646 ( 5.227 7.984 -2.492) 9.863 2.684 ( -2.345 2.575 1.889) 3.962 2.938 ( 1.196 1.145 -0.129) 1.660 2.964 ( 1.129 0.582 1.658) 2.088 3.028 ( 1.237 -5.365 -1.586) 5.730 3.088 ( -2.263 2.533 -0.736) 3.476 3.252 ( 1.519 -3.641 2.283) 4.558 3.397 ( -1.947 2.333 -1.459) 3.371 3.582 ( 5.753 2.807 -1.820) 6.655 3.744 ( -0.838 -0.035 0.098) 0.845 3.807 ( -0.190 -4.424 2.080) 4.892 3.914 ( -2.346 -0.563 1.739) 2.974 4.057 ( 1.082 -5.154 -2.213) 5.713 4.207 ( -0.839 -0.382 -2.016) 2.217 4.256 ( 3.167 -0.691 1.086) 3.419 4.321 ( 4.710 4.318 2.584) 6.893 4.522 ( -7.577 -0.696 -0.939) 7.666 4.653 ( 1.929 3.523 1.176) 4.185 4.806 ( -3.668 -3.070 -1.612) 5.047 4.893 ( -1.209 1.507 -1.122) 2.234 5.098 ( -1.307 -10.001 4.497) 11.044 5.248 ( -4.181 -2.255 -3.883) 6.135 5.511 ( -5.995 2.115 -0.774) 6.404 6.023 ( 1.570 0.232 0.242) 1.605 6.067 ( -1.584 -0.067 -0.290) 1.612 6.142 ( 1.832 0.534 -0.789) 2.065 6.208 ( -0.070 -1.353 -0.742) 1.545 6.316 ( 3.823 1.098 2.126) 4.510 6.493 ( 4.772 4.365 -1.546) 6.649 6.800 ( 3.918 -1.968 -0.205) 4.389 6.880 ( 2.803 3.650 -0.679) 4.652 6.957 ( -0.409 -0.249 0.053) 0.481 6.998 ( -2.837 -1.154 -0.512) 3.105 7.067 ( -0.042 -1.403 0.352) 1.448 7.116 ( 1.160 -1.298 0.063) 1.742 7.273 ( 1.763 -0.730 -0.384) 1.947 7.347 ( 2.099 0.923 3.875) 4.502 7.518 ( -2.166 2.116 -5.891) 6.624 7.549 ( 0.372 1.932 -2.708) 3.347 7.719 ( -1.812 0.952 0.112) 2.050 7.809 ( -2.280 -0.768 0.428) 2.444 7.849 ( -3.337 -0.216 4.144) 5.325 7.982 ( 0.647 0.830 3.429) 3.586 8.050 ( -1.942 0.100 -4.718) 5.103 8.329 ( 0.339 0.431 -8.717) 8.734 8.685 ( 2.574 -5.034 2.248) 6.084 8.783 ( -3.207 -3.200 5.543) 7.158 8.937 ( 0.005 0.170 0.069) 0.183 9.186 ( 2.299 -0.864 2.446) 3.467 9.372 ( -2.893 -1.132 -6.400) 7.114 9.467 ( 0.423 -1.794 0.537) 1.920 9.583 ( -2.481 -5.945 -2.844) 7.042 9.615 ( -2.385 2.141 1.459) 3.521 9.829 ( -1.331 -0.728 0.053) 1.518 9.915 ( 1.642 -1.633 3.626) 4.302 9.947 ( 0.300 -2.719 0.680) 2.819 10.027 ( -0.895 1.631 1.039) 2.131 10.218 ( -0.302 4.923 -1.388) 5.124 10.470 ( -1.227 -1.666 -0.386) 2.105 ======================= Grid point 79 (38/60) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -9.677 -0.645 8.984) 13.221 1.259 ( 0.012 -3.593 -0.768) 3.674 1.359 ( -8.674 -4.469 4.928) 10.931 1.535 ( 0.990 0.282 0.453) 1.124 1.649 ( -0.137 0.293 -3.778) 3.792 1.737 ( 0.895 -5.531 -1.981) 5.942 1.824 ( -3.282 0.781 0.161) 3.378 1.930 ( -4.319 2.449 1.792) 5.279 2.010 ( -8.847 -0.808 4.032) 9.756 2.045 ( -0.722 -0.567 1.223) 1.529 2.095 ( -0.772 -4.648 -0.494) 4.738 2.229 ( -3.686 2.143 1.623) 4.562 2.428 ( 9.377 -4.642 -4.698) 11.469 2.705 ( 4.171 7.687 -0.799) 8.782 2.754 ( 0.938 2.919 3.019) 4.303 2.944 ( 3.076 -1.132 -2.179) 3.936 2.961 ( -2.543 -4.380 -0.156) 5.067 3.021 ( 3.293 3.191 -0.099) 4.587 3.090 ( -1.237 5.131 0.851) 5.346 3.251 ( -0.914 -4.712 0.200) 4.804 3.400 ( 0.365 2.552 0.578) 2.642 3.601 ( 3.280 3.010 -3.312) 5.549 3.759 ( -0.179 0.972 1.865) 2.110 3.780 ( -3.571 -8.251 -0.332) 8.997 3.887 ( -3.449 -3.660 1.267) 5.186 4.043 ( 5.160 0.740 -1.060) 5.319 4.153 ( -4.707 -3.644 -1.634) 6.173 4.222 ( -0.863 2.216 -3.809) 4.491 4.363 ( -6.490 -2.339 -0.726) 6.937 4.479 ( 5.442 1.147 2.376) 6.048 4.731 ( 0.225 2.324 2.656) 3.536 4.785 ( 0.812 0.062 0.829) 1.162 4.871 ( -0.222 2.038 -1.354) 2.456 5.079 ( -1.642 -6.116 2.356) 6.756 5.178 ( -1.730 -2.509 -0.407) 3.074 5.455 ( -5.233 1.188 0.557) 5.395 6.050 ( 0.710 0.052 0.725) 1.016 6.074 ( 1.923 0.646 1.422) 2.477 6.150 ( -0.431 1.607 -1.161) 2.029 6.190 ( 2.317 -0.807 -0.813) 2.585 6.349 ( -1.870 -2.102 -0.208) 2.821 6.457 ( -1.333 -1.087 -4.937) 5.228 6.808 ( 2.767 1.212 -2.241) 3.762 6.936 ( 2.837 3.593 0.986) 4.683 6.952 ( -1.273 0.398 -0.818) 1.565 6.972 ( -0.378 -1.447 1.709) 2.271 7.079 ( 2.426 -2.260 0.974) 3.455 7.121 ( -2.786 0.660 0.077) 2.864 7.272 ( 1.780 -2.236 0.025) 2.858 7.385 ( -1.203 1.517 -2.774) 3.383 7.473 ( -0.644 3.297 0.324) 3.375 7.528 ( 1.199 0.554 -0.325) 1.360 7.703 ( -1.161 -0.553 0.540) 1.394 7.799 ( -1.928 0.515 1.703) 2.624 7.894 ( -0.694 0.368 3.762) 3.844 7.959 ( -0.267 -2.061 -3.033) 3.677 8.059 ( 0.620 1.586 4.709) 5.007 8.213 ( 1.620 0.369 -8.075) 8.244 8.660 ( -5.023 -4.150 1.593) 6.707 8.834 ( 0.321 -2.961 2.402) 3.826 8.964 ( 2.664 0.394 1.124) 2.918 9.221 ( -3.469 -2.082 1.192) 4.218 9.241 ( 0.091 0.746 -4.408) 4.471 9.426 ( -1.897 -1.097 -3.481) 4.113 9.485 ( -2.026 -6.880 0.221) 7.175 9.649 ( -1.239 3.697 1.682) 4.246 9.795 ( -2.388 -1.371 -0.330) 2.774 9.936 ( -0.679 -1.827 -0.362) 1.983 9.972 ( 1.032 -0.403 0.220) 1.130 10.052 ( 2.206 -1.370 2.565) 3.650 10.230 ( 0.528 5.224 -1.087) 5.362 10.457 ( -0.274 -1.250 0.749) 1.483 ======================= Grid point 82 (39/60) ======================= q-point: ( 0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 16.818 -7.273 -2.571) 18.502 1.289 ( 16.869 -4.547 1.806) 17.564 1.536 ( 3.074 -0.578 2.236) 3.845 1.642 ( 0.144 -6.445 1.587) 6.639 1.747 ( 4.709 0.913 -0.103) 4.798 1.850 ( -3.793 0.948 1.903) 4.348 1.910 ( 2.502 -1.595 -1.099) 3.164 1.964 ( 7.364 -2.589 2.781) 8.286 2.009 ( 0.576 0.310 1.673) 1.797 2.029 ( 0.574 1.910 -1.074) 2.266 2.076 ( 0.910 -0.150 0.594) 1.097 2.178 ( -1.290 -2.385 0.138) 2.715 2.363 ( -7.335 3.637 0.565) 8.207 2.569 ( -1.013 1.059 -4.744) 4.965 2.761 ( 2.179 3.757 -0.924) 4.440 2.864 ( -1.939 2.529 0.156) 3.191 2.939 ( 0.721 -1.595 0.814) 1.931 3.025 ( -2.298 -0.358 -1.363) 2.695 3.140 ( 0.785 0.266 -0.356) 0.902 3.211 ( -1.663 -6.812 2.059) 7.308 3.484 ( 1.137 7.926 -0.878) 8.055 3.539 ( -6.543 2.076 0.296) 6.871 3.653 ( 1.996 -1.146 -0.047) 2.302 3.804 ( 0.385 1.642 2.993) 3.436 3.894 ( 0.637 0.106 -1.233) 1.392 4.044 ( -5.290 -2.358 3.602) 6.820 4.232 ( -2.328 2.452 0.450) 3.411 4.292 ( -0.471 -2.158 -1.343) 2.585 4.331 ( -1.371 -3.288 -2.589) 4.404 4.502 ( 0.636 1.324 1.144) 1.861 4.700 ( 4.426 2.035 -2.070) 5.293 4.779 ( 4.766 1.988 0.746) 5.217 4.899 ( 1.432 -6.831 0.991) 7.050 5.067 ( 0.567 -4.993 4.151) 6.518 5.357 ( 5.211 4.985 4.080) 8.286 5.506 ( 4.846 -2.759 -4.221) 6.993 6.047 ( -1.759 -0.755 0.354) 1.947 6.113 ( 1.952 2.721 -1.123) 3.532 6.145 ( -0.334 -1.479 1.271) 1.978 6.194 ( -2.529 0.232 1.603) 3.003 6.243 ( -2.181 0.735 -1.839) 2.946 6.479 ( -7.323 2.756 -1.742) 8.016 6.750 ( -5.646 -0.948 -0.998) 5.811 6.905 ( -1.675 0.633 -1.084) 2.093 6.969 ( 1.466 3.244 0.932) 3.680 6.997 ( -0.654 2.463 0.925) 2.711 7.088 ( 3.028 -1.546 1.762) 3.829 7.147 ( -2.965 1.185 3.041) 4.409 7.224 ( -2.762 1.050 -0.979) 3.113 7.319 ( -3.525 -1.298 -0.408) 3.779 7.589 ( 1.228 -0.858 -2.182) 2.646 7.646 ( 2.979 1.925 -2.771) 4.501 7.666 ( 2.501 -2.972 1.024) 4.017 7.784 ( -1.306 1.727 -1.022) 2.394 7.837 ( 3.268 -1.614 0.735) 3.718 7.964 ( 0.964 -1.974 -0.210) 2.207 8.129 ( -2.915 0.882 -4.256) 5.234 8.532 ( 1.569 -0.721 2.689) 3.196 8.595 ( 0.823 -0.885 -4.536) 4.694 8.722 ( 0.295 -0.663 9.132) 9.161 8.973 ( -0.466 -0.692 0.675) 1.074 9.105 ( -1.018 0.404 -2.217) 2.473 9.317 ( -1.495 2.932 2.965) 4.430 9.520 ( 2.486 0.549 2.859) 3.829 9.565 ( 0.842 0.255 0.767) 1.167 9.705 ( 3.628 -3.819 0.804) 5.328 9.783 ( -1.293 -0.239 -0.896) 1.591 9.877 ( 2.977 0.697 3.026) 4.302 9.911 ( -1.058 2.026 1.055) 2.518 10.029 ( -0.050 -3.965 -2.363) 4.616 10.225 ( 0.927 2.244 -2.713) 3.640 10.508 ( 2.285 -2.094 0.733) 3.185 ======================= Grid point 83 (40/60) ======================= q-point: ( 0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 14.617 -3.488 -1.426) 15.095 1.462 ( 8.511 -1.430 2.522) 8.992 1.559 ( -2.216 -0.877 0.225) 2.394 1.620 ( 3.103 -6.499 -0.868) 7.254 1.733 ( -6.837 -1.052 0.142) 6.919 1.858 ( 3.250 -1.015 -0.981) 3.543 1.892 ( 0.628 -0.258 -0.528) 0.861 1.948 ( 0.355 -5.328 -2.323) 5.823 2.021 ( -5.302 2.930 -2.784) 6.667 2.087 ( 0.740 3.542 2.320) 4.298 2.140 ( 2.046 2.531 3.907) 5.085 2.191 ( 3.522 -4.125 4.120) 6.811 2.318 ( -2.866 -1.183 -0.100) 3.102 2.540 ( 1.912 5.270 -2.882) 6.304 2.778 ( -1.455 3.312 -0.040) 3.617 2.876 ( 1.047 1.822 0.062) 2.103 2.970 ( 0.384 1.184 0.752) 1.455 2.972 ( 0.067 -2.075 -0.765) 2.212 3.147 ( 0.410 -1.589 -0.262) 1.662 3.204 ( -0.361 -4.472 3.129) 5.470 3.474 ( -5.485 1.882 -0.540) 5.824 3.498 ( 0.338 4.124 -2.759) 4.973 3.691 ( 3.171 1.315 0.661) 3.496 3.841 ( -1.843 0.137 0.117) 1.851 3.923 ( 3.630 1.105 2.474) 4.530 4.025 ( -3.866 -2.671 2.956) 5.551 4.168 ( -2.942 -3.894 -2.633) 5.545 4.235 ( -1.335 1.608 -1.877) 2.809 4.320 ( -0.626 -4.742 2.746) 5.516 4.543 ( 0.918 2.811 1.622) 3.373 4.695 ( 0.539 0.323 -2.608) 2.683 4.867 ( 4.881 2.921 -0.325) 5.697 4.891 ( 2.623 -7.056 0.549) 7.548 5.095 ( -1.379 -5.450 4.351) 7.109 5.438 ( 0.997 -0.868 -6.500) 6.633 5.502 ( 5.999 2.794 2.156) 6.960 6.035 ( -1.621 -0.488 0.896) 1.915 6.118 ( 0.911 1.930 -0.756) 2.264 6.146 ( -0.592 -0.145 -1.412) 1.538 6.183 ( -1.783 -0.683 -0.081) 1.911 6.226 ( 0.220 0.189 1.450) 1.479 6.400 ( -4.372 2.740 -1.025) 5.260 6.702 ( -1.856 -1.185 1.104) 2.463 6.875 ( -2.027 2.158 -1.212) 3.199 6.999 ( -1.011 1.788 0.572) 2.132 7.036 ( -0.137 3.038 1.627) 3.449 7.117 ( 2.286 -4.187 -1.304) 4.945 7.155 ( -2.003 0.091 -0.454) 2.056 7.200 ( -1.804 0.398 1.937) 2.677 7.281 ( -2.367 -0.447 1.906) 3.072 7.547 ( 1.706 0.085 -3.818) 4.183 7.595 ( 1.644 2.194 -6.001) 6.598 7.716 ( 2.770 -0.295 1.671) 3.249 7.810 ( -0.957 2.503 2.249) 3.498 7.880 ( 2.610 -0.648 1.892) 3.288 7.943 ( -2.017 -3.621 0.747) 4.212 8.058 ( 1.494 1.366 -3.519) 4.059 8.449 ( 2.125 -1.977 -8.067) 8.574 8.636 ( -1.362 -1.140 3.667) 4.075 8.849 ( -2.365 -0.494 7.760) 8.128 8.960 ( -1.514 -1.676 0.286) 2.277 9.075 ( 1.534 -0.157 -1.272) 1.999 9.362 ( 1.424 -0.050 1.910) 2.383 9.537 ( -0.355 -1.064 -1.779) 2.103 9.598 ( 1.778 1.874 0.431) 2.619 9.688 ( 1.736 -5.721 -2.858) 6.627 9.784 ( 0.324 -0.572 1.620) 1.748 9.931 ( -0.833 -0.083 1.923) 2.097 9.967 ( 1.257 -1.644 0.198) 2.079 9.983 ( -0.866 0.551 3.253) 3.411 10.208 ( 1.375 3.204 -2.866) 4.513 10.514 ( 0.731 -1.647 -0.613) 1.903 ======================= Grid point 84 (41/60) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 8.266 -0.536 0.737) 8.316 1.444 ( -6.133 -3.222 -2.351) 7.316 1.490 ( -3.798 -1.634 -2.444) 4.803 1.613 ( 2.270 -5.158 -2.447) 6.144 1.659 ( -8.233 -0.025 2.119) 8.501 1.808 ( 3.196 -5.734 -5.744) 8.723 1.881 ( 0.264 -1.074 -0.883) 1.415 1.951 ( -0.642 -0.766 1.521) 1.820 1.980 ( 6.405 -2.946 0.744) 7.090 2.103 ( -4.172 2.870 -0.299) 5.073 2.189 ( -2.871 -1.037 1.575) 3.435 2.278 ( 2.269 -1.832 2.252) 3.685 2.298 ( -0.385 -1.130 2.683) 2.937 2.563 ( 2.203 9.288 -2.421) 9.848 2.760 ( -3.395 1.106 -0.784) 3.656 2.902 ( 1.299 2.297 0.500) 2.685 2.962 ( 0.811 0.484 1.375) 1.668 3.011 ( 1.297 -1.838 0.482) 2.300 3.104 ( -1.302 -2.203 -1.576) 3.005 3.240 ( 0.023 -3.031 3.194) 4.404 3.437 ( -2.255 0.724 -1.657) 2.890 3.487 ( 2.555 4.283 -1.633) 5.248 3.731 ( 0.944 -0.149 0.397) 1.035 3.816 ( -0.727 -1.823 0.471) 2.019 3.961 ( -1.800 -2.656 1.695) 3.628 4.052 ( 0.012 -3.274 0.481) 3.309 4.134 ( 4.405 0.091 2.752) 5.195 4.222 ( 0.711 3.168 -1.582) 3.612 4.315 ( -2.392 -3.901 2.197) 5.076 4.582 ( 0.381 4.534 -2.102) 5.012 4.676 ( -1.426 -0.943 2.651) 3.155 4.834 ( -0.077 -7.085 -1.617) 7.268 4.905 ( 1.176 3.592 -3.079) 4.875 5.126 ( -0.821 -6.405 5.140) 8.253 5.317 ( -1.673 -3.369 -5.943) 7.034 5.554 ( 1.602 0.299 -2.118) 2.672 6.029 ( -1.965 -0.109 0.795) 2.122 6.107 ( -1.291 -1.041 -0.980) 1.926 6.132 ( -1.553 0.235 -0.206) 1.584 6.168 ( 3.954 1.832 -1.523) 4.617 6.267 ( -0.052 0.222 3.350) 3.357 6.410 ( 1.855 4.814 0.505) 5.183 6.729 ( 2.266 -1.636 2.344) 3.648 6.861 ( -1.159 4.401 -0.614) 4.593 6.981 ( -1.863 -0.585 -1.620) 2.537 7.051 ( -1.571 -2.222 0.088) 2.723 7.078 ( -0.589 -0.853 0.045) 1.037 7.121 ( -1.558 -0.418 0.001) 1.613 7.232 ( 1.332 -0.913 1.337) 2.097 7.323 ( 0.265 1.010 3.712) 3.856 7.493 ( 2.338 1.132 -5.934) 6.477 7.558 ( 0.513 3.321 -3.250) 4.675 7.748 ( -0.479 0.640 0.524) 0.955 7.831 ( -0.265 0.060 0.382) 0.469 7.918 ( -2.622 -0.862 1.564) 3.173 7.954 ( 2.258 -0.109 3.685) 4.323 8.047 ( 1.841 0.457 -2.100) 2.830 8.325 ( 1.034 -0.793 -8.840) 8.935 8.646 ( -0.992 -2.697 2.182) 3.608 8.897 ( -6.357 -5.321 6.496) 10.532 8.948 ( -0.575 1.173 -0.118) 1.312 9.105 ( 4.834 -1.377 0.901) 5.106 9.390 ( 1.672 -2.484 -1.167) 3.214 9.467 ( -0.524 -1.117 -3.697) 3.897 9.618 ( -1.239 -3.873 -1.930) 4.501 9.628 ( 1.456 -0.880 0.451) 1.760 9.812 ( 1.272 -1.062 1.314) 2.115 9.931 ( -1.392 -2.020 0.687) 2.547 9.949 ( -0.390 -2.834 1.080) 3.057 10.054 ( -1.422 2.777 2.924) 4.276 10.203 ( 1.785 3.833 -2.708) 5.021 10.491 ( -0.538 -0.966 -0.992) 1.485 ======================= Grid point 86 (42/60) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -2.710 -4.891 -8.996) 10.592 1.380 ( -9.276 -0.676 4.957) 10.539 1.459 ( -0.047 -4.717 -2.580) 5.377 1.539 ( 6.352 -3.214 -3.133) 7.778 1.639 ( -6.292 1.146 4.305) 7.710 1.722 ( 1.532 -6.103 -3.090) 7.010 1.864 ( -0.613 -1.496 0.140) 1.623 1.990 ( 1.042 2.526 1.674) 3.204 2.014 ( -1.647 -4.026 -0.565) 4.386 2.060 ( 3.249 -4.149 -1.297) 5.427 2.142 ( -2.661 -5.441 -0.028) 6.057 2.267 ( 5.223 -4.960 -4.077) 8.277 2.356 ( -6.632 4.353 4.911) 9.330 2.622 ( 3.439 11.526 -2.109) 12.211 2.743 ( 0.310 2.311 1.228) 2.636 2.945 ( -1.156 3.391 0.544) 3.624 2.973 ( -0.893 -1.452 -0.814) 1.889 2.996 ( -0.027 -1.367 0.808) 1.589 3.093 ( 2.042 -0.944 0.515) 2.308 3.252 ( -0.684 -3.747 1.453) 4.077 3.396 ( -0.060 0.864 -1.546) 1.772 3.539 ( 2.547 5.014 0.007) 5.624 3.725 ( 1.301 -1.882 -0.680) 2.387 3.818 ( -0.655 -6.002 2.638) 6.589 3.956 ( -1.933 -2.121 1.888) 3.435 3.999 ( -1.040 -2.966 -2.294) 3.891 4.213 ( -2.023 3.172 -1.021) 3.898 4.241 ( 1.305 -3.077 1.612) 3.711 4.322 ( 4.298 2.023 1.411) 4.956 4.550 ( -2.697 0.155 -3.054) 4.078 4.690 ( -1.795 1.008 1.948) 2.835 4.813 ( -0.306 -2.860 2.451) 3.780 4.859 ( 0.945 3.888 -5.354) 6.684 5.140 ( -3.201 -8.449 4.469) 10.080 5.211 ( -1.426 -3.130 -1.896) 3.928 5.495 ( 0.667 -1.830 -4.883) 5.257 6.025 ( -0.543 0.014 0.774) 0.946 6.083 ( -0.251 -0.438 -0.385) 0.635 6.125 ( -0.019 1.148 0.838) 1.421 6.180 ( 0.548 0.292 -1.564) 1.683 6.340 ( 1.618 0.524 3.504) 3.895 6.461 ( 1.589 3.063 -1.342) 3.702 6.773 ( 0.875 0.484 1.420) 1.737 6.887 ( 1.032 4.961 0.015) 5.067 6.950 ( 1.008 -2.704 1.045) 3.069 7.023 ( -2.105 -0.764 0.159) 2.245 7.047 ( -1.238 -3.769 -0.801) 4.047 7.135 ( 0.074 0.473 1.655) 1.723 7.250 ( 0.298 -0.842 0.950) 1.304 7.401 ( 0.196 0.788 2.993) 3.101 7.437 ( 3.486 2.367 -4.313) 6.030 7.524 ( -0.790 2.768 -2.945) 4.118 7.733 ( -1.238 -0.155 -1.277) 1.785 7.826 ( -0.372 -0.784 0.222) 0.896 7.918 ( -1.039 0.597 0.452) 1.281 7.978 ( -0.532 0.103 -3.550) 3.591 8.057 ( -0.761 -0.350 3.873) 3.963 8.198 ( 0.224 -0.095 -6.469) 6.474 8.690 ( 2.240 -2.788 4.138) 5.470 8.874 ( -5.480 -6.561 2.988) 9.056 8.948 ( -0.633 1.254 0.460) 1.478 9.162 ( 4.572 -1.890 1.043) 5.056 9.312 ( -2.328 -2.687 -3.281) 4.838 9.442 ( 0.575 -0.158 -1.370) 1.494 9.535 ( -2.627 -7.296 -1.090) 7.830 9.650 ( 0.991 1.697 0.037) 1.966 9.819 ( 0.206 -2.849 -0.376) 2.881 9.939 ( 0.725 -2.145 2.377) 3.283 9.950 ( -0.338 -1.212 1.307) 1.814 10.068 ( -2.926 1.972 0.348) 3.546 10.205 ( 2.174 4.082 -2.708) 5.360 10.471 ( -0.773 -0.523 -0.012) 0.933 ======================= Grid point 87 (43/60) ======================= q-point: (-0.14 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 3.441 -5.231 -9.880) 11.697 1.308 ( 2.540 -12.627 -6.106) 14.254 1.395 ( -6.226 -2.154 5.817) 8.789 1.571 ( 2.920 -1.826 -0.281) 3.456 1.661 ( -3.238 -0.079 3.440) 4.724 1.703 ( -1.522 -0.372 3.670) 3.990 1.872 ( 0.752 0.688 1.430) 1.756 1.928 ( -0.783 -3.894 -3.610) 5.368 2.000 ( 1.693 -3.714 -1.913) 4.508 2.082 ( 1.281 0.485 1.562) 2.077 2.092 ( 2.979 -8.358 -1.849) 9.063 2.216 ( 3.390 -4.839 -3.007) 6.630 2.369 ( -7.740 5.530 3.216) 10.041 2.690 ( 3.268 8.370 -1.903) 9.184 2.819 ( 1.960 3.637 2.073) 4.623 2.891 ( -1.823 -1.187 -1.894) 2.885 2.980 ( -1.272 -0.397 0.449) 1.406 3.020 ( 0.522 2.821 1.196) 3.109 3.119 ( 1.911 2.961 0.270) 3.535 3.232 ( -0.571 -2.882 -0.347) 2.959 3.407 ( 1.253 -1.120 1.066) 1.991 3.581 ( -0.328 5.041 0.275) 5.059 3.725 ( 1.507 -1.555 -2.663) 3.432 3.782 ( -1.547 -6.408 1.062) 6.677 3.942 ( -3.244 -4.922 3.592) 6.903 3.972 ( 3.670 -0.217 -1.141) 3.849 4.177 ( -5.421 -3.953 -0.036) 6.709 4.217 ( -1.528 5.647 -1.527) 6.046 4.373 ( -2.371 -2.450 -2.192) 4.053 4.488 ( 1.156 0.302 2.799) 3.043 4.744 ( 3.349 3.528 -0.568) 4.898 4.796 ( -1.320 0.974 -1.053) 1.949 4.846 ( 1.674 -1.753 -0.646) 2.508 5.117 ( -3.874 -3.580 2.768) 5.957 5.179 ( -0.895 -3.557 0.492) 3.701 5.439 ( 3.829 -3.038 -2.161) 5.345 6.056 ( 2.236 0.305 2.071) 3.063 6.082 ( 0.751 -0.431 0.137) 0.877 6.145 ( -0.828 0.814 -1.332) 1.767 6.177 ( 1.235 2.014 2.244) 3.259 6.339 ( -3.351 -2.299 -3.144) 5.138 6.443 ( -3.305 0.154 1.060) 3.474 6.805 ( -0.882 4.609 0.665) 4.739 6.944 ( 3.088 3.221 1.041) 4.582 6.964 ( -0.842 -1.664 1.080) 2.156 7.004 ( -1.680 -1.365 1.285) 2.517 7.044 ( 3.583 -2.573 1.706) 4.730 7.134 ( -1.411 -0.233 -1.527) 2.092 7.274 ( -0.978 -1.065 2.364) 2.771 7.369 ( -1.245 3.182 -2.420) 4.187 7.491 ( 0.217 1.318 -1.658) 2.129 7.510 ( 3.601 1.051 1.935) 4.221 7.694 ( 0.154 -1.667 -1.479) 2.234 7.830 ( 1.322 -1.449 0.093) 1.963 7.889 ( 0.387 0.735 -2.920) 3.036 7.936 ( -1.286 -1.673 0.637) 2.204 8.053 ( 2.099 1.136 -5.021) 5.559 8.187 ( -1.591 0.414 5.219) 5.471 8.717 ( -4.156 -3.016 0.723) 5.185 8.845 ( 0.999 -5.022 2.944) 5.906 8.973 ( -0.182 0.928 1.670) 1.920 9.199 ( -0.347 2.755 -1.949) 3.393 9.237 ( -0.359 -3.452 -0.447) 3.499 9.411 ( -2.711 -1.227 0.303) 2.991 9.467 ( -1.200 -6.141 0.490) 6.276 9.666 ( 1.843 1.278 -1.061) 2.481 9.788 ( -0.211 -2.680 -0.769) 2.797 9.932 ( -1.672 -1.376 -0.193) 2.174 9.982 ( -1.004 0.527 0.625) 1.295 10.062 ( 0.460 -0.872 1.505) 1.799 10.211 ( 2.726 4.196 -2.767) 5.718 10.466 ( -0.463 -0.861 0.634) 1.166 ======================= Grid point 90 (44/60) ======================= q-point: ( 0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 17.119 -5.573 1.000) 18.031 1.130 ( 19.582 -4.550 6.192) 21.036 1.505 ( 6.055 -2.644 0.850) 6.661 1.585 ( 8.996 -2.999 1.301) 9.572 1.709 ( 2.093 1.550 -0.849) 2.739 1.763 ( 11.614 -4.746 1.477) 12.633 1.905 ( 2.294 0.422 0.064) 2.334 1.952 ( -0.114 -2.998 -1.210) 3.234 1.978 ( 3.545 0.157 -0.169) 3.553 2.019 ( -0.994 -4.702 0.882) 4.886 2.066 ( -0.813 4.734 -0.085) 4.804 2.207 ( 4.347 0.559 0.679) 4.435 2.489 ( -13.704 -1.380 -0.363) 13.778 2.549 ( -3.411 5.015 -1.454) 6.237 2.766 ( 1.183 4.926 0.636) 5.106 2.904 ( -2.322 -2.302 -0.005) 3.269 2.950 ( -1.813 3.183 0.784) 3.746 3.030 ( -1.105 2.021 -1.156) 2.577 3.113 ( 1.621 -1.884 0.168) 2.491 3.237 ( -3.524 -5.277 1.911) 6.627 3.470 ( 3.049 5.177 -3.165) 6.791 3.616 ( -2.843 -0.237 1.736) 3.340 3.635 ( -1.279 -0.099 -0.796) 1.510 3.844 ( 1.634 -0.151 0.662) 1.769 3.858 ( 2.124 0.636 0.599) 2.297 4.109 ( -1.740 -3.858 1.021) 4.354 4.233 ( -0.316 -4.578 -2.917) 5.438 4.283 ( -3.391 -0.103 -1.662) 3.778 4.304 ( 1.099 -1.163 2.127) 2.661 4.549 ( -0.945 3.400 0.628) 3.585 4.641 ( 0.448 2.256 -1.569) 2.784 4.756 ( 3.784 3.627 0.405) 5.258 4.859 ( 0.755 -5.507 0.512) 5.582 5.102 ( 2.645 -3.869 5.504) 7.229 5.320 ( 7.664 -5.147 -2.369) 9.531 5.381 ( 5.246 4.957 -1.709) 7.417 6.065 ( -1.192 0.837 -0.100) 1.460 6.090 ( 1.360 3.453 -1.721) 4.091 6.144 ( -0.035 -2.477 0.009) 2.477 6.218 ( 0.120 0.853 0.173) 0.879 6.286 ( -5.356 -1.820 0.867) 5.723 6.546 ( -8.332 0.806 -2.446) 8.721 6.801 ( -6.345 0.487 -0.323) 6.372 6.922 ( -1.156 2.855 -0.523) 3.124 6.985 ( 0.976 1.982 0.349) 2.236 7.036 ( 0.636 0.566 0.190) 0.873 7.063 ( 0.627 -0.822 1.771) 2.051 7.209 ( -2.193 -0.183 -2.463) 3.303 7.270 ( -3.700 -0.047 0.380) 3.719 7.341 ( -2.364 1.341 2.530) 3.713 7.530 ( -0.399 -1.378 -3.391) 3.682 7.557 ( 1.712 0.516 -5.733) 6.006 7.649 ( 2.534 -1.485 1.740) 3.414 7.800 ( 4.699 -1.006 0.362) 4.820 7.808 ( 1.637 3.122 1.396) 3.791 7.946 ( 1.189 -2.658 0.985) 3.074 8.054 ( -0.094 -0.142 -6.965) 6.967 8.411 ( 0.857 -2.539 -6.864) 7.369 8.657 ( -0.549 -0.648 5.683) 5.746 8.855 ( 1.516 3.963 5.775) 7.166 8.988 ( -0.752 2.125 0.988) 2.461 9.095 ( -2.993 -4.226 0.334) 5.189 9.338 ( 0.356 -2.643 -2.194) 3.454 9.523 ( 3.997 -0.406 0.269) 4.026 9.539 ( 1.410 -1.834 -1.123) 2.571 9.625 ( 3.987 -2.362 -1.825) 4.980 9.766 ( 2.231 -1.252 0.945) 2.727 9.923 ( 0.984 -0.313 4.990) 5.095 9.959 ( -1.013 1.853 0.808) 2.261 10.008 ( -1.292 -0.423 1.535) 2.051 10.174 ( 1.588 1.367 -3.145) 3.779 10.483 ( 1.994 -0.947 0.323) 2.231 ======================= Grid point 91 (45/60) ======================= q-point: ( 0.43 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 13.795 -1.263 3.562) 14.304 1.389 ( 14.874 -2.429 4.976) 15.872 1.511 ( 1.439 -5.935 -3.299) 6.941 1.581 ( -1.154 0.806 -1.377) 1.969 1.724 ( 3.116 -1.512 -1.308) 3.702 1.787 ( -0.532 -3.875 -5.076) 6.408 1.886 ( -2.825 -3.716 -1.135) 4.804 1.911 ( -1.607 0.028 0.596) 1.714 2.018 ( 1.808 1.237 -0.453) 2.237 2.088 ( 5.166 1.414 1.954) 5.702 2.154 ( 9.277 -0.846 5.182) 10.660 2.249 ( 2.639 -1.485 0.254) 3.039 2.328 ( -9.216 -3.056 -1.114) 9.774 2.559 ( -3.198 9.137 0.265) 9.684 2.802 ( -0.620 3.486 -0.533) 3.581 2.889 ( 0.719 -1.419 0.894) 1.825 2.960 ( -1.794 2.919 0.309) 3.440 2.994 ( -1.923 0.430 -0.964) 2.194 3.128 ( 0.901 -3.107 0.608) 3.291 3.233 ( 0.433 -2.631 2.818) 3.879 3.454 ( 0.927 2.507 -3.911) 4.737 3.530 ( -6.076 1.490 -1.483) 6.430 3.696 ( 2.252 0.254 2.906) 3.685 3.839 ( 0.886 -2.870 -0.004) 3.004 3.934 ( 2.741 2.957 2.210) 4.598 4.084 ( 2.169 -4.950 -2.572) 5.986 4.117 ( -7.297 -2.143 0.373) 7.615 4.223 ( -1.025 -3.334 -1.262) 3.710 4.354 ( -0.050 -2.929 3.409) 4.494 4.550 ( 2.131 3.699 -3.795) 5.712 4.668 ( 0.027 1.689 2.864) 3.325 4.809 ( 3.808 2.604 -2.144) 5.087 4.870 ( 1.175 -3.642 1.760) 4.212 5.136 ( -1.135 -5.319 2.960) 6.193 5.292 ( 4.608 -4.328 -5.286) 8.240 5.467 ( 5.928 3.214 -0.043) 6.744 6.068 ( -0.955 1.170 1.052) 1.840 6.095 ( 2.059 2.847 -2.292) 4.195 6.129 ( -0.587 -1.109 -0.109) 1.260 6.183 ( -2.562 1.284 -2.472) 3.784 6.284 ( -1.507 -2.640 4.523) 5.450 6.445 ( -4.598 0.354 -1.374) 4.812 6.748 ( -4.364 0.271 0.773) 4.440 6.910 ( -2.767 4.321 -0.730) 5.183 7.007 ( 1.098 -1.447 -1.052) 2.099 7.050 ( 1.751 -2.369 -0.883) 3.075 7.073 ( -0.506 0.010 1.456) 1.542 7.143 ( 0.020 -0.776 -2.733) 2.841 7.255 ( -2.826 -0.539 2.768) 3.992 7.348 ( -2.840 -0.468 0.202) 2.885 7.460 ( 0.861 2.813 -3.176) 4.329 7.528 ( 1.459 2.965 -2.342) 4.051 7.710 ( 3.623 -0.333 1.641) 3.991 7.844 ( -0.615 1.662 -0.398) 1.816 7.867 ( 4.976 -0.016 2.058) 5.384 7.956 ( -0.071 -2.955 1.229) 3.201 8.006 ( 1.456 1.276 -0.483) 1.996 8.296 ( 0.901 -1.692 -7.373) 7.618 8.703 ( -2.795 -2.607 2.833) 4.757 8.925 ( 2.791 3.134 -0.665) 4.249 9.019 ( 1.216 -3.668 -2.490) 4.597 9.049 ( -6.456 -2.543 7.963) 10.562 9.317 ( 4.624 -1.249 -2.173) 5.259 9.477 ( -0.170 -2.790 -4.435) 5.242 9.552 ( 4.968 -4.928 -0.252) 7.002 9.638 ( 0.035 1.338 0.294) 1.371 9.797 ( 0.891 -1.248 1.310) 2.017 9.938 ( -0.133 -2.705 0.354) 2.731 9.967 ( -1.004 -1.717 1.450) 2.461 10.074 ( -0.119 3.193 3.506) 4.744 10.158 ( 1.648 3.199 -2.549) 4.410 10.488 ( 0.747 -0.651 -0.728) 1.229 ======================= Grid point 92 (46/60) ======================= q-point: (-0.43 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 8.710 -1.479 1.820) 9.020 1.357 ( -0.413 -4.693 -8.110) 9.379 1.524 ( 2.076 -3.975 -1.391) 4.695 1.551 ( -3.929 -2.076 -2.392) 5.047 1.608 ( 1.086 -4.605 -3.646) 5.973 1.760 ( -0.591 -1.135 1.953) 2.335 1.869 ( 6.226 -5.956 0.252) 8.619 1.897 ( -2.606 0.169 0.671) 2.696 2.012 ( -2.280 0.803 0.684) 2.512 2.121 ( -1.594 -3.365 -1.266) 3.933 2.175 ( 3.347 -7.007 -3.497) 8.516 2.224 ( -4.495 -2.756 -1.676) 5.533 2.385 ( 4.711 4.180 6.436) 9.004 2.594 ( -1.816 11.867 -0.575) 12.019 2.764 ( -2.323 0.820 -2.359) 3.411 2.929 ( 1.891 2.521 1.529) 3.503 2.967 ( -0.123 3.030 0.986) 3.189 3.006 ( 2.616 -2.179 1.133) 3.588 3.080 ( -3.389 -3.573 -1.980) 5.307 3.274 ( 0.469 -2.667 2.737) 3.850 3.407 ( -0.964 1.014 -3.315) 3.598 3.515 ( -1.006 4.407 2.088) 4.980 3.741 ( -1.080 -0.975 1.106) 1.828 3.826 ( -0.652 -4.231 1.490) 4.533 3.983 ( -0.233 -0.561 -2.153) 2.237 4.006 ( 1.546 -2.545 0.133) 2.981 4.156 ( 2.600 -0.604 4.861) 5.545 4.189 ( 1.703 -1.673 -1.028) 2.599 4.356 ( -2.901 -3.941 1.702) 5.181 4.529 ( 2.214 4.133 -4.449) 6.464 4.742 ( -0.191 0.507 4.177) 4.212 4.780 ( 0.769 -1.149 -3.264) 3.545 4.866 ( -0.469 1.566 -2.194) 2.736 5.152 ( 1.715 -6.513 2.928) 7.344 5.224 ( 1.019 -3.745 -3.051) 4.937 5.483 ( 0.303 -1.836 -3.233) 3.730 6.066 ( -1.653 -0.588 -0.040) 1.755 6.084 ( -0.472 1.671 -1.842) 2.532 6.127 ( 1.167 1.144 -0.624) 1.749 6.166 ( -0.571 1.217 1.610) 2.097 6.330 ( -0.617 -1.608 3.968) 4.326 6.422 ( 0.717 1.935 0.126) 2.068 6.755 ( 0.120 0.682 2.826) 2.910 6.902 ( -2.022 5.399 -0.764) 5.816 6.954 ( -1.450 -3.025 -1.462) 3.660 7.029 ( 0.967 -2.567 -1.311) 3.041 7.101 ( -1.434 -2.110 1.471) 2.945 7.117 ( 1.347 0.837 -1.069) 1.913 7.281 ( -2.692 -0.658 4.375) 5.179 7.327 ( 3.059 0.532 -1.891) 3.636 7.445 ( -2.130 1.613 -0.455) 2.711 7.529 ( 0.440 3.990 -2.190) 4.573 7.740 ( 1.236 -0.150 -1.430) 1.896 7.823 ( -0.162 -1.240 -0.916) 1.550 7.936 ( -0.459 0.275 -2.033) 2.102 7.950 ( 3.022 0.771 1.495) 3.458 8.065 ( 0.493 0.507 4.412) 4.468 8.184 ( 0.803 -1.042 -5.942) 6.086 8.680 ( -1.947 -3.629 1.663) 4.442 8.946 ( 1.876 -7.139 -2.373) 7.753 8.962 ( -0.242 2.017 -0.060) 2.032 9.112 ( -2.544 -0.701 6.148) 6.691 9.312 ( 2.564 -3.160 -3.179) 5.165 9.416 ( 0.998 -1.260 -0.512) 1.687 9.560 ( 2.462 -6.733 0.165) 7.171 9.634 ( -1.296 1.810 -0.965) 2.426 9.806 ( 0.391 -2.540 0.564) 2.631 9.939 ( 0.144 -2.376 1.527) 2.828 9.960 ( -0.879 -1.016 0.573) 1.460 10.121 ( 1.390 1.734 0.025) 2.223 10.157 ( -0.941 4.229 -1.579) 4.611 10.478 ( 0.240 -0.231 -0.640) 0.721 ======================= Grid point 93 (47/60) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -2.722 -8.215 -12.729) 15.392 1.300 ( -1.554 -11.701 -11.495) 16.476 1.414 ( 7.149 -1.057 1.225) 7.330 1.538 ( -1.751 -0.734 2.407) 3.066 1.609 ( 1.900 -2.969 1.471) 3.820 1.766 ( -2.306 -2.179 0.542) 3.218 1.865 ( -1.555 -6.469 -1.043) 6.735 1.918 ( 6.479 -7.307 0.592) 9.784 1.957 ( 0.069 -7.164 -3.136) 7.821 2.052 ( 0.741 1.107 0.267) 1.359 2.115 ( -5.430 -1.532 -2.340) 6.108 2.156 ( 1.579 -5.044 -0.753) 5.339 2.502 ( -2.740 4.789 3.724) 6.657 2.646 ( 0.406 12.936 -1.430) 13.021 2.752 ( 1.974 3.356 0.018) 3.893 2.973 ( -3.040 -1.446 -0.936) 3.494 2.990 ( -1.196 3.224 -0.553) 3.483 3.003 ( 0.439 2.642 0.346) 2.701 3.055 ( 4.673 -3.571 2.240) 6.293 3.288 ( -2.687 -2.702 2.305) 4.453 3.365 ( 1.179 0.749 -1.654) 2.165 3.585 ( -0.124 3.858 3.074) 4.935 3.700 ( -2.131 -0.373 -1.764) 2.792 3.827 ( -0.896 -5.981 1.737) 6.292 3.930 ( 1.805 -2.904 -3.261) 4.725 4.012 ( -3.100 -4.041 3.475) 6.166 4.205 ( 2.677 0.436 -0.257) 2.724 4.250 ( 1.120 -2.592 2.768) 3.954 4.328 ( -0.262 0.475 0.516) 0.749 4.517 ( 1.269 2.847 -2.077) 3.746 4.717 ( -0.063 0.527 -2.039) 2.107 4.791 ( 0.321 3.142 -3.231) 4.518 4.834 ( -0.965 -2.199 1.306) 2.734 5.169 ( 1.740 -6.782 1.795) 7.229 5.193 ( -0.182 -2.959 1.192) 3.195 5.372 ( -1.071 -5.055 -5.674) 7.674 6.048 ( -0.864 -0.277 0.396) 0.990 6.065 ( -0.218 1.683 -0.916) 1.929 6.151 ( 1.324 1.137 -0.053) 1.746 6.184 ( -1.952 0.695 1.915) 2.821 6.365 ( 0.495 -1.323 0.591) 1.531 6.476 ( 0.812 1.765 3.566) 4.060 6.824 ( -0.208 3.169 3.017) 4.380 6.906 ( -0.341 3.487 -0.277) 3.515 6.946 ( 1.909 -0.694 1.989) 2.843 6.995 ( 0.215 -3.374 -1.336) 3.635 7.064 ( -2.832 -3.629 1.262) 4.773 7.130 ( 1.519 0.653 -1.146) 2.012 7.317 ( -2.749 0.440 3.575) 4.531 7.360 ( 3.294 1.356 -0.248) 3.571 7.435 ( 0.291 1.370 0.648) 1.543 7.510 ( -1.188 2.129 -1.928) 3.108 7.703 ( -0.449 -0.822 -2.822) 2.973 7.796 ( 1.147 -2.711 -1.706) 3.402 7.887 ( -0.088 1.580 -4.366) 4.644 7.971 ( -0.741 -0.851 0.345) 1.180 8.042 ( -0.749 -0.635 -5.029) 5.124 8.217 ( -0.650 1.500 6.895) 7.086 8.707 ( 3.487 -4.767 3.315) 6.773 8.863 ( -0.990 -5.361 -2.942) 6.196 8.974 ( -0.064 2.946 0.209) 2.955 9.179 ( -0.454 -2.933 5.486) 6.238 9.260 ( -0.024 -0.793 -2.844) 2.952 9.439 ( 0.490 -1.947 2.204) 2.981 9.513 ( -2.841 -5.843 -0.378) 6.508 9.619 ( 2.115 -0.517 -1.979) 2.942 9.788 ( -0.193 -3.996 -0.602) 4.046 9.947 ( -0.082 -0.805 0.688) 1.062 9.980 ( 0.544 -0.467 2.575) 2.673 10.125 ( -5.086 3.014 -0.919) 5.983 10.137 ( 4.228 2.869 -3.615) 6.259 10.473 ( 0.192 -0.405 -0.142) 0.470 ======================= Grid point 94 (48/60) ======================= q-point: (-0.14 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 3.459 -10.369 -11.794) 16.080 1.041 ( 3.647 -17.120 -10.893) 20.617 1.437 ( 0.670 -5.488 -0.644) 5.566 1.508 ( 8.036 -13.008 -7.415) 16.993 1.665 ( 2.773 -4.039 0.183) 4.903 1.695 ( 0.782 -0.165 1.251) 1.485 1.835 ( -0.343 -3.460 3.626) 5.024 1.900 ( 0.131 -2.695 0.856) 2.831 1.966 ( 4.539 -3.505 -0.245) 5.740 2.009 ( -6.790 -1.752 -0.640) 7.042 2.096 ( 1.998 1.527 0.521) 2.568 2.147 ( 3.223 -4.405 0.260) 5.465 2.543 ( -6.114 6.804 3.788) 9.901 2.683 ( -0.295 9.190 -3.177) 9.729 2.807 ( 3.813 2.779 -0.856) 4.795 2.904 ( -3.434 -2.004 -0.211) 3.982 2.985 ( -0.399 2.374 -0.360) 2.434 3.042 ( 1.326 -0.860 0.566) 1.679 3.118 ( 3.414 5.221 0.279) 6.244 3.259 ( -5.389 1.058 0.844) 5.557 3.398 ( 2.861 -2.972 2.102) 4.630 3.628 ( 1.053 -1.136 -0.106) 1.552 3.671 ( -1.407 3.535 -0.917) 3.914 3.787 ( -1.185 -3.870 2.118) 4.568 3.883 ( 2.334 -2.708 -3.627) 5.093 4.026 ( -2.181 -6.259 5.693) 8.738 4.183 ( -2.734 -3.874 -1.098) 4.868 4.273 ( -1.425 3.084 2.260) 4.081 4.333 ( 0.159 -1.405 -2.659) 3.012 4.534 ( 0.412 1.469 2.881) 3.259 4.700 ( 1.362 2.807 -3.063) 4.372 4.782 ( 3.493 1.211 -2.004) 4.205 4.822 ( -2.470 -1.032 1.046) 2.874 5.135 ( 1.116 -3.847 -4.212) 5.812 5.186 ( -3.830 -4.288 2.840) 6.412 5.329 ( 7.396 -4.450 0.607) 8.653 6.070 ( 1.869 0.680 1.822) 2.697 6.074 ( 1.185 0.790 0.352) 1.467 6.139 ( -1.491 -0.373 -0.714) 1.695 6.218 ( 0.575 1.165 1.149) 1.734 6.322 ( -3.750 -1.160 -1.510) 4.206 6.541 ( -4.269 0.629 5.333) 6.860 6.866 ( -1.163 5.510 0.484) 5.652 6.932 ( 3.062 0.253 0.053) 3.073 6.974 ( 0.579 -0.166 1.839) 1.935 7.011 ( 0.662 -0.289 1.405) 1.580 7.081 ( -0.907 -2.554 5.322) 5.972 7.116 ( -0.121 -0.969 -0.873) 1.309 7.313 ( -2.046 1.594 -1.048) 2.797 7.416 ( -3.497 1.057 4.563) 5.846 7.448 ( 3.047 1.111 -1.586) 3.610 7.513 ( 2.312 0.533 1.299) 2.705 7.649 ( -0.080 -1.232 -2.362) 2.665 7.764 ( 1.860 -3.341 -2.011) 4.320 7.847 ( 4.027 1.473 -3.365) 5.451 7.930 ( -2.484 -3.657 -1.143) 4.566 7.988 ( 0.707 -0.495 -0.745) 1.140 8.313 ( -2.891 1.900 6.191) 7.092 8.703 ( -1.103 -4.641 -2.398) 5.339 8.853 ( 3.338 -2.232 3.084) 5.063 9.018 ( 1.532 2.785 2.193) 3.861 9.171 ( -2.966 0.102 -6.018) 6.710 9.247 ( -1.912 -0.485 4.210) 4.649 9.439 ( -1.403 -5.746 0.923) 5.986 9.477 ( -1.563 -2.318 3.299) 4.324 9.604 ( 3.452 -1.572 -2.571) 4.582 9.746 ( 0.656 -4.071 -1.388) 4.351 9.949 ( -1.248 0.399 0.520) 1.409 10.006 ( -2.639 1.005 -0.632) 2.893 10.071 ( -0.379 1.629 -2.080) 2.669 10.151 ( 3.753 2.650 -1.606) 4.867 10.468 ( 0.103 -1.111 -0.234) 1.140 ======================= Grid point 118 (49/60) ======================= q-point: ( 0.29 0.29 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -0.000 0.000 3.001) 3.001 1.504 ( -0.000 0.000 3.001) 3.001 1.656 ( -0.000 0.000 2.733) 2.733 1.694 ( 0.000 -0.000 0.207) 0.207 1.694 ( 0.000 0.000 0.207) 0.207 1.788 ( -0.000 0.000 1.297) 1.297 1.830 ( -0.000 0.000 5.617) 5.617 1.830 ( -0.000 0.000 5.617) 5.617 1.991 ( 0.000 -0.000 -2.256) 2.256 2.047 ( -0.000 0.000 3.019) 3.019 2.047 ( -0.000 0.000 3.019) 3.019 2.070 ( -0.000 0.000 2.041) 2.041 2.494 ( 0.000 -0.000 -4.382) 4.382 2.494 ( 0.000 -0.000 -4.382) 4.382 2.816 ( 0.000 -0.000 -3.282) 3.282 2.901 ( 0.000 -0.000 -0.244) 0.244 2.901 ( 0.000 0.000 -0.244) 0.244 3.103 ( -0.000 -0.000 -0.029) 0.029 3.103 ( 0.000 0.000 -0.029) 0.029 3.323 ( -0.000 0.000 1.595) 1.595 3.323 ( -0.000 0.000 1.595) 1.595 3.379 ( 0.000 -0.000 -1.731) 1.731 3.652 ( 0.000 -0.000 -0.861) 0.861 3.773 ( -0.000 0.000 2.293) 2.293 3.897 ( -0.000 0.000 1.386) 1.386 3.897 ( -0.000 0.000 1.386) 1.386 4.262 ( 0.000 -0.000 -3.812) 3.812 4.349 ( -0.000 -0.000 0.260) 0.260 4.349 ( 0.000 0.000 0.260) 0.260 4.540 ( 0.000 -0.000 -0.313) 0.313 4.774 ( 0.000 -0.000 -0.607) 0.607 4.774 ( 0.000 0.000 -0.607) 0.607 4.994 ( -0.000 0.000 2.655) 2.655 5.148 ( 0.000 0.000 5.978) 5.978 5.148 ( 0.000 0.000 5.978) 5.978 5.559 ( -0.000 0.000 0.069) 0.069 6.074 ( 0.000 -0.000 -0.395) 0.395 6.074 ( 0.000 0.000 -0.395) 0.395 6.096 ( -0.000 0.000 0.460) 0.460 6.250 ( -0.000 0.000 0.688) 0.688 6.250 ( 0.000 0.000 0.688) 0.688 6.366 ( 0.000 -0.000 -3.627) 3.627 6.717 ( 0.000 -0.000 -1.690) 1.690 6.895 ( -0.000 -0.000 -0.360) 0.360 6.895 ( 0.000 0.000 -0.360) 0.360 7.032 ( 0.000 -0.000 -2.455) 2.455 7.073 ( -0.000 0.000 1.297) 1.297 7.073 ( -0.000 0.000 1.297) 1.297 7.243 ( 0.000 -0.000 0.642) 0.642 7.243 ( 0.000 0.000 0.642) 0.642 7.584 ( -0.000 0.000 5.486) 5.486 7.704 ( -0.000 0.000 1.217) 1.217 7.777 ( 0.000 -0.000 -6.922) 6.922 7.777 ( 0.000 -0.000 -6.922) 6.922 7.898 ( -0.000 0.000 1.450) 1.450 8.079 ( 0.000 -0.000 -2.711) 2.711 8.079 ( 0.000 -0.000 -2.711) 2.711 8.526 ( -0.000 0.000 9.124) 9.124 8.526 ( -0.000 0.000 9.124) 9.124 8.721 ( 0.000 -0.000 -5.433) 5.433 9.050 ( 0.000 -0.000 -0.553) 0.553 9.050 ( 0.000 0.000 -0.553) 0.553 9.138 ( -0.000 0.000 5.859) 5.859 9.515 ( -0.000 0.000 2.616) 2.616 9.515 ( -0.000 0.000 2.616) 2.616 9.691 ( -0.000 0.000 2.752) 2.752 9.757 ( -0.000 0.000 2.720) 2.720 9.882 ( 0.000 0.000 0.079) 0.079 9.882 ( 0.000 0.000 0.079) 0.079 10.185 ( 0.000 -0.000 -2.369) 2.369 10.185 ( 0.000 -0.000 -2.369) 2.369 10.560 ( -0.000 0.000 1.275) 1.275 ======================= Grid point 121 (50/60) ======================= q-point: (-0.57 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -11.670 -6.208 -1.636) 13.319 1.514 ( -6.771 -3.273 2.154) 7.823 1.579 ( -4.544 -3.446 -0.277) 5.709 1.714 ( 3.492 1.069 -0.230) 3.659 1.738 ( 2.590 2.780 0.062) 3.801 1.815 ( -2.106 -2.690 4.360) 5.539 1.890 ( 0.469 -1.849 2.124) 2.855 1.936 ( 1.478 -2.271 0.795) 2.824 1.987 ( 3.034 3.340 0.642) 4.558 2.053 ( 0.883 1.141 1.901) 2.386 2.095 ( -3.402 6.789 1.023) 7.662 2.181 ( 8.499 -0.428 3.692) 9.276 2.347 ( -7.532 -3.412 -3.175) 8.858 2.497 ( 4.880 2.450 -4.525) 7.092 2.759 ( -2.489 -2.744 -0.998) 3.837 2.885 ( -2.282 -0.447 -0.282) 2.342 2.914 ( 2.036 0.394 0.537) 2.142 3.080 ( -3.063 2.697 -0.466) 4.108 3.114 ( 1.723 -1.658 0.070) 2.392 3.318 ( -4.840 4.091 1.985) 6.641 3.348 ( 4.794 -7.086 0.351) 8.563 3.432 ( 4.420 4.395 0.150) 6.235 3.660 ( 1.536 1.824 0.277) 2.401 3.798 ( -0.489 -0.767 1.396) 1.666 3.905 ( -1.132 0.491 1.054) 1.623 3.964 ( 5.039 2.089 2.830) 6.145 4.196 ( -0.586 -0.264 -2.658) 2.735 4.320 ( -0.638 -2.825 -0.590) 2.956 4.364 ( -0.232 1.778 -1.101) 2.104 4.522 ( -2.086 -1.106 0.186) 2.369 4.728 ( -2.299 -4.838 -0.161) 5.359 4.807 ( -0.244 2.382 1.287) 2.718 5.019 ( -2.741 -0.078 1.321) 3.044 5.162 ( -4.267 -3.028 6.820) 8.596 5.312 ( 1.525 1.302 4.746) 5.153 5.528 ( 1.938 0.668 -4.180) 4.656 6.055 ( -0.629 0.286 -0.034) 0.692 6.077 ( 0.852 -1.120 -0.978) 1.713 6.135 ( 2.134 1.495 2.252) 3.444 6.217 ( -4.400 0.532 -0.529) 4.464 6.238 ( -0.173 -2.684 -1.563) 3.111 6.356 ( 5.119 2.921 -2.446) 6.381 6.716 ( 1.665 1.873 -0.188) 2.513 6.889 ( 1.678 -0.787 0.426) 1.901 6.908 ( 0.157 1.086 -0.793) 1.354 6.984 ( 0.010 -0.187 -1.997) 2.006 7.111 ( 0.515 1.155 2.727) 3.006 7.115 ( 1.004 0.205 3.009) 3.178 7.217 ( -2.239 -2.182 -0.243) 3.135 7.292 ( 2.071 1.889 0.682) 2.885 7.625 ( -1.839 -1.761 -5.728) 6.268 7.653 ( -1.412 0.010 0.401) 1.468 7.711 ( 1.795 -0.853 -1.044) 2.245 7.723 ( 1.455 2.745 -1.523) 3.460 7.902 ( -2.204 -0.949 0.972) 2.589 8.000 ( -2.005 -2.821 -1.302) 3.698 8.084 ( 2.349 2.590 -2.652) 4.388 8.598 ( -4.123 -2.417 7.175) 8.621 8.615 ( -0.581 -0.301 -7.272) 7.301 8.704 ( 2.500 1.581 7.204) 7.788 8.998 ( -2.209 -1.932 -0.312) 2.951 9.077 ( 2.058 1.716 -0.912) 2.831 9.256 ( 1.821 1.092 6.513) 6.851 9.545 ( -1.180 -0.416 1.992) 2.352 9.557 ( 0.534 -0.156 1.597) 1.691 9.745 ( 1.477 0.812 2.390) 2.925 9.788 ( -1.826 -0.774 2.246) 2.996 9.882 ( -0.608 -1.459 1.414) 2.120 9.906 ( 0.052 0.846 1.780) 1.972 10.099 ( -2.974 -1.220 -3.015) 4.407 10.179 ( 2.405 0.969 -2.798) 3.815 10.560 ( -1.557 -0.853 0.116) 1.779 ======================= Grid point 122 (51/60) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -16.026 -6.867 -0.809) 17.454 1.402 ( -12.395 -8.170 3.633) 15.284 1.552 ( -0.857 -3.250 -0.402) 3.386 1.683 ( -0.856 -3.054 -3.095) 4.432 1.745 ( -2.853 -0.863 -0.433) 3.012 1.857 ( 0.063 0.404 -0.123) 0.427 1.921 ( 0.922 3.677 1.694) 4.152 1.929 ( 5.724 -5.355 -0.007) 7.838 2.038 ( -1.071 -1.460 1.631) 2.437 2.064 ( -3.273 3.568 -0.196) 4.846 2.132 ( -7.840 -0.747 2.592) 8.291 2.231 ( -1.063 -1.037 0.446) 1.550 2.310 ( 6.871 1.186 2.132) 7.291 2.487 ( 2.791 4.470 -4.044) 6.642 2.709 ( -0.562 -4.489 0.150) 4.527 2.883 ( -0.508 1.317 2.047) 2.486 2.950 ( 2.149 0.275 0.568) 2.240 3.042 ( -4.378 2.459 -0.926) 5.106 3.131 ( 1.509 -0.923 0.099) 1.772 3.310 ( -2.781 1.209 0.183) 3.038 3.359 ( 3.672 -3.342 -0.602) 5.002 3.508 ( 5.740 4.559 -0.523) 7.349 3.689 ( -0.920 2.468 0.515) 2.684 3.814 ( 1.701 -0.915 1.025) 2.187 3.907 ( -2.654 -0.917 1.586) 3.225 4.099 ( 4.463 4.824 3.533) 7.461 4.188 ( 4.214 1.111 -0.816) 4.434 4.279 ( -0.652 -0.798 -3.007) 3.178 4.340 ( -1.143 -2.399 0.614) 2.727 4.511 ( -0.723 -0.744 1.066) 1.487 4.658 ( -3.203 -5.603 -0.549) 6.477 4.816 ( -4.655 0.921 1.096) 4.870 4.971 ( -4.776 -1.647 -0.803) 5.116 5.226 ( -4.662 -0.815 7.237) 8.647 5.319 ( -0.070 -4.332 -1.451) 4.569 5.481 ( -3.218 0.096 -2.968) 4.379 6.046 ( 1.643 -2.563 -1.142) 3.252 6.066 ( -1.231 1.125 0.048) 1.669 6.185 ( 0.597 -2.134 -1.877) 2.904 6.187 ( -1.752 2.430 0.021) 2.996 6.226 ( 4.381 3.331 1.807) 5.792 6.409 ( 7.186 3.806 -1.752) 8.318 6.757 ( 1.924 4.177 0.305) 4.609 6.879 ( -0.191 1.510 -2.249) 2.715 6.935 ( 4.156 -3.098 2.276) 5.661 6.993 ( 1.552 0.920 0.912) 2.022 7.132 ( -4.109 -3.087 0.249) 5.145 7.159 ( 1.961 0.392 0.660) 2.106 7.218 ( 2.659 2.314 1.962) 4.034 7.316 ( 1.037 0.427 0.063) 1.123 7.544 ( -0.158 0.109 -3.527) 3.533 7.574 ( -0.493 2.597 -7.171) 7.642 7.707 ( -2.130 -1.034 0.972) 2.559 7.776 ( 1.166 -0.434 3.026) 3.271 7.877 ( -4.137 -2.344 1.494) 4.984 7.972 ( 0.084 -2.348 0.659) 2.440 8.066 ( -0.367 2.912 -3.309) 4.423 8.466 ( -2.199 -0.509 -8.435) 8.732 8.669 ( -1.129 -0.639 6.724) 6.848 8.812 ( 1.306 -2.074 3.533) 4.300 8.970 ( -0.395 -2.446 0.113) 2.480 9.109 ( 0.755 3.372 1.812) 3.902 9.365 ( -0.069 1.653 3.761) 4.109 9.534 ( -0.725 -2.346 -0.990) 2.647 9.562 ( -0.200 0.320 -1.189) 1.247 9.754 ( -5.128 -2.244 -0.265) 5.604 9.798 ( -0.251 1.097 1.324) 1.737 9.900 ( 0.749 -2.634 3.322) 4.305 9.946 ( -0.955 0.170 3.056) 3.206 10.035 ( -1.276 -0.403 -1.313) 1.875 10.159 ( 0.976 0.944 -2.730) 3.049 10.526 ( -2.018 -1.332 -0.893) 2.577 ======================= Grid point 123 (52/60) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -14.406 -4.455 6.347) 16.360 1.308 ( -12.313 -8.716 7.836) 17.000 1.485 ( -0.530 -6.354 -2.938) 7.020 1.602 ( -2.045 -2.346 -2.650) 4.088 1.682 ( -3.107 -1.898 -2.079) 4.193 1.823 ( -3.623 -1.135 -0.966) 3.917 1.926 ( -2.273 -0.912 -1.458) 2.850 1.968 ( 2.416 -7.767 2.013) 8.380 2.008 ( -9.361 -1.773 2.356) 9.814 2.038 ( -1.586 2.728 0.785) 3.251 2.090 ( -2.863 1.330 2.216) 3.857 2.220 ( -3.978 -5.548 0.655) 6.858 2.449 ( 12.194 3.902 1.321) 12.871 2.498 ( 2.152 9.289 -3.030) 10.005 2.711 ( 3.454 -2.485 0.684) 4.310 2.935 ( 1.305 2.275 1.840) 3.204 2.970 ( -0.272 -0.349 0.810) 0.923 3.005 ( -2.344 2.063 -0.738) 3.209 3.121 ( -0.462 -3.111 -0.834) 3.254 3.310 ( -0.630 2.694 0.610) 2.833 3.354 ( 2.204 -2.969 -1.456) 3.974 3.572 ( 5.269 4.825 -2.912) 7.715 3.690 ( -3.172 0.737 1.681) 3.664 3.847 ( 1.750 -0.305 0.637) 1.888 3.906 ( -2.881 -1.244 3.417) 4.639 4.121 ( -2.171 -1.441 -2.586) 3.671 4.213 ( -0.405 1.615 -3.285) 3.683 4.286 ( 2.352 3.529 2.377) 4.861 4.332 ( 1.076 -2.712 -0.466) 2.954 4.502 ( -0.956 -3.140 -0.855) 3.392 4.633 ( 1.541 -0.381 3.237) 3.605 4.767 ( -4.357 0.461 0.216) 4.387 4.908 ( -3.372 -2.806 -0.720) 4.445 5.219 ( -5.211 -0.459 0.300) 5.240 5.294 ( -0.239 -11.180 1.601) 11.296 5.375 ( -7.805 3.255 -0.916) 8.507 6.040 ( 1.537 -0.594 -0.265) 1.669 6.059 ( -0.532 -0.522 0.071) 0.748 6.152 ( 0.518 0.050 -1.621) 1.703 6.195 ( 0.411 2.531 -1.019) 2.759 6.324 ( 3.460 2.570 2.127) 4.806 6.478 ( 6.336 4.040 -2.656) 7.970 6.805 ( 1.387 4.173 0.055) 4.398 6.873 ( 3.360 1.273 -1.747) 3.995 6.977 ( 0.995 -2.966 0.890) 3.252 7.020 ( -0.372 -1.936 0.481) 2.029 7.090 ( 0.001 -0.895 1.057) 1.385 7.150 ( -0.797 -1.192 -3.186) 3.494 7.284 ( 1.700 1.737 1.534) 2.874 7.366 ( 3.788 0.402 3.355) 5.076 7.452 ( -1.948 2.432 -8.359) 8.921 7.500 ( -0.220 1.808 -2.181) 2.842 7.697 ( -2.591 -1.282 1.748) 3.378 7.812 ( -0.631 -1.581 1.348) 2.171 7.839 ( -3.932 -2.731 2.616) 5.455 7.983 ( 0.007 -0.533 1.135) 1.254 8.017 ( -3.230 0.916 -0.649) 3.420 8.322 ( -0.782 0.554 -7.529) 7.589 8.775 ( -2.235 1.505 5.614) 6.227 8.814 ( 3.181 -5.415 -0.874) 6.340 8.966 ( 0.640 -3.080 0.998) 3.301 9.187 ( 0.244 3.355 4.270) 5.435 9.324 ( -4.995 0.256 -5.678) 7.566 9.505 ( -0.219 -1.481 -2.147) 2.618 9.545 ( -1.189 0.486 1.198) 1.757 9.651 ( -6.327 -3.736 -1.149) 7.437 9.810 ( -2.244 -0.209 1.336) 2.620 9.951 ( 0.448 -0.527 0.940) 1.166 10.003 ( 2.156 -0.516 5.571) 5.996 10.016 ( 0.292 -1.149 -0.687) 1.370 10.131 ( -0.631 2.288 -1.765) 2.958 10.488 ( -1.131 -1.188 -0.633) 1.759 ======================= Grid point 128 (53/60) ======================= q-point: ( 0.43 -0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 1.212 -7.268 -1.525) 7.524 1.554 ( -0.465 -0.127 -0.137) 0.501 1.578 ( 2.683 -4.825 -1.745) 5.790 1.661 ( -7.289 -3.157 1.524) 8.088 1.736 ( 2.618 1.181 -0.233) 2.882 1.859 ( -0.394 -0.103 0.159) 0.437 1.912 ( -2.077 0.781 -2.067) 3.033 1.960 ( 5.937 -0.417 -0.829) 6.009 1.973 ( -6.177 0.693 2.798) 6.816 2.049 ( 3.680 2.021 0.643) 4.247 2.139 ( 0.699 -1.040 3.194) 3.431 2.244 ( -1.069 5.538 3.831) 6.818 2.330 ( 0.991 -5.469 0.297) 5.566 2.438 ( -0.655 4.769 -3.329) 5.853 2.770 ( -1.071 -2.856 1.566) 3.429 2.895 ( 1.067 -0.353 -0.261) 1.154 2.912 ( -1.144 0.780 0.847) 1.623 3.064 ( 3.264 -2.405 -0.114) 4.056 3.121 ( -1.964 2.688 -0.729) 3.408 3.300 ( -0.420 -5.924 1.306) 6.081 3.398 ( -1.447 2.707 -0.189) 3.075 3.415 ( 1.561 4.551 -1.095) 4.934 3.673 ( 0.738 2.493 1.108) 2.827 3.806 ( -0.556 1.080 -0.836) 1.475 3.947 ( 0.854 -0.245 3.137) 3.260 3.996 ( -0.451 2.674 3.829) 4.692 4.160 ( 0.278 -0.516 -1.693) 1.792 4.279 ( -0.516 -4.790 -1.979) 5.208 4.366 ( -0.227 1.609 0.069) 1.627 4.527 ( 0.009 -2.044 0.569) 2.121 4.737 ( -2.352 -4.934 1.038) 5.563 4.846 ( 1.970 3.716 1.281) 4.397 5.022 ( 0.452 -3.537 -1.113) 3.736 5.227 ( 0.039 -10.314 5.880) 11.873 5.433 ( 0.640 1.318 -5.560) 5.750 5.440 ( -0.745 7.647 4.304) 8.807 6.038 ( -1.014 -1.856 -0.005) 2.115 6.086 ( 0.861 2.714 -0.615) 2.913 6.156 ( -0.273 0.644 1.510) 1.664 6.187 ( 0.413 -2.363 -1.888) 3.052 6.232 ( 0.223 -0.123 -1.989) 2.005 6.304 ( -0.359 3.530 -1.530) 3.864 6.714 ( 0.833 0.869 0.804) 1.448 6.868 ( 0.851 -2.831 -0.628) 3.022 6.933 ( -3.009 2.712 -0.056) 4.051 6.963 ( 1.197 4.028 0.432) 4.224 7.145 ( -0.514 -0.473 1.401) 1.566 7.173 ( 0.608 1.622 3.684) 4.071 7.212 ( -0.770 -4.872 -0.720) 4.985 7.285 ( 0.460 0.031 0.576) 0.737 7.543 ( -0.003 0.779 -4.496) 4.563 7.567 ( 0.863 2.366 -7.655) 8.058 7.728 ( -0.089 0.224 0.812) 0.847 7.763 ( -0.209 1.297 3.822) 4.042 7.937 ( 0.764 -2.101 3.191) 3.896 7.979 ( -2.118 -3.503 -0.500) 4.124 8.049 ( 1.551 2.342 -1.779) 3.325 8.488 ( 0.163 -0.852 -8.467) 8.511 8.691 ( -0.004 -4.973 4.524) 6.723 8.802 ( -0.601 3.674 4.521) 5.857 8.997 ( -1.296 -3.793 1.164) 4.174 9.075 ( 1.450 2.270 1.082) 2.903 9.358 ( 0.337 1.000 5.947) 6.040 9.551 ( -0.473 -0.819 -1.778) 2.014 9.564 ( 0.094 1.250 -1.110) 1.674 9.775 ( 0.362 -0.134 1.881) 1.920 9.814 ( 0.037 -3.060 0.718) 3.143 9.919 ( -0.920 -0.868 2.919) 3.181 9.952 ( 0.511 1.329 3.174) 3.479 10.050 ( 0.017 -4.109 -1.999) 4.569 10.144 ( 0.081 4.197 -2.664) 4.972 10.550 ( -0.025 -1.411 -1.391) 1.982 ======================= Grid point 130 (54/60) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -11.134 -3.366 2.085) 11.817 1.502 ( -2.603 -5.524 -3.288) 6.936 1.547 ( -3.024 -1.725 1.472) 3.780 1.588 ( -2.414 -5.882 -0.346) 6.368 1.729 ( 0.478 -3.803 -2.197) 4.418 1.850 ( -0.191 -1.135 -0.517) 1.262 1.877 ( -0.254 1.632 -0.264) 1.672 1.983 ( -2.192 2.575 1.268) 3.612 1.997 ( 5.373 -0.206 -2.655) 5.996 2.126 ( 2.397 3.646 -1.469) 4.604 2.165 ( 1.997 -1.777 5.274) 5.913 2.280 ( -7.798 -3.707 3.159) 9.194 2.338 ( 0.151 -1.461 2.712) 3.084 2.431 ( 3.493 6.800 -3.587) 8.445 2.737 ( -5.043 -3.295 1.636) 6.242 2.902 ( 1.572 0.095 -0.204) 1.588 2.963 ( 1.478 0.720 4.182) 4.494 3.075 ( 1.205 -1.233 -2.245) 2.831 3.084 ( -1.577 0.167 -1.158) 1.964 3.293 ( -0.290 -2.690 1.774) 3.235 3.380 ( -2.268 2.450 -1.324) 3.592 3.451 ( 5.555 4.030 -2.363) 7.259 3.720 ( 0.746 2.581 1.358) 3.010 3.798 ( 1.292 2.025 -1.210) 2.689 3.975 ( -3.854 -0.886 3.552) 5.316 4.126 ( 7.630 2.339 2.210) 8.280 4.133 ( 0.425 -1.102 -1.233) 1.708 4.235 ( 0.465 -3.246 0.492) 3.315 4.348 ( -2.836 -0.536 -0.784) 2.990 4.529 ( -0.315 -0.717 0.828) 1.140 4.695 ( -4.880 -4.169 2.711) 6.968 4.864 ( -2.330 1.024 -1.458) 2.933 4.951 ( -1.121 -5.219 -2.540) 5.912 5.254 ( 1.078 -6.426 1.607) 6.712 5.345 ( -3.522 -3.250 -0.045) 4.793 5.504 ( -3.074 3.987 -0.228) 5.040 6.024 ( -0.483 -1.014 0.497) 1.228 6.092 ( -1.833 0.827 0.140) 2.016 6.135 ( 0.118 -1.212 -2.131) 2.455 6.188 ( 2.535 1.190 -2.118) 3.511 6.231 ( 2.091 3.688 1.620) 4.538 6.345 ( 4.848 4.310 -0.258) 6.492 6.759 ( 2.587 3.258 0.573) 4.199 6.843 ( 0.895 -2.210 -2.036) 3.135 6.937 ( 0.072 1.005 2.046) 2.281 7.024 ( 0.130 2.999 2.530) 3.926 7.119 ( -1.646 -3.343 -2.110) 4.282 7.150 ( -0.612 -3.334 -0.100) 3.391 7.250 ( 1.489 0.988 2.062) 2.729 7.317 ( 1.247 0.170 2.429) 2.735 7.475 ( 0.207 2.850 -7.156) 7.706 7.501 ( 0.342 2.858 -3.268) 4.355 7.735 ( -1.104 -0.509 1.118) 1.652 7.815 ( 0.217 1.053 1.735) 2.041 7.929 ( -3.802 -3.362 1.272) 5.233 7.988 ( -0.049 -1.919 3.311) 3.827 8.052 ( 0.171 0.920 -0.429) 1.029 8.343 ( -0.873 -1.098 -8.550) 8.664 8.724 ( 2.261 -4.223 2.902) 5.600 8.848 ( -2.236 2.932 0.705) 3.754 8.988 ( -2.582 -5.050 3.845) 6.852 9.153 ( 2.935 1.392 3.501) 4.776 9.415 ( -2.622 -0.742 -1.092) 2.936 9.488 ( 0.853 -1.737 -2.498) 3.159 9.553 ( -0.231 3.107 -0.611) 3.175 9.760 ( -2.493 -6.310 -0.924) 6.847 9.822 ( 0.785 0.897 1.234) 1.716 9.943 ( -0.845 -1.428 2.638) 3.117 10.004 ( -1.438 -1.556 2.197) 3.052 10.011 ( 0.627 -0.332 -0.029) 0.710 10.137 ( 0.378 3.946 -1.906) 4.399 10.510 ( -0.764 -1.370 -1.644) 2.272 ======================= Grid point 131 (55/60) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -10.796 -1.575 7.493) 13.236 1.370 ( -0.225 -8.189 -4.908) 9.550 1.524 ( -10.179 -1.150 6.997) 12.405 1.554 ( 1.169 -2.566 -1.055) 3.011 1.658 ( -0.988 -5.037 -2.240) 5.601 1.815 ( -1.394 -1.758 -1.857) 2.913 1.893 ( 0.972 1.638 -0.348) 1.936 1.949 ( -1.083 -7.373 -0.891) 7.505 2.007 ( 2.093 3.373 -1.969) 4.431 2.140 ( -2.144 4.694 0.231) 5.166 2.209 ( -8.561 -6.773 4.656) 11.868 2.244 ( -3.323 -3.330 2.431) 5.296 2.378 ( 7.606 0.504 0.262) 7.627 2.467 ( 4.661 9.458 -3.428) 11.088 2.720 ( -1.274 -0.370 2.452) 2.788 2.919 ( 2.056 0.145 -0.034) 2.062 2.987 ( -1.651 -1.642 -1.943) 3.033 3.053 ( -0.828 -1.176 -1.411) 2.014 3.069 ( -0.134 0.136 2.571) 2.578 3.317 ( 1.196 -2.030 1.467) 2.776 3.352 ( -1.374 2.485 -0.525) 2.888 3.491 ( 5.155 4.460 -3.097) 7.487 3.749 ( -0.916 1.101 0.722) 1.604 3.826 ( 2.569 3.095 -0.059) 4.023 3.986 ( -3.684 -2.265 3.830) 5.776 4.066 ( -0.459 -4.949 -3.359) 5.999 4.170 ( 1.657 -1.123 -1.544) 2.528 4.272 ( -2.983 -0.473 -3.892) 4.926 4.339 ( 5.141 2.875 5.082) 7.780 4.511 ( -4.792 -1.660 -1.040) 5.177 4.694 ( -0.449 -2.051 5.015) 5.437 4.803 ( -2.473 -0.401 -1.853) 3.116 4.883 ( -1.484 -2.856 -1.415) 3.515 5.224 ( -1.312 -1.041 -0.700) 1.815 5.285 ( -4.592 -10.493 0.777) 11.480 5.474 ( -3.870 2.405 0.717) 4.613 6.037 ( 1.006 -0.387 1.527) 1.869 6.074 ( -1.749 -0.359 0.374) 1.824 6.116 ( 0.870 0.951 -0.978) 1.618 6.179 ( 1.557 1.432 -2.377) 3.182 6.321 ( 3.906 3.329 1.380) 5.314 6.407 ( 3.620 3.881 -1.870) 5.627 6.798 ( 0.136 -1.095 -1.903) 2.200 6.826 ( 3.800 4.092 -0.155) 5.586 6.969 ( -1.366 -0.764 1.213) 1.980 7.054 ( -2.877 -2.772 1.872) 4.412 7.079 ( 2.418 -0.771 0.208) 2.547 7.135 ( -0.941 -0.679 -0.360) 1.215 7.281 ( 2.191 -1.187 1.080) 2.716 7.371 ( -1.854 1.847 -5.780) 6.345 7.400 ( 1.963 2.990 3.264) 4.843 7.479 ( 1.283 2.808 -2.333) 3.870 7.735 ( -1.415 -1.095 1.133) 2.118 7.830 ( -0.781 -0.658 0.524) 1.148 7.908 ( -2.713 -1.344 2.622) 4.005 7.983 ( -0.773 -0.517 -1.810) 2.035 8.075 ( -1.660 -1.947 4.410) 5.099 8.205 ( -0.063 -0.726 -6.862) 6.901 8.748 ( -0.506 -2.872 -0.971) 3.074 8.868 ( 1.598 2.538 2.893) 4.167 8.992 ( -3.388 -5.920 4.120) 7.969 9.214 ( 1.388 1.033 -2.717) 3.221 9.307 ( -4.696 -2.414 -0.327) 5.290 9.453 ( 0.185 -0.757 -2.911) 3.013 9.590 ( 0.918 2.380 1.602) 3.012 9.659 ( -5.277 -6.503 -1.005) 8.435 9.835 ( -0.869 -0.300 -0.034) 0.920 9.961 ( -0.588 -1.080 1.031) 1.605 9.991 ( -0.466 -1.362 -0.986) 1.745 10.050 ( 1.987 -0.800 3.684) 4.261 10.136 ( 0.062 4.216 -1.644) 4.526 10.480 ( -0.466 -0.838 -0.320) 1.011 ======================= Grid point 136 (56/60) ======================= q-point: ( 0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 11.749 -7.299 1.322) 13.895 1.524 ( 3.272 -3.503 1.218) 4.945 1.550 ( -1.431 0.449 -2.129) 2.604 1.649 ( 5.335 -3.467 -2.620) 6.881 1.757 ( -2.814 -0.647 1.183) 3.120 1.850 ( 0.828 -1.056 -1.074) 1.719 1.890 ( -0.391 -1.903 -1.073) 2.220 1.922 ( -1.199 3.926 -2.861) 5.004 1.986 ( 0.127 -3.003 -0.514) 3.049 2.108 ( -3.918 1.564 1.355) 4.431 2.191 ( 0.204 1.464 5.596) 5.788 2.291 ( 5.198 -1.796 2.771) 6.158 2.330 ( -1.139 -0.933 1.999) 2.483 2.418 ( -0.524 3.336 -3.645) 4.969 2.764 ( 3.330 0.008 0.483) 3.365 2.902 ( -0.481 -1.825 2.691) 3.287 2.949 ( -2.508 0.894 -0.137) 2.666 3.017 ( 2.364 -3.210 0.576) 4.028 3.143 ( -1.246 2.044 -0.596) 2.467 3.299 ( 0.117 -3.636 1.603) 3.976 3.372 ( 1.652 4.443 -2.671) 5.441 3.443 ( -4.448 2.317 -1.807) 5.331 3.699 ( 0.552 1.019 1.629) 1.999 3.810 ( -2.251 2.940 -1.488) 3.990 3.973 ( 3.861 -1.005 3.670) 5.420 4.094 ( -3.491 -1.170 2.178) 4.277 4.164 ( -4.678 2.762 0.638) 5.470 4.211 ( 1.494 -5.443 -2.309) 6.098 4.383 ( 0.871 2.636 0.125) 2.779 4.531 ( -0.140 -1.507 0.839) 1.730 4.717 ( 4.241 -3.304 1.565) 5.599 4.834 ( 3.680 -0.565 -0.907) 3.832 4.959 ( 0.537 -4.574 -1.624) 4.883 5.241 ( 0.264 -6.519 1.630) 6.725 5.369 ( 0.297 -1.508 -0.984) 1.825 5.489 ( 5.094 2.363 0.363) 5.627 6.057 ( -1.476 -0.844 0.826) 1.890 6.069 ( 2.611 2.711 -0.362) 3.782 6.142 ( -1.308 -1.516 -1.450) 2.472 6.154 ( 0.524 -0.457 -2.923) 3.004 6.244 ( -2.686 3.876 2.025) 5.132 6.347 ( -4.731 3.650 -0.585) 6.004 6.740 ( -1.164 0.253 1.604) 1.998 6.829 ( -0.840 -0.319 -2.015) 2.206 6.991 ( -3.428 1.465 1.220) 3.922 7.017 ( 0.829 5.294 2.340) 5.847 7.133 ( 1.171 -2.504 -1.995) 3.409 7.159 ( 0.243 -2.454 -0.996) 2.659 7.238 ( -1.006 -0.157 3.147) 3.307 7.320 ( -1.825 0.388 2.103) 2.811 7.451 ( 1.362 0.492 -6.120) 6.290 7.491 ( 0.298 2.238 -3.797) 4.418 7.741 ( 0.927 -0.083 1.215) 1.530 7.816 ( -0.422 1.306 1.403) 1.963 7.938 ( 3.736 -2.457 2.231) 4.997 8.001 ( -1.310 -2.733 -0.771) 3.127 8.020 ( 1.866 -0.239 2.694) 3.286 8.340 ( 1.092 -1.583 -8.277) 8.497 8.729 ( -2.298 -3.711 3.130) 5.371 8.861 ( 0.953 4.854 -0.484) 4.970 9.037 ( 1.495 -0.945 4.951) 5.258 9.105 ( -1.870 -2.915 2.932) 4.537 9.393 ( 3.350 -2.428 -0.239) 4.145 9.505 ( -1.215 -1.339 -3.906) 4.304 9.554 ( 0.338 3.795 -0.138) 3.812 9.749 ( 2.837 -6.691 -0.615) 7.294 9.815 ( -0.214 -0.247 1.343) 1.382 9.962 ( 0.053 -0.374 1.813) 1.852 9.995 ( 0.235 -0.197 1.250) 1.287 10.030 ( -0.366 -0.414 2.359) 2.423 10.121 ( 0.598 2.822 -2.774) 4.002 10.512 ( 0.612 -1.088 -1.668) 2.084 ======================= Grid point 137 (57/60) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 4.149 -5.247 0.719) 6.728 1.427 ( -0.587 -4.046 -4.215) 5.871 1.505 ( -4.352 -2.105 1.284) 5.002 1.632 ( 0.958 -6.271 -3.245) 7.125 1.723 ( -5.020 -1.998 3.175) 6.267 1.809 ( 2.523 -5.869 -2.315) 6.795 1.876 ( 2.297 -0.187 -1.029) 2.524 1.928 ( -2.811 4.987 0.943) 5.801 2.030 ( 5.009 1.867 0.205) 5.349 2.083 ( -1.805 0.188 0.391) 1.857 2.257 ( -2.590 -3.253 4.248) 5.945 2.327 ( 1.748 -5.046 -0.917) 5.419 2.358 ( -2.029 0.034 2.165) 2.967 2.386 ( 2.018 8.114 -3.680) 9.136 2.759 ( -0.966 -2.743 -1.148) 3.127 2.913 ( -1.195 -0.034 1.414) 1.852 2.982 ( 4.806 -0.771 1.587) 5.120 3.039 ( -1.163 -1.341 0.876) 1.979 3.091 ( -2.153 0.768 -1.548) 2.761 3.322 ( -0.554 -2.993 2.156) 3.730 3.367 ( 0.604 2.557 -3.416) 4.310 3.413 ( 0.358 5.516 0.148) 5.530 3.740 ( 0.057 0.747 0.574) 0.944 3.790 ( 0.258 4.421 -0.519) 4.459 4.050 ( 0.284 -4.312 1.551) 4.592 4.068 ( 0.923 -1.884 -0.326) 2.123 4.147 ( -3.162 3.456 0.281) 4.692 4.228 ( 4.645 -2.653 3.718) 6.515 4.362 ( -3.581 1.158 -2.578) 4.562 4.528 ( 0.904 -2.260 0.369) 2.462 4.761 ( -1.626 -2.859 3.551) 4.840 4.816 ( 2.232 -1.272 -4.935) 5.564 4.896 ( -0.898 -5.203 -0.078) 5.280 5.234 ( 0.374 -1.669 -0.361) 1.748 5.344 ( -0.562 -8.233 2.517) 8.627 5.510 ( 0.371 0.036 -3.056) 3.079 6.046 ( -1.853 -0.713 0.760) 2.126 6.094 ( 0.573 -0.877 -1.307) 1.675 6.116 ( 1.280 0.420 -1.888) 2.319 6.131 ( 0.236 2.637 0.868) 2.786 6.276 ( -0.577 5.507 1.234) 5.673 6.355 ( 0.587 4.877 0.715) 4.964 6.776 ( 0.855 2.956 1.460) 3.406 6.799 ( -0.066 -0.456 -0.986) 1.088 6.983 ( -1.274 -0.691 1.196) 1.879 7.063 ( -0.088 1.756 -1.378) 2.234 7.102 ( -1.458 -1.760 2.190) 3.165 7.131 ( 0.796 -1.843 -0.883) 2.193 7.268 ( -1.148 -0.763 2.485) 2.841 7.347 ( 3.015 1.602 -0.849) 3.518 7.402 ( -1.481 0.808 -1.183) 2.061 7.460 ( 0.894 3.670 -3.288) 5.008 7.752 ( -0.292 -0.526 0.168) 0.625 7.834 ( 0.064 0.648 0.294) 0.715 7.954 ( -1.383 -2.980 0.265) 3.296 7.983 ( 1.561 -1.663 -0.813) 2.421 8.093 ( 0.311 -2.193 5.415) 5.850 8.212 ( 0.014 -1.477 -6.963) 7.118 8.731 ( -0.066 -3.266 2.989) 4.428 8.873 ( -0.473 4.891 -2.061) 5.328 9.075 ( -4.311 -6.269 4.018) 8.605 9.148 ( 4.285 -1.602 1.733) 4.892 9.379 ( -0.125 -3.035 -3.534) 4.660 9.433 ( 0.452 -0.105 -0.856) 0.974 9.580 ( -0.266 3.231 0.059) 3.243 9.715 ( 0.251 -7.911 -0.186) 7.918 9.834 ( 0.476 0.232 0.653) 0.841 9.972 ( -0.483 -1.574 1.413) 2.169 9.989 ( 0.062 -2.036 -0.129) 2.041 10.065 ( -2.232 1.560 1.801) 3.266 10.114 ( 2.035 3.156 -2.488) 4.505 10.488 ( -0.103 -0.761 -0.687) 1.031 ======================= Grid point 138 (58/60) ======================= q-point: (-0.29 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -1.598 -10.593 -7.313) 12.971 1.473 ( -3.187 -3.406 2.206) 5.160 1.516 ( 2.308 -4.098 2.175) 5.182 1.543 ( 2.125 -4.956 -1.368) 5.563 1.724 ( -2.071 -3.357 2.993) 4.952 1.774 ( -1.465 -4.856 1.644) 5.332 1.883 ( 0.070 -0.749 0.517) 0.913 1.947 ( -3.404 6.021 0.161) 6.918 2.004 ( -2.301 1.092 -1.081) 2.767 2.115 ( 4.140 -4.661 -1.536) 6.421 2.238 ( 2.712 -9.764 -1.681) 10.272 2.280 ( 0.848 -5.720 -1.206) 5.906 2.342 ( -6.082 7.334 0.455) 9.539 2.447 ( 3.925 9.330 -0.405) 10.130 2.745 ( 2.466 0.062 0.575) 2.533 2.936 ( 0.200 1.648 0.693) 1.799 2.954 ( -4.893 -0.935 -1.603) 5.233 3.006 ( 0.717 -2.338 -1.631) 2.939 3.138 ( 1.056 0.145 2.311) 2.545 3.298 ( -1.550 -2.769 -0.975) 3.319 3.361 ( 2.656 2.346 0.489) 3.577 3.479 ( 0.231 6.223 1.684) 6.451 3.725 ( 1.117 -0.878 -1.840) 2.325 3.842 ( 1.366 3.727 0.658) 4.023 3.981 ( -0.378 -4.179 -3.809) 5.667 4.084 ( -3.728 -5.406 5.134) 8.336 4.140 ( -1.346 3.094 -1.068) 3.539 4.271 ( -4.781 2.189 -2.812) 5.963 4.355 ( 6.634 -0.585 3.661) 7.600 4.520 ( -1.520 -1.888 -0.826) 2.561 4.724 ( 0.074 -2.546 -3.780) 4.558 4.757 ( -0.341 -2.010 0.640) 2.137 4.904 ( -0.926 -2.617 2.591) 3.797 5.217 ( -0.974 -1.734 -0.504) 2.052 5.305 ( -5.563 -8.044 2.556) 10.109 5.456 ( 3.610 -2.928 -2.964) 5.513 6.046 ( 0.979 -0.829 0.912) 1.574 6.076 ( 0.403 -0.508 -0.855) 1.073 6.130 ( 1.094 1.643 1.240) 2.331 6.144 ( -1.575 1.711 -0.171) 2.332 6.330 ( 1.286 4.782 -0.867) 5.027 6.405 ( 0.135 5.244 0.806) 5.307 6.773 ( -1.963 0.250 -0.996) 2.216 6.836 ( 2.180 4.863 1.321) 5.490 7.006 ( 0.539 -1.982 1.751) 2.699 7.048 ( 1.853 0.300 -0.425) 1.925 7.092 ( -3.462 -3.455 1.083) 5.010 7.128 ( 0.640 0.214 -0.304) 0.740 7.302 ( -0.364 -0.810 1.935) 2.129 7.321 ( -1.347 2.773 -1.727) 3.533 7.430 ( 3.738 2.057 -1.694) 4.590 7.453 ( -0.066 2.281 1.915) 2.979 7.738 ( 0.028 -2.137 -0.710) 2.252 7.834 ( 0.072 0.020 -0.240) 0.252 7.914 ( 0.918 -4.305 -2.287) 4.961 7.967 ( -1.567 -0.650 0.873) 1.907 8.069 ( -1.025 -2.495 -4.916) 5.607 8.204 ( -0.910 -0.741 6.271) 6.380 8.764 ( -2.593 -0.297 1.251) 2.894 8.869 ( 3.250 2.177 -0.961) 4.028 9.033 ( -0.406 -6.718 0.047) 6.730 9.170 ( -3.087 1.982 -1.607) 4.005 9.309 ( 0.360 -4.807 -0.274) 4.829 9.451 ( -1.537 -0.193 2.518) 2.957 9.581 ( 1.219 -0.826 -1.184) 1.889 9.664 ( -2.463 -5.206 0.459) 5.777 9.831 ( -0.514 -0.811 -0.909) 1.322 9.971 ( -0.450 -1.488 -0.746) 1.725 9.990 ( -0.885 -0.370 1.306) 1.620 10.071 ( 0.659 -0.469 0.752) 1.104 10.114 ( 1.750 3.243 -2.202) 4.293 10.483 ( -0.222 -0.685 0.673) 0.986 ======================= Grid point 184 (59/60) ======================= q-point: ( 0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 0.000 -0.000 -1.980) 1.980 1.498 ( 0.000 -0.000 -1.980) 1.980 1.589 ( 0.000 -0.000 -1.062) 1.062 1.726 ( -0.000 0.000 1.940) 1.940 1.726 ( 0.000 0.000 1.940) 1.940 1.844 ( 0.000 -0.000 -1.722) 1.722 1.859 ( 0.000 -0.000 -2.728) 2.728 1.975 ( 0.000 -0.000 -2.038) 2.038 1.995 ( 0.000 -0.000 0.392) 0.392 1.995 ( 0.000 0.000 0.392) 0.392 2.245 ( 0.000 0.000 3.717) 3.717 2.245 ( 0.000 0.000 3.717) 3.717 2.386 ( 0.000 -0.000 0.696) 0.696 2.386 ( 0.000 0.000 0.696) 0.696 2.833 ( -0.000 0.000 2.870) 2.870 2.911 ( -0.000 -0.000 0.828) 0.828 2.911 ( 0.000 0.000 0.828) 0.828 3.079 ( 0.000 -0.000 -0.744) 0.744 3.079 ( 0.000 0.000 -0.744) 0.744 3.358 ( 0.000 -0.000 -1.692) 1.692 3.358 ( 0.000 -0.000 -1.692) 1.692 3.366 ( -0.000 0.000 0.703) 0.703 3.685 ( -0.000 0.000 1.923) 1.923 3.765 ( 0.000 -0.000 -2.599) 2.599 4.020 ( -0.000 0.000 3.582) 3.582 4.020 ( 0.000 0.000 3.582) 3.582 4.149 ( 0.000 -0.000 -0.540) 0.540 4.313 ( 0.000 -0.000 -0.848) 0.848 4.313 ( 0.000 0.000 -0.848) 0.848 4.556 ( -0.000 0.000 0.870) 0.870 4.819 ( 0.000 0.000 1.030) 1.030 4.819 ( 0.000 0.000 1.030) 1.030 5.019 ( 0.000 -0.000 -2.238) 2.238 5.319 ( 0.000 -0.000 -5.422) 5.422 5.429 ( -0.000 0.000 4.407) 4.407 5.429 ( 0.000 0.000 4.407) 4.407 6.060 ( 0.000 0.000 0.393) 0.393 6.060 ( 0.000 0.000 0.393) 0.393 6.157 ( -0.000 0.000 0.482) 0.482 6.174 ( 0.000 -0.000 -3.500) 3.500 6.174 ( 0.000 -0.000 -3.500) 3.500 6.274 ( -0.000 0.000 0.702) 0.702 6.709 ( 0.000 -0.000 -0.031) 0.031 6.878 ( 0.000 -0.000 -2.775) 2.775 6.945 ( -0.000 0.000 3.112) 3.112 6.945 ( -0.000 0.000 3.112) 3.112 7.171 ( 0.000 -0.000 -0.954) 0.954 7.171 ( 0.000 0.000 -0.954) 0.954 7.278 ( -0.000 0.000 1.763) 1.763 7.278 ( 0.000 0.000 1.763) 1.763 7.458 ( 0.000 -0.000 -4.529) 4.529 7.458 ( 0.000 -0.000 -4.529) 4.529 7.743 ( -0.000 0.000 1.019) 1.019 7.798 ( -0.000 0.000 1.894) 1.894 8.006 ( 0.000 -0.000 -0.215) 0.215 8.006 ( 0.000 0.000 -0.215) 0.215 8.029 ( -0.000 0.000 5.936) 5.936 8.362 ( 0.000 -0.000 -8.208) 8.208 8.788 ( 0.000 0.000 0.747) 0.747 8.788 ( 0.000 0.000 0.747) 0.747 9.088 ( -0.000 0.000 4.551) 4.551 9.088 ( -0.000 0.000 4.551) 4.551 9.448 ( -0.000 0.000 5.374) 5.374 9.507 ( 0.000 -0.000 -4.289) 4.289 9.507 ( 0.000 -0.000 -4.289) 4.289 9.803 ( -0.000 0.000 1.615) 1.615 9.842 ( 0.000 -0.000 -0.197) 0.197 9.977 ( -0.000 0.000 2.062) 2.062 9.977 ( -0.000 0.000 2.062) 2.062 10.069 ( 0.000 -0.000 -1.007) 1.007 10.069 ( 0.000 -0.000 -1.007) 1.007 10.528 ( 0.000 -0.000 -2.231) 2.231 ======================= Grid point 187 (60/60) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -7.049 -2.200 2.845) 7.914 1.489 ( 0.667 -1.383 -3.405) 3.735 1.555 ( -2.160 -1.125 -1.175) 2.704 1.679 ( -6.541 -4.470 1.621) 8.087 1.764 ( 0.590 -1.115 -0.128) 1.268 1.845 ( 1.248 0.264 0.061) 1.277 1.853 ( 2.452 0.279 -0.226) 2.478 1.911 ( -3.369 2.192 -2.113) 4.541 1.997 ( 1.492 0.535 0.222) 1.600 2.057 ( 5.358 2.751 -0.927) 6.094 2.265 ( -0.399 -1.022 4.366) 4.502 2.326 ( 2.622 2.553 -1.169) 3.842 2.372 ( -3.045 -2.491 1.063) 4.075 2.384 ( -2.527 -1.123 0.163) 2.770 2.802 ( -5.865 -3.359 0.877) 6.815 2.921 ( 0.718 -1.881 0.624) 2.108 2.984 ( 2.511 5.568 1.765) 6.357 3.048 ( -1.975 -1.619 -0.049) 2.554 3.079 ( 1.982 -0.766 -1.738) 2.746 3.322 ( -0.914 0.056 0.335) 0.975 3.356 ( 0.609 0.287 0.388) 0.777 3.378 ( 2.070 1.124 -2.155) 3.192 3.719 ( 0.574 1.195 1.452) 1.966 3.748 ( 3.054 1.123 -1.753) 3.696 4.042 ( -2.040 -1.064 3.263) 3.992 4.104 ( 4.016 2.508 -0.753) 4.794 4.135 ( -0.538 -0.901 -0.537) 1.179 4.282 ( -2.697 1.864 2.357) 4.038 4.315 ( 1.280 -2.490 -2.399) 3.687 4.561 ( -0.978 -0.759 0.458) 1.320 4.790 ( -3.656 -2.949 2.892) 5.516 4.834 ( -1.562 0.245 -1.734) 2.346 4.963 ( -2.844 -1.982 -1.631) 3.830 5.250 ( -1.039 -0.456 -1.762) 2.096 5.461 ( -1.735 0.552 3.764) 4.182 5.467 ( -2.525 -2.977 -1.005) 4.031 6.058 ( -0.817 -2.210 1.409) 2.745 6.085 ( -0.331 1.891 1.173) 2.250 6.109 ( -0.328 -0.785 -2.100) 2.266 6.130 ( 0.520 1.231 -2.678) 2.993 6.204 ( 5.252 2.494 0.294) 5.822 6.309 ( 3.255 1.791 0.230) 3.722 6.727 ( 2.905 1.681 -0.042) 3.356 6.831 ( -2.145 -0.616 -0.876) 2.397 6.993 ( 1.949 -1.757 2.603) 3.697 7.015 ( 0.996 2.689 0.674) 2.945 7.128 ( -0.812 -1.270 -0.206) 1.521 7.149 ( -0.430 0.294 -2.218) 2.278 7.290 ( 0.143 -1.276 2.580) 2.881 7.322 ( 0.255 2.140 -1.164) 2.450 7.395 ( -0.254 -1.305 -0.466) 1.409 7.424 ( 1.038 1.605 -2.555) 3.191 7.755 ( -0.120 -0.180 0.502) 0.547 7.823 ( 0.616 0.370 0.637) 0.960 7.983 ( -2.416 -2.163 1.030) 3.403 8.004 ( -1.169 0.141 -0.740) 1.391 8.118 ( -1.514 -0.685 6.224) 6.442 8.231 ( -1.136 -0.707 -7.226) 7.349 8.792 ( 2.496 -2.205 0.569) 3.379 8.795 ( -0.993 2.885 -0.757) 3.144 9.123 ( -2.883 -3.630 4.673) 6.582 9.177 ( 0.301 2.143 1.231) 2.490 9.401 ( -4.312 -2.373 -1.609) 5.178 9.452 ( 0.734 0.345 -3.458) 3.552 9.535 ( 2.500 1.395 1.579) 3.269 9.799 ( -4.494 -2.310 -0.489) 5.076 9.828 ( 0.567 0.325 0.452) 0.794 9.988 ( -0.179 -0.960 1.142) 1.503 10.002 ( -0.112 0.654 -0.526) 0.847 10.055 ( 0.403 -1.281 1.556) 2.056 10.079 ( 0.733 1.821 -1.054) 2.228 10.496 ( -0.438 -0.274 -0.991) 1.117 =================== 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 3/24696 10.0 187.076 187.076 158.320 0.000 -0.000 -0.000 3/24696 20.0 41.427 41.427 28.100 0.000 -0.000 -0.000 3/24696 30.0 18.900 18.900 12.223 0.000 -0.000 -0.000 3/24696 40.0 11.296 11.296 7.189 0.000 -0.000 -0.000 3/24696 50.0 7.649 7.649 4.855 0.000 -0.000 -0.000 3/24696 60.0 5.584 5.584 3.551 0.000 -0.000 -0.000 3/24696 70.0 4.302 4.302 2.744 0.000 -0.000 -0.000 3/24696 80.0 3.455 3.455 2.209 0.000 -0.000 -0.000 3/24696 90.0 2.866 2.866 1.838 0.000 -0.000 -0.000 3/24696 100.0 2.441 2.441 1.568 0.000 -0.000 -0.000 3/24696 110.0 2.122 2.122 1.366 0.000 -0.000 -0.000 3/24696 120.0 1.876 1.876 1.210 0.000 -0.000 -0.000 3/24696 130.0 1.681 1.681 1.086 0.000 -0.000 -0.000 3/24696 140.0 1.523 1.523 0.985 0.000 -0.000 -0.000 3/24696 150.0 1.393 1.393 0.902 0.000 -0.000 -0.000 3/24696 160.0 1.284 1.284 0.833 0.000 -0.000 -0.000 3/24696 170.0 1.191 1.191 0.773 0.000 -0.000 -0.000 3/24696 180.0 1.111 1.111 0.722 0.000 -0.000 -0.000 3/24696 190.0 1.042 1.042 0.678 0.000 -0.000 -0.000 3/24696 200.0 0.981 0.981 0.639 0.000 -0.000 -0.000 3/24696 210.0 0.927 0.927 0.604 0.000 -0.000 -0.000 3/24696 220.0 0.878 0.878 0.573 0.000 -0.000 -0.000 3/24696 230.0 0.835 0.835 0.545 0.000 -0.000 -0.000 3/24696 240.0 0.796 0.796 0.520 0.000 -0.000 -0.000 3/24696 250.0 0.761 0.761 0.497 0.000 -0.000 -0.000 3/24696 260.0 0.729 0.729 0.476 0.000 -0.000 -0.000 3/24696 270.0 0.699 0.699 0.457 0.000 -0.000 -0.000 3/24696 280.0 0.672 0.672 0.440 0.000 -0.000 -0.000 3/24696 290.0 0.647 0.647 0.423 0.000 -0.000 -0.000 3/24696 300.0 0.623 0.623 0.408 0.000 -0.000 -0.000 3/24696 310.0 0.602 0.602 0.394 0.000 -0.000 -0.000 3/24696 320.0 0.582 0.582 0.381 0.000 -0.000 -0.000 3/24696 330.0 0.563 0.563 0.369 0.000 -0.000 -0.000 3/24696 340.0 0.545 0.545 0.358 0.000 -0.000 -0.000 3/24696 350.0 0.529 0.529 0.347 0.000 -0.000 -0.000 3/24696 360.0 0.514 0.514 0.337 0.000 -0.000 -0.000 3/24696 370.0 0.499 0.499 0.328 0.000 -0.000 -0.000 3/24696 380.0 0.485 0.485 0.319 0.000 -0.000 -0.000 3/24696 390.0 0.472 0.472 0.310 0.000 -0.000 -0.000 3/24696 400.0 0.460 0.460 0.302 0.000 -0.000 -0.000 3/24696 410.0 0.448 0.448 0.294 0.000 -0.000 -0.000 3/24696 420.0 0.437 0.437 0.287 0.000 -0.000 -0.000 3/24696 430.0 0.427 0.427 0.280 0.000 -0.000 -0.000 3/24696 440.0 0.417 0.417 0.274 0.000 -0.000 -0.000 3/24696 450.0 0.407 0.407 0.267 0.000 -0.000 -0.000 3/24696 460.0 0.398 0.398 0.262 0.000 -0.000 -0.000 3/24696 470.0 0.389 0.389 0.256 0.000 -0.000 -0.000 3/24696 480.0 0.381 0.381 0.250 0.000 -0.000 -0.000 3/24696 490.0 0.373 0.373 0.245 0.000 -0.000 -0.000 3/24696 500.0 0.365 0.365 0.240 0.000 -0.000 -0.000 3/24696 510.0 0.358 0.358 0.235 0.000 -0.000 -0.000 3/24696 520.0 0.351 0.351 0.231 0.000 -0.000 -0.000 3/24696 530.0 0.344 0.344 0.226 0.000 -0.000 -0.000 3/24696 540.0 0.337 0.337 0.222 0.000 -0.000 -0.000 3/24696 550.0 0.331 0.331 0.218 0.000 -0.000 -0.000 3/24696 560.0 0.325 0.325 0.214 0.000 -0.000 -0.000 3/24696 570.0 0.319 0.319 0.210 0.000 -0.000 -0.000 3/24696 580.0 0.314 0.314 0.206 0.000 -0.000 -0.000 3/24696 590.0 0.308 0.308 0.203 0.000 -0.000 -0.000 3/24696 600.0 0.303 0.303 0.199 0.000 -0.000 -0.000 3/24696 610.0 0.298 0.298 0.196 0.000 -0.000 -0.000 3/24696 620.0 0.293 0.293 0.193 0.000 -0.000 -0.000 3/24696 630.0 0.288 0.288 0.190 0.000 -0.000 -0.000 3/24696 640.0 0.284 0.284 0.187 0.000 -0.000 -0.000 3/24696 650.0 0.279 0.279 0.184 0.000 -0.000 -0.000 3/24696 660.0 0.275 0.275 0.181 0.000 -0.000 -0.000 3/24696 670.0 0.271 0.271 0.178 0.000 -0.000 -0.000 3/24696 680.0 0.267 0.267 0.176 0.000 -0.000 -0.000 3/24696 690.0 0.263 0.263 0.173 0.000 -0.000 -0.000 3/24696 700.0 0.259 0.259 0.171 0.000 -0.000 -0.000 3/24696 710.0 0.255 0.255 0.168 0.000 -0.000 -0.000 3/24696 720.0 0.252 0.252 0.166 0.000 -0.000 -0.000 3/24696 730.0 0.248 0.248 0.164 0.000 -0.000 -0.000 3/24696 740.0 0.245 0.245 0.161 0.000 -0.000 -0.000 3/24696 750.0 0.242 0.242 0.159 0.000 -0.000 -0.000 3/24696 760.0 0.238 0.238 0.157 0.000 -0.000 -0.000 3/24696 770.0 0.235 0.235 0.155 0.000 -0.000 -0.000 3/24696 780.0 0.232 0.232 0.153 0.000 -0.000 -0.000 3/24696 790.0 0.229 0.229 0.151 0.000 -0.000 -0.000 3/24696 800.0 0.226 0.226 0.149 0.000 -0.000 -0.000 3/24696 810.0 0.224 0.224 0.147 0.000 -0.000 -0.000 3/24696 820.0 0.221 0.221 0.145 0.000 -0.000 -0.000 3/24696 830.0 0.218 0.218 0.144 0.000 -0.000 -0.000 3/24696 840.0 0.216 0.216 0.142 0.000 -0.000 -0.000 3/24696 850.0 0.213 0.213 0.140 0.000 -0.000 -0.000 3/24696 860.0 0.210 0.210 0.139 0.000 -0.000 -0.000 3/24696 870.0 0.208 0.208 0.137 0.000 -0.000 -0.000 3/24696 880.0 0.206 0.206 0.136 0.000 -0.000 -0.000 3/24696 890.0 0.203 0.203 0.134 0.000 -0.000 -0.000 3/24696 900.0 0.201 0.201 0.132 0.000 -0.000 -0.000 3/24696 910.0 0.199 0.199 0.131 0.000 -0.000 -0.000 3/24696 920.0 0.197 0.197 0.130 0.000 -0.000 -0.000 3/24696 930.0 0.195 0.195 0.128 0.000 -0.000 -0.000 3/24696 940.0 0.192 0.192 0.127 0.000 -0.000 -0.000 3/24696 950.0 0.190 0.190 0.125 0.000 -0.000 -0.000 3/24696 960.0 0.188 0.188 0.124 0.000 -0.000 -0.000 3/24696 970.0 0.186 0.186 0.123 0.000 -0.000 -0.000 3/24696 980.0 0.185 0.185 0.122 0.000 -0.000 -0.000 3/24696 990.0 0.183 0.183 0.120 0.000 -0.000 -0.000 3/24696 1000.0 0.181 0.181 0.119 0.000 -0.000 -0.000 3/24696 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:48:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|