----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:17:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.156237911229022 0.000000000000000 0.000000000000000 b 0.000000000000000 10.700068460000001 0.000000000000000 c -4.928507659738446 0.000000000000000 13.166146584019561 Atomic positions (fractional): *1 Ba 0.98628147726662 0.18215946684017 0.36848541867946 137.327 *2 Ba 0.89697492701744 0.57958079448399 0.37900750305175 137.327 *3 Ba 0.80114205474566 0.89529878669733 0.16222595156509 137.327 4 Ba 0.98628147726662 0.31784053315983 0.86848541867946 137.327 *5 Ba 0.66657886422742 0.53219245662533 0.06791930819726 137.327 6 Ba 0.89697492701744 0.92041920551601 0.87900750305175 137.327 7 Ba 0.80114205474566 0.60470121330267 0.66222595156509 137.327 *8 Ba 0.56067539474363 0.08743863903142 0.26737370165690 137.327 9 Ba 0.66657886422742 0.96780754337467 0.56791930819726 137.327 *10 Ba 0.43137899269501 0.84918932645043 0.01907012361215 137.327 11 Ba 0.56862100730499 0.34918932645043 0.48092987638785 137.327 12 Ba 0.43932460525637 0.58743863903142 0.23262629834310 137.327 13 Ba 0.56067539474363 0.41256136096858 0.76737370165690 137.327 14 Ba 0.43137899269501 0.65081067354957 0.51907012361215 137.327 15 Ba 0.56862100730499 0.15081067354957 0.98092987638785 137.327 16 Ba 0.33342113577258 0.03219245662533 0.43208069180274 137.327 17 Ba 0.43932460525637 0.91256136096858 0.73262629834310 137.327 18 Ba 0.19885794525434 0.39529878669733 0.33777404843491 137.327 19 Ba 0.10302507298256 0.07958079448399 0.12099249694825 137.327 20 Ba 0.33342113577258 0.46780754337467 0.93208069180274 137.327 21 Ba 0.01371852273338 0.68215946684017 0.13151458132054 137.327 22 Ba 0.19885794525434 0.10470121330267 0.83777404843491 137.327 23 Ba 0.10302507298256 0.42041920551601 0.62099249694825 137.327 24 Ba 0.01371852273338 0.81784053315983 0.63151458132054 137.327 *25 Br 0.85366078291867 0.22142546052126 0.12017097795509 79.904 *26 Br 0.82813419210867 0.95431743715884 0.40576743001791 79.904 27 Br 0.85366078291867 0.27857453947874 0.62017097795509 79.904 *28 Br 0.66673776951242 0.37611990640562 0.28087625415618 79.904 29 Br 0.82813419210867 0.54568256284116 0.90576743001791 79.904 *30 Br 0.64811086211397 0.69924145830779 0.42555980411998 79.904 31 Br 0.66673776951242 0.12388009359438 0.78087625415618 79.904 32 Br 0.35188913788603 0.19924145830779 0.07444019588002 79.904 33 Br 0.64811086211397 0.80075854169221 0.92555980411998 79.904 34 Br 0.33326223048758 0.87611990640562 0.21912374584382 79.904 35 Br 0.35188913788603 0.30075854169221 0.57444019588002 79.904 36 Br 0.17186580789133 0.45431743715884 0.09423256998209 79.904 37 Br 0.33326223048758 0.62388009359438 0.71912374584382 79.904 38 Br 0.14633921708133 0.72142546052126 0.37982902204491 79.904 39 Br 0.17186580789133 0.04568256284116 0.59423256998209 79.904 40 Br 0.14633921708133 0.77857453947874 0.87982902204491 79.904 *41 O 0.96347003471123 0.89612022327555 0.07777740131719 15.999 *42 O 0.84547785083411 0.66271376492228 0.19000726287428 15.999 43 O 0.96347003471123 0.60387977672445 0.57777740131719 15.999 44 O 0.84547785083411 0.83728623507772 0.69000726287428 15.999 *45 O 0.59860268476140 0.98298197769714 0.12383194171493 15.999 *46 O 0.47456535101317 0.61691478419055 0.06782916626113 15.999 47 O 0.52543464898683 0.11691478419055 0.43217083373887 15.999 48 O 0.59860268476140 0.51701802230286 0.62383194171493 15.999 49 O 0.40139731523860 0.48298197769714 0.37616805828507 15.999 50 O 0.47456535101317 0.88308521580945 0.56782916626113 15.999 51 O 0.52543464898683 0.38308521580945 0.93217083373887 15.999 52 O 0.40139731523860 0.01701802230286 0.87616805828507 15.999 53 O 0.15452214916589 0.16271376492228 0.30999273712572 15.999 54 O 0.03652996528877 0.39612022327555 0.42222259868281 15.999 55 O 0.15452214916589 0.33728623507772 0.80999273712572 15.999 56 O 0.03652996528877 0.10387977672445 0.92222259868281 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.156237911229022 0.000000000000000 0.000000000000000 b 0.000000000000000 10.700068460000001 0.000000000000000 c -4.928507659738446 0.000000000000000 13.166146584019561 Atomic positions (fractional): *1 Ba 0.98628147726662 0.18215946684017 0.36848541867946 137.327 > 1 *2 Ba 0.89697492701744 0.57958079448399 0.37900750305175 137.327 > 2 *3 Ba 0.80114205474566 0.89529878669733 0.16222595156509 137.327 > 3 4 Ba 0.98628147726662 0.31784053315983 0.86848541867946 137.327 > 4 *5 Ba 0.66657886422742 0.53219245662533 0.06791930819726 137.327 > 5 6 Ba 0.89697492701744 0.92041920551601 0.87900750305175 137.327 > 6 7 Ba 0.80114205474566 0.60470121330267 0.66222595156509 137.327 > 7 *8 Ba 0.56067539474363 0.08743863903142 0.26737370165690 137.327 > 8 9 Ba 0.66657886422742 0.96780754337467 0.56791930819726 137.327 > 9 *10 Ba 0.43137899269501 0.84918932645043 0.01907012361215 137.327 > 10 11 Ba 0.56862100730499 0.34918932645043 0.48092987638785 137.327 > 11 12 Ba 0.43932460525637 0.58743863903142 0.23262629834310 137.327 > 12 13 Ba 0.56067539474363 0.41256136096858 0.76737370165690 137.327 > 13 14 Ba 0.43137899269501 0.65081067354957 0.51907012361215 137.327 > 14 15 Ba 0.56862100730499 0.15081067354957 0.98092987638785 137.327 > 15 16 Ba 0.33342113577258 0.03219245662533 0.43208069180274 137.327 > 16 17 Ba 0.43932460525637 0.91256136096858 0.73262629834310 137.327 > 17 18 Ba 0.19885794525434 0.39529878669733 0.33777404843491 137.327 > 18 19 Ba 0.10302507298256 0.07958079448399 0.12099249694825 137.327 > 19 20 Ba 0.33342113577258 0.46780754337467 0.93208069180274 137.327 > 20 21 Ba 0.01371852273338 0.68215946684017 0.13151458132054 137.327 > 21 22 Ba 0.19885794525434 0.10470121330267 0.83777404843491 137.327 > 22 23 Ba 0.10302507298256 0.42041920551601 0.62099249694825 137.327 > 23 24 Ba 0.01371852273338 0.81784053315983 0.63151458132054 137.327 > 24 *25 Br 0.85366078291867 0.22142546052126 0.12017097795509 79.904 > 25 *26 Br 0.82813419210867 0.95431743715884 0.40576743001791 79.904 > 26 27 Br 0.85366078291867 0.27857453947874 0.62017097795509 79.904 > 27 *28 Br 0.66673776951242 0.37611990640562 0.28087625415618 79.904 > 28 29 Br 0.82813419210867 0.54568256284116 0.90576743001791 79.904 > 29 *30 Br 0.64811086211397 0.69924145830779 0.42555980411998 79.904 > 30 31 Br 0.66673776951242 0.12388009359438 0.78087625415618 79.904 > 31 32 Br 0.35188913788603 0.19924145830779 0.07444019588002 79.904 > 32 33 Br 0.64811086211397 0.80075854169221 0.92555980411998 79.904 > 33 34 Br 0.33326223048758 0.87611990640562 0.21912374584382 79.904 > 34 35 Br 0.35188913788603 0.30075854169221 0.57444019588002 79.904 > 35 36 Br 0.17186580789133 0.45431743715884 0.09423256998209 79.904 > 36 37 Br 0.33326223048758 0.62388009359438 0.71912374584382 79.904 > 37 38 Br 0.14633921708133 0.72142546052126 0.37982902204491 79.904 > 38 39 Br 0.17186580789133 0.04568256284116 0.59423256998209 79.904 > 39 40 Br 0.14633921708133 0.77857453947874 0.87982902204491 79.904 > 40 *41 O 0.96347003471123 0.89612022327555 0.07777740131719 15.999 > 41 *42 O 0.84547785083411 0.66271376492228 0.19000726287428 15.999 > 42 43 O 0.96347003471123 0.60387977672445 0.57777740131719 15.999 > 43 44 O 0.84547785083411 0.83728623507772 0.69000726287428 15.999 > 44 *45 O 0.59860268476140 0.98298197769714 0.12383194171493 15.999 > 45 *46 O 0.47456535101317 0.61691478419055 0.06782916626113 15.999 > 46 47 O 0.52543464898683 0.11691478419055 0.43217083373887 15.999 > 47 48 O 0.59860268476140 0.51701802230286 0.62383194171493 15.999 > 48 49 O 0.40139731523860 0.48298197769714 0.37616805828507 15.999 > 49 50 O 0.47456535101317 0.88308521580945 0.56782916626113 15.999 > 50 51 O 0.52543464898683 0.38308521580945 0.93217083373887 15.999 > 51 52 O 0.40139731523860 0.01701802230286 0.87616805828507 15.999 > 52 53 O 0.15452214916589 0.16271376492228 0.30999273712572 15.999 > 53 54 O 0.03652996528877 0.39612022327555 0.42222259868281 15.999 > 54 55 O 0.15452214916589 0.33728623507772 0.80999273712572 15.999 > 55 56 O 0.03652996528877 0.10387977672445 0.92222259868281 15.999 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.156237911229022 0.000000000000000 0.000000000000000 b 0.000000000000000 21.400136920000001 0.000000000000000 c -4.928507659738446 0.000000000000000 13.166146584019561 Atomic positions (fractional): *1 Ba 0.98628147726662 0.09107973342008 0.36848541867946 137.327 > 1 2 Ba 0.98628147726662 0.59107973342008 0.36848541867946 137.327 > 1 *3 Ba 0.89697492701744 0.28979039724199 0.37900750305175 137.327 > 2 4 Ba 0.89697492701744 0.78979039724199 0.37900750305175 137.327 > 2 *5 Ba 0.80114205474566 0.44764939334866 0.16222595156509 137.327 > 3 6 Ba 0.80114205474566 0.94764939334866 0.16222595156509 137.327 > 3 7 Ba 0.98628147726662 0.15892026657992 0.86848541867946 137.327 > 4 8 Ba 0.98628147726662 0.65892026657992 0.86848541867946 137.327 > 4 *9 Ba 0.66657886422742 0.26609622831267 0.06791930819726 137.327 > 5 10 Ba 0.66657886422742 0.76609622831267 0.06791930819726 137.327 > 5 11 Ba 0.89697492701744 0.46020960275801 0.87900750305175 137.327 > 6 12 Ba 0.89697492701744 0.96020960275801 0.87900750305175 137.327 > 6 13 Ba 0.80114205474566 0.30235060665134 0.66222595156509 137.327 > 7 14 Ba 0.80114205474566 0.80235060665134 0.66222595156509 137.327 > 7 *15 Ba 0.56067539474363 0.04371931951571 0.26737370165690 137.327 > 8 16 Ba 0.56067539474363 0.54371931951571 0.26737370165690 137.327 > 8 17 Ba 0.66657886422742 0.48390377168733 0.56791930819726 137.327 > 9 18 Ba 0.66657886422742 0.98390377168733 0.56791930819726 137.327 > 9 *19 Ba 0.43137899269501 0.42459466322521 0.01907012361215 137.327 > 10 20 Ba 0.43137899269501 0.92459466322521 0.01907012361215 137.327 > 10 21 Ba 0.56862100730499 0.17459466322521 0.48092987638785 137.327 > 11 22 Ba 0.56862100730499 0.67459466322521 0.48092987638785 137.327 > 11 23 Ba 0.43932460525637 0.29371931951571 0.23262629834310 137.327 > 12 24 Ba 0.43932460525637 0.79371931951571 0.23262629834310 137.327 > 12 25 Ba 0.56067539474363 0.20628068048429 0.76737370165690 137.327 > 13 26 Ba 0.56067539474363 0.70628068048429 0.76737370165690 137.327 > 13 27 Ba 0.43137899269501 0.32540533677479 0.51907012361215 137.327 > 14 28 Ba 0.43137899269501 0.82540533677479 0.51907012361215 137.327 > 14 29 Ba 0.56862100730499 0.07540533677479 0.98092987638785 137.327 > 15 30 Ba 0.56862100730499 0.57540533677479 0.98092987638785 137.327 > 15 31 Ba 0.33342113577258 0.01609622831267 0.43208069180274 137.327 > 16 32 Ba 0.33342113577258 0.51609622831267 0.43208069180274 137.327 > 16 33 Ba 0.43932460525637 0.45628068048429 0.73262629834310 137.327 > 17 34 Ba 0.43932460525637 0.95628068048429 0.73262629834310 137.327 > 17 35 Ba 0.19885794525434 0.19764939334866 0.33777404843491 137.327 > 18 36 Ba 0.19885794525434 0.69764939334866 0.33777404843491 137.327 > 18 37 Ba 0.10302507298256 0.03979039724199 0.12099249694825 137.327 > 19 38 Ba 0.10302507298256 0.53979039724199 0.12099249694825 137.327 > 19 39 Ba 0.33342113577258 0.23390377168733 0.93208069180274 137.327 > 20 40 Ba 0.33342113577258 0.73390377168733 0.93208069180274 137.327 > 20 41 Ba 0.01371852273338 0.34107973342008 0.13151458132054 137.327 > 21 42 Ba 0.01371852273338 0.84107973342008 0.13151458132054 137.327 > 21 43 Ba 0.19885794525434 0.05235060665134 0.83777404843491 137.327 > 22 44 Ba 0.19885794525434 0.55235060665134 0.83777404843491 137.327 > 22 45 Ba 0.10302507298256 0.21020960275801 0.62099249694825 137.327 > 23 46 Ba 0.10302507298256 0.71020960275801 0.62099249694825 137.327 > 23 47 Ba 0.01371852273338 0.40892026657992 0.63151458132054 137.327 > 24 48 Ba 0.01371852273338 0.90892026657992 0.63151458132054 137.327 > 24 *49 Br 0.85366078291867 0.11071273026063 0.12017097795509 79.904 > 25 50 Br 0.85366078291867 0.61071273026063 0.12017097795509 79.904 > 25 *51 Br 0.82813419210867 0.47715871857942 0.40576743001791 79.904 > 26 52 Br 0.82813419210867 0.97715871857942 0.40576743001791 79.904 > 26 53 Br 0.85366078291867 0.13928726973937 0.62017097795509 79.904 > 27 54 Br 0.85366078291867 0.63928726973937 0.62017097795509 79.904 > 27 *55 Br 0.66673776951242 0.18805995320281 0.28087625415618 79.904 > 28 56 Br 0.66673776951242 0.68805995320281 0.28087625415618 79.904 > 28 57 Br 0.82813419210867 0.27284128142058 0.90576743001791 79.904 > 29 58 Br 0.82813419210867 0.77284128142058 0.90576743001791 79.904 > 29 *59 Br 0.64811086211397 0.34962072915389 0.42555980411998 79.904 > 30 60 Br 0.64811086211397 0.84962072915389 0.42555980411998 79.904 > 30 61 Br 0.66673776951242 0.06194004679719 0.78087625415618 79.904 > 31 62 Br 0.66673776951242 0.56194004679719 0.78087625415618 79.904 > 31 63 Br 0.35188913788603 0.09962072915389 0.07444019588002 79.904 > 32 64 Br 0.35188913788603 0.59962072915389 0.07444019588002 79.904 > 32 65 Br 0.64811086211397 0.40037927084611 0.92555980411998 79.904 > 33 66 Br 0.64811086211397 0.90037927084611 0.92555980411998 79.904 > 33 67 Br 0.33326223048758 0.43805995320281 0.21912374584382 79.904 > 34 68 Br 0.33326223048758 0.93805995320281 0.21912374584382 79.904 > 34 69 Br 0.35188913788603 0.15037927084611 0.57444019588002 79.904 > 35 70 Br 0.35188913788603 0.65037927084611 0.57444019588002 79.904 > 35 71 Br 0.17186580789133 0.22715871857942 0.09423256998209 79.904 > 36 72 Br 0.17186580789133 0.72715871857942 0.09423256998209 79.904 > 36 73 Br 0.33326223048758 0.31194004679719 0.71912374584382 79.904 > 37 74 Br 0.33326223048758 0.81194004679719 0.71912374584382 79.904 > 37 75 Br 0.14633921708133 0.36071273026063 0.37982902204491 79.904 > 38 76 Br 0.14633921708133 0.86071273026063 0.37982902204491 79.904 > 38 77 Br 0.17186580789133 0.02284128142058 0.59423256998209 79.904 > 39 78 Br 0.17186580789133 0.52284128142058 0.59423256998209 79.904 > 39 79 Br 0.14633921708133 0.38928726973937 0.87982902204491 79.904 > 40 80 Br 0.14633921708133 0.88928726973937 0.87982902204491 79.904 > 40 *81 O 0.96347003471123 0.44806011163777 0.07777740131719 15.999 > 41 82 O 0.96347003471123 0.94806011163777 0.07777740131719 15.999 > 41 *83 O 0.84547785083411 0.33135688246114 0.19000726287428 15.999 > 42 84 O 0.84547785083411 0.83135688246114 0.19000726287428 15.999 > 42 85 O 0.96347003471123 0.30193988836223 0.57777740131719 15.999 > 43 86 O 0.96347003471123 0.80193988836223 0.57777740131719 15.999 > 43 87 O 0.84547785083411 0.41864311753886 0.69000726287428 15.999 > 44 88 O 0.84547785083411 0.91864311753886 0.69000726287428 15.999 > 44 *89 O 0.59860268476140 0.49149098884857 0.12383194171493 15.999 > 45 90 O 0.59860268476140 0.99149098884857 0.12383194171493 15.999 > 45 *91 O 0.47456535101317 0.30845739209527 0.06782916626113 15.999 > 46 92 O 0.47456535101317 0.80845739209527 0.06782916626113 15.999 > 46 93 O 0.52543464898683 0.05845739209527 0.43217083373887 15.999 > 47 94 O 0.52543464898683 0.55845739209527 0.43217083373887 15.999 > 47 95 O 0.59860268476140 0.25850901115143 0.62383194171493 15.999 > 48 96 O 0.59860268476140 0.75850901115143 0.62383194171493 15.999 > 48 97 O 0.40139731523860 0.24149098884857 0.37616805828507 15.999 > 49 98 O 0.40139731523860 0.74149098884857 0.37616805828507 15.999 > 49 99 O 0.47456535101317 0.44154260790473 0.56782916626113 15.999 > 50 100 O 0.47456535101317 0.94154260790473 0.56782916626113 15.999 > 50 101 O 0.52543464898683 0.19154260790473 0.93217083373887 15.999 > 51 102 O 0.52543464898683 0.69154260790473 0.93217083373887 15.999 > 51 103 O 0.40139731523860 0.00850901115143 0.87616805828507 15.999 > 52 104 O 0.40139731523860 0.50850901115143 0.87616805828507 15.999 > 52 105 O 0.15452214916589 0.08135688246114 0.30999273712572 15.999 > 53 106 O 0.15452214916589 0.58135688246114 0.30999273712572 15.999 > 53 107 O 0.03652996528877 0.19806011163777 0.42222259868281 15.999 > 54 108 O 0.03652996528877 0.69806011163777 0.42222259868281 15.999 > 54 109 O 0.15452214916589 0.16864311753886 0.80999273712572 15.999 > 55 110 O 0.15452214916589 0.66864311753886 0.80999273712572 15.999 > 55 111 O 0.03652996528877 0.05193988836223 0.92222259868281 15.999 > 56 112 O 0.03652996528877 0.55193988836223 0.92222259868281 15.999 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5830127 0.0000000 -0.0183544 0.0000000 3.5602886 0.0000000 -0.0183539 0.0000000 3.5015062 -------------------------- Born effective charges -------------------------- 1 Ba 2.6121651 0.1711662 -0.1167130 0.1806117 2.5771062 0.1838484 -0.0548090 0.2147439 2.1455862 2 Ba 2.4263738 -0.2783355 0.0556151 -0.2971031 2.3221528 -0.3294918 0.0438716 -0.2949635 2.9570709 3 Ba 2.8281679 -0.6000350 -0.0475268 -0.5712090 2.5737240 -0.0417487 -0.0527792 0.0036370 2.0672135 4 Ba 2.6121651 -0.1711662 -0.1167130 -0.1806117 2.5771062 -0.1838484 -0.0548090 -0.2147439 2.1455862 5 Ba 2.8639589 0.2438220 0.3383740 0.2442731 2.4273608 0.2569332 0.2102264 0.2499540 2.3644771 6 Ba 2.4263738 0.2783355 0.0556151 0.2971031 2.3221528 0.3294918 0.0438716 0.2949635 2.9570709 7 Ba 2.8281679 0.6000350 -0.0475268 0.5712090 2.5737240 0.0417487 -0.0527792 -0.0036370 2.0672135 8 Ba 2.3798149 -0.1867660 -0.4948947 -0.1885766 2.2165540 0.4028817 -0.4904275 0.3366094 3.3296860 9 Ba 2.8639589 -0.2438220 0.3383740 -0.2442731 2.4273608 -0.2569332 0.2102264 -0.2499540 2.3644771 10 Ba 2.2493161 0.3253895 0.0548446 0.3100220 3.0187142 -0.2050104 0.1079797 -0.2151331 2.3113990 11 Ba 2.2493161 -0.3253895 0.0548446 -0.3100220 3.0187142 0.2050104 0.1079797 0.2151331 2.3113990 12 Ba 2.3798149 0.1867660 -0.4948947 0.1885766 2.2165540 -0.4028817 -0.4904275 -0.3366094 3.3296860 13 Ba 2.3798149 0.1867660 -0.4948947 0.1885766 2.2165540 -0.4028817 -0.4904275 -0.3366094 3.3296860 14 Ba 2.2493161 -0.3253895 0.0548446 -0.3100220 3.0187142 0.2050104 0.1079797 0.2151331 2.3113990 15 Ba 2.2493161 0.3253895 0.0548446 0.3100220 3.0187142 -0.2050104 0.1079797 -0.2151331 2.3113990 16 Ba 2.8639589 -0.2438220 0.3383740 -0.2442731 2.4273608 -0.2569332 0.2102264 -0.2499540 2.3644771 17 Ba 2.3798149 -0.1867660 -0.4948947 -0.1885766 2.2165540 0.4028817 -0.4904275 0.3366094 3.3296860 18 Ba 2.8281679 0.6000350 -0.0475268 0.5712090 2.5737240 0.0417487 -0.0527792 -0.0036370 2.0672135 19 Ba 2.4263738 0.2783355 0.0556151 0.2971031 2.3221528 0.3294918 0.0438716 0.2949635 2.9570709 20 Ba 2.8639589 0.2438220 0.3383740 0.2442731 2.4273608 0.2569332 0.2102264 0.2499540 2.3644771 21 Ba 2.6121651 -0.1711662 -0.1167130 -0.1806117 2.5771062 -0.1838484 -0.0548090 -0.2147439 2.1455862 22 Ba 2.8281679 -0.6000350 -0.0475268 -0.5712090 2.5737240 -0.0417487 -0.0527792 0.0036370 2.0672135 23 Ba 2.4263738 -0.2783355 0.0556151 -0.2971031 2.3221528 -0.3294918 0.0438716 -0.2949635 2.9570709 24 Ba 2.6121651 0.1711662 -0.1167130 0.1806117 2.5771062 0.1838484 -0.0548090 0.2147439 2.1455862 25 Br -1.3800203 0.0994051 -0.1748523 0.0288148 -1.2001584 -0.0012180 -0.1663319 0.0530196 -1.3160298 26 Br -1.2805029 -0.0234442 0.1009571 -0.0472314 -1.1387003 0.2239146 -0.0223445 0.1910018 -1.3591468 27 Br -1.3800203 -0.0994051 -0.1748523 -0.0288148 -1.2001584 0.0012180 -0.1663319 -0.0530196 -1.3160298 28 Br -1.2136714 -0.1206242 0.0708464 -0.0716785 -1.3799667 0.0342565 0.0686915 0.0099802 -1.1281112 29 Br -1.2805029 0.0234442 0.1009571 0.0472314 -1.1387003 -0.2239146 -0.0223445 -0.1910018 -1.3591468 30 Br -1.2301949 0.0273557 -0.0481196 0.0610863 -1.1607349 -0.1651668 -0.0653887 -0.1539611 -1.3795906 31 Br -1.2136714 0.1206242 0.0708464 0.0716785 -1.3799667 -0.0342565 0.0686915 -0.0099802 -1.1281112 32 Br -1.2301949 -0.0273557 -0.0481196 -0.0610863 -1.1607349 0.1651668 -0.0653887 0.1539611 -1.3795906 33 Br -1.2301949 -0.0273557 -0.0481196 -0.0610863 -1.1607349 0.1651668 -0.0653887 0.1539611 -1.3795906 34 Br -1.2136714 0.1206242 0.0708464 0.0716785 -1.3799667 -0.0342565 0.0686915 -0.0099802 -1.1281112 35 Br -1.2301949 0.0273557 -0.0481196 0.0610863 -1.1607349 -0.1651668 -0.0653887 -0.1539611 -1.3795906 36 Br -1.2805029 0.0234442 0.1009571 0.0472314 -1.1387003 -0.2239146 -0.0223445 -0.1910018 -1.3591468 37 Br -1.2136714 -0.1206242 0.0708464 -0.0716785 -1.3799667 0.0342565 0.0686915 0.0099802 -1.1281112 38 Br -1.3800203 -0.0994051 -0.1748523 -0.0288148 -1.2001584 0.0012180 -0.1663319 -0.0530196 -1.3160298 39 Br -1.2805029 -0.0234442 0.1009571 -0.0472314 -1.1387003 0.2239146 -0.0223445 0.1910018 -1.3591468 40 Br -1.3800203 0.0994051 -0.1748523 0.0288148 -1.2001584 -0.0012180 -0.1663319 0.0530196 -1.3160298 41 O -2.3087463 -0.3513517 0.1822351 -0.2824240 -2.9439487 0.1444586 0.0469580 0.2271164 -2.2212585 42 O -2.5988711 -0.1764263 -0.1194931 -0.2878834 -2.3662714 0.2606813 -0.0068202 0.2516047 -2.5603603 43 O -2.3087463 0.3513517 0.1822351 0.2824240 -2.9439487 -0.1444586 0.0469580 -0.2271164 -2.2212585 44 O -2.5988711 0.1764263 -0.1194931 0.2878834 -2.3662714 -0.2606813 -0.0068202 -0.2516047 -2.5603603 45 O -2.7998290 0.2968346 -0.0423207 0.2961094 -2.2880024 -0.2107166 0.0473826 -0.3785541 -2.6757128 46 O -2.5479608 0.0114264 0.2410478 0.0342485 -2.6578292 0.1254186 0.3337912 0.0867910 -2.5352226 47 O -2.5479608 -0.0114264 0.2410478 -0.0342485 -2.6578292 -0.1254186 0.3337912 -0.0867910 -2.5352226 48 O -2.7998290 -0.2968346 -0.0423207 -0.2961094 -2.2880024 0.2107166 0.0473826 0.3785541 -2.6757128 49 O -2.7998290 -0.2968346 -0.0423207 -0.2961094 -2.2880024 0.2107166 0.0473826 0.3785541 -2.6757128 50 O -2.5479608 -0.0114264 0.2410478 -0.0342485 -2.6578292 -0.1254186 0.3337912 -0.0867910 -2.5352226 51 O -2.5479608 0.0114264 0.2410478 0.0342485 -2.6578292 0.1254186 0.3337912 0.0867910 -2.5352226 52 O -2.7998290 0.2968346 -0.0423207 0.2961094 -2.2880024 -0.2107166 0.0473826 -0.3785541 -2.6757128 53 O -2.5988711 0.1764263 -0.1194931 0.2878834 -2.3662714 -0.2606813 -0.0068202 -0.2516047 -2.5603603 54 O -2.3087463 0.3513517 0.1822351 0.2824240 -2.9439487 -0.1444586 0.0469580 -0.2271164 -2.2212585 55 O -2.5988711 -0.1764263 -0.1194931 -0.2878834 -2.3662714 0.2606813 -0.0068202 0.2516047 -2.5603603 56 O -2.3087463 -0.3513517 0.1822351 -0.2824240 -2.9439487 0.1444586 0.0469580 0.2271164 -2.2212585 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 234 eigenvectors found. (2) Block: 500 / 568 (2) 222 eigenvectors found. (2) Block: 568 / 568 (2) 45 eigenvectors found. (2) Complementary block size: 67 (2) Compute compressed projector. (2) Use standard solver. (2) 39 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 50 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 234 eigenvectors found. (2) Block: 500 / 568 (2) 222 eigenvectors found. (2) Block: 568 / 568 (2) 45 eigenvectors found. (2) Complementary block size: 67 (2) Compute compressed projector. (2) Use standard solver. (2) 39 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 50 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 50), data: (1568, 78) @ (78, 50) |-- (568, 540), data: False |-- (568, 39), data: (568, 67) @ (67, 39) |-- (68, 45), data: True |-- (250, 222), data: True |-- (250, 234), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 50), data: (1568, 78) @ (78, 50) |-- (568, 540), data: False |-- (568, 39), data: (568, 67) @ (67, 39) |-- (68, 45), data: True |-- (250, 222), data: True |-- (250, 234), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 1.902 Solver_block: 200 / 1680 - Time: 1.649 Solver_block: 300 / 1680 - Time: 1.651 Solver_block: 400 / 1680 - Time: 1.656 Solver_block: 500 / 1680 - Time: 1.650 Solver_block: 600 / 1680 - Time: 1.638 Solver_block: 700 / 1680 - Time: 1.648 Solver_block: 800 / 1680 - Time: 1.652 Solver_block: 900 / 1680 - Time: 1.647 Solver_block: 1000 / 1680 - Time: 1.647 Solver_block: 1100 / 1680 - Time: 1.648 Solver_block: 1200 / 1680 - Time: 1.650 Solver_block: 1300 / 1680 - Time: 1.647 Solver_block: 1400 / 1680 - Time: 1.648 Solver_block: 1500 / 1680 - Time: 1.646 Solver_block: 1600 / 1680 - Time: 1.643 Solver_block: 1680 / 1680 - Time: 1.358 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 28.791 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 234 eigenvectors found. (2) Block: 500 / 568 (2) 222 eigenvectors found. (2) Block: 568 / 568 (2) 45 eigenvectors found. (2) Complementary block size: 67 (2) Compute compressed projector. (2) Use standard solver. (2) 39 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 50 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 234 eigenvectors found. (2) Block: 500 / 568 (2) 222 eigenvectors found. (2) Block: 568 / 568 (2) 45 eigenvectors found. (2) Complementary block size: 67 (2) Compute compressed projector. (2) Use standard solver. (2) 39 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 50 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 50), data: (1568, 78) @ (78, 50) |-- (568, 540), data: False |-- (568, 39), data: (568, 67) @ (67, 39) |-- (68, 45), data: True |-- (250, 222), data: True |-- (250, 234), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 50), data: (1568, 78) @ (78, 50) |-- (568, 540), data: False |-- (568, 39), data: (568, 67) @ (67, 39) |-- (68, 45), data: True |-- (250, 222), data: True |-- (250, 234), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:19:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:19:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.156237911229022 0.000000000000000 0.000000000000000 b 0.000000000000000 10.700068460000001 0.000000000000000 c -4.928507659738446 0.000000000000000 13.166146584019561 Atomic positions (fractional): 1 Ba 0.98628147726662 0.18215946684017 0.36848541867946 137.327 2 Ba 0.89697492701744 0.57958079448399 0.37900750305175 137.327 3 Ba 0.80114205474566 0.89529878669733 0.16222595156509 137.327 4 Ba 0.98628147726662 0.31784053315983 0.86848541867946 137.327 5 Ba 0.66657886422742 0.53219245662533 0.06791930819726 137.327 6 Ba 0.89697492701744 0.92041920551601 0.87900750305175 137.327 7 Ba 0.80114205474566 0.60470121330267 0.66222595156509 137.327 8 Ba 0.56067539474363 0.08743863903142 0.26737370165690 137.327 9 Ba 0.66657886422742 0.96780754337467 0.56791930819726 137.327 10 Ba 0.43137899269501 0.84918932645043 0.01907012361215 137.327 11 Ba 0.56862100730499 0.34918932645043 0.48092987638785 137.327 12 Ba 0.43932460525637 0.58743863903142 0.23262629834310 137.327 13 Ba 0.56067539474363 0.41256136096858 0.76737370165690 137.327 14 Ba 0.43137899269501 0.65081067354957 0.51907012361215 137.327 15 Ba 0.56862100730499 0.15081067354957 0.98092987638785 137.327 16 Ba 0.33342113577258 0.03219245662533 0.43208069180274 137.327 17 Ba 0.43932460525637 0.91256136096858 0.73262629834310 137.327 18 Ba 0.19885794525434 0.39529878669733 0.33777404843491 137.327 19 Ba 0.10302507298256 0.07958079448399 0.12099249694825 137.327 20 Ba 0.33342113577258 0.46780754337467 0.93208069180274 137.327 21 Ba 0.01371852273338 0.68215946684017 0.13151458132054 137.327 22 Ba 0.19885794525434 0.10470121330267 0.83777404843491 137.327 23 Ba 0.10302507298256 0.42041920551601 0.62099249694825 137.327 24 Ba 0.01371852273338 0.81784053315983 0.63151458132054 137.327 25 Br 0.85366078291867 0.22142546052126 0.12017097795509 79.904 26 Br 0.82813419210867 0.95431743715884 0.40576743001791 79.904 27 Br 0.85366078291867 0.27857453947874 0.62017097795509 79.904 28 Br 0.66673776951242 0.37611990640562 0.28087625415618 79.904 29 Br 0.82813419210867 0.54568256284116 0.90576743001791 79.904 30 Br 0.64811086211397 0.69924145830779 0.42555980411998 79.904 31 Br 0.66673776951242 0.12388009359438 0.78087625415618 79.904 32 Br 0.35188913788603 0.19924145830779 0.07444019588002 79.904 33 Br 0.64811086211397 0.80075854169221 0.92555980411998 79.904 34 Br 0.33326223048758 0.87611990640562 0.21912374584382 79.904 35 Br 0.35188913788603 0.30075854169221 0.57444019588002 79.904 36 Br 0.17186580789133 0.45431743715884 0.09423256998209 79.904 37 Br 0.33326223048758 0.62388009359438 0.71912374584382 79.904 38 Br 0.14633921708133 0.72142546052126 0.37982902204491 79.904 39 Br 0.17186580789133 0.04568256284116 0.59423256998209 79.904 40 Br 0.14633921708133 0.77857453947874 0.87982902204491 79.904 41 O 0.96347003471123 0.89612022327555 0.07777740131719 15.999 42 O 0.84547785083411 0.66271376492228 0.19000726287428 15.999 43 O 0.96347003471123 0.60387977672445 0.57777740131719 15.999 44 O 0.84547785083411 0.83728623507772 0.69000726287428 15.999 45 O 0.59860268476140 0.98298197769714 0.12383194171493 15.999 46 O 0.47456535101317 0.61691478419055 0.06782916626113 15.999 47 O 0.52543464898683 0.11691478419055 0.43217083373887 15.999 48 O 0.59860268476140 0.51701802230286 0.62383194171493 15.999 49 O 0.40139731523860 0.48298197769714 0.37616805828507 15.999 50 O 0.47456535101317 0.88308521580945 0.56782916626113 15.999 51 O 0.52543464898683 0.38308521580945 0.93217083373887 15.999 52 O 0.40139731523860 0.01701802230286 0.87616805828507 15.999 53 O 0.15452214916589 0.16271376492228 0.30999273712572 15.999 54 O 0.03652996528877 0.39612022327555 0.42222259868281 15.999 55 O 0.15452214916589 0.33728623507772 0.80999273712572 15.999 56 O 0.03652996528877 0.10387977672445 0.92222259868281 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.156237911229022 0.000000000000000 0.000000000000000 b 0.000000000000000 21.400136920000001 0.000000000000000 c -4.928507659738446 0.000000000000000 13.166146584019561 Atomic positions (fractional): 1 Ba 0.98628147726662 0.09107973342008 0.36848541867946 137.327 > 1 2 Ba 0.98628147726662 0.59107973342008 0.36848541867946 137.327 > 1 3 Ba 0.89697492701744 0.28979039724199 0.37900750305175 137.327 > 3 4 Ba 0.89697492701744 0.78979039724199 0.37900750305175 137.327 > 3 5 Ba 0.80114205474566 0.44764939334866 0.16222595156509 137.327 > 5 6 Ba 0.80114205474566 0.94764939334866 0.16222595156509 137.327 > 5 7 Ba 0.98628147726662 0.15892026657992 0.86848541867946 137.327 > 7 8 Ba 0.98628147726662 0.65892026657992 0.86848541867946 137.327 > 7 9 Ba 0.66657886422742 0.26609622831267 0.06791930819726 137.327 > 9 10 Ba 0.66657886422742 0.76609622831267 0.06791930819726 137.327 > 9 11 Ba 0.89697492701744 0.46020960275801 0.87900750305175 137.327 > 11 12 Ba 0.89697492701744 0.96020960275801 0.87900750305175 137.327 > 11 13 Ba 0.80114205474566 0.30235060665134 0.66222595156509 137.327 > 13 14 Ba 0.80114205474566 0.80235060665134 0.66222595156509 137.327 > 13 15 Ba 0.56067539474363 0.04371931951571 0.26737370165690 137.327 > 15 16 Ba 0.56067539474363 0.54371931951571 0.26737370165690 137.327 > 15 17 Ba 0.66657886422742 0.48390377168733 0.56791930819726 137.327 > 17 18 Ba 0.66657886422742 0.98390377168733 0.56791930819726 137.327 > 17 19 Ba 0.43137899269501 0.42459466322521 0.01907012361215 137.327 > 19 20 Ba 0.43137899269501 0.92459466322521 0.01907012361215 137.327 > 19 21 Ba 0.56862100730499 0.17459466322521 0.48092987638785 137.327 > 21 22 Ba 0.56862100730499 0.67459466322521 0.48092987638785 137.327 > 21 23 Ba 0.43932460525637 0.29371931951571 0.23262629834310 137.327 > 23 24 Ba 0.43932460525637 0.79371931951571 0.23262629834310 137.327 > 23 25 Ba 0.56067539474363 0.20628068048429 0.76737370165690 137.327 > 25 26 Ba 0.56067539474363 0.70628068048429 0.76737370165690 137.327 > 25 27 Ba 0.43137899269501 0.32540533677479 0.51907012361215 137.327 > 27 28 Ba 0.43137899269501 0.82540533677479 0.51907012361215 137.327 > 27 29 Ba 0.56862100730499 0.07540533677479 0.98092987638785 137.327 > 29 30 Ba 0.56862100730499 0.57540533677479 0.98092987638785 137.327 > 29 31 Ba 0.33342113577258 0.01609622831267 0.43208069180274 137.327 > 31 32 Ba 0.33342113577258 0.51609622831267 0.43208069180274 137.327 > 31 33 Ba 0.43932460525637 0.45628068048429 0.73262629834310 137.327 > 33 34 Ba 0.43932460525637 0.95628068048429 0.73262629834310 137.327 > 33 35 Ba 0.19885794525434 0.19764939334866 0.33777404843491 137.327 > 35 36 Ba 0.19885794525434 0.69764939334866 0.33777404843491 137.327 > 35 37 Ba 0.10302507298256 0.03979039724199 0.12099249694825 137.327 > 37 38 Ba 0.10302507298256 0.53979039724199 0.12099249694825 137.327 > 37 39 Ba 0.33342113577258 0.23390377168733 0.93208069180274 137.327 > 39 40 Ba 0.33342113577258 0.73390377168733 0.93208069180274 137.327 > 39 41 Ba 0.01371852273338 0.34107973342008 0.13151458132054 137.327 > 41 42 Ba 0.01371852273338 0.84107973342008 0.13151458132054 137.327 > 41 43 Ba 0.19885794525434 0.05235060665134 0.83777404843491 137.327 > 43 44 Ba 0.19885794525434 0.55235060665134 0.83777404843491 137.327 > 43 45 Ba 0.10302507298256 0.21020960275801 0.62099249694825 137.327 > 45 46 Ba 0.10302507298256 0.71020960275801 0.62099249694825 137.327 > 45 47 Ba 0.01371852273338 0.40892026657992 0.63151458132054 137.327 > 47 48 Ba 0.01371852273338 0.90892026657992 0.63151458132054 137.327 > 47 49 Br 0.85366078291867 0.11071273026063 0.12017097795509 79.904 > 49 50 Br 0.85366078291867 0.61071273026063 0.12017097795509 79.904 > 49 51 Br 0.82813419210867 0.47715871857942 0.40576743001791 79.904 > 51 52 Br 0.82813419210867 0.97715871857942 0.40576743001791 79.904 > 51 53 Br 0.85366078291867 0.13928726973937 0.62017097795509 79.904 > 53 54 Br 0.85366078291867 0.63928726973937 0.62017097795509 79.904 > 53 55 Br 0.66673776951242 0.18805995320281 0.28087625415618 79.904 > 55 56 Br 0.66673776951242 0.68805995320281 0.28087625415618 79.904 > 55 57 Br 0.82813419210867 0.27284128142058 0.90576743001791 79.904 > 57 58 Br 0.82813419210867 0.77284128142058 0.90576743001791 79.904 > 57 59 Br 0.64811086211397 0.34962072915389 0.42555980411998 79.904 > 59 60 Br 0.64811086211397 0.84962072915389 0.42555980411998 79.904 > 59 61 Br 0.66673776951242 0.06194004679719 0.78087625415618 79.904 > 61 62 Br 0.66673776951242 0.56194004679719 0.78087625415618 79.904 > 61 63 Br 0.35188913788603 0.09962072915389 0.07444019588002 79.904 > 63 64 Br 0.35188913788603 0.59962072915389 0.07444019588002 79.904 > 63 65 Br 0.64811086211397 0.40037927084611 0.92555980411998 79.904 > 65 66 Br 0.64811086211397 0.90037927084611 0.92555980411998 79.904 > 65 67 Br 0.33326223048758 0.43805995320281 0.21912374584382 79.904 > 67 68 Br 0.33326223048758 0.93805995320281 0.21912374584382 79.904 > 67 69 Br 0.35188913788603 0.15037927084611 0.57444019588002 79.904 > 69 70 Br 0.35188913788603 0.65037927084611 0.57444019588002 79.904 > 69 71 Br 0.17186580789133 0.22715871857942 0.09423256998209 79.904 > 71 72 Br 0.17186580789133 0.72715871857942 0.09423256998209 79.904 > 71 73 Br 0.33326223048758 0.31194004679719 0.71912374584382 79.904 > 73 74 Br 0.33326223048758 0.81194004679719 0.71912374584382 79.904 > 73 75 Br 0.14633921708133 0.36071273026063 0.37982902204491 79.904 > 75 76 Br 0.14633921708133 0.86071273026063 0.37982902204491 79.904 > 75 77 Br 0.17186580789133 0.02284128142058 0.59423256998209 79.904 > 77 78 Br 0.17186580789133 0.52284128142058 0.59423256998209 79.904 > 77 79 Br 0.14633921708133 0.38928726973937 0.87982902204491 79.904 > 79 80 Br 0.14633921708133 0.88928726973937 0.87982902204491 79.904 > 79 81 O 0.96347003471123 0.44806011163777 0.07777740131719 15.999 > 81 82 O 0.96347003471123 0.94806011163777 0.07777740131719 15.999 > 81 83 O 0.84547785083411 0.33135688246114 0.19000726287428 15.999 > 83 84 O 0.84547785083411 0.83135688246114 0.19000726287428 15.999 > 83 85 O 0.96347003471123 0.30193988836223 0.57777740131719 15.999 > 85 86 O 0.96347003471123 0.80193988836223 0.57777740131719 15.999 > 85 87 O 0.84547785083411 0.41864311753886 0.69000726287428 15.999 > 87 88 O 0.84547785083411 0.91864311753886 0.69000726287428 15.999 > 87 89 O 0.59860268476140 0.49149098884857 0.12383194171493 15.999 > 89 90 O 0.59860268476140 0.99149098884857 0.12383194171493 15.999 > 89 91 O 0.47456535101317 0.30845739209527 0.06782916626113 15.999 > 91 92 O 0.47456535101317 0.80845739209527 0.06782916626113 15.999 > 91 93 O 0.52543464898683 0.05845739209527 0.43217083373887 15.999 > 93 94 O 0.52543464898683 0.55845739209527 0.43217083373887 15.999 > 93 95 O 0.59860268476140 0.25850901115143 0.62383194171493 15.999 > 95 96 O 0.59860268476140 0.75850901115143 0.62383194171493 15.999 > 95 97 O 0.40139731523860 0.24149098884857 0.37616805828507 15.999 > 97 98 O 0.40139731523860 0.74149098884857 0.37616805828507 15.999 > 97 99 O 0.47456535101317 0.44154260790473 0.56782916626113 15.999 > 99 100 O 0.47456535101317 0.94154260790473 0.56782916626113 15.999 > 99 101 O 0.52543464898683 0.19154260790473 0.93217083373887 15.999 > 101 102 O 0.52543464898683 0.69154260790473 0.93217083373887 15.999 > 101 103 O 0.40139731523860 0.00850901115143 0.87616805828507 15.999 > 103 104 O 0.40139731523860 0.50850901115143 0.87616805828507 15.999 > 103 105 O 0.15452214916589 0.08135688246114 0.30999273712572 15.999 > 105 106 O 0.15452214916589 0.58135688246114 0.30999273712572 15.999 > 105 107 O 0.03652996528877 0.19806011163777 0.42222259868281 15.999 > 107 108 O 0.03652996528877 0.69806011163777 0.42222259868281 15.999 > 107 109 O 0.15452214916589 0.16864311753886 0.80999273712572 15.999 > 109 110 O 0.15452214916589 0.66864311753886 0.80999273712572 15.999 > 109 111 O 0.03652996528877 0.05193988836223 0.92222259868281 15.999 > 111 112 O 0.03652996528877 0.55193988836223 0.92222259868281 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5830127 0.0000000 -0.0183544 0.0000000 3.5602886 0.0000000 -0.0183539 0.0000000 3.5015062 -------------------------- Born effective charges -------------------------- 1 Ba 2.6121651 0.1711662 -0.1167130 0.1806117 2.5771062 0.1838484 -0.0548090 0.2147439 2.1455862 2 Ba 2.4263738 -0.2783355 0.0556151 -0.2971031 2.3221528 -0.3294918 0.0438716 -0.2949635 2.9570709 3 Ba 2.8281679 -0.6000350 -0.0475268 -0.5712090 2.5737240 -0.0417487 -0.0527792 0.0036370 2.0672135 4 Ba 2.6121651 -0.1711662 -0.1167130 -0.1806117 2.5771062 -0.1838484 -0.0548090 -0.2147439 2.1455862 5 Ba 2.8639589 0.2438220 0.3383740 0.2442731 2.4273608 0.2569332 0.2102264 0.2499540 2.3644771 6 Ba 2.4263738 0.2783355 0.0556151 0.2971031 2.3221528 0.3294918 0.0438716 0.2949635 2.9570709 7 Ba 2.8281679 0.6000350 -0.0475268 0.5712090 2.5737240 0.0417487 -0.0527792 -0.0036370 2.0672135 8 Ba 2.3798149 -0.1867660 -0.4948947 -0.1885766 2.2165540 0.4028817 -0.4904275 0.3366094 3.3296860 9 Ba 2.8639589 -0.2438220 0.3383740 -0.2442731 2.4273608 -0.2569332 0.2102264 -0.2499540 2.3644771 10 Ba 2.2493161 0.3253895 0.0548446 0.3100220 3.0187142 -0.2050104 0.1079797 -0.2151331 2.3113990 11 Ba 2.2493161 -0.3253895 0.0548446 -0.3100220 3.0187142 0.2050104 0.1079797 0.2151331 2.3113990 12 Ba 2.3798149 0.1867660 -0.4948947 0.1885766 2.2165540 -0.4028817 -0.4904275 -0.3366094 3.3296860 13 Ba 2.3798149 0.1867660 -0.4948947 0.1885766 2.2165540 -0.4028817 -0.4904275 -0.3366094 3.3296860 14 Ba 2.2493161 -0.3253895 0.0548446 -0.3100220 3.0187142 0.2050104 0.1079797 0.2151331 2.3113990 15 Ba 2.2493161 0.3253895 0.0548446 0.3100220 3.0187142 -0.2050104 0.1079797 -0.2151331 2.3113990 16 Ba 2.8639589 -0.2438220 0.3383740 -0.2442731 2.4273608 -0.2569332 0.2102264 -0.2499540 2.3644771 17 Ba 2.3798149 -0.1867660 -0.4948947 -0.1885766 2.2165540 0.4028817 -0.4904275 0.3366094 3.3296860 18 Ba 2.8281679 0.6000350 -0.0475268 0.5712090 2.5737240 0.0417487 -0.0527792 -0.0036370 2.0672135 19 Ba 2.4263738 0.2783355 0.0556151 0.2971031 2.3221528 0.3294918 0.0438716 0.2949635 2.9570709 20 Ba 2.8639589 0.2438220 0.3383740 0.2442731 2.4273608 0.2569332 0.2102264 0.2499540 2.3644771 21 Ba 2.6121651 -0.1711662 -0.1167130 -0.1806117 2.5771062 -0.1838484 -0.0548090 -0.2147439 2.1455862 22 Ba 2.8281679 -0.6000350 -0.0475268 -0.5712090 2.5737240 -0.0417487 -0.0527792 0.0036370 2.0672135 23 Ba 2.4263738 -0.2783355 0.0556151 -0.2971031 2.3221528 -0.3294918 0.0438716 -0.2949635 2.9570709 24 Ba 2.6121651 0.1711662 -0.1167130 0.1806117 2.5771062 0.1838484 -0.0548090 0.2147439 2.1455862 25 Br -1.3800203 0.0994051 -0.1748523 0.0288148 -1.2001584 -0.0012180 -0.1663319 0.0530196 -1.3160298 26 Br -1.2805029 -0.0234442 0.1009571 -0.0472314 -1.1387003 0.2239146 -0.0223445 0.1910018 -1.3591468 27 Br -1.3800203 -0.0994051 -0.1748523 -0.0288148 -1.2001584 0.0012180 -0.1663319 -0.0530196 -1.3160298 28 Br -1.2136714 -0.1206242 0.0708464 -0.0716785 -1.3799667 0.0342565 0.0686915 0.0099802 -1.1281112 29 Br -1.2805029 0.0234442 0.1009571 0.0472314 -1.1387003 -0.2239146 -0.0223445 -0.1910018 -1.3591468 30 Br -1.2301949 0.0273557 -0.0481196 0.0610863 -1.1607349 -0.1651668 -0.0653887 -0.1539611 -1.3795906 31 Br -1.2136714 0.1206242 0.0708464 0.0716785 -1.3799667 -0.0342565 0.0686915 -0.0099802 -1.1281112 32 Br -1.2301949 -0.0273557 -0.0481196 -0.0610863 -1.1607349 0.1651668 -0.0653887 0.1539611 -1.3795906 33 Br -1.2301949 -0.0273557 -0.0481196 -0.0610863 -1.1607349 0.1651668 -0.0653887 0.1539611 -1.3795906 34 Br -1.2136714 0.1206242 0.0708464 0.0716785 -1.3799667 -0.0342565 0.0686915 -0.0099802 -1.1281112 35 Br -1.2301949 0.0273557 -0.0481196 0.0610863 -1.1607349 -0.1651668 -0.0653887 -0.1539611 -1.3795906 36 Br -1.2805029 0.0234442 0.1009571 0.0472314 -1.1387003 -0.2239146 -0.0223445 -0.1910018 -1.3591468 37 Br -1.2136714 -0.1206242 0.0708464 -0.0716785 -1.3799667 0.0342565 0.0686915 0.0099802 -1.1281112 38 Br -1.3800203 -0.0994051 -0.1748523 -0.0288148 -1.2001584 0.0012180 -0.1663319 -0.0530196 -1.3160298 39 Br -1.2805029 -0.0234442 0.1009571 -0.0472314 -1.1387003 0.2239146 -0.0223445 0.1910018 -1.3591468 40 Br -1.3800203 0.0994051 -0.1748523 0.0288148 -1.2001584 -0.0012180 -0.1663319 0.0530196 -1.3160298 41 O -2.3087463 -0.3513517 0.1822351 -0.2824240 -2.9439487 0.1444586 0.0469580 0.2271164 -2.2212585 42 O -2.5988711 -0.1764263 -0.1194931 -0.2878834 -2.3662714 0.2606813 -0.0068202 0.2516047 -2.5603603 43 O -2.3087463 0.3513517 0.1822351 0.2824240 -2.9439487 -0.1444586 0.0469580 -0.2271164 -2.2212585 44 O -2.5988711 0.1764263 -0.1194931 0.2878834 -2.3662714 -0.2606813 -0.0068202 -0.2516047 -2.5603603 45 O -2.7998290 0.2968346 -0.0423207 0.2961094 -2.2880024 -0.2107166 0.0473826 -0.3785541 -2.6757128 46 O -2.5479608 0.0114264 0.2410478 0.0342485 -2.6578292 0.1254186 0.3337912 0.0867910 -2.5352226 47 O -2.5479608 -0.0114264 0.2410478 -0.0342485 -2.6578292 -0.1254186 0.3337912 -0.0867910 -2.5352226 48 O -2.7998290 -0.2968346 -0.0423207 -0.2961094 -2.2880024 0.2107166 0.0473826 0.3785541 -2.6757128 49 O -2.7998290 -0.2968346 -0.0423207 -0.2961094 -2.2880024 0.2107166 0.0473826 0.3785541 -2.6757128 50 O -2.5479608 -0.0114264 0.2410478 -0.0342485 -2.6578292 -0.1254186 0.3337912 -0.0867910 -2.5352226 51 O -2.5479608 0.0114264 0.2410478 0.0342485 -2.6578292 0.1254186 0.3337912 0.0867910 -2.5352226 52 O -2.7998290 0.2968346 -0.0423207 0.2961094 -2.2880024 -0.2107166 0.0473826 -0.3785541 -2.6757128 53 O -2.5988711 0.1764263 -0.1194931 0.2878834 -2.3662714 -0.2606813 -0.0068202 -0.2516047 -2.5603603 54 O -2.3087463 0.3513517 0.1822351 0.2824240 -2.9439487 -0.1444586 0.0469580 -0.2271164 -2.2212585 55 O -2.5988711 -0.1764263 -0.1194931 -0.2878834 -2.3662714 0.2606813 -0.0068202 0.2516047 -2.5603603 56 O -2.3087463 -0.3513517 0.1822351 -0.2824240 -2.9439487 0.1444586 0.0469580 0.2271164 -2.2212585 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 15, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zyz) -0.00000000 (zyz) -0.00000000 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:20:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:20:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.156237911229022 0.000000000000000 0.000000000000000 b 0.000000000000000 10.700068460000001 0.000000000000000 c -4.928507659738446 0.000000000000000 13.166146584019561 Atomic positions (fractional): 1 Ba 0.98628147726662 0.18215946684017 0.36848541867946 137.327 2 Ba 0.89697492701744 0.57958079448399 0.37900750305175 137.327 3 Ba 0.80114205474566 0.89529878669733 0.16222595156509 137.327 4 Ba 0.98628147726662 0.31784053315983 0.86848541867946 137.327 5 Ba 0.66657886422742 0.53219245662533 0.06791930819726 137.327 6 Ba 0.89697492701744 0.92041920551601 0.87900750305175 137.327 7 Ba 0.80114205474566 0.60470121330267 0.66222595156509 137.327 8 Ba 0.56067539474363 0.08743863903142 0.26737370165690 137.327 9 Ba 0.66657886422742 0.96780754337467 0.56791930819726 137.327 10 Ba 0.43137899269501 0.84918932645043 0.01907012361215 137.327 11 Ba 0.56862100730499 0.34918932645043 0.48092987638785 137.327 12 Ba 0.43932460525637 0.58743863903142 0.23262629834310 137.327 13 Ba 0.56067539474363 0.41256136096858 0.76737370165690 137.327 14 Ba 0.43137899269501 0.65081067354957 0.51907012361215 137.327 15 Ba 0.56862100730499 0.15081067354957 0.98092987638785 137.327 16 Ba 0.33342113577258 0.03219245662533 0.43208069180274 137.327 17 Ba 0.43932460525637 0.91256136096858 0.73262629834310 137.327 18 Ba 0.19885794525434 0.39529878669733 0.33777404843491 137.327 19 Ba 0.10302507298256 0.07958079448399 0.12099249694825 137.327 20 Ba 0.33342113577258 0.46780754337467 0.93208069180274 137.327 21 Ba 0.01371852273338 0.68215946684017 0.13151458132054 137.327 22 Ba 0.19885794525434 0.10470121330267 0.83777404843491 137.327 23 Ba 0.10302507298256 0.42041920551601 0.62099249694825 137.327 24 Ba 0.01371852273338 0.81784053315983 0.63151458132054 137.327 25 Br 0.85366078291867 0.22142546052126 0.12017097795509 79.904 26 Br 0.82813419210867 0.95431743715884 0.40576743001791 79.904 27 Br 0.85366078291867 0.27857453947874 0.62017097795509 79.904 28 Br 0.66673776951242 0.37611990640562 0.28087625415618 79.904 29 Br 0.82813419210867 0.54568256284116 0.90576743001791 79.904 30 Br 0.64811086211397 0.69924145830779 0.42555980411998 79.904 31 Br 0.66673776951242 0.12388009359438 0.78087625415618 79.904 32 Br 0.35188913788603 0.19924145830779 0.07444019588002 79.904 33 Br 0.64811086211397 0.80075854169221 0.92555980411998 79.904 34 Br 0.33326223048758 0.87611990640562 0.21912374584382 79.904 35 Br 0.35188913788603 0.30075854169221 0.57444019588002 79.904 36 Br 0.17186580789133 0.45431743715884 0.09423256998209 79.904 37 Br 0.33326223048758 0.62388009359438 0.71912374584382 79.904 38 Br 0.14633921708133 0.72142546052126 0.37982902204491 79.904 39 Br 0.17186580789133 0.04568256284116 0.59423256998209 79.904 40 Br 0.14633921708133 0.77857453947874 0.87982902204491 79.904 41 O 0.96347003471123 0.89612022327555 0.07777740131719 15.999 42 O 0.84547785083411 0.66271376492228 0.19000726287428 15.999 43 O 0.96347003471123 0.60387977672445 0.57777740131719 15.999 44 O 0.84547785083411 0.83728623507772 0.69000726287428 15.999 45 O 0.59860268476140 0.98298197769714 0.12383194171493 15.999 46 O 0.47456535101317 0.61691478419055 0.06782916626113 15.999 47 O 0.52543464898683 0.11691478419055 0.43217083373887 15.999 48 O 0.59860268476140 0.51701802230286 0.62383194171493 15.999 49 O 0.40139731523860 0.48298197769714 0.37616805828507 15.999 50 O 0.47456535101317 0.88308521580945 0.56782916626113 15.999 51 O 0.52543464898683 0.38308521580945 0.93217083373887 15.999 52 O 0.40139731523860 0.01701802230286 0.87616805828507 15.999 53 O 0.15452214916589 0.16271376492228 0.30999273712572 15.999 54 O 0.03652996528877 0.39612022327555 0.42222259868281 15.999 55 O 0.15452214916589 0.33728623507772 0.80999273712572 15.999 56 O 0.03652996528877 0.10387977672445 0.92222259868281 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.156237911229022 0.000000000000000 0.000000000000000 b 0.000000000000000 21.400136920000001 0.000000000000000 c -4.928507659738446 0.000000000000000 13.166146584019561 Atomic positions (fractional): 1 Ba 0.98628147726662 0.09107973342008 0.36848541867946 137.327 > 1 2 Ba 0.98628147726662 0.59107973342008 0.36848541867946 137.327 > 1 3 Ba 0.89697492701744 0.28979039724199 0.37900750305175 137.327 > 3 4 Ba 0.89697492701744 0.78979039724199 0.37900750305175 137.327 > 3 5 Ba 0.80114205474566 0.44764939334866 0.16222595156509 137.327 > 5 6 Ba 0.80114205474566 0.94764939334866 0.16222595156509 137.327 > 5 7 Ba 0.98628147726662 0.15892026657992 0.86848541867946 137.327 > 7 8 Ba 0.98628147726662 0.65892026657992 0.86848541867946 137.327 > 7 9 Ba 0.66657886422742 0.26609622831267 0.06791930819726 137.327 > 9 10 Ba 0.66657886422742 0.76609622831267 0.06791930819726 137.327 > 9 11 Ba 0.89697492701744 0.46020960275801 0.87900750305175 137.327 > 11 12 Ba 0.89697492701744 0.96020960275801 0.87900750305175 137.327 > 11 13 Ba 0.80114205474566 0.30235060665134 0.66222595156509 137.327 > 13 14 Ba 0.80114205474566 0.80235060665134 0.66222595156509 137.327 > 13 15 Ba 0.56067539474363 0.04371931951571 0.26737370165690 137.327 > 15 16 Ba 0.56067539474363 0.54371931951571 0.26737370165690 137.327 > 15 17 Ba 0.66657886422742 0.48390377168733 0.56791930819726 137.327 > 17 18 Ba 0.66657886422742 0.98390377168733 0.56791930819726 137.327 > 17 19 Ba 0.43137899269501 0.42459466322521 0.01907012361215 137.327 > 19 20 Ba 0.43137899269501 0.92459466322521 0.01907012361215 137.327 > 19 21 Ba 0.56862100730499 0.17459466322521 0.48092987638785 137.327 > 21 22 Ba 0.56862100730499 0.67459466322521 0.48092987638785 137.327 > 21 23 Ba 0.43932460525637 0.29371931951571 0.23262629834310 137.327 > 23 24 Ba 0.43932460525637 0.79371931951571 0.23262629834310 137.327 > 23 25 Ba 0.56067539474363 0.20628068048429 0.76737370165690 137.327 > 25 26 Ba 0.56067539474363 0.70628068048429 0.76737370165690 137.327 > 25 27 Ba 0.43137899269501 0.32540533677479 0.51907012361215 137.327 > 27 28 Ba 0.43137899269501 0.82540533677479 0.51907012361215 137.327 > 27 29 Ba 0.56862100730499 0.07540533677479 0.98092987638785 137.327 > 29 30 Ba 0.56862100730499 0.57540533677479 0.98092987638785 137.327 > 29 31 Ba 0.33342113577258 0.01609622831267 0.43208069180274 137.327 > 31 32 Ba 0.33342113577258 0.51609622831267 0.43208069180274 137.327 > 31 33 Ba 0.43932460525637 0.45628068048429 0.73262629834310 137.327 > 33 34 Ba 0.43932460525637 0.95628068048429 0.73262629834310 137.327 > 33 35 Ba 0.19885794525434 0.19764939334866 0.33777404843491 137.327 > 35 36 Ba 0.19885794525434 0.69764939334866 0.33777404843491 137.327 > 35 37 Ba 0.10302507298256 0.03979039724199 0.12099249694825 137.327 > 37 38 Ba 0.10302507298256 0.53979039724199 0.12099249694825 137.327 > 37 39 Ba 0.33342113577258 0.23390377168733 0.93208069180274 137.327 > 39 40 Ba 0.33342113577258 0.73390377168733 0.93208069180274 137.327 > 39 41 Ba 0.01371852273338 0.34107973342008 0.13151458132054 137.327 > 41 42 Ba 0.01371852273338 0.84107973342008 0.13151458132054 137.327 > 41 43 Ba 0.19885794525434 0.05235060665134 0.83777404843491 137.327 > 43 44 Ba 0.19885794525434 0.55235060665134 0.83777404843491 137.327 > 43 45 Ba 0.10302507298256 0.21020960275801 0.62099249694825 137.327 > 45 46 Ba 0.10302507298256 0.71020960275801 0.62099249694825 137.327 > 45 47 Ba 0.01371852273338 0.40892026657992 0.63151458132054 137.327 > 47 48 Ba 0.01371852273338 0.90892026657992 0.63151458132054 137.327 > 47 49 Br 0.85366078291867 0.11071273026063 0.12017097795509 79.904 > 49 50 Br 0.85366078291867 0.61071273026063 0.12017097795509 79.904 > 49 51 Br 0.82813419210867 0.47715871857942 0.40576743001791 79.904 > 51 52 Br 0.82813419210867 0.97715871857942 0.40576743001791 79.904 > 51 53 Br 0.85366078291867 0.13928726973937 0.62017097795509 79.904 > 53 54 Br 0.85366078291867 0.63928726973937 0.62017097795509 79.904 > 53 55 Br 0.66673776951242 0.18805995320281 0.28087625415618 79.904 > 55 56 Br 0.66673776951242 0.68805995320281 0.28087625415618 79.904 > 55 57 Br 0.82813419210867 0.27284128142058 0.90576743001791 79.904 > 57 58 Br 0.82813419210867 0.77284128142058 0.90576743001791 79.904 > 57 59 Br 0.64811086211397 0.34962072915389 0.42555980411998 79.904 > 59 60 Br 0.64811086211397 0.84962072915389 0.42555980411998 79.904 > 59 61 Br 0.66673776951242 0.06194004679719 0.78087625415618 79.904 > 61 62 Br 0.66673776951242 0.56194004679719 0.78087625415618 79.904 > 61 63 Br 0.35188913788603 0.09962072915389 0.07444019588002 79.904 > 63 64 Br 0.35188913788603 0.59962072915389 0.07444019588002 79.904 > 63 65 Br 0.64811086211397 0.40037927084611 0.92555980411998 79.904 > 65 66 Br 0.64811086211397 0.90037927084611 0.92555980411998 79.904 > 65 67 Br 0.33326223048758 0.43805995320281 0.21912374584382 79.904 > 67 68 Br 0.33326223048758 0.93805995320281 0.21912374584382 79.904 > 67 69 Br 0.35188913788603 0.15037927084611 0.57444019588002 79.904 > 69 70 Br 0.35188913788603 0.65037927084611 0.57444019588002 79.904 > 69 71 Br 0.17186580789133 0.22715871857942 0.09423256998209 79.904 > 71 72 Br 0.17186580789133 0.72715871857942 0.09423256998209 79.904 > 71 73 Br 0.33326223048758 0.31194004679719 0.71912374584382 79.904 > 73 74 Br 0.33326223048758 0.81194004679719 0.71912374584382 79.904 > 73 75 Br 0.14633921708133 0.36071273026063 0.37982902204491 79.904 > 75 76 Br 0.14633921708133 0.86071273026063 0.37982902204491 79.904 > 75 77 Br 0.17186580789133 0.02284128142058 0.59423256998209 79.904 > 77 78 Br 0.17186580789133 0.52284128142058 0.59423256998209 79.904 > 77 79 Br 0.14633921708133 0.38928726973937 0.87982902204491 79.904 > 79 80 Br 0.14633921708133 0.88928726973937 0.87982902204491 79.904 > 79 81 O 0.96347003471123 0.44806011163777 0.07777740131719 15.999 > 81 82 O 0.96347003471123 0.94806011163777 0.07777740131719 15.999 > 81 83 O 0.84547785083411 0.33135688246114 0.19000726287428 15.999 > 83 84 O 0.84547785083411 0.83135688246114 0.19000726287428 15.999 > 83 85 O 0.96347003471123 0.30193988836223 0.57777740131719 15.999 > 85 86 O 0.96347003471123 0.80193988836223 0.57777740131719 15.999 > 85 87 O 0.84547785083411 0.41864311753886 0.69000726287428 15.999 > 87 88 O 0.84547785083411 0.91864311753886 0.69000726287428 15.999 > 87 89 O 0.59860268476140 0.49149098884857 0.12383194171493 15.999 > 89 90 O 0.59860268476140 0.99149098884857 0.12383194171493 15.999 > 89 91 O 0.47456535101317 0.30845739209527 0.06782916626113 15.999 > 91 92 O 0.47456535101317 0.80845739209527 0.06782916626113 15.999 > 91 93 O 0.52543464898683 0.05845739209527 0.43217083373887 15.999 > 93 94 O 0.52543464898683 0.55845739209527 0.43217083373887 15.999 > 93 95 O 0.59860268476140 0.25850901115143 0.62383194171493 15.999 > 95 96 O 0.59860268476140 0.75850901115143 0.62383194171493 15.999 > 95 97 O 0.40139731523860 0.24149098884857 0.37616805828507 15.999 > 97 98 O 0.40139731523860 0.74149098884857 0.37616805828507 15.999 > 97 99 O 0.47456535101317 0.44154260790473 0.56782916626113 15.999 > 99 100 O 0.47456535101317 0.94154260790473 0.56782916626113 15.999 > 99 101 O 0.52543464898683 0.19154260790473 0.93217083373887 15.999 > 101 102 O 0.52543464898683 0.69154260790473 0.93217083373887 15.999 > 101 103 O 0.40139731523860 0.00850901115143 0.87616805828507 15.999 > 103 104 O 0.40139731523860 0.50850901115143 0.87616805828507 15.999 > 103 105 O 0.15452214916589 0.08135688246114 0.30999273712572 15.999 > 105 106 O 0.15452214916589 0.58135688246114 0.30999273712572 15.999 > 105 107 O 0.03652996528877 0.19806011163777 0.42222259868281 15.999 > 107 108 O 0.03652996528877 0.69806011163777 0.42222259868281 15.999 > 107 109 O 0.15452214916589 0.16864311753886 0.80999273712572 15.999 > 109 110 O 0.15452214916589 0.66864311753886 0.80999273712572 15.999 > 109 111 O 0.03652996528877 0.05193988836223 0.92222259868281 15.999 > 111 112 O 0.03652996528877 0.55193988836223 0.92222259868281 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5830127 0.0000000 -0.0183544 0.0000000 3.5602886 0.0000000 -0.0183539 0.0000000 3.5015062 -------------------------- Born effective charges -------------------------- 1 Ba 2.6121651 0.1711662 -0.1167130 0.1806117 2.5771062 0.1838484 -0.0548090 0.2147439 2.1455862 2 Ba 2.4263738 -0.2783355 0.0556151 -0.2971031 2.3221528 -0.3294918 0.0438716 -0.2949635 2.9570709 3 Ba 2.8281679 -0.6000350 -0.0475268 -0.5712090 2.5737240 -0.0417487 -0.0527792 0.0036370 2.0672135 4 Ba 2.6121651 -0.1711662 -0.1167130 -0.1806117 2.5771062 -0.1838484 -0.0548090 -0.2147439 2.1455862 5 Ba 2.8639589 0.2438220 0.3383740 0.2442731 2.4273608 0.2569332 0.2102264 0.2499540 2.3644771 6 Ba 2.4263738 0.2783355 0.0556151 0.2971031 2.3221528 0.3294918 0.0438716 0.2949635 2.9570709 7 Ba 2.8281679 0.6000350 -0.0475268 0.5712090 2.5737240 0.0417487 -0.0527792 -0.0036370 2.0672135 8 Ba 2.3798149 -0.1867660 -0.4948947 -0.1885766 2.2165540 0.4028817 -0.4904275 0.3366094 3.3296860 9 Ba 2.8639589 -0.2438220 0.3383740 -0.2442731 2.4273608 -0.2569332 0.2102264 -0.2499540 2.3644771 10 Ba 2.2493161 0.3253895 0.0548446 0.3100220 3.0187142 -0.2050104 0.1079797 -0.2151331 2.3113990 11 Ba 2.2493161 -0.3253895 0.0548446 -0.3100220 3.0187142 0.2050104 0.1079797 0.2151331 2.3113990 12 Ba 2.3798149 0.1867660 -0.4948947 0.1885766 2.2165540 -0.4028817 -0.4904275 -0.3366094 3.3296860 13 Ba 2.3798149 0.1867660 -0.4948947 0.1885766 2.2165540 -0.4028817 -0.4904275 -0.3366094 3.3296860 14 Ba 2.2493161 -0.3253895 0.0548446 -0.3100220 3.0187142 0.2050104 0.1079797 0.2151331 2.3113990 15 Ba 2.2493161 0.3253895 0.0548446 0.3100220 3.0187142 -0.2050104 0.1079797 -0.2151331 2.3113990 16 Ba 2.8639589 -0.2438220 0.3383740 -0.2442731 2.4273608 -0.2569332 0.2102264 -0.2499540 2.3644771 17 Ba 2.3798149 -0.1867660 -0.4948947 -0.1885766 2.2165540 0.4028817 -0.4904275 0.3366094 3.3296860 18 Ba 2.8281679 0.6000350 -0.0475268 0.5712090 2.5737240 0.0417487 -0.0527792 -0.0036370 2.0672135 19 Ba 2.4263738 0.2783355 0.0556151 0.2971031 2.3221528 0.3294918 0.0438716 0.2949635 2.9570709 20 Ba 2.8639589 0.2438220 0.3383740 0.2442731 2.4273608 0.2569332 0.2102264 0.2499540 2.3644771 21 Ba 2.6121651 -0.1711662 -0.1167130 -0.1806117 2.5771062 -0.1838484 -0.0548090 -0.2147439 2.1455862 22 Ba 2.8281679 -0.6000350 -0.0475268 -0.5712090 2.5737240 -0.0417487 -0.0527792 0.0036370 2.0672135 23 Ba 2.4263738 -0.2783355 0.0556151 -0.2971031 2.3221528 -0.3294918 0.0438716 -0.2949635 2.9570709 24 Ba 2.6121651 0.1711662 -0.1167130 0.1806117 2.5771062 0.1838484 -0.0548090 0.2147439 2.1455862 25 Br -1.3800203 0.0994051 -0.1748523 0.0288148 -1.2001584 -0.0012180 -0.1663319 0.0530196 -1.3160298 26 Br -1.2805029 -0.0234442 0.1009571 -0.0472314 -1.1387003 0.2239146 -0.0223445 0.1910018 -1.3591468 27 Br -1.3800203 -0.0994051 -0.1748523 -0.0288148 -1.2001584 0.0012180 -0.1663319 -0.0530196 -1.3160298 28 Br -1.2136714 -0.1206242 0.0708464 -0.0716785 -1.3799667 0.0342565 0.0686915 0.0099802 -1.1281112 29 Br -1.2805029 0.0234442 0.1009571 0.0472314 -1.1387003 -0.2239146 -0.0223445 -0.1910018 -1.3591468 30 Br -1.2301949 0.0273557 -0.0481196 0.0610863 -1.1607349 -0.1651668 -0.0653887 -0.1539611 -1.3795906 31 Br -1.2136714 0.1206242 0.0708464 0.0716785 -1.3799667 -0.0342565 0.0686915 -0.0099802 -1.1281112 32 Br -1.2301949 -0.0273557 -0.0481196 -0.0610863 -1.1607349 0.1651668 -0.0653887 0.1539611 -1.3795906 33 Br -1.2301949 -0.0273557 -0.0481196 -0.0610863 -1.1607349 0.1651668 -0.0653887 0.1539611 -1.3795906 34 Br -1.2136714 0.1206242 0.0708464 0.0716785 -1.3799667 -0.0342565 0.0686915 -0.0099802 -1.1281112 35 Br -1.2301949 0.0273557 -0.0481196 0.0610863 -1.1607349 -0.1651668 -0.0653887 -0.1539611 -1.3795906 36 Br -1.2805029 0.0234442 0.1009571 0.0472314 -1.1387003 -0.2239146 -0.0223445 -0.1910018 -1.3591468 37 Br -1.2136714 -0.1206242 0.0708464 -0.0716785 -1.3799667 0.0342565 0.0686915 0.0099802 -1.1281112 38 Br -1.3800203 -0.0994051 -0.1748523 -0.0288148 -1.2001584 0.0012180 -0.1663319 -0.0530196 -1.3160298 39 Br -1.2805029 -0.0234442 0.1009571 -0.0472314 -1.1387003 0.2239146 -0.0223445 0.1910018 -1.3591468 40 Br -1.3800203 0.0994051 -0.1748523 0.0288148 -1.2001584 -0.0012180 -0.1663319 0.0530196 -1.3160298 41 O -2.3087463 -0.3513517 0.1822351 -0.2824240 -2.9439487 0.1444586 0.0469580 0.2271164 -2.2212585 42 O -2.5988711 -0.1764263 -0.1194931 -0.2878834 -2.3662714 0.2606813 -0.0068202 0.2516047 -2.5603603 43 O -2.3087463 0.3513517 0.1822351 0.2824240 -2.9439487 -0.1444586 0.0469580 -0.2271164 -2.2212585 44 O -2.5988711 0.1764263 -0.1194931 0.2878834 -2.3662714 -0.2606813 -0.0068202 -0.2516047 -2.5603603 45 O -2.7998290 0.2968346 -0.0423207 0.2961094 -2.2880024 -0.2107166 0.0473826 -0.3785541 -2.6757128 46 O -2.5479608 0.0114264 0.2410478 0.0342485 -2.6578292 0.1254186 0.3337912 0.0867910 -2.5352226 47 O -2.5479608 -0.0114264 0.2410478 -0.0342485 -2.6578292 -0.1254186 0.3337912 -0.0867910 -2.5352226 48 O -2.7998290 -0.2968346 -0.0423207 -0.2961094 -2.2880024 0.2107166 0.0473826 0.3785541 -2.6757128 49 O -2.7998290 -0.2968346 -0.0423207 -0.2961094 -2.2880024 0.2107166 0.0473826 0.3785541 -2.6757128 50 O -2.5479608 -0.0114264 0.2410478 -0.0342485 -2.6578292 -0.1254186 0.3337912 -0.0867910 -2.5352226 51 O -2.5479608 0.0114264 0.2410478 0.0342485 -2.6578292 0.1254186 0.3337912 0.0867910 -2.5352226 52 O -2.7998290 0.2968346 -0.0423207 0.2961094 -2.2880024 -0.2107166 0.0473826 -0.3785541 -2.6757128 53 O -2.5988711 0.1764263 -0.1194931 0.2878834 -2.3662714 -0.2606813 -0.0068202 -0.2516047 -2.5603603 54 O -2.3087463 0.3513517 0.1822351 0.2824240 -2.9439487 -0.1444586 0.0469580 -0.2271164 -2.2212585 55 O -2.5988711 -0.1764263 -0.1194931 -0.2878834 -2.3662714 0.2606813 -0.0068202 0.2516047 -2.5603603 56 O -2.3087463 -0.3513517 0.1822351 -0.2824240 -2.9439487 0.1444586 0.0469580 0.2271164 -2.2212585 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyz) -0.00000000 (zyz) -0.00000000 (zzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 303, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.637 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 0.694 ( 0.000 0.000 0.000) 0.000 0.802 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.030 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 6.535 ( 0.000 0.000 0.000) 0.000 6.561 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.569 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 0.000 0.000) 0.000 7.095 ( 0.000 0.000 0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.186 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.638 ( 0.000 0.000 0.000) 0.000 7.759 ( 0.000 0.000 0.000) 0.000 7.944 ( 0.000 0.000 0.000) 0.000 7.950 ( 0.000 0.000 0.000) 0.000 7.971 ( 0.000 0.000 0.000) 0.000 8.069 ( 0.000 0.000 0.000) 0.000 8.322 ( 0.000 0.000 0.000) 0.000 8.360 ( 0.000 0.000 0.000) 0.000 8.722 ( 0.000 0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.879 ( 0.000 0.000 0.000) 0.000 9.684 ( 0.000 0.000 0.000) 0.000 9.813 ( 0.000 0.000 0.000) 0.000 9.956 ( 0.000 0.000 0.000) 0.000 9.980 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.475 ( 0.000 0.000 0.000) 0.000 10.687 ( 0.000 0.000 0.000) 0.000 11.005 ( 0.000 0.000 0.000) 0.000 11.005 ( 0.000 0.000 0.000) 0.000 11.113 ( 0.000 0.000 0.000) 0.000 11.307 ( 0.000 0.000 0.000) 0.000 11.447 ( 0.000 0.000 0.000) 0.000 11.450 ( 0.000 0.000 0.000) 0.000 11.514 ( 0.000 0.000 0.000) 0.000 11.835 ( 0.000 0.000 0.000) 0.000 11.873 ( 0.000 0.000 0.000) 0.000 11.927 ( 0.000 0.000 0.000) 0.000 12.088 ( 0.000 0.000 0.000) 0.000 12.210 ( 0.000 0.000 0.000) 0.000 12.335 ( 0.000 0.000 0.000) 0.000 12.710 ( 0.000 0.000 0.000) 0.000 12.780 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 13.403 0.000 3.586) 13.875 0.334 ( 16.475 0.000 -3.722) 16.890 0.430 ( 7.947 0.000 13.883) 15.997 0.558 ( -2.647 0.000 -2.860) 3.897 0.618 ( -2.750 0.000 1.178) 2.991 0.711 ( -4.661 0.000 -1.914) 5.039 0.753 ( -2.345 0.000 3.602) 4.298 0.800 ( -0.391 0.000 1.244) 1.304 0.927 ( 1.221 0.000 2.048) 2.385 1.004 ( 0.897 0.000 -1.539) 1.781 1.005 ( -1.502 0.000 -2.330) 2.772 1.055 ( -2.678 0.000 3.391) 4.321 1.057 ( -3.929 0.000 -2.196) 4.501 1.076 ( 3.392 0.000 -2.600) 4.274 1.109 ( -2.048 0.000 -0.372) 2.082 1.143 ( -1.677 0.000 -1.620) 2.331 1.190 ( 0.105 0.000 2.280) 2.283 1.199 ( -3.048 0.000 1.490) 3.393 1.278 ( 3.998 0.000 0.847) 4.086 1.281 ( -2.843 0.000 -2.933) 4.085 1.315 ( -2.635 0.000 -1.701) 3.137 1.376 ( -3.961 0.000 -0.254) 3.969 1.395 ( -2.446 0.000 -0.678) 2.538 1.455 ( 0.501 0.000 -3.607) 3.642 1.456 ( -3.198 0.000 -4.606) 5.608 1.483 ( -0.218 0.000 -0.717) 0.749 1.547 ( 0.031 0.000 -1.131) 1.132 1.578 ( -4.041 0.000 0.576) 4.082 1.582 ( -4.825 0.000 0.333) 4.836 1.598 ( -1.722 0.000 0.304) 1.748 1.666 ( 2.102 0.000 -0.573) 2.178 1.678 ( 0.791 0.000 3.895) 3.975 1.689 ( -0.344 0.000 2.043) 2.071 1.697 ( -1.245 0.000 -1.951) 2.315 1.745 ( 2.556 0.000 -0.833) 2.688 1.764 ( 2.512 0.000 0.471) 2.556 1.771 ( 1.007 0.000 -1.598) 1.889 1.823 ( -1.018 0.000 -0.880) 1.346 1.852 ( 0.419 0.000 0.735) 0.846 1.859 ( 2.268 0.000 1.139) 2.538 1.890 ( 0.689 0.000 -2.929) 3.008 1.903 ( -1.290 0.000 1.570) 2.032 1.923 ( -3.149 0.000 0.836) 3.258 1.932 ( -4.097 0.000 -0.506) 4.128 2.015 ( 4.593 0.000 2.539) 5.248 2.018 ( -4.465 0.000 -0.559) 4.500 2.029 ( -1.503 0.000 0.607) 1.621 2.040 ( -2.795 0.000 -0.468) 2.834 2.062 ( -0.679 0.000 3.117) 3.190 2.085 ( -1.638 0.000 -0.664) 1.767 2.139 ( 0.024 0.000 2.502) 2.502 2.163 ( -2.052 0.000 1.387) 2.477 2.179 ( -0.266 0.000 -0.568) 0.627 2.191 ( -0.170 0.000 -1.921) 1.929 2.219 ( -2.537 0.000 -0.738) 2.643 2.232 ( -2.420 0.000 2.730) 3.648 2.246 ( 1.396 0.000 2.855) 3.178 2.263 ( -2.508 0.000 -2.761) 3.730 2.291 ( -5.610 0.000 0.211) 5.614 2.310 ( -0.492 0.000 1.566) 1.642 2.317 ( 2.524 0.000 1.397) 2.885 2.377 ( 4.026 0.000 -1.085) 4.170 2.420 ( -2.346 0.000 -0.403) 2.380 2.427 ( 1.534 0.000 -1.515) 2.156 2.430 ( -1.115 0.000 0.751) 1.344 2.457 ( 2.755 0.000 -1.882) 3.336 2.479 ( -0.736 0.000 0.161) 0.754 2.488 ( -1.100 0.000 -2.248) 2.503 2.514 ( 0.188 0.000 -2.377) 2.384 2.542 ( -1.804 0.000 -1.681) 2.466 2.576 ( 1.624 0.000 1.929) 2.522 2.599 ( -0.332 0.000 3.268) 3.285 2.626 ( -0.479 0.000 -1.317) 1.401 2.661 ( 2.847 0.000 -0.501) 2.890 2.698 ( 2.155 0.000 0.330) 2.181 2.726 ( 3.496 0.000 -0.857) 3.599 2.727 ( -2.626 0.000 -0.007) 2.626 2.769 ( 0.291 0.000 0.908) 0.953 2.791 ( 2.347 0.000 -0.047) 2.347 2.835 ( 0.843 0.000 0.082) 0.847 2.846 ( -0.951 0.000 1.180) 1.516 2.877 ( 0.604 0.000 0.644) 0.883 2.881 ( -1.119 0.000 -3.684) 3.850 2.910 ( 3.416 0.000 1.476) 3.721 2.924 ( -1.486 0.000 -1.547) 2.145 2.967 ( -4.503 0.000 2.723) 5.262 2.990 ( 4.150 0.000 0.638) 4.198 3.030 ( -0.231 0.000 -2.954) 2.963 3.064 ( 1.726 0.000 1.892) 2.560 3.103 ( -3.276 0.000 1.745) 3.712 3.151 ( 1.875 0.000 -2.713) 3.298 3.153 ( 1.860 0.000 0.694) 1.986 3.160 ( 2.270 0.000 -2.731) 3.551 3.179 ( 0.274 0.000 0.669) 0.723 3.183 ( 1.721 0.000 -3.821) 4.190 3.204 ( -2.303 0.000 0.400) 2.338 3.274 ( -0.627 0.000 -1.560) 1.681 3.293 ( 3.756 0.000 3.039) 4.831 3.381 ( 1.951 0.000 1.176) 2.278 3.392 ( -0.332 0.000 0.939) 0.996 3.451 ( -1.589 0.000 -0.346) 1.627 3.518 ( 1.075 0.000 0.327) 1.124 3.551 ( -6.641 0.000 -0.834) 6.693 3.608 ( -0.543 0.000 -4.129) 4.165 3.623 ( 1.229 0.000 -0.022) 1.229 3.642 ( -0.553 0.000 1.974) 2.050 3.734 ( -5.317 0.000 -2.061) 5.702 3.763 ( -3.316 0.000 2.446) 4.121 3.905 ( 1.888 0.000 2.706) 3.299 3.935 ( 7.501 0.000 4.003) 8.502 4.073 ( 0.707 0.000 -0.236) 0.746 4.162 ( -0.199 0.000 0.642) 0.672 4.232 ( -3.508 0.000 2.452) 4.280 4.277 ( 1.062 0.000 -0.810) 1.336 4.443 ( -0.246 0.000 -0.835) 0.871 4.619 ( 2.884 0.000 -2.460) 3.791 4.892 ( 1.498 0.000 1.264) 1.960 4.895 ( -2.210 0.000 0.115) 2.213 4.915 ( 2.732 0.000 -0.404) 2.761 4.941 ( 0.250 0.000 -0.678) 0.723 6.525 ( 0.708 0.000 3.943) 4.006 6.551 ( -0.944 0.000 1.038) 1.403 6.650 ( 3.154 0.000 0.517) 3.196 6.650 ( -2.157 0.000 5.090) 5.529 6.838 ( -0.009 0.000 1.699) 1.699 6.868 ( -4.398 0.000 -6.004) 7.442 6.994 ( 2.431 0.000 5.056) 5.610 7.115 ( 0.936 0.000 -1.273) 1.580 7.122 ( 1.525 0.000 0.072) 1.527 7.175 ( -1.148 0.000 -6.687) 6.785 7.248 ( 1.976 0.000 4.884) 5.269 7.368 ( 1.622 0.000 1.575) 2.261 7.387 ( -11.254 0.000 22.920) 25.534 7.430 ( 0.999 0.000 -0.816) 1.290 7.545 ( -4.017 0.000 -2.757) 4.872 7.749 ( -0.319 0.000 -0.169) 0.361 7.767 ( -9.683 0.000 -5.986) 11.384 7.911 ( -2.341 0.000 -0.546) 2.404 8.131 ( 9.698 0.000 6.879) 11.890 8.210 ( 8.333 0.000 3.668) 9.105 8.465 ( 4.573 0.000 0.103) 4.574 8.628 ( -5.574 0.000 -8.461) 10.132 8.810 ( -5.836 0.000 12.175) 13.501 8.913 ( 13.897 0.000 3.639) 14.366 9.320 ( 7.865 0.000 -9.031) 11.976 9.531 ( -6.078 0.000 -4.543) 7.588 9.775 ( -9.933 0.000 -1.965) 10.126 9.845 ( -12.769 0.000 -5.874) 14.056 10.047 ( -0.584 0.000 3.301) 3.352 10.202 ( -0.164 0.000 3.745) 3.749 10.461 ( 13.007 0.000 -7.802) 15.167 10.485 ( 2.114 0.000 -0.808) 2.263 10.691 ( -2.530 0.000 3.250) 4.119 10.995 ( -4.132 0.000 -13.030) 13.669 11.101 ( 8.331 0.000 -3.454) 9.018 11.291 ( 4.787 0.000 3.781) 6.100 11.318 ( 0.512 0.000 1.724) 1.799 11.419 ( -2.357 0.000 -0.463) 2.402 11.447 ( -0.314 0.000 0.322) 0.449 11.839 ( 1.543 0.000 2.607) 3.029 11.874 ( -0.201 0.000 0.686) 0.714 11.977 ( 3.920 0.000 -3.734) 5.414 12.019 ( -0.899 0.000 -2.153) 2.333 12.210 ( -7.140 0.000 -4.645) 8.518 12.212 ( -0.051 0.000 0.268) 0.273 12.377 ( 3.704 0.000 -0.787) 3.787 12.696 ( -1.318 0.000 0.860) 1.574 12.825 ( 3.258 0.000 -0.747) 3.343 ======================= Grid point 2 (3/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 0.000 0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.583 ( 0.000 0.000 0.000) 0.000 0.614 ( -0.000 0.000 -0.000) 0.000 0.632 ( 0.000 0.000 0.000) 0.000 0.648 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.697 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 0.940 ( -0.000 0.000 -0.000) 0.000 1.005 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.048 ( -0.000 0.000 -0.000) 0.000 1.096 ( 0.000 0.000 -0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.272 ( -0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 -0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 -0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 -0.000) 0.000 1.546 ( -0.000 0.000 -0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 -0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.778 ( -0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.904 ( -0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 -0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 -0.000) 0.000 2.006 ( 0.000 0.000 -0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.099 ( -0.000 0.000 -0.000) 0.000 2.107 ( 0.000 0.000 -0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 -0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 -0.000) 0.000 2.429 ( -0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 -0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 -0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 -0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 -0.000) 0.000 2.794 ( 0.000 0.000 -0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 -0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.879 ( -0.000 0.000 0.000) 0.000 2.895 ( -0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 -0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 -0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.136 ( -0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.189 ( -0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 -0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.481 ( -0.000 0.000 -0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.563 ( -0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 -0.000) 0.000 3.692 ( -0.000 0.000 -0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 -0.000) 0.000 6.647 ( 0.000 0.000 -0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.874 ( 0.000 0.000 0.000) 0.000 7.060 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 -0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.260 ( 0.000 0.000 0.000) 0.000 7.334 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 7.532 ( 0.000 0.000 0.000) 0.000 7.553 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 0.000 0.000) 0.000 7.891 ( 0.000 0.000 0.000) 0.000 8.334 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 8.411 ( 0.000 0.000 -0.000) 0.000 8.510 ( 0.000 0.000 0.000) 0.000 8.794 ( 0.000 0.000 0.000) 0.000 9.170 ( 0.000 0.000 -0.000) 0.000 9.390 ( 0.000 0.000 -0.000) 0.000 9.442 ( -0.000 0.000 0.000) 0.000 9.587 ( 0.000 0.000 0.000) 0.000 9.644 ( 0.000 0.000 0.000) 0.000 10.014 ( 0.000 0.000 0.000) 0.000 10.213 ( 0.000 0.000 0.000) 0.000 10.512 ( 0.000 0.000 0.000) 0.000 10.667 ( 0.000 0.000 0.000) 0.000 10.706 ( 0.000 0.000 0.000) 0.000 10.787 ( 0.000 0.000 -0.000) 0.000 11.189 ( 0.000 0.000 0.000) 0.000 11.344 ( 0.000 0.000 -0.000) 0.000 11.368 ( 0.000 0.000 0.000) 0.000 11.372 ( 0.000 0.000 0.000) 0.000 11.445 ( 0.000 0.000 0.000) 0.000 11.875 ( 0.000 0.000 0.000) 0.000 11.910 ( 0.000 0.000 0.000) 0.000 11.958 ( 0.000 0.000 -0.000) 0.000 12.036 ( 0.000 0.000 -0.000) 0.000 12.070 ( -0.000 0.000 0.000) 0.000 12.212 ( 0.000 0.000 0.000) 0.000 12.423 ( 0.000 0.000 -0.000) 0.000 12.684 ( 0.000 0.000 0.000) 0.000 12.860 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/30) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.000 11.520 0.000) 11.520 0.320 ( 0.000 16.469 0.000) 16.469 0.436 ( 0.000 17.667 0.000) 17.667 0.615 ( 0.000 -3.138 0.000) 3.138 0.651 ( 0.000 -0.641 0.000) 0.641 0.651 ( 0.000 -0.639 0.000) 0.639 0.810 ( 0.000 2.575 0.000) 2.575 0.842 ( 0.000 -6.280 0.000) 6.280 0.905 ( 0.000 5.356 0.000) 5.356 0.907 ( 0.000 2.045 0.000) 2.045 1.039 ( 0.000 -2.245 0.000) 2.245 1.053 ( 0.000 0.146 0.000) 0.146 1.085 ( 0.000 -5.508 0.000) 5.508 1.122 ( 0.000 -1.126 0.000) 1.126 1.144 ( 0.000 -3.339 0.000) 3.339 1.145 ( 0.000 1.491 0.000) 1.491 1.188 ( 0.000 0.477 0.000) 0.477 1.265 ( 0.000 2.254 0.000) 2.254 1.278 ( 0.000 2.527 0.000) 2.527 1.340 ( 0.000 0.748 0.000) 0.748 1.366 ( 0.000 0.761 0.000) 0.761 1.405 ( 0.000 -1.382 0.000) 1.382 1.467 ( 0.000 -2.455 0.000) 2.455 1.476 ( 0.000 -3.295 0.000) 3.295 1.514 ( 0.000 -0.006 0.000) 0.006 1.518 ( 0.000 -0.279 0.000) 0.279 1.560 ( 0.000 -1.606 0.000) 1.606 1.560 ( 0.000 0.121 0.000) 0.121 1.591 ( 0.000 -0.627 0.000) 0.627 1.598 ( 0.000 -1.081 0.000) 1.081 1.615 ( 0.000 -1.682 0.000) 1.682 1.660 ( 0.000 -0.351 0.000) 0.351 1.678 ( 0.000 -3.371 0.000) 3.371 1.701 ( 0.000 -0.267 0.000) 0.267 1.727 ( 0.000 2.576 0.000) 2.576 1.799 ( 0.000 -0.250 0.000) 0.250 1.805 ( 0.000 0.363 0.000) 0.363 1.833 ( 0.000 -0.059 0.000) 0.059 1.855 ( 0.000 1.175 0.000) 1.175 1.871 ( 0.000 3.514 0.000) 3.514 1.906 ( 0.000 1.622 0.000) 1.622 1.924 ( 0.000 4.093 0.000) 4.093 1.931 ( 0.000 -0.420 0.000) 0.420 1.964 ( 0.000 1.285 0.000) 1.285 2.007 ( 0.000 2.179 0.000) 2.179 2.008 ( 0.000 -2.044 0.000) 2.044 2.031 ( 0.000 -2.188 0.000) 2.188 2.069 ( 0.000 0.040 0.000) 0.040 2.077 ( 0.000 0.912 0.000) 0.912 2.140 ( 0.000 -1.768 0.000) 1.768 2.144 ( 0.000 -2.477 0.000) 2.477 2.171 ( 0.000 1.221 0.000) 1.221 2.175 ( 0.000 -1.836 0.000) 1.836 2.196 ( 0.000 -0.196 0.000) 0.196 2.219 ( 0.000 1.102 0.000) 1.102 2.237 ( 0.000 1.793 0.000) 1.793 2.248 ( 0.000 1.053 0.000) 1.053 2.290 ( 0.000 -0.065 0.000) 0.065 2.324 ( 0.000 -1.842 0.000) 1.842 2.332 ( 0.000 -0.501 0.000) 0.501 2.343 ( 0.000 0.253 0.000) 0.253 2.390 ( 0.000 1.736 0.000) 1.736 2.400 ( 0.000 -0.373 0.000) 0.373 2.417 ( 0.000 -0.463 0.000) 0.463 2.463 ( 0.000 1.439 0.000) 1.439 2.471 ( 0.000 -0.885 0.000) 0.885 2.490 ( 0.000 0.178 0.000) 0.178 2.510 ( 0.000 0.080 0.000) 0.080 2.511 ( 0.000 -0.903 0.000) 0.903 2.541 ( 0.000 -1.975 0.000) 1.975 2.605 ( 0.000 -0.160 0.000) 0.160 2.606 ( 0.000 2.661 0.000) 2.661 2.630 ( 0.000 0.635 0.000) 0.635 2.671 ( 0.000 -4.561 0.000) 4.561 2.690 ( 0.000 4.090 0.000) 4.090 2.692 ( 0.000 4.565 0.000) 4.565 2.719 ( 0.000 0.870 0.000) 0.870 2.731 ( 0.000 -2.326 0.000) 2.326 2.776 ( 0.000 -0.304 0.000) 0.304 2.796 ( 0.000 0.525 0.000) 0.525 2.823 ( 0.000 -1.657 0.000) 1.657 2.869 ( 0.000 3.218 0.000) 3.218 2.875 ( 0.000 -1.498 0.000) 1.498 2.928 ( 0.000 4.082 0.000) 4.082 2.947 ( 0.000 -0.326 0.000) 0.326 2.956 ( 0.000 -0.068 0.000) 0.068 2.990 ( 0.000 0.327 0.000) 0.327 3.007 ( 0.000 -0.236 0.000) 0.236 3.031 ( 0.000 -2.056 0.000) 2.056 3.089 ( 0.000 -1.032 0.000) 1.032 3.092 ( 0.000 -1.320 0.000) 1.320 3.132 ( 0.000 -1.948 0.000) 1.948 3.147 ( 0.000 0.753 0.000) 0.753 3.158 ( 0.000 -1.042 0.000) 1.042 3.171 ( 0.000 0.945 0.000) 0.945 3.236 ( 0.000 1.306 0.000) 1.306 3.285 ( 0.000 -0.021 0.000) 0.021 3.297 ( 0.000 2.621 0.000) 2.621 3.331 ( 0.000 -0.678 0.000) 0.678 3.342 ( 0.000 -2.006 0.000) 2.006 3.409 ( 0.000 -2.500 0.000) 2.500 3.491 ( 0.000 -1.087 0.000) 1.087 3.524 ( 0.000 -7.144 0.000) 7.144 3.595 ( 0.000 -1.549 0.000) 1.549 3.613 ( 0.000 0.865 0.000) 0.865 3.704 ( 0.000 -2.579 0.000) 2.579 3.750 ( 0.000 -1.354 0.000) 1.354 3.788 ( 0.000 2.394 0.000) 2.394 3.812 ( 0.000 -1.516 0.000) 1.516 3.920 ( 0.000 5.956 0.000) 5.956 4.075 ( 0.000 -0.377 0.000) 0.377 4.122 ( 0.000 -2.606 0.000) 2.606 4.212 ( 0.000 -1.640 0.000) 1.640 4.321 ( 0.000 5.299 0.000) 5.299 4.516 ( 0.000 4.099 0.000) 4.099 4.581 ( 0.000 -2.029 0.000) 2.029 4.799 ( 0.000 -4.758 0.000) 4.758 4.824 ( 0.000 -3.431 0.000) 3.431 4.952 ( 0.000 1.985 0.000) 1.985 4.993 ( 0.000 2.635 0.000) 2.635 6.528 ( 0.000 -0.229 0.000) 0.229 6.547 ( 0.000 -0.914 0.000) 0.914 6.592 ( 0.000 2.382 0.000) 2.382 6.630 ( 0.000 1.548 0.000) 1.548 6.820 ( 0.000 -1.152 0.000) 1.152 6.901 ( 0.000 -3.673 0.000) 3.673 6.982 ( 0.000 -5.496 0.000) 5.496 7.048 ( 0.000 -5.347 0.000) 5.347 7.155 ( 0.000 2.084 0.000) 2.084 7.208 ( 0.000 2.223 0.000) 2.223 7.285 ( 0.000 -1.269 0.000) 1.269 7.344 ( 0.000 0.340 0.000) 0.340 7.346 ( 0.000 8.238 0.000) 8.238 7.641 ( 0.000 -5.233 0.000) 5.233 7.674 ( 0.000 1.837 0.000) 1.837 7.925 ( 0.000 -2.725 0.000) 2.725 7.957 ( 0.000 -0.985 0.000) 0.985 7.984 ( 0.000 -0.137 0.000) 0.137 8.025 ( 0.000 10.950 0.000) 10.950 8.104 ( 0.000 3.457 0.000) 3.457 8.335 ( 0.000 1.210 0.000) 1.210 8.355 ( 0.000 -6.767 0.000) 6.767 8.823 ( 0.000 6.004 0.000) 6.004 8.855 ( 0.000 -2.420 0.000) 2.420 9.199 ( 0.000 1.072 0.000) 1.072 9.754 ( 0.000 6.305 0.000) 6.305 9.801 ( 0.000 -3.924 0.000) 3.924 9.875 ( 0.000 -7.867 0.000) 7.867 10.009 ( 0.000 -0.906 0.000) 0.906 10.010 ( 0.000 -1.350 0.000) 1.350 10.133 ( 0.000 -4.924 0.000) 4.924 10.354 ( 0.000 -11.241 0.000) 11.241 10.989 ( 0.000 -0.989 0.000) 0.989 11.056 ( 0.000 -3.510 0.000) 3.510 11.082 ( 0.000 6.760 0.000) 6.760 11.170 ( 0.000 3.101 0.000) 3.101 11.405 ( 0.000 -0.152 0.000) 0.152 11.469 ( 0.000 1.976 0.000) 1.976 11.506 ( 0.000 1.211 0.000) 1.211 11.603 ( 0.000 2.629 0.000) 2.629 11.838 ( 0.000 0.649 0.000) 0.649 11.914 ( 0.000 -1.218 0.000) 1.218 12.056 ( 0.000 1.646 0.000) 1.646 12.178 ( 0.000 2.829 0.000) 2.829 12.223 ( 0.000 7.629 0.000) 7.629 12.738 ( 0.000 2.741 0.000) 2.741 12.772 ( 0.000 -1.278 0.000) 1.278 12.924 ( 0.000 -3.785 0.000) 3.785 ======================= Grid point 6 (5/30) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 4.621 6.413 9.216) 12.141 0.437 ( 9.964 7.823 3.054) 13.031 0.525 ( 2.608 2.280 0.837) 3.564 0.549 ( -3.988 0.610 -0.911) 4.137 0.644 ( 1.398 0.529 -1.425) 2.065 0.711 ( -2.030 1.558 -1.904) 3.189 0.773 ( -2.170 0.517 0.671) 2.329 0.825 ( -1.478 4.337 1.208) 4.739 0.865 ( -0.625 -4.533 1.757) 4.902 0.934 ( -1.044 -1.180 -2.254) 2.750 1.009 ( -2.518 -2.621 0.909) 3.747 1.033 ( -1.085 -2.875 -3.378) 4.567 1.059 ( -4.654 -1.757 -1.677) 5.250 1.075 ( 1.771 0.797 1.078) 2.221 1.111 ( -3.438 -0.453 1.614) 3.825 1.121 ( -0.113 -0.089 -1.534) 1.541 1.188 ( -0.833 -2.980 1.244) 3.335 1.236 ( -1.616 1.847 -0.187) 2.461 1.271 ( -3.186 3.351 0.274) 4.632 1.278 ( -1.762 0.030 -1.024) 2.038 1.342 ( -1.215 1.027 -1.431) 2.140 1.355 ( -1.878 -0.348 -0.107) 1.913 1.411 ( -1.725 -0.686 0.068) 1.858 1.444 ( -0.587 -2.432 0.249) 2.514 1.483 ( -2.339 -1.244 -0.835) 2.778 1.489 ( -1.150 -1.325 -0.425) 1.805 1.500 ( 0.182 -0.885 -0.573) 1.070 1.557 ( -0.378 1.369 -1.549) 2.101 1.593 ( -2.902 0.393 0.688) 3.008 1.604 ( -3.052 0.566 0.531) 3.149 1.643 ( -1.126 -0.198 0.354) 1.197 1.680 ( -0.118 -0.589 1.268) 1.403 1.698 ( 0.764 -0.342 1.634) 1.836 1.714 ( 3.198 -0.851 0.516) 3.349 1.729 ( 2.035 -0.882 -0.578) 2.292 1.767 ( -1.291 -0.718 0.389) 1.528 1.778 ( 0.007 -1.929 -0.327) 1.956 1.806 ( -0.981 4.370 -1.414) 4.697 1.861 ( -1.962 0.798 -2.747) 3.469 1.882 ( -4.780 0.627 -2.210) 5.304 1.896 ( 0.903 1.436 0.237) 1.713 1.918 ( -1.044 0.394 1.276) 1.695 1.930 ( 0.220 1.045 2.210) 2.454 1.969 ( 0.084 2.830 -0.282) 2.845 1.989 ( -1.297 0.180 -0.044) 1.311 2.000 ( -1.275 -0.114 0.716) 1.467 2.036 ( 1.182 0.062 -1.334) 1.784 2.051 ( -1.343 0.591 -1.830) 2.345 2.082 ( 0.565 -0.740 -0.618) 1.118 2.093 ( -0.903 -1.501 0.523) 1.828 2.115 ( -0.868 1.826 1.064) 2.285 2.152 ( 0.919 -1.227 0.737) 1.701 2.183 ( 0.404 -0.400 -0.002) 0.569 2.194 ( -1.741 1.614 0.997) 2.575 2.220 ( -0.114 -2.737 0.423) 2.772 2.240 ( 0.002 0.697 -1.514) 1.666 2.268 ( -3.530 3.230 2.383) 5.345 2.296 ( -2.149 0.474 -1.160) 2.488 2.310 ( 0.963 0.973 1.280) 1.874 2.316 ( 1.193 1.266 0.176) 1.749 2.333 ( -1.969 1.834 2.681) 3.799 2.366 ( -0.991 -0.930 -1.167) 1.791 2.395 ( 3.930 0.354 1.485) 4.216 2.435 ( 0.869 -0.783 -1.191) 1.670 2.448 ( 2.508 -0.855 -1.126) 2.879 2.460 ( -2.590 2.286 -0.262) 3.465 2.478 ( -0.944 0.916 0.364) 1.365 2.492 ( 0.034 -0.711 -0.632) 0.952 2.538 ( -1.284 2.163 -0.373) 2.543 2.562 ( 0.800 1.778 -2.480) 3.154 2.581 ( -0.481 1.409 0.400) 1.542 2.607 ( 4.377 -1.887 -1.156) 4.905 2.634 ( -0.713 -0.064 2.648) 2.743 2.671 ( 0.143 3.574 0.398) 3.598 2.709 ( 1.790 -2.215 -0.896) 2.985 2.721 ( -1.543 0.411 -2.836) 3.255 2.736 ( -0.436 3.096 1.097) 3.314 2.761 ( 2.353 0.129 2.841) 3.691 2.794 ( 2.485 -1.024 -2.671) 3.789 2.832 ( -0.796 -2.386 4.197) 4.893 2.842 ( 0.558 -0.707 -1.613) 1.848 2.861 ( 0.641 1.806 -1.156) 2.238 2.872 ( -0.218 1.676 1.248) 2.101 2.902 ( -0.605 -2.993 2.515) 3.956 2.922 ( -0.857 -0.444 -4.953) 5.046 2.956 ( 0.120 -0.007 0.980) 0.987 2.995 ( 1.448 -0.234 0.578) 1.576 3.021 ( 1.250 0.444 -1.246) 1.820 3.063 ( -2.874 -2.720 0.578) 3.999 3.067 ( -0.436 -0.796 -0.174) 0.924 3.109 ( 1.856 -3.814 0.954) 4.347 3.128 ( -0.592 -2.303 -2.405) 3.382 3.145 ( 1.643 -1.013 1.181) 2.263 3.176 ( 2.122 -0.238 -1.133) 2.417 3.179 ( -0.181 -0.418 -0.001) 0.455 3.215 ( -0.999 2.841 -1.843) 3.531 3.279 ( -2.913 -0.383 0.376) 2.962 3.327 ( 2.521 -0.025 0.612) 2.595 3.338 ( 1.136 -4.016 -1.177) 4.337 3.388 ( -0.716 -0.924 0.911) 1.482 3.406 ( 1.204 -1.810 1.702) 2.761 3.488 ( -0.518 -3.666 -1.313) 3.928 3.507 ( 0.929 -1.508 -0.575) 1.862 3.560 ( -3.217 -3.174 -0.883) 4.605 3.628 ( 0.504 -0.626 0.915) 1.218 3.669 ( -0.492 1.389 1.746) 2.284 3.734 ( -0.203 2.045 -1.376) 2.473 3.816 ( -0.497 1.328 0.819) 1.638 3.879 ( 1.079 0.103 1.528) 1.873 3.964 ( 4.282 1.939 3.197) 5.685 4.064 ( -1.004 -1.193 1.128) 1.924 4.121 ( -0.112 -3.680 1.102) 3.843 4.225 ( -0.399 -0.125 3.712) 3.736 4.300 ( -0.689 4.781 -3.309) 5.855 4.508 ( -0.132 3.681 -1.033) 3.825 4.586 ( 1.047 -3.745 -1.756) 4.267 4.803 ( 0.582 -4.899 -0.774) 4.994 4.825 ( -0.414 -4.118 0.120) 4.141 4.969 ( 1.623 3.147 -0.124) 3.543 5.015 ( 1.488 3.477 0.525) 3.818 6.517 ( 0.087 -0.227 2.334) 2.347 6.552 ( -0.360 -0.128 1.824) 1.863 6.623 ( 0.266 -0.223 1.557) 1.596 6.711 ( -0.386 2.762 3.069) 4.147 6.765 ( -0.885 -5.335 -1.636) 5.650 6.843 ( 1.028 -0.453 3.998) 4.153 7.003 ( 0.735 -1.248 -0.436) 1.512 7.042 ( -0.407 -3.839 2.472) 4.584 7.163 ( -0.325 2.985 -3.781) 4.829 7.198 ( 0.529 1.759 -1.541) 2.397 7.329 ( -0.782 0.647 8.042) 8.105 7.357 ( 2.848 0.205 0.987) 3.021 7.437 ( 3.694 2.667 1.272) 4.731 7.516 ( -11.284 4.974 -8.331) 14.882 7.577 ( -7.811 3.488 -2.104) 8.809 7.667 ( -1.595 -5.409 -1.915) 5.955 7.857 ( -6.185 9.220 1.618) 11.219 7.952 ( -2.021 3.885 -0.490) 4.407 8.134 ( 8.333 0.870 5.156) 9.837 8.232 ( 6.950 1.496 5.027) 8.707 8.463 ( 4.605 -0.533 0.626) 4.678 8.535 ( 8.045 -12.961 -2.874) 15.523 8.690 ( -8.059 1.664 3.506) 8.945 9.055 ( 9.783 4.825 -2.548) 11.202 9.185 ( 5.578 -9.862 -7.499) 13.588 9.469 ( -9.513 1.060 4.475) 10.566 9.706 ( -10.286 -8.592 -2.654) 13.662 9.789 ( -14.074 -3.222 1.220) 14.489 9.939 ( 1.713 -5.977 -1.373) 6.367 10.256 ( 9.191 -1.372 -0.880) 9.334 10.448 ( 15.990 -0.663 3.212) 16.323 10.461 ( 3.760 -2.581 0.881) 4.645 10.764 ( -5.361 5.748 -1.355) 7.976 10.983 ( -3.123 4.828 -3.302) 6.630 11.171 ( 0.091 0.363 -2.763) 2.788 11.246 ( 3.943 -5.537 1.587) 6.980 11.340 ( 0.832 3.105 -2.432) 4.030 11.467 ( -0.696 2.811 -2.210) 3.643 11.475 ( -1.348 2.240 -0.445) 2.652 11.693 ( 1.773 -9.132 0.849) 9.341 11.866 ( 2.491 2.350 1.984) 3.958 11.963 ( 3.405 -1.605 -0.334) 3.779 12.117 ( 0.870 1.126 -0.881) 1.673 12.193 ( 0.998 11.181 2.490) 11.499 12.211 ( 0.886 -0.540 0.140) 1.047 12.610 ( -13.987 9.067 -6.404) 17.857 12.713 ( -1.860 1.652 0.117) 2.491 12.806 ( 2.199 -2.195 0.087) 3.108 ======================= Grid point 7 (6/30) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 -0.756 0.000) 0.756 0.494 ( 0.000 -2.526 0.000) 2.526 0.561 ( 0.000 -4.027 0.000) 4.027 0.624 ( 0.000 2.557 -0.000) 2.557 0.638 ( 0.000 5.057 -0.000) 5.057 0.639 ( -0.000 2.831 0.000) 2.831 0.735 ( 0.000 7.698 0.000) 7.698 0.763 ( -0.000 2.710 -0.000) 2.710 0.876 ( 0.000 -4.961 0.000) 4.961 0.891 ( -0.000 -3.424 -0.000) 3.424 0.929 ( 0.000 -6.900 0.000) 6.900 1.004 ( 0.000 -2.835 0.000) 2.835 1.035 ( -0.000 -2.953 -0.000) 2.953 1.050 ( 0.000 -2.374 0.000) 2.374 1.095 ( 0.000 -1.696 0.000) 1.696 1.140 ( -0.000 -0.277 0.000) 0.277 1.183 ( 0.000 -0.238 0.000) 0.238 1.197 ( -0.000 -4.846 0.000) 4.846 1.238 ( 0.000 0.094 0.000) 0.094 1.254 ( 0.000 2.153 0.000) 2.153 1.354 ( 0.000 5.795 0.000) 5.795 1.391 ( 0.000 1.038 -0.000) 1.038 1.393 ( -0.000 -0.381 0.000) 0.381 1.434 ( 0.000 1.667 0.000) 1.667 1.482 ( -0.000 1.431 0.000) 1.431 1.483 ( 0.000 -0.943 0.000) 0.943 1.496 ( 0.000 -4.674 0.000) 4.674 1.534 ( 0.000 -2.130 0.000) 2.130 1.551 ( 0.000 2.246 -0.000) 2.246 1.552 ( -0.000 1.905 0.000) 1.905 1.612 ( 0.000 2.591 0.000) 2.591 1.665 ( 0.000 0.065 -0.000) 0.065 1.714 ( 0.000 -0.155 -0.000) 0.155 1.736 ( 0.000 0.100 0.000) 0.100 1.766 ( 0.000 1.020 0.000) 1.020 1.772 ( 0.000 -2.845 -0.000) 2.845 1.782 ( 0.000 -2.622 0.000) 2.622 1.787 ( 0.000 -0.158 0.000) 0.158 1.814 ( 0.000 -0.045 0.000) 0.045 1.832 ( 0.000 -3.045 0.000) 3.045 1.867 ( -0.000 0.437 -0.000) 0.437 1.894 ( 0.000 1.727 0.000) 1.727 1.927 ( 0.000 1.742 0.000) 1.742 1.935 ( 0.000 4.619 0.000) 4.619 1.972 ( 0.000 0.767 0.000) 0.767 2.019 ( 0.000 0.077 0.000) 0.077 2.044 ( 0.000 -2.334 0.000) 2.334 2.059 ( 0.000 2.236 -0.000) 2.236 2.063 ( 0.000 3.184 0.000) 3.184 2.090 ( -0.000 -2.102 0.000) 2.102 2.105 ( 0.000 -0.143 0.000) 0.143 2.153 ( -0.000 3.606 0.000) 3.606 2.166 ( 0.000 2.957 -0.000) 2.957 2.200 ( 0.000 2.161 0.000) 2.161 2.229 ( 0.000 1.094 0.000) 1.094 2.250 ( 0.000 -1.161 0.000) 1.161 2.265 ( 0.000 0.786 0.000) 0.786 2.272 ( 0.000 0.591 0.000) 0.591 2.280 ( 0.000 0.044 -0.000) 0.044 2.319 ( 0.000 3.481 0.000) 3.481 2.324 ( 0.000 -3.017 0.000) 3.017 2.395 ( 0.000 1.423 0.000) 1.423 2.409 ( 0.000 1.310 0.000) 1.310 2.441 ( -0.000 4.280 0.000) 4.280 2.454 ( 0.000 -0.271 0.000) 0.271 2.476 ( 0.000 -0.720 -0.000) 0.720 2.495 ( 0.000 -0.060 -0.000) 0.060 2.497 ( 0.000 -0.331 0.000) 0.331 2.533 ( -0.000 4.141 0.000) 4.141 2.541 ( 0.000 0.908 0.000) 0.908 2.607 ( 0.000 -0.847 0.000) 0.847 2.639 ( 0.000 -0.779 0.000) 0.779 2.640 ( 0.000 1.503 -0.000) 1.503 2.661 ( 0.000 1.819 -0.000) 1.819 2.677 ( 0.000 -0.498 0.000) 0.498 2.716 ( 0.000 -3.179 0.000) 3.179 2.721 ( -0.000 5.097 -0.000) 5.097 2.811 ( 0.000 -3.369 0.000) 3.369 2.826 ( 0.000 -2.823 -0.000) 2.823 2.831 ( -0.000 0.713 0.000) 0.713 2.842 ( 0.000 -1.697 0.000) 1.697 2.865 ( 0.000 1.552 0.000) 1.552 2.875 ( 0.000 1.482 0.000) 1.482 2.883 ( 0.000 -0.135 0.000) 0.135 2.911 ( 0.000 1.284 0.000) 1.284 2.950 ( 0.000 -5.791 0.000) 5.791 2.995 ( 0.000 0.840 0.000) 0.840 3.033 ( 0.000 -0.614 0.000) 0.614 3.057 ( 0.000 -1.844 0.000) 1.844 3.090 ( 0.000 -0.482 0.000) 0.482 3.096 ( 0.000 -2.931 0.000) 2.931 3.126 ( 0.000 -3.975 0.000) 3.975 3.142 ( 0.000 -2.662 0.000) 2.662 3.179 ( 0.000 -0.846 0.000) 0.846 3.192 ( 0.000 1.050 0.000) 1.050 3.215 ( 0.000 0.879 0.000) 0.879 3.252 ( 0.000 -2.384 -0.000) 2.384 3.328 ( 0.000 0.053 -0.000) 0.053 3.360 ( 0.000 -1.708 0.000) 1.708 3.371 ( 0.000 -2.469 0.000) 2.469 3.435 ( 0.000 -2.594 0.000) 2.594 3.467 ( 0.000 -0.959 0.000) 0.959 3.505 ( 0.000 -2.870 0.000) 2.870 3.544 ( 0.000 -2.168 0.000) 2.168 3.642 ( 0.000 2.683 0.000) 2.683 3.659 ( 0.000 -0.882 0.000) 0.882 3.763 ( -0.000 5.894 0.000) 5.894 3.769 ( 0.000 5.740 0.000) 5.740 3.899 ( 0.000 -3.153 0.000) 3.153 4.043 ( 0.000 -0.134 0.000) 0.134 4.058 ( 0.000 -3.448 0.000) 3.448 4.131 ( 0.000 -3.879 0.000) 3.879 4.238 ( 0.000 6.488 0.000) 6.488 4.266 ( 0.000 0.422 -0.000) 0.422 4.502 ( 0.000 3.664 0.000) 3.664 4.592 ( 0.000 -5.942 0.000) 5.942 4.807 ( 0.000 -4.265 0.000) 4.265 4.816 ( 0.000 -4.545 0.000) 4.545 4.992 ( 0.000 3.475 0.000) 3.475 5.036 ( 0.000 4.169 0.000) 4.169 6.540 ( 0.000 0.320 0.000) 0.320 6.571 ( 0.000 -2.619 0.000) 2.619 6.628 ( 0.000 -1.081 0.000) 1.081 6.649 ( 0.000 -1.343 0.000) 1.343 6.800 ( 0.000 3.090 0.000) 3.090 6.883 ( 0.000 0.769 0.000) 0.769 7.042 ( 0.000 -1.762 0.000) 1.762 7.049 ( 0.000 -3.414 0.000) 3.414 7.152 ( -0.000 1.803 -0.000) 1.803 7.193 ( 0.000 3.352 -0.000) 3.352 7.273 ( 0.000 -0.244 0.000) 0.244 7.368 ( 0.000 1.641 0.000) 1.641 7.433 ( 0.000 3.295 -0.000) 3.295 7.454 ( 0.000 -1.852 0.000) 1.852 7.514 ( 0.000 -1.472 0.000) 1.472 7.633 ( 0.000 1.320 0.000) 1.320 7.800 ( 0.000 9.416 0.000) 9.416 7.930 ( 0.000 4.296 0.000) 4.296 8.281 ( 0.000 -3.824 0.000) 3.824 8.396 ( 0.000 0.945 0.000) 0.945 8.416 ( 0.000 0.379 -0.000) 0.379 8.606 ( -0.000 8.364 0.000) 8.364 8.619 ( 0.000 -14.383 -0.000) 14.383 9.213 ( 0.000 0.419 -0.000) 0.419 9.237 ( 0.000 -14.427 -0.000) 14.427 9.380 ( -0.000 -2.520 0.000) 2.520 9.529 ( 0.000 -3.603 0.000) 3.603 9.616 ( 0.000 -0.215 0.000) 0.215 9.957 ( 0.000 -5.875 0.000) 5.875 10.370 ( 0.000 13.702 0.000) 13.702 10.390 ( -0.000 -11.583 0.000) 11.583 10.704 ( 0.000 3.494 0.000) 3.494 10.787 ( 0.000 -0.011 0.000) 0.011 10.859 ( 0.000 12.471 0.000) 12.471 11.153 ( 0.000 -5.203 0.000) 5.203 11.286 ( 0.000 -3.689 0.000) 3.689 11.392 ( 0.000 4.287 0.000) 4.287 11.400 ( -0.000 -1.489 0.000) 1.489 11.477 ( 0.000 2.185 0.000) 2.185 11.703 ( 0.000 -10.396 0.000) 10.396 11.928 ( 0.000 1.448 0.000) 1.448 11.996 ( 0.000 -0.192 0.000) 0.192 12.084 ( 0.000 7.184 0.000) 7.184 12.197 ( 0.000 3.557 0.000) 3.557 12.261 ( 0.000 9.940 0.000) 9.940 12.436 ( 0.000 0.061 0.000) 0.061 12.690 ( 0.000 0.736 0.000) 0.736 12.833 ( 0.000 -2.801 0.000) 2.801 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 7.698 0.000) 7.698 0.517 ( 0.000 -3.127 0.000) 3.127 0.557 ( 0.000 2.577 0.000) 2.577 0.569 ( 0.000 -1.835 0.000) 1.835 0.652 ( 0.000 8.392 0.000) 8.392 0.743 ( 0.000 5.689 0.000) 5.689 0.831 ( 0.000 3.964 0.000) 3.964 0.863 ( 0.000 -3.471 0.000) 3.471 0.894 ( 0.000 -4.573 0.000) 4.573 0.920 ( 0.000 -4.298 0.000) 4.298 0.997 ( 0.000 -3.279 0.000) 3.279 1.010 ( 0.000 -3.285 0.000) 3.285 1.063 ( 0.000 9.018 0.000) 9.018 1.109 ( 0.000 0.007 0.000) 0.007 1.123 ( 0.000 2.609 0.000) 2.609 1.194 ( 0.000 3.481 0.000) 3.481 1.198 ( 0.000 -0.408 0.000) 0.408 1.287 ( 0.000 -4.467 0.000) 4.467 1.304 ( 0.000 0.462 0.000) 0.462 1.340 ( 0.000 4.302 0.000) 4.302 1.358 ( 0.000 -2.660 0.000) 2.660 1.403 ( 0.000 1.293 0.000) 1.293 1.423 ( 0.000 -1.135 0.000) 1.135 1.440 ( 0.000 -2.527 0.000) 2.527 1.469 ( 0.000 -1.883 0.000) 1.883 1.497 ( 0.000 -2.126 0.000) 2.126 1.514 ( 0.000 -2.650 0.000) 2.650 1.518 ( 0.000 -2.463 0.000) 2.463 1.599 ( 0.000 1.168 0.000) 1.168 1.614 ( 0.000 1.708 0.000) 1.708 1.617 ( 0.000 2.564 0.000) 2.564 1.634 ( 0.000 -1.203 0.000) 1.203 1.706 ( 0.000 -0.308 0.000) 0.308 1.707 ( 0.000 3.136 0.000) 3.136 1.741 ( 0.000 -3.432 0.000) 3.432 1.762 ( 0.000 -2.451 0.000) 2.451 1.780 ( 0.000 -1.910 0.000) 1.910 1.804 ( 0.000 -2.833 0.000) 2.833 1.863 ( 0.000 6.713 0.000) 6.713 1.927 ( 0.000 1.164 0.000) 1.164 1.945 ( 0.000 -0.042 0.000) 0.042 1.952 ( 0.000 -1.061 0.000) 1.061 1.959 ( 0.000 2.398 0.000) 2.398 1.977 ( 0.000 0.164 0.000) 0.164 2.011 ( 0.000 0.364 0.000) 0.364 2.019 ( 0.000 0.115 0.000) 0.115 2.054 ( 0.000 1.406 0.000) 1.406 2.085 ( 0.000 -1.267 0.000) 1.267 2.097 ( 0.000 2.668 0.000) 2.668 2.121 ( 0.000 1.232 0.000) 1.232 2.146 ( 0.000 -0.075 0.000) 0.075 2.148 ( 0.000 1.550 0.000) 1.550 2.180 ( 0.000 0.066 0.000) 0.066 2.196 ( 0.000 -1.050 0.000) 1.050 2.225 ( 0.000 -0.375 0.000) 0.375 2.237 ( 0.000 -2.025 0.000) 2.025 2.252 ( 0.000 -1.384 0.000) 1.384 2.252 ( 0.000 -3.195 0.000) 3.195 2.272 ( 0.000 1.371 0.000) 1.371 2.304 ( 0.000 -0.786 0.000) 0.786 2.364 ( 0.000 2.210 0.000) 2.210 2.393 ( 0.000 0.247 0.000) 0.247 2.407 ( 0.000 0.335 0.000) 0.335 2.431 ( 0.000 -1.835 0.000) 1.835 2.460 ( 0.000 -0.280 0.000) 0.280 2.468 ( 0.000 -1.657 0.000) 1.657 2.496 ( 0.000 -0.486 0.000) 0.486 2.497 ( 0.000 -1.492 0.000) 1.492 2.527 ( 0.000 1.406 0.000) 1.406 2.560 ( 0.000 -2.862 0.000) 2.862 2.567 ( 0.000 6.156 0.000) 6.156 2.632 ( 0.000 1.365 0.000) 1.365 2.642 ( 0.000 0.025 0.000) 0.025 2.672 ( 0.000 2.156 0.000) 2.156 2.675 ( 0.000 -2.293 0.000) 2.293 2.708 ( 0.000 0.534 0.000) 0.534 2.717 ( 0.000 -1.360 0.000) 1.360 2.759 ( 0.000 -3.200 0.000) 3.200 2.794 ( 0.000 4.536 0.000) 4.536 2.825 ( 0.000 2.485 0.000) 2.485 2.847 ( 0.000 3.260 0.000) 3.260 2.858 ( 0.000 -0.267 0.000) 0.267 2.931 ( 0.000 -1.302 0.000) 1.302 2.934 ( 0.000 -2.745 0.000) 2.745 2.944 ( 0.000 0.353 0.000) 0.353 2.954 ( 0.000 0.560 0.000) 0.560 2.988 ( 0.000 1.876 0.000) 1.876 3.000 ( 0.000 1.100 0.000) 1.100 3.034 ( 0.000 2.109 0.000) 2.109 3.068 ( 0.000 -1.450 0.000) 1.450 3.069 ( 0.000 -1.553 0.000) 1.553 3.097 ( 0.000 -3.154 0.000) 3.154 3.126 ( 0.000 -2.136 0.000) 2.136 3.128 ( 0.000 -1.213 0.000) 1.213 3.210 ( 0.000 3.110 0.000) 3.110 3.257 ( 0.000 -1.126 0.000) 1.126 3.271 ( 0.000 2.248 0.000) 2.248 3.293 ( 0.000 0.065 0.000) 0.065 3.333 ( 0.000 -1.179 0.000) 1.179 3.334 ( 0.000 -1.554 0.000) 1.554 3.363 ( 0.000 -1.295 0.000) 1.295 3.390 ( 0.000 -5.188 0.000) 5.188 3.519 ( 0.000 3.373 0.000) 3.373 3.575 ( 0.000 -1.970 0.000) 1.970 3.637 ( 0.000 1.872 0.000) 1.872 3.671 ( 0.000 -1.078 0.000) 1.078 3.721 ( 0.000 -0.315 0.000) 0.315 3.760 ( 0.000 -3.169 0.000) 3.169 3.858 ( 0.000 4.659 0.000) 4.659 3.951 ( 0.000 -3.595 0.000) 3.595 4.043 ( 0.000 0.010 0.000) 0.010 4.074 ( 0.000 -2.382 0.000) 2.382 4.300 ( 0.000 8.685 0.000) 8.685 4.415 ( 0.000 1.890 0.000) 1.890 4.505 ( 0.000 -3.660 0.000) 3.660 4.539 ( 0.000 -1.986 0.000) 1.986 4.752 ( 0.000 -0.275 0.000) 0.275 4.770 ( 0.000 -1.978 0.000) 1.978 4.990 ( 0.000 1.939 0.000) 1.939 5.014 ( 0.000 -0.312 0.000) 0.312 6.529 ( 0.000 0.205 0.000) 0.205 6.535 ( 0.000 -0.426 0.000) 0.426 6.642 ( 0.000 2.598 0.000) 2.598 6.657 ( 0.000 1.035 0.000) 1.035 6.786 ( 0.000 -1.640 0.000) 1.640 6.812 ( 0.000 -4.538 0.000) 4.538 6.935 ( 0.000 0.195 0.000) 0.195 6.968 ( 0.000 -3.053 0.000) 3.053 7.202 ( 0.000 2.794 0.000) 2.794 7.252 ( 0.000 -2.364 0.000) 2.364 7.261 ( 0.000 3.287 0.000) 3.287 7.320 ( 0.000 -2.660 0.000) 2.660 7.471 ( 0.000 4.941 0.000) 4.941 7.548 ( 0.000 -4.006 0.000) 4.006 7.751 ( 0.000 5.117 0.000) 5.117 7.849 ( 0.000 -5.043 0.000) 5.043 7.953 ( 0.000 0.524 0.000) 0.524 7.971 ( 0.000 -1.155 0.000) 1.155 8.176 ( 0.000 3.665 0.000) 3.665 8.209 ( 0.000 5.281 0.000) 5.281 8.267 ( 0.000 0.023 0.000) 0.023 8.342 ( 0.000 -1.763 0.000) 1.763 8.814 ( 0.000 -0.730 0.000) 0.730 8.845 ( 0.000 -2.630 0.000) 2.630 9.323 ( 0.000 11.660 0.000) 11.660 9.578 ( 0.000 -14.542 0.000) 14.542 9.852 ( 0.000 1.108 0.000) 1.108 9.857 ( 0.000 2.522 0.000) 2.522 9.999 ( 0.000 0.189 0.000) 0.189 10.001 ( 0.000 1.524 0.000) 1.524 10.050 ( 0.000 -2.202 0.000) 2.202 10.145 ( 0.000 -9.611 0.000) 9.611 10.976 ( 0.000 -0.041 0.000) 0.041 10.997 ( 0.000 -2.370 0.000) 2.370 11.193 ( 0.000 3.759 0.000) 3.759 11.214 ( 0.000 1.089 0.000) 1.089 11.443 ( 0.000 3.524 0.000) 3.524 11.497 ( 0.000 -1.048 0.000) 1.048 11.529 ( 0.000 2.665 0.000) 2.665 11.588 ( 0.000 -2.909 0.000) 2.909 11.860 ( 0.000 1.464 0.000) 1.464 11.888 ( 0.000 -1.492 0.000) 1.492 12.095 ( 0.000 2.586 0.000) 2.586 12.148 ( 0.000 -2.764 0.000) 2.764 12.476 ( 0.000 14.269 0.000) 14.269 12.694 ( 0.000 -8.140 0.000) 8.140 12.796 ( 0.000 3.047 0.000) 3.047 12.850 ( 0.000 -3.205 0.000) 3.205 ======================= Grid point 11 (8/30) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 1.124 5.739 2.575) 6.390 0.504 ( -2.302 -1.335 -1.452) 3.031 0.531 ( -3.659 -0.178 0.887) 3.769 0.575 ( 2.128 -1.290 4.737) 5.351 0.672 ( 2.183 7.717 2.266) 8.334 0.751 ( 1.630 4.626 -4.134) 6.414 0.811 ( -1.332 0.281 -1.394) 1.948 0.844 ( -3.961 -3.308 3.673) 6.334 0.869 ( -2.865 2.152 -0.933) 3.703 0.906 ( -0.293 -3.510 -1.881) 3.993 0.924 ( -3.063 -2.746 0.569) 4.153 0.935 ( 0.124 -5.566 -6.007) 8.190 1.066 ( -6.717 1.615 0.802) 6.955 1.093 ( -4.486 0.697 -0.974) 4.644 1.115 ( -3.947 0.071 -0.446) 3.973 1.133 ( -2.264 0.550 -2.829) 3.665 1.182 ( -1.737 2.996 0.938) 3.587 1.236 ( -2.623 -1.683 0.903) 3.244 1.285 ( -1.005 2.832 1.029) 3.176 1.326 ( -3.435 0.359 0.384) 3.475 1.337 ( -0.146 0.569 -1.608) 1.712 1.362 ( -0.777 -1.424 -0.229) 1.638 1.376 ( -1.095 -2.840 2.230) 3.773 1.404 ( -0.679 -1.224 1.337) 1.936 1.448 ( -0.927 0.561 2.946) 3.139 1.461 ( -1.527 0.457 0.820) 1.792 1.495 ( -1.774 -1.325 0.222) 2.226 1.511 ( -0.286 -4.333 0.441) 4.365 1.588 ( 2.469 -1.066 -0.844) 2.819 1.605 ( 0.765 -3.136 -2.251) 3.935 1.660 ( 0.898 1.874 -0.103) 2.081 1.676 ( 0.223 1.308 0.363) 1.375 1.703 ( -1.733 1.233 3.790) 4.346 1.714 ( -2.463 0.852 0.644) 2.685 1.732 ( 1.375 -0.189 1.006) 1.714 1.747 ( 0.222 -0.918 -1.535) 1.802 1.767 ( 0.677 2.522 -0.891) 2.759 1.848 ( -2.882 -2.803 0.344) 4.035 1.885 ( -2.076 0.666 -0.607) 2.263 1.893 ( -0.421 0.112 -0.170) 0.468 1.927 ( -0.035 1.999 -2.044) 2.859 1.937 ( -2.498 1.230 -1.576) 3.199 1.964 ( 1.977 1.986 0.401) 2.831 1.981 ( -0.705 3.090 -0.037) 3.169 2.004 ( 0.707 -0.133 -0.083) 0.724 2.021 ( -1.795 -1.357 -0.942) 2.440 2.041 ( -0.778 1.009 -1.428) 1.914 2.063 ( -1.108 0.356 -0.573) 1.297 2.074 ( 0.901 -0.444 -0.698) 1.223 2.089 ( -1.415 -0.143 -0.723) 1.596 2.111 ( 0.119 -0.312 -0.534) 0.630 2.149 ( -1.580 2.673 1.121) 3.301 2.171 ( 0.639 -1.726 -0.277) 1.861 2.193 ( 0.332 -1.412 0.237) 1.470 2.214 ( 1.741 1.683 0.521) 2.476 2.254 ( -0.389 0.816 -0.448) 1.009 2.276 ( 1.867 -1.368 0.512) 2.370 2.297 ( 1.590 -0.427 -1.050) 1.953 2.316 ( -2.276 1.495 0.674) 2.806 2.334 ( 0.736 -0.128 1.918) 2.058 2.337 ( -1.066 -1.667 1.336) 2.388 2.374 ( -1.320 1.428 -0.069) 1.946 2.382 ( -1.089 -3.004 1.150) 3.396 2.424 ( 1.637 -2.059 0.546) 2.686 2.458 ( 4.437 2.696 1.277) 5.347 2.471 ( 0.482 -0.684 0.529) 0.990 2.495 ( 0.626 2.374 0.208) 2.463 2.516 ( 0.940 1.879 -0.228) 2.113 2.555 ( 2.172 1.018 0.381) 2.429 2.584 ( 1.539 0.151 0.452) 1.611 2.589 ( -0.141 0.011 -0.833) 0.845 2.598 ( 3.171 -2.590 0.344) 4.109 2.646 ( -0.105 0.180 -1.776) 1.788 2.649 ( 0.573 0.468 -1.520) 1.691 2.712 ( 2.212 -0.898 -1.987) 3.106 2.730 ( -0.998 -1.109 -1.192) 1.910 2.756 ( -1.513 1.676 -1.573) 2.752 2.783 ( -0.391 -0.982 -0.381) 1.124 2.812 ( 0.193 2.691 2.765) 3.863 2.827 ( -1.077 3.583 -0.894) 3.847 2.849 ( 2.546 0.482 2.039) 3.298 2.863 ( -2.152 1.757 1.983) 3.414 2.890 ( -1.737 -1.025 -1.345) 2.425 2.921 ( 1.812 1.249 -0.302) 2.222 2.936 ( -0.507 1.854 -0.710) 2.049 2.959 ( -2.949 -1.899 -2.360) 4.228 2.971 ( -0.295 2.114 -0.074) 2.136 3.007 ( -0.401 -1.637 -0.953) 1.936 3.034 ( 0.404 -0.179 0.060) 0.446 3.050 ( 0.128 -1.362 0.749) 1.559 3.059 ( -0.716 -3.266 1.002) 3.490 3.072 ( 0.499 -1.181 -0.661) 1.442 3.117 ( -1.497 -1.771 -1.124) 2.577 3.136 ( 0.511 -3.378 0.019) 3.417 3.206 ( 0.175 2.673 -2.452) 3.631 3.232 ( -3.033 -1.662 2.056) 4.023 3.277 ( 1.071 -0.304 2.030) 2.315 3.285 ( -1.272 1.317 -0.080) 1.833 3.304 ( 1.362 -2.405 1.244) 3.031 3.341 ( -1.523 -3.398 -0.641) 3.778 3.401 ( 1.870 1.729 1.763) 3.097 3.437 ( 2.562 -1.841 -2.694) 4.149 3.483 ( -1.332 -0.096 -1.723) 2.180 3.515 ( -2.811 -2.451 -1.102) 3.889 3.640 ( 0.365 2.204 2.074) 3.048 3.686 ( 0.252 -1.331 0.953) 1.656 3.765 ( 3.948 2.141 -1.525) 4.743 3.808 ( 2.380 -1.276 -0.420) 2.733 3.902 ( 1.643 2.434 1.633) 3.360 3.972 ( 0.651 -3.140 3.185) 4.520 4.040 ( -0.618 0.614 2.621) 2.762 4.068 ( -1.518 -1.814 3.080) 3.883 4.299 ( 0.175 7.224 0.388) 7.237 4.398 ( -0.601 3.212 -2.753) 4.273 4.478 ( -1.964 -4.863 0.363) 5.257 4.522 ( -0.612 -3.017 -1.925) 3.631 4.752 ( 0.541 -0.616 -1.560) 1.763 4.766 ( -0.075 -1.913 -0.656) 2.024 5.023 ( 2.280 2.395 0.343) 3.324 5.048 ( 2.217 0.043 0.587) 2.294 6.523 ( -0.116 0.891 1.917) 2.117 6.543 ( 0.266 -0.926 1.919) 2.148 6.634 ( -1.941 1.429 -0.293) 2.428 6.679 ( -3.743 -3.353 -1.590) 5.270 6.767 ( 3.097 2.926 5.273) 6.779 6.820 ( 1.741 -2.274 5.708) 6.386 6.978 ( 1.429 -0.866 0.083) 1.673 6.984 ( 0.840 -1.848 1.357) 2.441 7.218 ( 0.819 3.138 -2.807) 4.289 7.258 ( 0.601 4.116 0.775) 4.231 7.282 ( 0.227 -3.430 0.862) 3.544 7.333 ( 0.971 -3.297 2.722) 4.384 7.507 ( 2.409 3.552 0.567) 4.329 7.554 ( -3.218 -0.437 -6.748) 7.488 7.586 ( -2.578 -1.178 -5.460) 6.152 7.600 ( -9.022 -1.195 -12.533) 15.489 8.031 ( 0.950 4.139 0.595) 4.288 8.040 ( 0.190 5.360 4.689) 7.124 8.166 ( 0.734 3.414 0.528) 3.532 8.253 ( 3.787 -1.445 2.620) 4.826 8.354 ( 4.179 -2.531 4.264) 6.484 8.422 ( 3.482 -4.627 2.472) 6.296 8.775 ( 0.041 6.922 -1.195) 7.025 8.935 ( 6.178 -9.676 -4.885) 12.476 9.236 ( -5.458 8.416 0.278) 10.035 9.425 ( -11.291 -10.277 -1.171) 15.312 9.611 ( -7.690 4.117 3.687) 9.470 9.724 ( -8.244 -5.795 2.685) 10.429 9.924 ( -0.236 6.081 -4.010) 7.288 10.108 ( 3.980 -11.479 -3.320) 12.594 10.440 ( 14.520 1.150 7.560) 16.411 10.458 ( 20.792 -0.293 3.092) 21.023 10.870 ( -5.459 5.899 -1.681) 8.211 11.000 ( -1.770 -7.286 -0.296) 7.504 11.153 ( -3.399 5.002 -0.564) 6.074 11.221 ( 0.191 -1.265 -0.519) 1.380 11.410 ( 0.931 4.518 -5.291) 7.019 11.482 ( 1.324 -1.650 -4.215) 4.716 11.515 ( -2.288 2.030 -0.015) 3.058 11.567 ( -2.275 -4.568 1.095) 5.219 11.907 ( 3.239 1.802 1.101) 3.867 11.935 ( 3.011 -1.335 0.915) 3.419 12.149 ( 3.919 1.933 0.904) 4.462 12.185 ( 3.321 -1.819 0.932) 3.899 12.444 ( -3.916 13.143 1.674) 13.816 12.635 ( -8.809 -6.024 -1.696) 10.806 12.749 ( -3.054 1.600 -1.531) 3.773 12.767 ( -1.412 -0.918 -0.308) 1.712 ======================= Grid point 12 (9/30) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.000 -0.964 0.000) 0.964 0.481 ( 0.000 -4.454 0.000) 4.454 0.513 ( 0.000 7.469 0.000) 7.469 0.680 ( -0.000 -6.934 -0.000) 6.934 0.709 ( 0.000 3.663 0.000) 3.663 0.713 ( -0.000 5.800 -0.000) 5.800 0.782 ( 0.000 -3.342 0.000) 3.342 0.801 ( -0.000 -0.507 0.000) 0.507 0.841 ( 0.000 0.478 0.000) 0.478 0.852 ( -0.000 5.514 0.000) 5.514 0.905 ( 0.000 1.904 0.000) 1.904 0.946 ( 0.000 0.722 0.000) 0.722 0.975 ( 0.000 -3.920 -0.000) 3.920 0.994 ( 0.000 -1.024 0.000) 1.024 1.031 ( -0.000 -4.721 -0.000) 4.721 1.060 ( 0.000 -6.614 0.000) 6.614 1.166 ( 0.000 1.709 0.000) 1.709 1.199 ( 0.000 -0.322 0.000) 0.322 1.260 ( 0.000 3.078 -0.000) 3.078 1.309 ( 0.000 0.966 0.000) 0.966 1.366 ( 0.000 -1.325 0.000) 1.325 1.378 ( 0.000 -2.231 0.000) 2.231 1.400 ( -0.000 0.036 0.000) 0.036 1.405 ( 0.000 -2.422 0.000) 2.422 1.435 ( 0.000 -0.611 0.000) 0.611 1.446 ( -0.000 -0.836 0.000) 0.836 1.492 ( 0.000 -1.818 0.000) 1.818 1.510 ( 0.000 -1.649 -0.000) 1.649 1.625 ( 0.000 4.351 0.000) 4.351 1.631 ( 0.000 3.991 0.000) 3.991 1.661 ( -0.000 2.279 0.000) 2.279 1.666 ( 0.000 1.978 0.000) 1.978 1.692 ( -0.000 -2.239 0.000) 2.239 1.712 ( 0.000 -3.556 0.000) 3.556 1.725 ( 0.000 -1.061 0.000) 1.061 1.735 ( 0.000 -1.249 0.000) 1.249 1.785 ( 0.000 0.708 0.000) 0.708 1.790 ( 0.000 -0.322 0.000) 0.322 1.823 ( -0.000 1.684 0.000) 1.684 1.882 ( -0.000 1.058 0.000) 1.058 1.900 ( 0.000 4.834 0.000) 4.834 1.937 ( 0.000 1.443 -0.000) 1.443 1.949 ( 0.000 -0.629 -0.000) 0.629 1.956 ( -0.000 2.332 0.000) 2.332 1.996 ( 0.000 2.097 0.000) 2.097 2.017 ( 0.000 -0.212 0.000) 0.212 2.024 ( -0.000 1.501 -0.000) 1.501 2.059 ( -0.000 -0.450 -0.000) 0.450 2.066 ( 0.000 -2.752 0.000) 2.752 2.090 ( -0.000 -0.214 0.000) 0.214 2.115 ( 0.000 -5.564 0.000) 5.564 2.137 ( 0.000 2.860 -0.000) 2.860 2.167 ( 0.000 -2.949 0.000) 2.949 2.217 ( 0.000 -1.624 0.000) 1.624 2.233 ( 0.000 -0.078 -0.000) 0.078 2.243 ( 0.000 0.322 0.000) 0.322 2.281 ( 0.000 3.543 0.000) 3.543 2.295 ( 0.000 1.931 0.000) 1.931 2.321 ( -0.000 1.645 0.000) 1.645 2.323 ( 0.000 0.429 0.000) 0.429 2.336 ( 0.000 -0.499 0.000) 0.499 2.370 ( 0.000 -4.163 0.000) 4.163 2.471 ( 0.000 1.747 0.000) 1.747 2.475 ( -0.000 -0.362 -0.000) 0.362 2.484 ( -0.000 0.602 -0.000) 0.602 2.485 ( 0.000 3.740 0.000) 3.740 2.520 ( 0.000 3.891 0.000) 3.891 2.532 ( 0.000 1.340 -0.000) 1.340 2.554 ( 0.000 2.102 0.000) 2.102 2.593 ( 0.000 0.490 0.000) 0.490 2.624 ( 0.000 4.264 -0.000) 4.264 2.640 ( 0.000 0.953 0.000) 0.953 2.644 ( 0.000 -1.118 0.000) 1.118 2.657 ( 0.000 -0.475 0.000) 0.475 2.688 ( 0.000 -2.600 0.000) 2.600 2.724 ( -0.000 -1.778 0.000) 1.778 2.734 ( 0.000 -0.474 0.000) 0.474 2.746 ( -0.000 1.460 -0.000) 1.460 2.791 ( 0.000 -1.937 0.000) 1.937 2.798 ( 0.000 -2.540 0.000) 2.540 2.855 ( -0.000 1.404 -0.000) 1.404 2.858 ( 0.000 -1.783 -0.000) 1.783 2.875 ( 0.000 2.578 0.000) 2.578 2.892 ( 0.000 -0.210 0.000) 0.210 2.937 ( 0.000 1.251 -0.000) 1.251 2.943 ( 0.000 1.983 0.000) 1.983 2.992 ( -0.000 -0.023 0.000) 0.023 3.004 ( 0.000 -1.974 0.000) 1.974 3.027 ( -0.000 -3.733 0.000) 3.733 3.028 ( 0.000 -2.452 -0.000) 2.452 3.057 ( -0.000 -0.051 -0.000) 0.051 3.086 ( 0.000 -2.807 0.000) 2.807 3.102 ( 0.000 0.901 0.000) 0.901 3.139 ( 0.000 -3.130 -0.000) 3.130 3.214 ( -0.000 1.646 0.000) 1.646 3.235 ( 0.000 2.303 -0.000) 2.303 3.246 ( 0.000 0.474 0.000) 0.474 3.285 ( 0.000 -4.417 0.000) 4.417 3.325 ( 0.000 -1.104 0.000) 1.104 3.329 ( 0.000 -1.839 -0.000) 1.839 3.421 ( 0.000 0.743 0.000) 0.743 3.451 ( 0.000 -2.381 -0.000) 2.381 3.459 ( 0.000 0.691 0.000) 0.691 3.493 ( 0.000 -2.756 0.000) 2.756 3.664 ( 0.000 1.515 -0.000) 1.515 3.687 ( 0.000 0.681 0.000) 0.681 3.801 ( 0.000 0.028 0.000) 0.028 3.832 ( 0.000 -0.411 0.000) 0.411 3.925 ( 0.000 4.795 0.000) 4.795 3.991 ( 0.000 -2.460 0.000) 2.460 4.052 ( 0.000 0.471 0.000) 0.471 4.069 ( 0.000 -2.328 0.000) 2.328 4.313 ( 0.000 4.513 0.000) 4.513 4.368 ( 0.000 5.674 0.000) 5.674 4.456 ( 0.000 -6.194 0.000) 6.194 4.505 ( 0.000 -3.745 -0.000) 3.745 4.751 ( 0.000 -0.986 0.000) 0.986 4.761 ( 0.000 -1.662 0.000) 1.662 5.053 ( 0.000 2.670 0.000) 2.670 5.078 ( 0.000 0.305 0.000) 0.305 6.549 ( 0.000 0.500 0.000) 0.500 6.560 ( 0.000 1.011 0.000) 1.011 6.602 ( -0.000 -2.385 -0.000) 2.385 6.605 ( 0.000 -1.346 0.000) 1.346 6.848 ( 0.000 2.262 0.000) 2.262 6.882 ( 0.000 -1.106 0.000) 1.106 7.007 ( -0.000 -1.051 -0.000) 1.051 7.009 ( 0.000 -1.199 0.000) 1.199 7.201 ( -0.000 2.914 -0.000) 2.914 7.249 ( 0.000 -2.092 -0.000) 2.092 7.276 ( 0.000 5.486 0.000) 5.486 7.369 ( 0.000 -2.465 -0.000) 2.465 7.427 ( 0.000 -1.972 0.000) 1.972 7.428 ( 0.000 -1.060 -0.000) 1.060 7.543 ( 0.000 3.295 0.000) 3.295 7.600 ( 0.000 -2.914 0.000) 2.914 8.032 ( -0.000 11.684 0.000) 11.684 8.042 ( 0.000 6.720 0.000) 6.720 8.201 ( 0.000 -4.095 0.000) 4.095 8.303 ( 0.000 -11.592 0.000) 11.592 8.437 ( -0.000 1.754 -0.000) 1.754 8.462 ( 0.000 -1.080 0.000) 1.080 8.782 ( 0.000 10.097 0.000) 10.097 8.982 ( 0.000 -11.669 0.000) 11.669 9.199 ( 0.000 -0.243 0.000) 0.243 9.266 ( 0.000 -7.001 0.000) 7.001 9.548 ( 0.000 4.663 0.000) 4.663 9.637 ( 0.000 -2.192 0.000) 2.192 9.915 ( 0.000 5.894 0.000) 5.894 10.135 ( 0.000 -14.423 0.000) 14.423 10.630 ( 0.000 13.026 0.000) 13.026 10.772 ( 0.000 -2.336 0.000) 2.336 10.778 ( -0.000 4.730 0.000) 4.730 10.956 ( 0.000 -13.563 0.000) 13.563 11.081 ( 0.000 10.129 0.000) 10.129 11.219 ( 0.000 -4.700 0.000) 4.700 11.416 ( 0.000 3.915 0.000) 3.915 11.467 ( -0.000 2.993 0.000) 2.993 11.498 ( -0.000 -0.062 0.000) 0.062 11.532 ( 0.000 -7.815 -0.000) 7.815 11.956 ( 0.000 1.253 -0.000) 1.253 11.975 ( 0.000 -1.006 0.000) 1.006 12.235 ( 0.000 2.095 -0.000) 2.095 12.238 ( -0.000 4.390 0.000) 4.390 12.420 ( 0.000 4.308 0.000) 4.308 12.428 ( 0.000 0.627 0.000) 0.627 12.712 ( 0.000 1.674 0.000) 1.674 12.765 ( 0.000 -3.916 0.000) 3.916 ======================= Grid point 25 (10/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 6.074 0.000 13.891) 15.161 0.290 ( -2.907 0.000 15.023) 15.302 0.590 ( -4.862 0.000 26.429) 26.873 0.627 ( -3.177 0.000 -2.313) 3.930 0.664 ( -0.903 0.000 2.508) 2.666 0.739 ( 0.274 0.000 2.156) 2.173 0.764 ( 1.523 0.000 -5.797) 5.993 0.833 ( -1.019 0.000 4.275) 4.395 0.834 ( 3.387 0.000 -2.445) 4.177 0.917 ( -0.456 0.000 -3.141) 3.174 1.037 ( 1.956 0.000 -3.339) 3.870 1.037 ( -0.408 0.000 0.121) 0.426 1.083 ( -1.664 0.000 -1.498) 2.239 1.123 ( -1.035 0.000 0.957) 1.409 1.144 ( -0.002 0.000 1.550) 1.550 1.176 ( -0.889 0.000 -0.254) 0.925 1.211 ( 1.845 0.000 0.049) 1.846 1.213 ( 2.859 0.000 3.198) 4.289 1.278 ( -2.870 0.000 2.928) 4.100 1.346 ( 1.052 0.000 1.477) 1.813 1.351 ( 0.060 0.000 -1.866) 1.867 1.387 ( -4.772 0.000 -4.562) 6.602 1.443 ( -3.279 0.000 -3.195) 4.578 1.454 ( 1.063 0.000 -2.811) 3.005 1.489 ( -4.225 0.000 1.213) 4.396 1.504 ( -2.560 0.000 -0.860) 2.701 1.535 ( 4.192 0.000 -0.900) 4.287 1.540 ( 0.050 0.000 -0.892) 0.893 1.639 ( 2.514 0.000 -1.051) 2.725 1.655 ( -1.431 0.000 -2.527) 2.904 1.671 ( 1.634 0.000 1.790) 2.424 1.673 ( 0.863 0.000 0.663) 1.088 1.679 ( -2.271 0.000 -1.572) 2.763 1.684 ( -1.085 0.000 -0.229) 1.109 1.705 ( -1.730 0.000 2.442) 2.993 1.755 ( 0.473 0.000 -2.473) 2.518 1.778 ( 2.502 0.000 -0.416) 2.536 1.808 ( -2.418 0.000 0.212) 2.427 1.850 ( 1.414 0.000 3.920) 4.167 1.854 ( 0.433 0.000 -0.863) 0.965 1.870 ( 2.408 0.000 -0.244) 2.421 1.873 ( -2.367 0.000 0.806) 2.500 1.941 ( 3.874 0.000 1.445) 4.135 1.968 ( 0.634 0.000 -0.310) 0.706 1.975 ( -0.510 0.000 1.739) 1.813 2.051 ( -1.133 0.000 -0.465) 1.224 2.051 ( -0.690 0.000 -0.506) 0.855 2.064 ( 0.113 0.000 1.000) 1.006 2.089 ( 3.261 0.000 -1.892) 3.770 2.097 ( 1.326 0.000 -5.319) 5.482 2.105 ( 3.738 0.000 -2.262) 4.369 2.139 ( 1.704 0.000 -2.166) 2.756 2.178 ( 2.157 0.000 -0.525) 2.220 2.188 ( -2.268 0.000 1.484) 2.710 2.222 ( -1.720 0.000 -0.261) 1.740 2.237 ( -0.919 0.000 -0.545) 1.068 2.283 ( 2.480 0.000 1.287) 2.794 2.284 ( 2.339 0.000 2.753) 3.613 2.315 ( -2.369 0.000 -2.155) 3.202 2.339 ( -2.129 0.000 2.846) 3.554 2.344 ( -3.846 0.000 2.250) 4.456 2.375 ( 3.208 0.000 0.964) 3.349 2.393 ( -1.020 0.000 -1.862) 2.123 2.433 ( -1.147 0.000 4.324) 4.474 2.448 ( 1.477 0.000 -0.681) 1.626 2.467 ( 2.091 0.000 -1.082) 2.354 2.483 ( -2.343 0.000 0.416) 2.379 2.526 ( 3.494 0.000 -0.555) 3.538 2.539 ( -3.312 0.000 -0.336) 3.329 2.542 ( -0.371 0.000 -1.661) 1.701 2.578 ( -2.781 0.000 -0.290) 2.797 2.585 ( 4.428 0.000 -2.833) 5.256 2.617 ( -1.714 0.000 -0.735) 1.865 2.635 ( -0.216 0.000 2.564) 2.573 2.653 ( -2.896 0.000 0.162) 2.900 2.708 ( -4.444 0.000 -3.387) 5.588 2.710 ( 2.208 0.000 -0.729) 2.325 2.780 ( 3.938 0.000 1.576) 4.241 2.811 ( 4.585 0.000 -1.184) 4.735 2.813 ( -5.005 0.000 1.254) 5.160 2.828 ( -3.147 0.000 -5.911) 6.697 2.847 ( -0.564 0.000 -1.220) 1.344 2.849 ( 3.427 0.000 -0.863) 3.534 2.875 ( 2.344 0.000 3.545) 4.250 2.907 ( -2.189 0.000 0.425) 2.230 3.016 ( 3.437 0.000 0.487) 3.472 3.017 ( -0.741 0.000 -0.273) 0.790 3.050 ( 0.699 0.000 -1.640) 1.783 3.073 ( -1.475 0.000 -0.025) 1.476 3.082 ( 2.823 0.000 0.353) 2.845 3.095 ( -1.969 0.000 2.091) 2.872 3.126 ( -1.825 0.000 -2.481) 3.080 3.131 ( 0.537 0.000 0.984) 1.121 3.169 ( -1.903 0.000 -1.968) 2.738 3.197 ( 0.984 0.000 1.089) 1.468 3.206 ( -2.204 0.000 0.880) 2.374 3.272 ( -0.475 0.000 0.524) 0.707 3.280 ( 0.832 0.000 1.910) 2.084 3.334 ( -1.853 0.000 -1.019) 2.115 3.364 ( 2.697 0.000 -0.852) 2.828 3.506 ( 1.271 0.000 8.249) 8.347 3.529 ( -0.448 0.000 1.921) 1.973 3.562 ( 0.962 0.000 -2.997) 3.148 3.584 ( 1.680 0.000 -1.054) 1.983 3.644 ( -1.948 0.000 -4.401) 4.813 3.717 ( -3.255 0.000 2.698) 4.228 3.794 ( 0.893 0.000 1.189) 1.488 3.823 ( 6.808 0.000 0.295) 6.814 3.836 ( -1.294 0.000 2.119) 2.483 3.854 ( -1.558 0.000 0.932) 1.815 3.998 ( 3.827 0.000 -8.687) 9.493 4.137 ( 4.884 0.000 -7.634) 9.063 4.185 ( -1.454 0.000 6.367) 6.531 4.337 ( -0.829 0.000 1.798) 1.979 4.547 ( -2.735 0.000 7.112) 7.620 4.618 ( -3.639 0.000 2.064) 4.183 4.837 ( 1.821 0.000 -2.018) 2.718 4.887 ( 1.562 0.000 -3.458) 3.794 4.888 ( -0.021 0.000 0.366) 0.366 4.924 ( -0.533 0.000 -1.477) 1.570 6.542 ( 2.524 0.000 0.822) 2.654 6.559 ( -0.423 0.000 -0.109) 0.437 6.648 ( -1.466 0.000 7.380) 7.525 6.751 ( 2.712 0.000 2.634) 3.780 6.847 ( 2.802 0.000 1.600) 3.227 6.924 ( 3.103 0.000 -1.254) 3.347 6.934 ( -7.395 0.000 -2.258) 7.732 7.064 ( 0.267 0.000 -5.710) 5.717 7.105 ( 0.611 0.000 0.509) 0.795 7.139 ( -1.197 0.000 -1.456) 1.885 7.257 ( 3.458 0.000 6.705) 7.544 7.340 ( 2.031 0.000 1.570) 2.567 7.423 ( -1.099 0.000 -1.460) 1.827 7.561 ( -5.385 0.000 -6.648) 8.555 7.777 ( 5.596 0.000 2.034) 5.954 7.905 ( -8.919 0.000 -3.576) 9.609 7.974 ( -2.807 0.000 0.576) 2.866 7.984 ( 7.457 0.000 3.819) 8.378 8.081 ( 7.205 0.000 1.088) 7.287 8.099 ( 25.434 0.000 -1.739) 25.494 8.265 ( -8.971 0.000 -3.964) 9.808 8.322 ( 3.092 0.000 -3.873) 4.956 8.749 ( 3.662 0.000 0.979) 3.791 8.755 ( -3.254 0.000 2.059) 3.851 9.591 ( -3.721 0.000 -0.085) 3.722 9.863 ( -1.268 0.000 -8.439) 8.533 9.952 ( 23.205 0.000 12.661) 26.434 9.999 ( -2.124 0.000 1.366) 2.525 10.036 ( -2.390 0.000 1.248) 2.697 10.198 ( -1.262 0.000 0.971) 1.592 10.476 ( 0.189 0.000 -1.831) 1.841 10.566 ( -67.514 0.000 -8.383) 68.033 10.716 ( 9.321 0.000 4.524) 10.361 10.945 ( -11.682 0.000 -5.102) 12.747 11.047 ( -8.021 0.000 4.487) 9.191 11.192 ( 11.378 0.000 4.279) 12.156 11.328 ( -0.862 0.000 0.956) 1.287 11.408 ( 0.675 0.000 -6.162) 6.199 11.490 ( -1.428 0.000 4.957) 5.158 11.756 ( 13.017 0.000 -5.333) 14.067 11.808 ( 7.715 0.000 5.979) 9.760 11.878 ( 0.588 0.000 0.560) 0.812 11.945 ( -3.996 0.000 -0.318) 4.009 12.126 ( -4.199 0.000 3.555) 5.502 12.189 ( 0.484 0.000 -3.693) 3.724 12.254 ( 3.365 0.000 -6.119) 6.983 12.737 ( -0.465 0.000 2.140) 2.190 12.780 ( 0.765 0.000 -0.094) 0.771 ======================= Grid point 26 (11/30) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -0.384 0.000 8.090) 8.099 0.467 ( 7.156 0.000 10.769) 12.930 0.490 ( -3.314 0.000 -5.484) 6.408 0.659 ( -2.403 0.000 2.764) 3.663 0.709 ( -2.202 0.000 2.265) 3.158 0.714 ( 0.255 0.000 11.201) 11.203 0.782 ( 1.031 0.000 -1.993) 2.244 0.818 ( -7.292 0.000 0.954) 7.355 0.833 ( 3.681 0.000 -8.051) 8.853 0.990 ( -4.087 0.000 -3.492) 5.376 1.008 ( -2.197 0.000 2.192) 3.104 1.016 ( 2.421 0.000 -5.364) 5.885 1.060 ( 1.493 0.000 5.699) 5.892 1.087 ( -1.665 0.000 -1.208) 2.057 1.127 ( -2.548 0.000 3.200) 4.091 1.147 ( -1.134 0.000 3.060) 3.264 1.202 ( 0.616 0.000 0.920) 1.107 1.225 ( -2.266 0.000 -2.856) 3.646 1.243 ( -1.344 0.000 2.672) 2.990 1.267 ( -3.523 0.000 1.446) 3.808 1.337 ( 0.291 0.000 1.384) 1.415 1.383 ( -1.971 0.000 -0.465) 2.025 1.393 ( 0.422 0.000 1.612) 1.666 1.411 ( 1.805 0.000 0.228) 1.819 1.480 ( -2.291 0.000 -0.648) 2.381 1.485 ( -0.925 0.000 4.016) 4.121 1.499 ( 1.104 0.000 -1.183) 1.618 1.567 ( -1.401 0.000 -0.325) 1.438 1.581 ( -0.488 0.000 -0.728) 0.876 1.620 ( -1.533 0.000 2.335) 2.793 1.646 ( -3.623 0.000 -4.072) 5.450 1.654 ( -3.823 0.000 0.047) 3.823 1.702 ( 1.550 0.000 0.457) 1.616 1.703 ( 2.495 0.000 -3.846) 4.584 1.738 ( 3.736 0.000 -1.097) 3.894 1.760 ( 1.182 0.000 0.323) 1.225 1.768 ( -0.656 0.000 -0.613) 0.898 1.783 ( 2.369 0.000 -0.946) 2.551 1.834 ( 0.097 0.000 -1.349) 1.353 1.898 ( -0.701 0.000 2.950) 3.032 1.903 ( -4.515 0.000 1.325) 4.705 1.912 ( 1.566 0.000 -1.501) 2.169 1.928 ( 0.031 0.000 1.104) 1.105 1.964 ( -1.860 0.000 1.393) 2.323 1.982 ( -3.666 0.000 -1.357) 3.909 2.006 ( -0.953 0.000 -1.299) 1.611 2.035 ( -2.570 0.000 -1.370) 2.912 2.050 ( -1.687 0.000 1.530) 2.278 2.058 ( -0.674 0.000 -3.185) 3.255 2.090 ( 0.532 0.000 -1.010) 1.141 2.130 ( 1.244 0.000 -2.914) 3.168 2.142 ( -4.739 0.000 -0.718) 4.793 2.150 ( -0.221 0.000 -1.646) 1.660 2.170 ( -1.549 0.000 1.555) 2.195 2.203 ( -2.386 0.000 -0.420) 2.423 2.204 ( 3.349 0.000 -2.554) 4.211 2.279 ( 0.422 0.000 2.667) 2.700 2.295 ( -1.685 0.000 -0.808) 1.869 2.320 ( -1.893 0.000 -1.247) 2.267 2.337 ( 2.128 0.000 0.063) 2.129 2.345 ( -7.184 0.000 2.255) 7.529 2.390 ( 0.905 0.000 -2.783) 2.927 2.396 ( -0.068 0.000 5.463) 5.463 2.401 ( -1.137 0.000 -0.410) 1.208 2.437 ( 1.080 0.000 -0.618) 1.245 2.466 ( 0.496 0.000 1.170) 1.270 2.474 ( 1.342 0.000 0.115) 1.347 2.476 ( 0.384 0.000 0.167) 0.418 2.514 ( 0.980 0.000 0.663) 1.184 2.540 ( -0.784 0.000 2.917) 3.021 2.572 ( -0.988 0.000 -3.128) 3.280 2.578 ( 1.361 0.000 -2.357) 2.722 2.635 ( 1.008 0.000 -0.177) 1.023 2.644 ( 0.901 0.000 0.807) 1.210 2.650 ( 0.583 0.000 -3.925) 3.968 2.685 ( -3.359 0.000 -3.661) 4.968 2.713 ( 2.358 0.000 -1.648) 2.877 2.770 ( 3.007 0.000 1.764) 3.486 2.797 ( 1.118 0.000 0.162) 1.129 2.815 ( 3.814 0.000 0.150) 3.817 2.838 ( 0.431 0.000 0.422) 0.603 2.861 ( 0.217 0.000 1.246) 1.265 2.872 ( -0.608 0.000 0.211) 0.644 2.951 ( -1.869 0.000 0.365) 1.905 2.980 ( 4.242 0.000 0.675) 4.296 2.985 ( -0.716 0.000 -0.710) 1.008 3.003 ( -0.738 0.000 -2.345) 2.458 3.033 ( -0.840 0.000 3.566) 3.664 3.067 ( 0.306 0.000 -0.911) 0.961 3.090 ( -0.729 0.000 -1.033) 1.264 3.096 ( -0.402 0.000 -0.742) 0.844 3.122 ( 3.129 0.000 1.226) 3.361 3.156 ( 1.369 0.000 -0.381) 1.421 3.187 ( 1.036 0.000 1.342) 1.696 3.199 ( 2.843 0.000 0.438) 2.877 3.223 ( -0.120 0.000 1.736) 1.740 3.277 ( -1.316 0.000 2.912) 3.196 3.326 ( 2.593 0.000 0.386) 2.621 3.355 ( 3.135 0.000 -1.458) 3.458 3.399 ( -0.341 0.000 -0.715) 0.792 3.464 ( -3.764 0.000 -4.680) 6.006 3.513 ( -1.872 0.000 1.567) 2.441 3.539 ( -0.776 0.000 1.636) 1.810 3.555 ( -2.371 0.000 0.383) 2.402 3.660 ( 2.009 0.000 2.091) 2.900 3.669 ( -2.493 0.000 -0.510) 2.545 3.748 ( -4.406 0.000 5.738) 7.234 3.767 ( -3.199 0.000 -1.403) 3.493 3.883 ( 1.923 0.000 -3.488) 3.983 3.959 ( 5.595 0.000 -1.557) 5.808 3.995 ( 2.634 0.000 -10.034) 10.374 4.157 ( 1.429 0.000 -6.529) 6.684 4.203 ( -2.045 0.000 7.219) 7.503 4.315 ( -1.458 0.000 0.530) 1.552 4.552 ( -2.729 0.000 8.640) 9.061 4.615 ( 1.855 0.000 1.866) 2.631 4.878 ( -0.419 0.000 -1.723) 1.773 4.887 ( 3.597 0.000 -1.661) 3.962 4.908 ( 1.095 0.000 -0.158) 1.107 4.909 ( 0.830 0.000 -2.147) 2.302 6.546 ( -0.530 0.000 -1.107) 1.227 6.588 ( 2.071 0.000 1.156) 2.372 6.708 ( -2.832 0.000 2.099) 3.525 6.710 ( -4.316 0.000 1.509) 4.572 6.765 ( -2.877 0.000 0.947) 3.029 6.904 ( 0.061 0.000 3.235) 3.235 6.989 ( 0.865 0.000 -7.531) 7.580 7.058 ( 4.966 0.000 0.190) 4.970 7.115 ( 0.550 0.000 -0.499) 0.743 7.135 ( 1.804 0.000 1.361) 2.260 7.330 ( -4.513 0.000 1.230) 4.678 7.356 ( -2.418 0.000 -3.465) 4.225 7.423 ( -2.003 0.000 -1.109) 2.290 7.439 ( 6.696 0.000 4.276) 7.945 7.659 ( -9.504 0.000 -5.313) 10.888 7.804 ( -4.507 0.000 5.703) 7.269 7.829 ( -14.474 0.000 10.335) 17.785 7.897 ( -1.789 0.000 -0.858) 1.984 8.220 ( 10.771 0.000 2.546) 11.068 8.281 ( 8.201 0.000 3.719) 9.005 8.339 ( -0.471 0.000 -16.238) 16.245 8.372 ( 4.263 0.000 -9.410) 10.331 8.947 ( 13.741 0.000 -3.426) 14.161 8.996 ( 15.428 0.000 4.490) 16.068 9.337 ( -22.922 0.000 12.894) 26.299 9.674 ( -10.044 0.000 14.938) 18.000 9.686 ( -9.161 0.000 -7.898) 12.095 9.779 ( -12.290 0.000 -0.609) 12.305 10.074 ( -5.890 0.000 0.014) 5.890 10.179 ( -0.671 0.000 -6.094) 6.131 10.499 ( 20.067 0.000 7.023) 21.260 10.520 ( 2.923 0.000 5.918) 6.601 10.786 ( -3.167 0.000 -8.839) 9.389 10.800 ( -8.273 0.000 7.707) 11.307 11.114 ( 9.789 0.000 4.483) 10.767 11.323 ( 0.810 0.000 -0.557) 0.983 11.365 ( 3.373 0.000 0.619) 3.429 11.406 ( 0.731 0.000 -1.654) 1.808 11.449 ( -5.384 0.000 2.659) 6.005 11.777 ( 4.698 0.000 -9.557) 10.649 11.887 ( -0.095 0.000 0.578) 0.586 11.921 ( 1.506 0.000 -1.032) 1.826 12.014 ( 0.846 0.000 2.222) 2.378 12.126 ( 1.137 0.000 -1.405) 1.808 12.172 ( 1.363 0.000 -4.512) 4.714 12.353 ( 6.657 0.000 -0.801) 6.705 12.719 ( -2.316 0.000 0.983) 2.516 12.800 ( 2.290 0.000 -1.333) 2.650 ======================= Grid point 27 (12/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -3.011 0.000 -4.793) 5.660 0.480 ( 4.074 0.000 -4.544) 6.103 0.570 ( -6.278 0.000 0.619) 6.309 0.630 ( -6.382 0.000 4.973) 8.090 0.674 ( 0.936 0.000 4.176) 4.279 0.697 ( -5.854 0.000 1.859) 6.142 0.744 ( 5.529 0.000 6.826) 8.785 0.744 ( -4.609 0.000 2.372) 5.184 0.855 ( 3.672 0.000 -4.650) 5.925 0.971 ( 0.337 0.000 -3.428) 3.444 0.988 ( 0.829 0.000 -3.188) 3.294 1.028 ( 2.309 0.000 1.781) 2.916 1.055 ( -2.515 0.000 3.184) 4.058 1.056 ( 5.658 0.000 -1.825) 5.945 1.129 ( -3.184 0.000 0.098) 3.186 1.148 ( -0.605 0.000 1.133) 1.284 1.162 ( -1.488 0.000 1.265) 1.953 1.244 ( -4.996 0.000 1.715) 5.282 1.278 ( 2.645 0.000 5.102) 5.747 1.286 ( 0.497 0.000 2.143) 2.200 1.314 ( 2.111 0.000 4.098) 4.610 1.359 ( -0.680 0.000 0.057) 0.682 1.405 ( 0.717 0.000 1.616) 1.768 1.446 ( 1.501 0.000 -2.876) 3.244 1.477 ( 3.020 0.000 -2.142) 3.703 1.494 ( -5.826 0.000 2.975) 6.542 1.502 ( -1.544 0.000 0.756) 1.719 1.522 ( 0.437 0.000 -3.111) 3.141 1.545 ( -1.592 0.000 -1.502) 2.189 1.586 ( -0.220 0.000 -0.113) 0.247 1.636 ( 2.555 0.000 -0.924) 2.717 1.653 ( 2.699 0.000 4.629) 5.358 1.718 ( 0.277 0.000 0.156) 0.318 1.723 ( -1.133 0.000 -0.802) 1.388 1.766 ( -0.131 0.000 -0.714) 0.726 1.778 ( 1.212 0.000 -0.041) 1.213 1.786 ( -2.015 0.000 -1.007) 2.253 1.791 ( 0.753 0.000 -0.810) 1.106 1.828 ( 0.192 0.000 0.731) 0.755 1.857 ( 1.687 0.000 -0.387) 1.731 1.870 ( 2.772 0.000 -0.446) 2.807 1.896 ( 0.132 0.000 2.313) 2.317 1.907 ( -1.579 0.000 0.712) 1.732 1.933 ( -3.532 0.000 1.584) 3.871 1.973 ( -0.421 0.000 1.965) 2.009 1.985 ( 1.223 0.000 -2.415) 2.707 2.005 ( 0.371 0.000 1.459) 1.506 2.031 ( 2.215 0.000 -0.620) 2.300 2.044 ( 2.736 0.000 -2.861) 3.959 2.081 ( 0.217 0.000 -5.552) 5.556 2.091 ( -0.601 0.000 0.524) 0.797 2.101 ( 0.665 0.000 -0.213) 0.698 2.124 ( -2.500 0.000 1.409) 2.870 2.161 ( -0.777 0.000 -1.568) 1.750 2.201 ( -0.007 0.000 1.259) 1.259 2.229 ( -2.107 0.000 -2.777) 3.486 2.240 ( -1.606 0.000 -0.766) 1.779 2.249 ( 1.337 0.000 -0.806) 1.561 2.284 ( -0.142 0.000 0.220) 0.261 2.319 ( 0.634 0.000 1.364) 1.504 2.350 ( 0.783 0.000 -4.014) 4.090 2.361 ( -2.157 0.000 -0.492) 2.213 2.399 ( 1.685 0.000 -1.042) 1.981 2.420 ( 0.186 0.000 1.590) 1.601 2.463 ( -1.783 0.000 0.070) 1.785 2.464 ( 0.598 0.000 -3.391) 3.443 2.465 ( 2.210 0.000 -2.559) 3.381 2.490 ( 1.012 0.000 -0.168) 1.025 2.539 ( -1.635 0.000 -1.688) 2.350 2.552 ( -0.210 0.000 -1.693) 1.706 2.562 ( -0.138 0.000 3.144) 3.147 2.582 ( -0.167 0.000 1.107) 1.119 2.628 ( 2.134 0.000 0.090) 2.136 2.645 ( -0.440 0.000 0.122) 0.456 2.683 ( 2.018 0.000 -2.175) 2.967 2.692 ( 2.531 0.000 2.573) 3.609 2.750 ( 2.691 0.000 -1.803) 3.239 2.813 ( -4.725 0.000 -2.986) 5.590 2.826 ( -0.893 0.000 1.463) 1.714 2.831 ( -1.055 0.000 -0.703) 1.268 2.851 ( 0.040 0.000 -0.339) 0.341 2.858 ( 0.431 0.000 3.675) 3.700 2.877 ( 0.481 0.000 1.154) 1.250 2.917 ( 0.237 0.000 0.882) 0.913 2.944 ( 1.428 0.000 -1.506) 2.075 2.966 ( -0.666 0.000 2.162) 2.262 3.036 ( -1.615 0.000 -1.528) 2.223 3.074 ( -0.427 0.000 0.413) 0.594 3.075 ( 2.510 0.000 2.214) 3.346 3.089 ( 0.221 0.000 0.700) 0.735 3.094 ( -3.030 0.000 -0.762) 3.124 3.131 ( 3.629 0.000 -0.564) 3.673 3.187 ( 0.459 0.000 0.621) 0.773 3.200 ( -0.052 0.000 2.332) 2.333 3.228 ( -1.690 0.000 0.834) 1.885 3.263 ( -0.277 0.000 4.324) 4.333 3.298 ( -1.298 0.000 0.792) 1.521 3.346 ( 1.424 0.000 -0.836) 1.652 3.359 ( -1.933 0.000 -0.651) 2.040 3.367 ( 1.100 0.000 -1.485) 1.847 3.446 ( 3.194 0.000 -1.090) 3.375 3.450 ( -2.810 0.000 -1.472) 3.172 3.566 ( 3.365 0.000 0.541) 3.409 3.582 ( 1.478 0.000 1.584) 2.167 3.607 ( -3.132 0.000 0.814) 3.236 3.666 ( -1.971 0.000 -1.731) 2.623 3.721 ( 0.504 0.000 2.145) 2.203 3.751 ( -2.219 0.000 6.251) 6.633 3.869 ( 0.742 0.000 -2.863) 2.958 3.972 ( -1.531 0.000 -7.881) 8.028 3.987 ( 4.527 0.000 -10.293) 11.244 4.108 ( 0.616 0.000 -6.564) 6.593 4.201 ( -3.300 0.000 6.101) 6.936 4.314 ( 0.279 0.000 1.303) 1.332 4.562 ( -3.070 0.000 8.799) 9.319 4.682 ( 1.656 0.000 2.567) 3.054 4.860 ( -0.287 0.000 -0.030) 0.289 4.901 ( -1.050 0.000 -1.543) 1.866 4.919 ( 1.494 0.000 -1.978) 2.479 4.929 ( 1.108 0.000 -1.689) 2.020 6.528 ( 0.003 0.000 -1.218) 1.218 6.552 ( -5.316 0.000 -2.814) 6.015 6.642 ( -2.612 0.000 -0.415) 2.645 6.647 ( 2.476 0.000 -0.262) 2.490 6.840 ( 0.606 0.000 1.302) 1.436 6.904 ( -0.497 0.000 7.734) 7.750 6.925 ( -0.353 0.000 -7.441) 7.449 7.123 ( 0.046 0.000 -1.550) 1.551 7.162 ( -1.094 0.000 0.838) 1.378 7.190 ( 4.998 0.000 5.174) 7.194 7.252 ( -2.267 0.000 -0.178) 2.274 7.256 ( -2.809 0.000 -3.720) 4.662 7.396 ( -1.821 0.000 -0.563) 1.906 7.470 ( -3.830 0.000 -3.600) 5.256 7.652 ( 7.916 0.000 6.585) 10.297 7.659 ( -6.353 0.000 9.192) 11.174 7.819 ( -2.557 0.000 8.118) 8.511 7.885 ( 0.662 0.000 -0.516) 0.840 8.152 ( -4.149 0.000 -14.474) 15.057 8.300 ( -3.471 0.000 -6.708) 7.553 8.427 ( 3.544 0.000 -4.187) 5.485 8.458 ( 9.130 0.000 -0.452) 9.141 9.008 ( -12.115 0.000 17.519) 21.300 9.194 ( -10.625 0.000 1.912) 10.795 9.269 ( 11.178 0.000 -3.513) 11.717 9.536 ( 11.738 0.000 -5.112) 12.803 9.616 ( -6.373 0.000 7.679) 9.979 9.688 ( 3.346 0.000 2.576) 4.223 10.003 ( 0.158 0.000 -1.000) 1.013 10.106 ( 0.024 0.000 -8.684) 8.684 10.600 ( -2.297 0.000 8.283) 8.595 10.645 ( -3.886 0.000 -0.729) 3.954 10.703 ( -4.098 0.000 3.344) 5.289 10.916 ( 14.334 0.000 5.516) 15.359 11.263 ( 0.196 0.000 7.037) 7.040 11.333 ( -2.409 0.000 -6.453) 6.888 11.335 ( -5.027 0.000 -1.680) 5.301 11.383 ( 3.586 0.000 2.319) 4.271 11.411 ( -0.811 0.000 0.777) 1.123 11.788 ( 2.786 0.000 -12.192) 12.506 11.883 ( -1.035 0.000 0.990) 1.432 11.977 ( 4.089 0.000 -3.041) 5.096 12.031 ( -1.116 0.000 3.893) 4.050 12.132 ( 1.050 0.000 6.676) 6.758 12.173 ( 1.672 0.000 -3.362) 3.754 12.416 ( -0.790 0.000 -2.314) 2.445 12.687 ( -0.497 0.000 1.068) 1.178 12.823 ( 0.924 0.000 -3.719) 3.832 ======================= Grid point 28 (13/30) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( -10.132 0.000 -1.780) 10.287 0.375 ( -11.952 0.000 9.084) 15.013 0.567 ( 5.987 0.000 -1.701) 6.223 0.630 ( -12.224 0.000 16.616) 20.628 0.660 ( 0.226 0.000 4.909) 4.914 0.718 ( 5.747 0.000 0.157) 5.749 0.761 ( 1.666 0.000 2.735) 3.203 0.808 ( -2.376 0.000 3.110) 3.914 0.816 ( -0.909 0.000 -7.014) 7.072 1.006 ( 0.461 0.000 -4.064) 4.090 1.011 ( 3.903 0.000 -0.337) 3.917 1.015 ( 0.905 0.000 -3.098) 3.228 1.074 ( 2.544 0.000 3.096) 4.007 1.104 ( 2.581 0.000 -3.194) 4.107 1.131 ( 0.241 0.000 -1.757) 1.774 1.137 ( -1.555 0.000 2.075) 2.593 1.157 ( 0.196 0.000 2.477) 2.484 1.191 ( -0.639 0.000 1.269) 1.421 1.284 ( -0.417 0.000 1.911) 1.956 1.330 ( -0.531 0.000 1.659) 1.742 1.338 ( 1.612 0.000 0.893) 1.843 1.429 ( 3.419 0.000 -1.644) 3.794 1.442 ( 1.677 0.000 0.878) 1.893 1.457 ( 0.464 0.000 1.625) 1.690 1.501 ( -0.205 0.000 -2.883) 2.891 1.501 ( 1.539 0.000 -0.156) 1.547 1.538 ( 2.969 0.000 -0.164) 2.974 1.555 ( 1.634 0.000 1.547) 2.250 1.577 ( 7.024 0.000 -3.395) 7.802 1.613 ( -1.007 0.000 3.852) 3.982 1.633 ( 3.389 0.000 -0.627) 3.446 1.634 ( -0.336 0.000 -0.997) 1.052 1.674 ( -2.592 0.000 -1.094) 2.814 1.734 ( 3.410 0.000 0.542) 3.453 1.739 ( -0.881 0.000 -2.033) 2.216 1.776 ( -3.406 0.000 0.726) 3.483 1.788 ( -1.036 0.000 -1.010) 1.447 1.814 ( -1.350 0.000 2.916) 3.214 1.825 ( -2.231 0.000 -5.072) 5.541 1.844 ( 0.271 0.000 1.104) 1.136 1.892 ( -0.249 0.000 0.529) 0.585 1.920 ( 0.458 0.000 1.028) 1.125 1.939 ( -1.283 0.000 -0.315) 1.321 1.944 ( 1.058 0.000 1.027) 1.475 1.992 ( -2.080 0.000 0.336) 2.107 2.004 ( 5.421 0.000 -1.150) 5.542 2.018 ( 1.421 0.000 -1.299) 1.926 2.043 ( 0.626 0.000 1.486) 1.612 2.059 ( 3.563 0.000 0.883) 3.671 2.079 ( -2.629 0.000 -2.421) 3.574 2.101 ( 3.557 0.000 -1.718) 3.950 2.102 ( 1.613 0.000 0.159) 1.621 2.144 ( -2.015 0.000 -3.988) 4.468 2.184 ( 1.534 0.000 0.692) 1.683 2.190 ( 1.993 0.000 0.111) 1.996 2.211 ( 4.774 0.000 -1.143) 4.909 2.241 ( 3.102 0.000 1.379) 3.395 2.273 ( -0.906 0.000 -1.166) 1.477 2.304 ( 0.901 0.000 0.035) 0.901 2.341 ( 2.325 0.000 1.960) 3.041 2.351 ( -1.208 0.000 2.004) 2.340 2.374 ( -1.464 0.000 -0.322) 1.499 2.398 ( 3.459 0.000 0.294) 3.472 2.429 ( -1.109 0.000 -2.509) 2.743 2.432 ( 3.201 0.000 -0.377) 3.223 2.454 ( 1.382 0.000 -1.808) 2.276 2.476 ( 0.528 0.000 0.057) 0.531 2.498 ( 0.260 0.000 -3.891) 3.899 2.537 ( -1.465 0.000 3.313) 3.623 2.548 ( 0.959 0.000 -0.496) 1.080 2.570 ( -1.823 0.000 1.027) 2.092 2.619 ( 2.398 0.000 2.944) 3.798 2.634 ( -1.569 0.000 -2.129) 2.645 2.647 ( 0.942 0.000 -4.078) 4.185 2.664 ( -2.324 0.000 -0.809) 2.461 2.694 ( -0.225 0.000 -0.791) 0.823 2.747 ( -1.665 0.000 -0.759) 1.830 2.756 ( 1.210 0.000 4.816) 4.965 2.790 ( 0.565 0.000 0.473) 0.737 2.811 ( 0.058 0.000 -1.428) 1.429 2.849 ( -3.659 0.000 -0.627) 3.713 2.851 ( -1.383 0.000 1.683) 2.178 2.899 ( 0.695 0.000 -0.542) 0.882 2.924 ( -3.838 0.000 -4.275) 5.745 2.925 ( -0.175 0.000 0.371) 0.410 2.973 ( 1.750 0.000 -2.713) 3.228 2.975 ( -1.069 0.000 3.791) 3.938 3.049 ( 0.392 0.000 -1.499) 1.550 3.080 ( -1.835 0.000 1.434) 2.329 3.114 ( -0.147 0.000 4.810) 4.812 3.132 ( -0.986 0.000 -0.788) 1.262 3.162 ( -0.824 0.000 -1.051) 1.336 3.187 ( -1.587 0.000 3.065) 3.451 3.195 ( -2.164 0.000 0.116) 2.167 3.223 ( -3.203 0.000 -1.165) 3.409 3.235 ( 3.660 0.000 -1.338) 3.896 3.269 ( -4.297 0.000 0.857) 4.382 3.286 ( -2.889 0.000 1.312) 3.173 3.365 ( 3.205 0.000 3.402) 4.674 3.368 ( -1.255 0.000 -1.018) 1.616 3.436 ( -0.195 0.000 -3.982) 3.987 3.518 ( 2.488 0.000 -0.140) 2.492 3.540 ( -1.465 0.000 0.596) 1.581 3.545 ( 0.465 0.000 -3.578) 3.608 3.672 ( 4.139 0.000 2.682) 4.932 3.700 ( 2.404 0.000 3.669) 4.387 3.724 ( -1.583 0.000 -1.477) 2.165 3.779 ( 2.768 0.000 1.970) 3.398 3.841 ( -4.493 0.000 -3.986) 6.006 3.889 ( -0.959 0.000 3.771) 3.891 3.999 ( 3.136 0.000 -8.650) 9.201 4.099 ( 4.310 0.000 -8.857) 9.850 4.176 ( -2.487 0.000 5.044) 5.624 4.330 ( -0.170 0.000 2.083) 2.090 4.557 ( -3.405 0.000 7.356) 8.106 4.686 ( -3.522 0.000 3.331) 4.848 4.854 ( -1.424 0.000 -2.308) 2.712 4.872 ( 1.798 0.000 -1.994) 2.685 4.911 ( -1.444 0.000 -0.825) 1.663 4.933 ( 0.835 0.000 -1.338) 1.577 6.490 ( 0.423 0.000 0.287) 0.512 6.562 ( 3.198 0.000 5.030) 5.961 6.591 ( -1.469 0.000 -0.432) 1.531 6.670 ( -1.904 0.000 2.376) 3.044 6.798 ( 0.074 0.000 -0.940) 0.943 6.884 ( 1.275 0.000 -2.157) 2.505 7.016 ( 1.041 0.000 7.520) 7.592 7.099 ( -0.171 0.000 -3.143) 3.148 7.122 ( -3.704 0.000 -0.550) 3.744 7.178 ( -3.271 0.000 -0.560) 3.319 7.191 ( -0.810 0.000 -0.075) 0.813 7.333 ( -0.123 0.000 -1.096) 1.103 7.365 ( 5.767 0.000 10.035) 11.574 7.433 ( 0.367 0.000 -0.540) 0.653 7.658 ( -0.836 0.000 3.248) 3.354 7.840 ( -1.667 0.000 10.326) 10.460 7.882 ( 9.208 0.000 5.697) 10.828 7.918 ( 2.934 0.000 0.693) 3.015 7.968 ( -3.643 0.000 -8.185) 8.959 8.127 ( -7.693 0.000 -5.664) 9.553 8.395 ( -2.385 0.000 -5.689) 6.169 8.521 ( -1.198 0.000 -8.820) 8.901 8.871 ( -14.175 0.000 -0.724) 14.193 8.888 ( -10.328 0.000 10.053) 14.414 9.514 ( 9.812 0.000 10.491) 14.364 9.599 ( 2.645 0.000 -0.318) 2.664 9.783 ( 11.521 0.000 -3.467) 12.031 9.926 ( 10.122 0.000 1.664) 10.258 9.997 ( -0.067 0.000 -0.717) 0.720 10.087 ( 6.831 0.000 -4.947) 8.434 10.543 ( -7.414 0.000 4.854) 8.861 10.658 ( -1.469 0.000 -0.943) 1.746 10.723 ( 9.218 0.000 12.097) 15.209 11.083 ( -0.153 0.000 -9.963) 9.964 11.198 ( -8.588 0.000 3.541) 9.290 11.317 ( -0.051 0.000 5.210) 5.210 11.333 ( 5.225 0.000 5.955) 7.922 11.398 ( 2.588 0.000 -0.058) 2.588 11.454 ( 1.519 0.000 2.520) 2.943 11.710 ( 0.189 0.000 -18.759) 18.760 11.869 ( -0.386 0.000 0.399) 0.555 11.913 ( -5.750 0.000 -4.731) 7.446 12.046 ( -1.120 0.000 0.647) 1.294 12.185 ( 1.434 0.000 -2.196) 2.623 12.263 ( -0.631 0.000 3.751) 3.803 12.321 ( -2.968 0.000 -7.104) 7.699 12.712 ( 0.823 0.000 2.474) 2.607 12.772 ( -1.428 0.000 -4.154) 4.392 ======================= Grid point 29 (14/30) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 3.372 8.231 6.143) 10.810 0.399 ( 3.281 6.513 11.725) 13.808 0.614 ( 0.534 -3.031 -4.114) 5.138 0.627 ( -0.722 -2.227 1.729) 2.911 0.662 ( -3.415 -0.199 5.212) 6.234 0.717 ( -3.784 5.842 8.898) 11.297 0.798 ( -0.121 -1.201 -2.429) 2.712 0.835 ( -0.282 3.299 2.091) 3.916 0.902 ( 0.447 2.862 0.513) 2.942 0.941 ( -0.405 7.007 4.823) 8.516 0.961 ( 1.423 -6.750 -4.851) 8.434 1.022 ( 0.363 -0.130 -2.654) 2.682 1.058 ( -4.452 -1.307 0.292) 4.648 1.111 ( 2.974 -2.830 1.356) 4.323 1.158 ( -0.882 0.378 1.509) 1.788 1.197 ( -1.185 0.985 -0.376) 1.586 1.232 ( 0.042 2.702 0.860) 2.835 1.253 ( 1.433 0.976 0.010) 1.734 1.288 ( -1.286 0.848 3.836) 4.134 1.326 ( 2.109 -0.133 -2.647) 3.387 1.357 ( -2.783 -0.806 0.825) 3.012 1.394 ( -2.207 1.082 -6.149) 6.622 1.425 ( 0.860 -4.529 -0.466) 4.634 1.457 ( -1.111 0.478 0.405) 1.276 1.489 ( -1.237 0.482 -1.464) 1.976 1.496 ( 1.287 0.173 -2.585) 2.893 1.540 ( 0.077 0.616 1.203) 1.354 1.562 ( -2.187 0.512 0.248) 2.260 1.595 ( 1.181 -1.274 -1.038) 2.023 1.624 ( 1.245 -2.169 2.401) 3.467 1.653 ( 1.329 -0.643 1.063) 1.819 1.666 ( -1.544 -1.983 2.431) 3.497 1.682 ( 0.419 0.097 1.416) 1.480 1.722 ( -1.301 -0.229 -1.016) 1.667 1.723 ( 0.897 1.468 -0.022) 1.721 1.788 ( 3.353 -1.534 -1.189) 3.874 1.802 ( -2.216 6.227 -4.120) 7.789 1.807 ( 0.032 1.909 -4.541) 4.926 1.844 ( -1.129 0.264 2.424) 2.687 1.866 ( 4.144 -0.361 1.184) 4.325 1.871 ( -1.870 0.278 -1.992) 2.746 1.923 ( 1.389 3.037 1.485) 3.655 1.951 ( -0.526 0.461 0.858) 1.107 1.952 ( 0.627 1.800 -0.831) 2.080 1.996 ( -0.262 0.267 -0.249) 0.450 2.002 ( 0.253 -1.681 -0.659) 1.824 2.032 ( -0.299 -2.622 -0.640) 2.715 2.046 ( -1.198 -0.985 -1.334) 2.046 2.077 ( -0.886 0.432 -1.762) 2.019 2.100 ( 0.694 0.225 0.063) 0.732 2.117 ( 0.983 0.826 -1.994) 2.372 2.159 ( 1.485 -0.592 2.496) 2.964 2.175 ( -0.361 -1.346 -0.934) 1.678 2.208 ( 3.067 2.521 0.209) 3.975 2.218 ( 0.221 -0.346 -1.353) 1.414 2.252 ( -1.707 -1.103 -0.029) 2.032 2.279 ( -0.674 -0.156 0.691) 0.978 2.289 ( 1.718 2.211 -0.427) 2.833 2.323 ( 2.131 -0.034 -0.636) 2.225 2.334 ( 0.504 -0.523 0.811) 1.089 2.359 ( -1.100 2.362 -0.395) 2.635 2.368 ( -0.661 -0.917 1.354) 1.764 2.391 ( 1.415 -3.259 0.961) 3.680 2.424 ( -2.252 2.233 -0.051) 3.172 2.455 ( 1.533 0.047 0.128) 1.539 2.463 ( -3.987 0.030 0.440) 4.011 2.495 ( 1.401 1.079 0.698) 1.901 2.508 ( 1.186 -0.966 0.711) 1.687 2.516 ( -3.243 -0.742 0.213) 3.334 2.563 ( 1.043 -0.115 -0.756) 1.294 2.576 ( 1.618 -0.044 -1.641) 2.305 2.584 ( -2.925 0.905 -2.176) 3.756 2.618 ( 0.301 -0.037 -1.611) 1.640 2.652 ( -2.837 -1.157 -1.566) 3.441 2.685 ( 0.579 3.434 -0.635) 3.540 2.689 ( 1.339 -0.377 0.779) 1.594 2.740 ( 0.924 0.295 -2.378) 2.569 2.759 ( -0.152 -3.362 0.442) 3.394 2.787 ( 2.512 -0.771 2.629) 3.717 2.801 ( -1.321 1.110 0.898) 1.945 2.819 ( 0.700 0.104 0.229) 0.743 2.842 ( 0.197 2.053 -1.259) 2.416 2.884 ( 1.835 1.397 -0.592) 2.381 2.902 ( -1.096 1.678 -2.980) 3.592 2.933 ( -1.738 1.925 0.637) 2.671 2.970 ( 0.339 -2.360 1.075) 2.615 3.001 ( -0.408 -2.510 -1.666) 3.040 3.024 ( 1.574 -0.829 1.632) 2.414 3.044 ( -0.492 -2.170 1.399) 2.629 3.056 ( 1.687 -2.500 0.055) 3.017 3.109 ( -1.357 0.170 -1.171) 1.800 3.123 ( -2.385 -1.756 -1.355) 3.256 3.136 ( 2.105 -0.762 -1.299) 2.588 3.162 ( 0.062 2.955 3.037) 4.238 3.195 ( -2.362 -0.247 -0.303) 2.394 3.241 ( -1.335 0.356 0.522) 1.476 3.286 ( 2.081 2.792 0.596) 3.533 3.287 ( 0.513 0.040 -0.492) 0.712 3.304 ( -0.584 -1.868 -0.337) 1.985 3.378 ( -0.319 -0.749 -1.416) 1.634 3.418 ( 0.625 -3.937 3.772) 5.488 3.491 ( 0.619 -2.547 0.495) 2.667 3.552 ( -2.720 -4.903 0.088) 5.607 3.589 ( -0.088 -1.513 0.122) 1.521 3.621 ( 0.149 3.190 2.143) 3.846 3.716 ( 0.510 -3.851 0.779) 3.962 3.738 ( -0.297 -1.533 -0.674) 1.701 3.816 ( 1.079 -0.755 0.577) 1.438 3.840 ( 2.172 1.238 3.674) 4.444 3.945 ( -1.377 6.252 1.257) 6.524 4.000 ( 3.246 -0.296 -6.818) 7.557 4.094 ( 4.382 -2.745 -3.943) 6.502 4.222 ( -0.098 2.701 3.781) 4.648 4.349 ( -1.738 2.054 0.993) 2.868 4.561 ( -2.207 0.582 3.481) 4.162 4.594 ( -2.032 -2.969 1.078) 3.756 4.816 ( -1.178 -2.894 1.743) 3.578 4.822 ( -0.094 -1.515 0.321) 1.551 4.921 ( 0.667 1.414 -2.931) 3.322 4.964 ( 1.833 2.194 -2.956) 4.112 6.541 ( 2.259 -0.124 0.478) 2.312 6.544 ( -0.496 -0.823 0.437) 1.055 6.650 ( 0.134 0.701 5.287) 5.335 6.746 ( 1.973 0.820 7.928) 8.211 6.803 ( 1.087 -3.818 -1.051) 4.107 6.901 ( -2.436 0.865 1.081) 2.802 6.954 ( 0.265 -1.820 -2.325) 2.964 7.091 ( 1.474 -2.181 0.422) 2.666 7.120 ( -3.346 1.696 -2.740) 4.645 7.188 ( -0.576 3.212 -1.786) 3.720 7.291 ( 4.749 -0.336 2.015) 5.170 7.351 ( 1.955 0.330 0.827) 2.148 7.409 ( 1.036 3.402 3.302) 4.852 7.572 ( -5.407 1.242 -7.058) 8.977 7.663 ( 2.854 -6.892 1.339) 7.579 7.807 ( -9.796 -7.154 -6.044) 13.552 7.998 ( 1.683 1.606 2.761) 3.610 8.031 ( 2.271 2.478 2.506) 4.192 8.088 ( 3.468 3.901 2.570) 5.818 8.142 ( 8.393 3.765 1.752) 9.364 8.256 ( 0.453 -0.712 -3.968) 4.057 8.340 ( -0.491 -0.169 -4.472) 4.502 8.728 ( 7.305 2.386 0.578) 7.707 8.875 ( -7.752 4.237 -3.214) 9.401 9.408 ( -5.013 -12.242 11.166) 17.311 9.798 ( -11.242 -4.717 -2.516) 12.449 9.877 ( 1.197 -9.011 -0.340) 9.097 9.936 ( 9.669 -10.876 -2.009) 14.690 9.976 ( 15.207 0.483 11.517) 19.082 10.104 ( -22.240 -2.820 10.198) 24.628 10.174 ( -8.374 -3.029 3.507) 9.571 10.382 ( 8.840 -8.995 0.155) 12.613 10.972 ( -14.288 1.336 -3.247) 14.713 11.046 ( 0.121 5.093 -4.317) 6.678 11.088 ( -1.288 3.995 -0.550) 4.233 11.147 ( 7.635 -2.056 3.994) 8.859 11.320 ( 0.147 2.673 -1.507) 3.072 11.426 ( 0.451 1.935 -3.005) 3.602 11.492 ( -4.068 0.095 -0.858) 4.159 11.621 ( 5.530 -4.274 -4.813) 8.486 11.854 ( -0.262 2.567 5.369) 5.957 11.935 ( -0.247 -0.077 1.543) 1.565 12.027 ( 2.044 3.615 -1.814) 4.532 12.168 ( -0.025 -0.223 -2.727) 2.736 12.264 ( -0.085 11.040 3.764) 11.664 12.577 ( 2.113 13.338 -16.746) 21.513 12.760 ( -0.598 1.423 0.343) 1.581 12.792 ( -0.969 1.643 -1.470) 2.408 ======================= Grid point 30 (15/30) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 3.978 2.324 2.625) 5.302 0.504 ( -1.873 0.321 0.964) 2.131 0.520 ( -0.966 4.116 4.219) 5.973 0.631 ( 0.386 -2.643 0.266) 2.685 0.670 ( -2.272 0.154 2.073) 3.079 0.718 ( -3.204 0.584 2.209) 3.936 0.774 ( 0.922 0.837 2.335) 2.646 0.818 ( -2.153 1.501 -1.473) 3.010 0.896 ( -1.006 1.692 0.049) 1.970 0.916 ( -0.960 -6.078 -6.598) 9.023 0.946 ( -4.342 -5.005 6.038) 8.964 1.030 ( 0.759 1.377 -1.841) 2.421 1.052 ( -0.346 0.745 2.597) 2.724 1.093 ( -3.080 -1.897 1.968) 4.118 1.122 ( -3.888 0.243 1.486) 4.170 1.146 ( -3.113 -1.248 1.112) 3.533 1.179 ( -0.999 -0.829 -0.705) 1.477 1.237 ( -1.303 1.831 -0.846) 2.401 1.266 ( -1.102 1.466 0.753) 1.983 1.295 ( -2.455 -1.069 2.663) 3.777 1.333 ( -0.918 4.387 0.819) 4.556 1.378 ( 0.475 -0.707 1.893) 2.076 1.436 ( 0.480 -0.995 -0.958) 1.463 1.456 ( 0.486 -0.281 -0.299) 0.636 1.461 ( -0.160 1.934 -0.312) 1.966 1.487 ( -0.083 2.331 0.528) 2.391 1.500 ( -1.586 -0.872 1.965) 2.672 1.559 ( -2.001 -2.596 1.655) 3.672 1.593 ( -2.048 0.023 0.215) 2.059 1.606 ( -4.034 1.196 0.394) 4.226 1.638 ( 0.377 1.475 -0.434) 1.583 1.671 ( -0.472 -1.692 -1.618) 2.388 1.691 ( 0.593 -0.356 -1.625) 1.766 1.715 ( 1.538 2.431 -0.807) 2.987 1.735 ( 0.954 -0.556 -2.810) 3.019 1.767 ( -0.225 -0.340 -1.707) 1.755 1.781 ( 0.859 -0.564 2.906) 3.082 1.803 ( -0.413 1.300 1.114) 1.762 1.829 ( 1.999 1.763 -1.940) 3.296 1.871 ( -3.220 -0.707 0.586) 3.348 1.901 ( -0.714 0.601 2.387) 2.563 1.910 ( -2.880 -0.925 -3.510) 4.634 1.939 ( -0.595 -0.070 0.254) 0.651 1.961 ( -2.918 -0.555 -1.443) 3.303 1.980 ( -0.670 0.326 0.445) 0.868 2.002 ( 1.192 2.013 -1.883) 3.003 2.018 ( 0.831 -1.962 -1.586) 2.657 2.033 ( -0.072 -0.354 1.176) 1.230 2.043 ( -1.627 -0.480 -0.243) 1.714 2.072 ( -0.978 -0.117 -2.607) 2.787 2.123 ( -1.523 -0.929 0.409) 1.830 2.139 ( 2.954 -0.941 -0.920) 3.234 2.182 ( -1.153 1.658 -0.885) 2.205 2.207 ( 0.064 1.409 -0.656) 1.556 2.229 ( -0.243 4.775 -0.845) 4.855 2.248 ( 0.465 0.673 3.152) 3.257 2.273 ( -1.841 -0.221 -0.956) 2.086 2.292 ( -0.336 -1.255 -1.045) 1.668 2.307 ( -1.735 1.516 0.724) 2.415 2.341 ( -0.147 0.674 -0.374) 0.785 2.372 ( -2.843 1.214 -0.601) 3.150 2.379 ( 2.093 -0.011 0.320) 2.117 2.393 ( 0.883 0.634 0.394) 1.156 2.418 ( 1.383 0.277 0.325) 1.448 2.447 ( 0.039 0.420 0.777) 0.884 2.459 ( -1.292 0.190 0.080) 1.308 2.487 ( -0.754 1.306 0.758) 1.688 2.488 ( 0.610 0.289 0.269) 0.726 2.524 ( 1.987 1.245 3.947) 4.591 2.571 ( 2.525 0.718 -0.637) 2.702 2.580 ( -0.144 1.126 0.174) 1.148 2.619 ( 1.445 -1.804 1.425) 2.715 2.627 ( -0.558 3.751 -4.889) 6.187 2.634 ( 2.282 -0.233 -2.298) 3.247 2.659 ( -0.344 0.487 -1.335) 1.462 2.690 ( -2.619 0.036 -2.916) 3.920 2.708 ( 0.282 0.469 -0.578) 0.795 2.781 ( 0.923 -0.088 1.484) 1.750 2.787 ( 1.742 -0.765 -0.785) 2.058 2.803 ( 2.053 -0.119 -1.400) 2.488 2.841 ( -0.008 0.653 -0.486) 0.814 2.856 ( 0.230 0.725 0.276) 0.809 2.883 ( -0.011 0.317 -1.525) 1.558 2.931 ( -1.298 -0.737 2.695) 3.081 2.949 ( 1.914 -3.485 -0.540) 4.013 2.955 ( 0.159 -2.280 2.110) 3.111 2.994 ( 1.914 -0.346 -0.300) 1.968 3.011 ( -2.497 -2.744 -0.917) 3.821 3.064 ( -1.560 -2.198 -2.006) 3.360 3.071 ( -0.438 -0.826 0.029) 0.936 3.086 ( -0.444 -0.035 1.342) 1.414 3.113 ( 2.722 -2.347 0.613) 3.646 3.116 ( 1.770 -0.797 -0.425) 1.987 3.177 ( 1.441 -1.246 -0.082) 1.907 3.213 ( -1.011 0.379 0.840) 1.368 3.234 ( 0.513 1.623 3.278) 3.694 3.275 ( -3.686 -1.963 -0.823) 4.256 3.330 ( 1.418 -1.176 -0.115) 1.846 3.334 ( 2.009 -0.662 -0.638) 2.209 3.387 ( 3.006 1.842 0.855) 3.627 3.416 ( -1.626 -5.654 -0.484) 5.903 3.475 ( -1.673 -2.084 -1.382) 3.008 3.521 ( -0.516 -1.021 2.811) 3.035 3.570 ( -1.474 -0.498 1.387) 2.084 3.672 ( -0.161 -0.728 1.908) 2.049 3.693 ( -1.685 0.357 1.303) 2.160 3.724 ( 0.544 1.498 1.613) 2.267 3.815 ( -1.004 1.274 -0.626) 1.739 3.874 ( -0.807 1.085 -2.475) 2.820 3.949 ( 2.882 0.587 -4.247) 5.166 4.012 ( 2.208 0.468 -5.720) 6.149 4.130 ( 0.854 -2.096 -3.116) 3.851 4.250 ( -0.567 3.408 3.655) 5.029 4.304 ( -2.078 0.903 1.197) 2.562 4.557 ( -0.801 -0.917 3.939) 4.123 4.591 ( 0.302 -2.822 2.459) 3.755 4.808 ( -0.880 -4.184 1.700) 4.601 4.831 ( 0.303 -2.501 0.859) 2.662 4.938 ( 2.956 3.083 -2.974) 5.205 4.994 ( 2.498 3.172 -2.616) 4.811 6.535 ( -0.341 -0.298 -0.608) 0.758 6.583 ( 1.725 -0.592 0.600) 1.920 6.656 ( -3.730 -2.726 1.316) 4.803 6.704 ( -5.432 -1.839 -1.904) 6.043 6.816 ( 0.637 3.587 4.849) 6.065 6.912 ( -0.100 0.751 3.318) 3.403 7.022 ( 1.372 -1.728 -1.307) 2.565 7.035 ( 2.439 3.103 -2.684) 4.773 7.113 ( 0.468 -0.890 1.876) 2.128 7.176 ( 0.309 3.008 -1.332) 3.304 7.316 ( -4.426 -1.355 -5.501) 7.189 7.380 ( -0.690 0.102 -1.325) 1.498 7.435 ( 0.882 1.378 1.601) 2.289 7.473 ( 1.821 3.288 2.086) 4.298 7.577 ( -5.886 -4.645 1.091) 7.577 7.739 ( -0.871 -7.518 7.931) 10.963 7.916 ( -9.786 7.456 1.873) 12.445 7.948 ( -3.643 6.024 0.344) 7.048 8.221 ( 8.105 -0.489 4.100) 9.096 8.290 ( 6.609 0.095 1.929) 6.885 8.345 ( 2.922 0.246 -13.824) 14.131 8.378 ( 5.459 0.896 -9.075) 10.628 8.830 ( 3.030 -10.722 4.989) 12.207 8.931 ( 10.131 -2.085 -1.552) 10.459 9.277 ( -9.385 -3.350 11.255) 15.032 9.564 ( -9.687 -8.743 -2.360) 13.261 9.679 ( -10.682 -1.385 2.187) 10.992 9.803 ( -13.650 2.527 3.300) 14.269 9.966 ( -0.312 -8.152 2.920) 8.665 10.210 ( 6.376 -0.781 -4.882) 8.068 10.477 ( 7.583 -1.310 3.020) 8.267 10.538 ( 11.958 0.690 2.983) 12.344 10.771 ( -2.650 4.064 1.680) 5.134 10.969 ( -7.641 9.079 1.372) 11.945 11.117 ( 5.440 0.898 0.502) 5.536 11.269 ( 2.106 -9.381 0.678) 9.638 11.352 ( 0.053 0.802 1.055) 1.326 11.405 ( -0.228 -0.466 -4.749) 4.777 11.447 ( 1.455 2.243 0.588) 2.737 11.672 ( 3.385 -7.074 -4.783) 9.186 11.883 ( -0.077 1.144 2.221) 2.499 11.977 ( 2.904 3.029 1.966) 4.633 12.090 ( 0.772 0.412 -2.871) 3.001 12.180 ( 5.224 3.443 -2.483) 6.731 12.235 ( -3.631 11.826 0.859) 12.400 12.460 ( -2.622 7.485 -5.641) 9.732 12.724 ( -2.445 0.569 0.595) 2.580 12.797 ( 1.670 -0.569 -0.638) 1.876 ======================= Grid point 31 (16/30) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -6.633 1.793 -1.553) 7.045 0.497 ( -2.863 0.049 -3.086) 4.210 0.537 ( 2.775 -4.337 1.689) 5.419 0.580 ( -0.320 3.897 -4.167) 5.714 0.642 ( -3.071 -2.822 4.695) 6.280 0.711 ( 3.495 2.449 3.963) 5.823 0.769 ( -1.585 3.607 3.338) 5.164 0.821 ( -2.003 -0.762 -3.472) 4.080 0.857 ( 1.809 1.540 2.023) 3.120 0.891 ( 0.173 -5.315 -2.199) 5.755 0.970 ( 2.161 -2.436 1.487) 3.580 0.997 ( -0.611 -1.790 0.480) 1.951 1.015 ( 1.857 -1.824 4.904) 5.552 1.077 ( -3.075 0.831 0.029) 3.185 1.118 ( -0.615 -0.939 0.676) 1.310 1.133 ( 2.906 -1.105 1.826) 3.606 1.196 ( -1.546 -4.049 0.640) 4.381 1.222 ( 1.768 0.918 2.153) 2.934 1.255 ( -0.995 -0.395 3.938) 4.081 1.269 ( 0.518 0.695 1.918) 2.105 1.322 ( -1.745 1.412 -0.483) 2.296 1.394 ( 1.191 -3.064 0.095) 3.289 1.420 ( -4.172 2.109 -1.699) 4.974 1.442 ( -0.745 -1.224 -0.341) 1.473 1.468 ( -0.475 -0.730 -3.861) 3.958 1.478 ( 0.524 0.915 0.234) 1.080 1.492 ( -1.073 -1.429 0.531) 1.865 1.530 ( 1.273 1.720 -0.941) 2.337 1.540 ( 0.389 -2.550 2.494) 3.588 1.577 ( -3.290 -0.157 2.297) 4.015 1.599 ( 1.840 1.753 -2.389) 3.488 1.679 ( -2.010 -1.670 -1.304) 2.921 1.696 ( 0.891 1.074 -2.126) 2.543 1.722 ( 0.758 -2.716 -1.979) 3.445 1.741 ( -0.621 -1.203 -0.474) 1.435 1.774 ( 0.594 1.040 1.114) 1.636 1.791 ( 2.040 0.200 2.968) 3.607 1.811 ( 0.286 2.244 -0.067) 2.263 1.833 ( -0.834 -1.819 1.830) 2.711 1.857 ( 1.176 -0.237 -1.365) 1.817 1.873 ( 1.350 1.477 0.889) 2.190 1.884 ( 0.455 -0.866 -0.664) 1.182 1.922 ( -0.312 3.890 -0.122) 3.905 1.935 ( 0.867 1.382 1.977) 2.563 1.986 ( -0.782 0.938 3.405) 3.617 2.014 ( 0.222 0.437 -2.092) 2.148 2.024 ( 1.440 -0.607 -0.566) 1.662 2.048 ( 0.046 1.824 -0.742) 1.969 2.066 ( 2.521 1.194 0.016) 2.790 2.085 ( 2.001 1.832 -0.734) 2.810 2.098 ( 0.223 -3.191 0.304) 3.213 2.138 ( -1.025 3.748 -1.071) 4.030 2.163 ( -1.252 4.947 0.074) 5.103 2.196 ( -1.199 0.841 -0.960) 1.751 2.219 ( -0.822 0.623 -2.933) 3.110 2.221 ( 1.956 0.511 -2.509) 3.222 2.246 ( -1.769 1.894 0.442) 2.629 2.268 ( -0.655 1.180 0.268) 1.376 2.311 ( -0.569 1.233 -1.005) 1.690 2.319 ( 1.467 1.474 1.382) 2.497 2.329 ( -0.988 0.372 -0.882) 1.375 2.365 ( -1.734 1.393 0.897) 2.398 2.403 ( 1.279 -0.012 -2.224) 2.566 2.429 ( -0.242 1.478 0.253) 1.519 2.445 ( -0.728 -0.124 -2.243) 2.361 2.461 ( 0.089 0.971 0.047) 0.976 2.495 ( -0.049 -2.491 0.673) 2.580 2.513 ( -0.375 2.783 0.270) 2.822 2.551 ( -0.647 2.260 -2.214) 3.229 2.559 ( -1.349 0.660 -1.498) 2.121 2.568 ( -0.739 2.051 0.421) 2.220 2.629 ( 3.774 0.642 2.328) 4.480 2.638 ( 1.024 -0.855 -1.652) 2.123 2.654 ( 0.808 3.604 -2.378) 4.393 2.685 ( 2.157 1.190 0.705) 2.563 2.700 ( 2.364 0.189 1.541) 2.828 2.729 ( -0.821 -1.771 -0.075) 1.954 2.767 ( -1.596 -3.410 -1.205) 3.953 2.800 ( 0.639 -1.263 -0.171) 1.426 2.822 ( -0.228 -1.666 -0.774) 1.851 2.843 ( -0.999 0.711 -0.103) 1.231 2.864 ( 0.569 -0.154 0.869) 1.050 2.887 ( 0.043 -0.127 0.154) 0.205 2.909 ( -1.152 0.719 0.635) 1.499 2.945 ( 0.274 -4.109 -1.417) 4.355 2.956 ( 1.858 -0.763 1.789) 2.689 2.998 ( -2.639 -1.319 1.293) 3.220 3.014 ( 0.882 -2.716 -1.549) 3.249 3.064 ( -1.005 -1.158 -1.455) 2.114 3.077 ( 2.798 -2.101 -3.131) 4.695 3.091 ( 0.748 -0.517 2.622) 2.775 3.130 ( -2.538 -0.184 2.081) 3.287 3.157 ( 1.417 -2.902 1.363) 3.506 3.187 ( 2.040 -3.549 1.540) 4.374 3.213 ( -1.004 -0.034 1.673) 1.951 3.237 ( -1.039 -2.736 0.244) 2.937 3.274 ( 0.319 0.782 2.979) 3.097 3.325 ( -0.013 -2.331 -1.258) 2.649 3.361 ( 1.208 -2.002 -1.207) 2.631 3.367 ( -0.796 -1.899 0.248) 2.074 3.441 ( -2.885 0.810 1.282) 3.259 3.459 ( 1.856 1.466 0.129) 2.369 3.531 ( 0.231 -1.737 0.384) 1.794 3.558 ( 0.630 -0.567 -0.114) 0.855 3.620 ( -2.112 -1.630 2.817) 3.880 3.707 ( -2.855 1.291 0.103) 3.135 3.756 ( 0.010 4.396 1.257) 4.572 3.784 ( 1.037 2.648 1.649) 3.287 3.870 ( 0.738 0.623 -1.006) 1.395 3.938 ( 1.225 -1.010 -7.718) 7.880 3.993 ( 1.589 -0.833 -7.654) 7.861 4.065 ( -1.829 -3.492 -6.576) 7.667 4.240 ( -2.733 3.625 4.226) 6.203 4.323 ( 1.336 1.790 1.732) 2.826 4.579 ( -1.011 -0.159 5.171) 5.271 4.620 ( 0.317 -6.176 1.933) 6.480 4.812 ( 0.072 -2.963 1.773) 3.453 4.844 ( -0.579 -1.661 2.597) 3.137 4.964 ( 1.179 2.797 -2.878) 4.183 5.002 ( 0.454 3.670 -3.472) 5.072 6.524 ( -0.552 0.330 -0.999) 1.188 6.539 ( -3.136 -0.874 -1.918) 3.779 6.621 ( -1.611 -2.075 -0.303) 2.644 6.644 ( 2.467 -1.173 -0.887) 2.872 6.833 ( -1.615 -0.151 0.115) 1.626 6.877 ( -5.319 -0.186 -0.802) 5.382 6.980 ( 1.600 1.284 0.108) 2.054 7.062 ( -2.956 -4.744 -1.533) 5.796 7.162 ( 2.662 1.923 2.909) 4.387 7.193 ( 2.655 1.984 0.470) 3.348 7.249 ( -0.049 0.958 -1.614) 1.878 7.383 ( -1.441 -1.498 -2.285) 3.089 7.427 ( 2.985 9.101 5.048) 10.827 7.498 ( -2.396 3.908 0.792) 4.652 7.639 ( 4.387 -0.609 7.252) 8.498 7.707 ( -5.835 1.368 8.820) 10.664 7.827 ( -1.280 4.149 2.949) 5.249 7.929 ( 0.869 4.479 0.170) 4.566 8.180 ( -4.457 3.170 -12.936) 14.045 8.276 ( -3.132 -2.485 -6.050) 7.252 8.415 ( 5.181 -0.565 -2.297) 5.695 8.481 ( 6.566 -1.022 -4.315) 7.923 8.833 ( -10.395 -10.696 12.554) 19.495 9.136 ( 12.943 -11.253 -5.212) 17.925 9.259 ( -8.422 0.657 4.235) 9.450 9.445 ( 6.774 -9.477 -1.004) 11.692 9.531 ( -4.545 -2.950 3.305) 6.347 9.654 ( -1.672 -0.364 1.617) 2.354 9.979 ( -0.320 -1.988 2.870) 3.505 10.264 ( 4.160 10.382 -9.104) 14.421 10.498 ( -3.664 -8.090 8.948) 12.607 10.715 ( -3.688 4.921 3.636) 7.145 10.762 ( -3.677 1.573 -1.936) 4.444 10.929 ( 8.057 5.290 3.434) 10.232 11.182 ( -1.198 -7.451 1.224) 7.645 11.264 ( -0.414 -3.731 -2.471) 4.494 11.377 ( 1.811 2.335 -1.013) 3.124 11.420 ( 2.658 3.442 2.276) 4.908 11.463 ( -1.012 1.457 0.699) 1.907 11.688 ( 1.901 -7.658 -5.882) 9.841 11.879 ( -1.669 1.141 1.094) 2.298 12.036 ( -3.037 0.883 -1.942) 3.711 12.073 ( 4.712 5.727 2.373) 7.786 12.166 ( -1.676 3.614 -2.817) 4.879 12.256 ( 0.726 7.846 0.990) 7.941 12.431 ( 3.034 0.717 -2.203) 3.817 12.699 ( 0.032 1.174 1.388) 1.818 12.806 ( 0.049 -1.759 -2.607) 3.145 ======================= Grid point 32 (17/30) ======================= q-point: (-0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( -6.538 6.369 2.147) 9.377 0.393 ( -5.967 4.300 3.684) 8.226 0.561 ( 2.938 -0.850 -0.821) 3.167 0.631 ( -0.529 -2.357 4.127) 4.782 0.717 ( -2.697 -0.220 3.228) 4.212 0.755 ( -1.214 1.974 0.812) 2.456 0.768 ( 6.291 2.366 2.310) 7.107 0.821 ( -0.437 -0.668 -1.280) 1.508 0.843 ( -0.937 6.266 3.366) 7.175 0.938 ( 3.848 -3.940 -5.183) 7.563 0.999 ( 2.526 -2.468 0.698) 3.600 1.024 ( -4.305 3.335 1.707) 5.706 1.058 ( 1.700 -1.432 0.085) 2.224 1.073 ( 2.275 0.336 1.418) 2.701 1.118 ( 0.150 -1.398 0.847) 1.641 1.160 ( 2.638 1.445 1.259) 3.260 1.208 ( -1.457 3.575 3.563) 5.253 1.237 ( 0.245 1.509 -0.681) 1.674 1.285 ( 1.331 -0.417 1.027) 1.732 1.297 ( -0.423 -1.416 0.236) 1.497 1.348 ( 2.200 -0.641 0.909) 2.465 1.395 ( 4.534 -4.541 3.527) 7.322 1.422 ( 2.557 -1.329 -1.580) 3.287 1.449 ( 1.554 -4.196 0.899) 4.564 1.468 ( 1.636 -0.747 -4.341) 4.699 1.483 ( 0.169 -1.917 -2.554) 3.198 1.506 ( -0.309 0.337 -0.646) 0.792 1.527 ( 2.625 -2.504 2.101) 4.192 1.581 ( 3.494 0.138 -0.720) 3.570 1.621 ( 1.674 1.948 -2.164) 3.359 1.642 ( 4.342 1.778 4.306) 6.368 1.663 ( -1.524 0.403 -0.894) 1.812 1.688 ( -2.046 0.106 -0.311) 2.073 1.708 ( -0.778 -2.563 0.455) 2.717 1.730 ( -0.644 -3.046 -1.612) 3.506 1.748 ( 2.251 0.114 -1.139) 2.525 1.784 ( -1.813 -0.775 -0.158) 1.978 1.802 ( 0.023 4.296 -2.746) 5.099 1.878 ( -0.613 2.112 2.623) 3.422 1.893 ( 1.687 -1.503 -1.558) 2.745 1.905 ( 0.454 2.835 0.021) 2.871 1.921 ( -0.895 1.811 1.009) 2.258 1.947 ( -0.811 1.179 1.407) 2.007 1.953 ( 3.844 0.483 -0.038) 3.875 1.975 ( 1.902 -1.028 -1.216) 2.480 1.990 ( -3.852 0.528 -0.515) 3.922 2.046 ( 0.483 0.882 0.535) 1.139 2.053 ( 0.970 0.990 -1.147) 1.800 2.075 ( 0.735 1.426 -0.530) 1.689 2.107 ( 1.241 2.361 -0.905) 2.817 2.115 ( -0.796 1.273 1.472) 2.103 2.129 ( 3.264 -1.480 0.539) 3.624 2.146 ( -2.055 0.116 -3.840) 4.357 2.164 ( 0.533 -0.339 -2.109) 2.201 2.192 ( 0.178 2.958 0.742) 3.055 2.246 ( 2.349 0.842 -0.084) 2.497 2.259 ( 4.511 1.370 -4.150) 6.281 2.288 ( 0.689 -0.083 0.887) 1.126 2.306 ( 0.133 -0.131 0.617) 0.645 2.317 ( 1.209 -0.339 1.119) 1.682 2.356 ( -1.247 0.265 2.465) 2.775 2.360 ( -5.131 0.334 -1.379) 5.323 2.402 ( 2.457 0.894 1.970) 3.273 2.424 ( 0.080 1.475 -2.027) 2.508 2.444 ( 2.141 0.885 -0.147) 2.321 2.463 ( 0.682 -0.426 -0.375) 0.887 2.492 ( 2.261 1.193 0.441) 2.595 2.517 ( -1.566 -1.989 4.284) 4.976 2.533 ( -0.719 -0.152 -0.939) 1.192 2.541 ( 3.719 0.212 -2.722) 4.614 2.586 ( -2.906 1.305 -2.536) 4.071 2.597 ( 1.404 1.729 0.169) 2.234 2.650 ( -3.746 0.129 -0.069) 3.749 2.667 ( -1.491 0.995 -1.300) 2.215 2.689 ( -0.484 -0.871 -1.941) 2.182 2.721 ( 2.766 3.238 1.093) 4.397 2.727 ( 0.050 1.433 0.110) 1.438 2.742 ( 0.593 -0.354 1.719) 1.852 2.788 ( -1.792 -2.293 -0.686) 2.990 2.816 ( -1.683 0.705 -0.893) 2.031 2.848 ( -0.430 -0.619 1.055) 1.297 2.861 ( -1.412 0.232 -1.382) 1.989 2.866 ( -0.896 -0.945 -1.069) 1.685 2.894 ( 1.708 -1.375 1.268) 2.533 2.932 ( -1.100 1.014 0.036) 1.497 2.977 ( 1.948 -1.545 -2.278) 3.372 2.989 ( -1.476 0.771 0.592) 1.767 3.026 ( -0.502 -3.636 0.837) 3.765 3.040 ( 0.798 -1.649 -1.855) 2.607 3.060 ( -0.558 -3.397 -0.434) 3.469 3.114 ( -0.272 0.715 1.356) 1.557 3.142 ( -2.803 -1.648 -0.806) 3.350 3.158 ( 0.050 -2.258 2.252) 3.189 3.191 ( -0.788 -0.976 1.974) 2.338 3.210 ( 0.239 0.726 1.279) 1.490 3.254 ( -1.572 0.102 -0.506) 1.655 3.288 ( -2.063 1.001 0.726) 2.405 3.310 ( -0.849 -3.473 -2.935) 4.626 3.327 ( 1.578 -1.904 1.754) 3.032 3.368 ( -0.822 -0.568 -0.418) 1.083 3.400 ( -0.609 -2.075 1.063) 2.410 3.498 ( -0.449 -1.658 -0.990) 1.982 3.531 ( 2.242 1.997 1.098) 3.196 3.574 ( -0.575 -2.488 0.693) 2.646 3.639 ( -1.359 1.082 1.791) 2.495 3.670 ( 2.290 -0.554 2.903) 3.739 3.749 ( -1.487 0.196 -1.070) 1.842 3.786 ( -0.086 0.090 -0.593) 0.606 3.856 ( -2.192 1.384 -1.345) 2.920 3.926 ( 1.221 2.352 2.536) 3.668 3.989 ( 2.992 -0.912 -6.874) 7.553 4.038 ( 4.051 -3.956 -6.292) 8.465 4.213 ( -1.883 3.177 2.894) 4.692 4.353 ( 0.161 2.862 1.613) 3.290 4.582 ( -2.257 1.205 4.248) 4.959 4.624 ( -1.230 -6.187 1.466) 6.477 4.825 ( -0.162 -2.649 0.724) 2.751 4.837 ( -2.100 -0.644 2.681) 3.466 4.944 ( -0.604 2.011 -2.445) 3.223 4.972 ( 0.035 2.585 -3.848) 4.636 6.494 ( 0.861 0.353 0.164) 0.945 6.542 ( 0.443 -0.835 1.878) 2.103 6.603 ( 0.494 1.179 0.079) 1.281 6.695 ( 1.127 0.930 1.071) 1.811 6.772 ( -1.477 -2.852 -0.289) 3.224 6.835 ( 2.794 -1.924 3.450) 4.839 7.009 ( -1.825 -3.849 -0.910) 4.356 7.036 ( 1.269 -2.843 2.385) 3.922 7.194 ( 0.476 2.274 -0.609) 2.401 7.211 ( -1.163 1.827 -0.654) 2.262 7.246 ( -1.731 3.784 -0.734) 4.225 7.333 ( 0.732 -0.636 -0.038) 0.971 7.405 ( -3.936 6.904 -0.623) 7.971 7.586 ( 4.833 9.526 0.286) 10.685 7.692 ( -1.320 3.194 2.007) 3.997 7.797 ( 4.752 0.199 12.366) 13.249 7.888 ( 5.001 -0.430 3.639) 6.200 7.956 ( 0.923 2.750 -1.213) 3.144 8.020 ( -1.669 5.997 -3.343) 7.066 8.124 ( -5.738 -0.336 -5.728) 8.115 8.383 ( -4.865 -2.093 -5.603) 7.709 8.496 ( -2.714 -5.451 -6.072) 8.599 8.697 ( -5.684 -2.715 3.677) 7.294 9.081 ( -10.050 7.736 1.802) 12.810 9.332 ( 4.553 -19.438 2.426) 20.111 9.531 ( 9.333 1.454 9.585) 13.457 9.716 ( 12.951 -10.861 -3.945) 17.357 9.764 ( 8.148 -5.774 1.680) 10.127 9.993 ( -1.712 -0.127 2.272) 2.848 10.197 ( -1.426 5.985 -6.470) 8.928 10.447 ( -9.709 -10.239 6.326) 15.464 10.525 ( -14.857 -7.780 2.945) 17.028 10.841 ( 9.058 6.192 6.754) 12.884 11.063 ( 1.652 -0.393 0.285) 1.722 11.151 ( -1.224 0.116 -2.169) 2.493 11.200 ( -3.471 -5.106 -1.453) 6.342 11.405 ( -1.813 2.568 -4.716) 5.667 11.431 ( 0.241 2.876 3.431) 4.483 11.508 ( 3.772 0.914 1.427) 4.136 11.632 ( -2.358 -4.402 -9.332) 10.584 11.846 ( -2.654 2.440 3.716) 5.178 11.956 ( -2.897 0.550 -0.251) 2.960 12.097 ( -3.550 0.951 -3.532) 5.097 12.178 ( 2.096 8.585 1.348) 8.939 12.220 ( -1.393 -1.313 1.053) 2.185 12.564 ( 10.269 7.966 -9.174) 15.908 12.749 ( 3.280 2.808 2.045) 4.778 12.771 ( -0.559 0.044 -2.324) 2.391 ======================= Grid point 33 (18/30) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.289 3.612 1.210) 3.820 0.486 ( 2.503 2.325 -0.022) 3.416 0.578 ( 0.812 -0.423 2.268) 2.446 0.580 ( 0.643 -0.422 1.356) 1.559 0.679 ( 0.690 2.710 3.587) 4.548 0.777 ( 0.925 -3.452 -2.048) 4.119 0.799 ( -1.593 2.734 -2.777) 4.210 0.869 ( 0.279 0.255 -1.257) 1.313 0.896 ( -1.261 1.924 2.694) 3.543 0.934 ( -2.148 0.208 0.959) 2.362 0.990 ( -4.724 -3.661 -0.357) 5.987 1.002 ( 0.070 -4.694 0.410) 4.713 1.084 ( 0.649 4.801 1.911) 5.208 1.142 ( -1.110 7.726 2.774) 8.284 1.154 ( -0.704 -0.654 4.169) 4.278 1.197 ( -2.489 0.161 3.365) 4.188 1.251 ( 0.015 -1.823 -0.568) 1.910 1.284 ( 1.268 -1.925 0.874) 2.466 1.293 ( 0.907 1.982 -3.628) 4.232 1.316 ( 0.736 -1.192 -2.615) 2.966 1.351 ( 1.014 1.889 1.919) 2.877 1.366 ( 2.526 -0.236 -0.940) 2.706 1.408 ( -2.920 -0.081 -1.009) 3.090 1.434 ( -0.581 -2.241 0.765) 2.439 1.484 ( -0.302 0.713 0.341) 0.846 1.505 ( 2.260 -0.879 -0.984) 2.617 1.527 ( -3.425 -2.114 1.763) 4.394 1.544 ( 0.203 -1.342 1.375) 1.932 1.586 ( -1.894 0.336 -0.475) 1.981 1.614 ( 0.311 -2.112 -0.046) 2.135 1.621 ( 2.179 2.086 2.777) 4.099 1.658 ( -0.280 0.804 1.008) 1.320 1.708 ( 0.635 1.042 0.784) 1.450 1.724 ( -2.326 -0.531 -0.024) 2.386 1.732 ( 2.830 -1.923 1.074) 3.586 1.751 ( -0.461 0.013 -1.632) 1.696 1.783 ( -0.987 -1.334 -1.715) 2.386 1.806 ( 2.946 -3.064 0.471) 4.276 1.884 ( 1.482 2.595 -0.217) 2.996 1.912 ( 3.747 1.105 -0.437) 3.931 1.937 ( -1.857 4.631 -0.720) 5.041 1.942 ( -1.921 0.785 -0.876) 2.252 1.948 ( 0.837 0.636 -2.060) 2.312 1.977 ( -2.088 0.115 -0.174) 2.099 1.986 ( -0.208 0.633 -2.439) 2.528 2.013 ( 2.838 1.412 -0.661) 3.238 2.045 ( -1.017 -2.035 -1.770) 2.882 2.054 ( -1.302 -0.105 -0.807) 1.535 2.072 ( -1.107 3.219 -3.343) 4.771 2.120 ( 0.972 -2.386 -1.295) 2.884 2.132 ( -0.849 0.863 0.814) 1.459 2.133 ( -0.721 1.084 1.078) 1.690 2.150 ( -0.143 -0.421 0.147) 0.468 2.209 ( 1.772 -1.105 -0.277) 2.106 2.219 ( 0.513 -0.542 -0.889) 1.161 2.231 ( 0.010 -0.429 0.910) 1.006 2.246 ( 0.004 -1.236 0.588) 1.369 2.272 ( -1.911 -2.986 2.680) 4.444 2.307 ( 2.768 0.406 2.489) 3.745 2.336 ( 1.329 -1.668 2.979) 3.664 2.376 ( 0.621 3.547 1.204) 3.797 2.391 ( 0.947 1.703 -1.320) 2.354 2.416 ( -1.409 0.259 -0.519) 1.524 2.461 ( 0.012 1.080 0.177) 1.095 2.467 ( -0.694 -1.388 2.025) 2.551 2.473 ( -1.793 2.150 -3.113) 4.186 2.490 ( -2.048 0.871 0.345) 2.252 2.513 ( -2.858 -0.089 0.638) 2.930 2.523 ( 1.311 1.471 1.284) 2.351 2.550 ( 3.319 -0.626 -0.081) 3.379 2.563 ( 1.630 0.494 -2.260) 2.830 2.570 ( -3.400 -2.581 -1.543) 4.539 2.627 ( 0.671 0.055 -1.749) 1.874 2.640 ( -0.808 1.102 -3.985) 4.213 2.672 ( -2.910 -2.394 0.405) 3.790 2.696 ( -1.057 -1.956 -1.836) 2.883 2.711 ( 2.914 -1.292 -1.386) 3.476 2.728 ( 2.281 -0.786 -1.479) 2.830 2.770 ( 2.870 1.552 -1.208) 3.479 2.810 ( 0.607 -1.918 -2.081) 2.895 2.867 ( 1.108 2.748 1.295) 3.234 2.886 ( -0.453 0.943 3.575) 3.725 2.918 ( -0.900 2.751 -2.506) 3.829 2.931 ( -0.876 -0.244 -1.853) 2.064 2.949 ( 3.116 1.313 0.993) 3.523 2.964 ( -3.246 0.066 0.127) 3.249 2.968 ( -1.676 1.478 -0.034) 2.234 3.007 ( -0.911 -1.347 -1.309) 2.088 3.013 ( 0.137 0.715 1.183) 1.390 3.038 ( 1.994 -0.915 -1.161) 2.482 3.079 ( 0.070 -2.173 -0.894) 2.350 3.097 ( 0.808 -3.520 -0.222) 3.618 3.123 ( -0.885 1.283 0.980) 1.841 3.168 ( 0.426 -2.880 2.824) 4.055 3.201 ( -1.600 2.076 -1.932) 3.256 3.237 ( 0.364 -1.083 -1.045) 1.548 3.273 ( 0.483 1.742 -0.815) 1.983 3.301 ( 0.913 0.834 1.300) 1.795 3.319 ( 0.508 -0.758 0.364) 0.982 3.335 ( -1.345 -4.127 0.067) 4.341 3.391 ( 0.246 1.526 2.223) 2.707 3.441 ( 0.677 -3.670 3.718) 5.268 3.511 ( -3.103 2.360 -1.207) 4.081 3.565 ( -2.196 -2.163 -0.923) 3.218 3.658 ( 0.572 0.346 1.664) 1.793 3.686 ( 0.854 -0.637 1.886) 2.166 3.707 ( -0.012 1.407 -0.378) 1.457 3.773 ( -1.334 -3.471 1.316) 3.945 3.889 ( 2.255 3.649 1.653) 4.597 3.961 ( 2.236 -3.397 -1.663) 4.394 4.026 ( 1.509 2.002 0.667) 2.594 4.055 ( 3.906 -1.514 -1.659) 4.506 4.314 ( -0.557 7.084 1.561) 7.275 4.404 ( -1.559 1.343 -1.399) 2.488 4.509 ( -0.089 -3.614 0.547) 3.656 4.540 ( -1.558 -3.147 -0.225) 3.518 4.787 ( -2.490 0.025 3.265) 4.106 4.801 ( -2.698 -1.036 3.571) 4.594 4.954 ( 1.899 1.961 -3.573) 4.497 4.980 ( 2.226 -0.440 -3.478) 4.153 6.537 ( 0.524 0.016 0.549) 0.759 6.539 ( 1.330 -0.128 0.398) 1.394 6.678 ( -0.905 2.167 3.385) 4.120 6.728 ( -1.107 -3.072 2.743) 4.264 6.798 ( 3.475 3.740 5.018) 7.158 6.885 ( 2.714 -4.151 3.741) 6.213 6.934 ( -0.633 1.265 0.799) 1.624 6.989 ( 0.401 -5.082 3.800) 6.359 7.168 ( -1.232 2.990 -3.599) 4.838 7.222 ( 0.878 -1.800 -3.226) 3.797 7.273 ( 1.034 2.141 1.358) 2.738 7.330 ( 2.167 -2.601 0.788) 3.476 7.506 ( -1.057 4.743 1.970) 5.244 7.578 ( -1.401 -3.005 2.494) 4.149 7.614 ( -7.370 2.648 -9.062) 11.977 7.686 ( -10.614 -5.342 -10.867) 16.102 8.026 ( 3.189 1.510 4.712) 5.886 8.046 ( 2.182 -0.337 4.102) 4.658 8.184 ( 2.539 3.660 1.075) 4.582 8.222 ( -0.276 0.547 -0.128) 0.626 8.252 ( 5.102 4.393 -1.150) 6.830 8.329 ( 2.144 -1.665 -2.644) 3.789 8.779 ( 2.175 2.863 -0.542) 3.636 8.853 ( -6.380 -4.699 -1.281) 8.026 9.376 ( 0.228 7.329 5.833) 9.369 9.589 ( 1.318 -14.107 0.288) 14.171 9.795 ( -6.260 -0.738 -4.282) 7.620 9.810 ( -2.890 -2.815 -7.923) 8.891 10.013 ( 9.910 3.001 8.991) 13.713 10.089 ( -1.828 -4.417 6.997) 8.474 10.142 ( -7.587 3.112 6.442) 10.428 10.231 ( 7.905 -6.387 4.182) 10.989 10.979 ( -4.986 0.947 0.452) 5.095 11.023 ( 0.727 -3.656 2.630) 4.563 11.153 ( 1.997 4.040 -6.904) 8.245 11.188 ( 0.443 0.797 -2.048) 2.242 11.378 ( -2.081 3.155 -2.443) 4.500 11.432 ( -2.378 -2.238 -4.007) 5.169 11.516 ( 0.102 3.033 -1.455) 3.365 11.568 ( 1.359 -2.270 -3.085) 4.064 11.892 ( -0.319 1.686 2.944) 3.408 11.918 ( -0.014 -1.222 2.174) 2.494 12.087 ( 1.299 2.836 -0.445) 3.151 12.138 ( 0.781 -2.478 -1.437) 2.969 12.499 ( 1.460 11.649 2.296) 11.963 12.648 ( 2.632 -3.382 -4.514) 6.224 12.783 ( -0.935 1.704 -0.931) 2.155 12.809 ( -1.961 -0.570 -2.717) 3.399 ======================= Grid point 34 (19/30) ======================= q-point: ( 0.25 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -1.299 -0.027 -0.631) 1.445 0.489 ( 0.961 -0.137 -0.338) 1.028 0.576 ( -2.956 1.602 1.358) 3.626 0.626 ( 0.910 0.404 1.897) 2.142 0.693 ( -1.255 -0.314 -1.246) 1.796 0.740 ( -1.889 3.012 -2.212) 4.187 0.767 ( 0.041 -3.665 -5.681) 6.761 0.813 ( -1.382 -0.963 -0.456) 1.745 0.879 ( -3.287 2.526 7.682) 8.729 0.915 ( -2.219 3.418 2.670) 4.872 0.934 ( 0.318 1.867 2.718) 3.313 0.993 ( -4.160 -6.351 5.536) 9.396 1.051 ( -5.774 -0.501 -1.277) 5.934 1.056 ( -1.990 -0.186 -2.445) 3.158 1.124 ( -6.438 1.040 3.489) 7.396 1.152 ( -3.678 0.136 1.966) 4.173 1.190 ( -2.796 2.039 -0.721) 3.535 1.243 ( -3.831 -1.918 -1.751) 4.629 1.288 ( -0.721 1.269 0.327) 1.496 1.300 ( -0.191 -0.401 -0.116) 0.459 1.351 ( 0.332 -0.545 0.303) 0.706 1.368 ( -0.281 -1.329 0.083) 1.361 1.401 ( -1.928 -0.750 -0.661) 2.172 1.416 ( 0.580 -2.994 -0.159) 3.054 1.470 ( -2.141 -0.217 0.980) 2.364 1.488 ( -2.363 -1.001 0.459) 2.607 1.523 ( -0.279 2.251 3.115) 3.854 1.559 ( -0.729 1.857 2.510) 3.207 1.594 ( 1.828 -1.594 1.154) 2.685 1.601 ( -1.726 -2.212 1.359) 3.117 1.632 ( 0.916 1.660 -1.996) 2.753 1.682 ( 0.259 -1.527 -0.924) 1.804 1.698 ( 0.606 2.643 0.478) 2.754 1.717 ( -0.577 0.539 -0.496) 0.933 1.731 ( 0.271 0.692 -1.603) 1.767 1.762 ( 0.030 -0.486 1.103) 1.205 1.783 ( 0.451 -0.537 2.642) 2.733 1.825 ( 0.131 -2.728 -3.901) 4.762 1.858 ( -3.965 1.458 -3.000) 5.181 1.876 ( -3.253 1.233 -1.868) 3.949 1.881 ( -0.926 0.249 -1.282) 1.601 1.891 ( -1.059 0.088 0.210) 1.083 1.964 ( 1.249 -0.896 -2.466) 2.906 1.973 ( -0.613 2.047 -0.371) 2.169 1.994 ( -0.160 1.021 -1.065) 1.484 2.011 ( 1.719 0.533 0.818) 1.976 2.031 ( 0.970 -0.000 1.026) 1.412 2.051 ( -3.363 3.137 -0.760) 4.661 2.080 ( 2.738 1.831 0.138) 3.297 2.095 ( 2.895 1.861 -2.427) 4.211 2.100 ( -2.777 0.522 1.713) 3.304 2.121 ( -0.635 0.468 2.259) 2.393 2.168 ( -1.295 -3.024 0.203) 3.296 2.212 ( 1.016 -2.871 -1.896) 3.587 2.242 ( -0.985 0.119 0.684) 1.205 2.250 ( 1.095 -0.994 1.767) 2.304 2.270 ( 1.846 0.464 0.196) 1.913 2.291 ( 0.800 -0.188 0.317) 0.881 2.340 ( -2.306 1.439 0.856) 2.850 2.357 ( -1.142 -0.757 -0.555) 1.478 2.373 ( -1.594 1.207 1.433) 2.460 2.400 ( -2.093 -0.879 2.197) 3.159 2.431 ( 3.011 2.055 2.890) 4.652 2.446 ( 3.130 3.358 -1.421) 4.805 2.461 ( 2.234 3.460 -2.049) 4.600 2.470 ( -0.507 -0.339 0.019) 0.610 2.493 ( 1.328 0.748 -0.224) 1.540 2.504 ( 2.837 1.386 0.125) 3.160 2.540 ( 1.023 -0.759 -0.115) 1.279 2.559 ( 2.332 -2.215 0.788) 3.311 2.573 ( 1.828 -1.314 -1.710) 2.827 2.601 ( 2.162 -1.297 -1.891) 3.152 2.618 ( 0.849 0.384 0.026) 0.932 2.654 ( 0.512 -2.800 -1.250) 3.109 2.655 ( 0.650 1.351 -0.990) 1.797 2.681 ( 0.132 -0.772 -0.223) 0.814 2.725 ( 0.981 0.933 -3.022) 3.311 2.750 ( 1.309 -1.182 -1.146) 2.104 2.824 ( -0.051 1.731 0.028) 1.732 2.830 ( -1.697 1.250 -3.747) 4.299 2.841 ( 1.482 -0.491 -1.247) 1.998 2.859 ( -2.307 -0.534 -0.784) 2.495 2.887 ( -0.986 0.163 -0.672) 1.204 2.908 ( -1.746 1.433 -0.310) 2.280 2.932 ( -0.534 -1.046 2.710) 2.954 2.951 ( -1.467 -1.858 0.302) 2.387 2.969 ( 1.149 2.712 0.855) 3.067 2.986 ( 0.194 0.541 -0.954) 1.114 3.017 ( -1.328 -1.765 -1.888) 2.905 3.052 ( 0.657 0.113 0.074) 0.671 3.067 ( 0.249 -1.770 -0.122) 1.792 3.094 ( -1.139 -2.864 1.198) 3.307 3.124 ( 0.035 0.931 1.631) 1.879 3.150 ( -2.044 0.196 -0.767) 2.192 3.176 ( -0.096 -1.416 1.058) 1.771 3.245 ( 1.322 -3.250 -2.081) 4.079 3.269 ( -1.525 1.044 0.982) 2.093 3.308 ( -0.751 -1.739 -0.985) 2.135 3.316 ( 0.856 -1.687 1.165) 2.222 3.328 ( -0.684 -0.112 -1.042) 1.251 3.433 ( 1.329 2.576 3.188) 4.309 3.462 ( -0.073 1.530 0.812) 1.734 3.497 ( 0.163 -1.626 3.027) 3.440 3.513 ( -1.928 -4.895 2.566) 5.853 3.674 ( -0.116 1.631 0.294) 1.661 3.711 ( -0.336 -0.675 1.828) 1.977 3.735 ( 2.468 1.600 -1.160) 3.162 3.793 ( 2.105 -2.816 -0.680) 3.581 3.918 ( 0.514 3.555 -0.616) 3.644 3.987 ( 1.618 -2.745 -2.783) 4.231 4.011 ( -1.516 4.072 -3.430) 5.535 4.080 ( -0.742 -3.184 -2.743) 4.267 4.331 ( 0.306 6.080 2.780) 6.692 4.375 ( -0.467 4.548 0.206) 4.577 4.492 ( -2.213 -5.671 1.174) 6.200 4.506 ( -0.412 -5.033 0.014) 5.050 4.775 ( -1.114 0.193 4.173) 4.323 4.793 ( -0.527 -1.534 3.397) 3.765 4.994 ( 3.530 2.564 -3.255) 5.443 5.022 ( 3.390 -0.143 -3.208) 4.669 6.544 ( 0.264 1.182 -0.211) 1.229 6.568 ( 1.216 -1.047 0.093) 1.607 6.631 ( -4.611 0.090 -0.005) 4.612 6.657 ( -5.007 -2.465 -0.624) 5.616 6.878 ( 0.596 2.907 3.275) 4.419 6.916 ( -0.365 -0.863 3.078) 3.218 7.005 ( 1.887 0.649 3.122) 3.705 7.046 ( -0.766 -3.089 4.326) 5.371 7.131 ( 2.229 4.719 -5.568) 7.631 7.215 ( -0.331 -1.889 -6.684) 6.954 7.291 ( -0.812 1.236 0.481) 1.555 7.346 ( -0.382 -2.671 -3.653) 4.542 7.449 ( -2.410 0.544 0.411) 2.505 7.486 ( 1.034 -2.884 6.799) 7.458 7.565 ( 0.427 2.382 4.334) 4.963 7.614 ( 1.475 -3.930 4.115) 5.879 8.037 ( -1.339 6.142 0.002) 6.286 8.098 ( -2.658 4.595 1.106) 5.422 8.189 ( 1.230 0.109 1.558) 1.988 8.271 ( 3.652 -3.341 0.153) 4.952 8.347 ( 5.805 1.102 -6.202) 8.566 8.380 ( 2.795 -1.317 -6.909) 7.568 8.764 ( -0.372 2.880 0.925) 3.048 8.858 ( 4.557 -5.487 -0.923) 7.192 9.266 ( -8.019 3.040 2.966) 9.074 9.388 ( -10.775 -9.086 -3.183) 14.449 9.685 ( -7.277 2.811 2.044) 8.064 9.783 ( -6.017 -6.738 2.214) 9.301 9.932 ( -2.026 7.462 5.182) 9.308 10.106 ( 4.150 -9.233 2.552) 10.440 10.492 ( 12.018 2.555 -0.564) 12.299 10.535 ( 16.621 -1.347 0.979) 16.704 10.872 ( -4.549 6.371 2.287) 8.156 11.018 ( -2.843 -8.265 2.417) 9.068 11.126 ( -3.339 3.289 -3.113) 5.626 11.163 ( 2.717 -0.028 -3.835) 4.700 11.375 ( 1.082 1.133 1.122) 1.927 11.393 ( 2.844 -0.908 -2.126) 3.665 11.504 ( -0.825 3.367 -0.393) 3.489 11.571 ( 0.350 -4.026 -1.376) 4.268 11.916 ( 0.923 2.300 0.552) 2.539 11.964 ( 2.310 -2.517 1.068) 3.580 12.142 ( 3.653 3.253 -1.868) 5.236 12.189 ( 5.475 -1.415 -0.409) 5.669 12.461 ( -5.730 9.465 0.006) 11.064 12.546 ( -7.402 0.608 -5.170) 9.049 12.741 ( -2.044 1.232 0.387) 2.418 12.772 ( -0.246 -1.924 0.694) 2.060 ======================= Grid point 35 (20/30) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -0.627 3.160 -0.717) 3.300 0.473 ( -1.994 1.912 -0.270) 2.776 0.524 ( -0.472 -3.488 1.970) 4.034 0.610 ( -3.647 -3.257 -3.041) 5.758 0.659 ( 2.739 2.086 -2.686) 4.367 0.729 ( 1.341 0.975 -0.598) 1.762 0.751 ( 1.003 -2.325 -4.008) 4.741 0.802 ( 3.263 -1.613 -1.290) 3.862 0.876 ( -0.028 5.070 3.304) 6.052 0.913 ( -4.566 1.588 -0.186) 4.838 0.940 ( 1.312 1.219 6.328) 6.576 0.976 ( 0.160 -2.359 5.476) 5.965 0.983 ( -0.813 0.504 4.083) 4.193 1.053 ( -0.536 -4.441 0.513) 4.502 1.086 ( 0.889 -0.755 5.263) 5.390 1.114 ( -0.058 -1.399 5.585) 5.758 1.158 ( 0.611 0.537 -0.681) 1.061 1.202 ( 1.924 -1.208 0.935) 2.457 1.280 ( -1.657 0.964 1.943) 2.730 1.302 ( 0.964 -0.110 -2.846) 3.007 1.317 ( -1.159 -0.925 -2.079) 2.553 1.344 ( -2.424 -3.217 -3.439) 5.297 1.359 ( 0.487 0.996 -1.925) 2.221 1.423 ( 0.919 -3.343 -1.260) 3.688 1.435 ( -1.763 -1.369 1.390) 2.629 1.450 ( -1.472 -2.968 0.428) 3.341 1.507 ( -3.143 2.214 2.123) 4.392 1.529 ( -1.773 0.231 1.500) 2.334 1.589 ( 1.133 2.891 -3.404) 4.607 1.613 ( 1.324 1.027 -3.405) 3.795 1.628 ( -0.374 3.620 0.341) 3.656 1.673 ( -0.582 -0.578 -1.387) 1.612 1.688 ( -1.558 -0.653 -1.639) 2.354 1.706 ( 1.254 -3.105 -1.583) 3.704 1.731 ( -0.557 2.129 2.907) 3.646 1.764 ( -1.157 -0.937 -1.349) 2.009 1.785 ( -0.419 0.007 0.802) 0.905 1.795 ( -2.174 -1.151 2.360) 3.409 1.836 ( 2.995 0.825 2.801) 4.183 1.856 ( 3.520 -1.418 -2.814) 4.724 1.912 ( 3.467 3.435 1.697) 5.167 1.929 ( 0.381 1.677 -1.205) 2.100 1.959 ( 1.021 1.680 1.434) 2.433 1.978 ( 0.666 1.625 0.232) 1.771 2.001 ( -0.634 0.001 0.171) 0.657 2.017 ( 2.779 -1.546 0.802) 3.280 2.030 ( -1.652 0.601 -0.756) 1.913 2.053 ( 2.451 0.852 -2.982) 3.953 2.065 ( -0.789 1.411 2.003) 2.574 2.075 ( -0.147 0.092 -0.220) 0.280 2.117 ( -0.498 0.232 -1.139) 1.265 2.132 ( -0.996 -0.144 0.927) 1.368 2.183 ( 2.178 -1.176 0.405) 2.508 2.209 ( -0.644 -2.441 -1.210) 2.800 2.234 ( -2.955 0.906 0.975) 3.241 2.263 ( 1.664 1.585 0.437) 2.339 2.294 ( -0.454 1.304 1.192) 1.824 2.296 ( -0.237 2.258 1.221) 2.578 2.312 ( -1.109 0.548 0.144) 1.245 2.326 ( -2.146 -0.402 -0.978) 2.393 2.363 ( -0.164 -0.719 2.202) 2.322 2.382 ( -0.997 -1.343 1.119) 2.012 2.399 ( -1.783 3.252 -3.155) 4.870 2.443 ( -0.232 -1.169 -1.254) 1.730 2.467 ( -0.680 0.922 -1.456) 1.852 2.477 ( -1.163 2.215 -0.484) 2.548 2.510 ( 0.651 2.758 -0.769) 2.936 2.529 ( 0.590 -1.202 -1.621) 2.102 2.578 ( -0.503 1.581 -1.966) 2.573 2.596 ( -0.467 -0.153 -0.065) 0.495 2.615 ( -1.612 3.242 -0.517) 3.657 2.620 ( 2.653 -0.553 -2.037) 3.390 2.639 ( -0.395 -0.751 -0.791) 1.160 2.668 ( 1.207 -1.159 0.269) 1.695 2.680 ( 2.992 1.953 3.636) 5.098 2.720 ( 3.700 -0.206 -2.447) 4.441 2.741 ( 1.159 2.689 -0.180) 2.933 2.763 ( 1.010 2.364 1.689) 3.076 2.784 ( -0.549 -1.995 0.163) 2.075 2.791 ( -0.580 0.044 -1.697) 1.794 2.834 ( -0.825 -2.030 -0.222) 2.202 2.845 ( 1.484 -2.172 -0.377) 2.657 2.871 ( -0.699 -0.670 -0.867) 1.300 2.894 ( -0.418 -0.835 -0.027) 0.934 2.921 ( 1.588 0.869 0.957) 2.048 2.952 ( 1.890 -0.436 -1.326) 2.349 2.968 ( -1.094 1.601 -0.377) 1.975 2.999 ( -0.292 -2.232 -1.008) 2.467 3.024 ( 1.834 0.103 -0.001) 1.837 3.058 ( -0.398 -1.157 1.547) 1.973 3.076 ( 0.089 -2.423 1.565) 2.886 3.096 ( 0.734 -3.525 0.958) 3.726 3.107 ( -0.045 -0.110 1.225) 1.231 3.132 ( -0.792 -0.574 0.086) 0.982 3.187 ( -0.239 -1.373 -2.123) 2.540 3.240 ( 0.430 -4.994 -3.737) 6.252 3.250 ( -0.735 2.281 2.036) 3.145 3.289 ( -0.088 -0.672 -1.434) 1.586 3.306 ( -0.960 -0.563 2.060) 2.342 3.333 ( -0.098 -1.902 0.624) 2.004 3.466 ( 0.515 1.013 2.229) 2.502 3.486 ( -0.988 -0.475 1.970) 2.254 3.508 ( 0.539 0.511 3.472) 3.551 3.532 ( -1.748 -1.727 6.282) 6.746 3.628 ( -1.533 2.869 -2.642) 4.191 3.693 ( -1.658 -2.997 -1.092) 3.594 3.790 ( 2.402 1.674 0.062) 2.928 3.826 ( 1.057 -0.274 -0.712) 1.304 3.917 ( -0.127 3.020 -1.646) 3.441 3.944 ( 0.355 1.272 -6.942) 7.066 3.974 ( -2.092 -0.424 -1.616) 2.677 4.004 ( -1.062 -2.898 -6.243) 6.964 4.329 ( -2.046 6.138 2.665) 6.997 4.400 ( 2.049 6.172 0.353) 6.513 4.469 ( -0.904 -8.361 2.213) 8.696 4.523 ( 1.397 -6.001 0.346) 6.171 4.798 ( -0.670 0.844 5.222) 5.332 4.819 ( -0.678 -1.180 5.183) 5.359 5.016 ( 0.929 2.389 -3.815) 4.596 5.039 ( 0.698 0.234 -4.037) 4.104 6.532 ( -2.973 0.766 -0.888) 3.196 6.549 ( -0.675 0.950 -0.799) 1.413 6.577 ( 0.046 -1.480 -1.267) 1.949 6.605 ( 2.484 -2.517 -1.124) 3.711 6.845 ( -4.441 1.302 -0.918) 4.718 6.871 ( -5.184 -0.995 -1.382) 5.457 6.981 ( -0.342 0.015 -0.791) 0.862 6.999 ( -1.857 -1.980 -1.176) 2.958 7.203 ( 2.590 1.852 0.951) 3.323 7.221 ( 3.598 0.195 -0.391) 3.624 7.282 ( -0.278 2.653 0.370) 2.693 7.338 ( -0.336 -3.048 -0.964) 3.214 7.548 ( 4.159 5.790 10.725) 12.878 7.586 ( -0.066 3.352 4.767) 5.828 7.623 ( 2.708 -1.277 7.347) 7.933 7.657 ( -1.197 -5.109 10.692) 11.910 7.997 ( -1.553 9.921 -3.510) 10.638 8.047 ( -0.983 6.864 -0.813) 6.982 8.196 ( -1.426 -2.394 -1.614) 3.220 8.284 ( -3.509 3.044 -9.345) 10.436 8.331 ( 1.478 -9.084 -1.285) 9.293 8.392 ( 1.852 -3.523 -6.325) 7.473 8.792 ( -0.706 4.460 1.496) 4.757 8.924 ( 5.233 -9.565 -4.440) 11.772 9.222 ( -1.156 -1.899 1.510) 2.688 9.270 ( 3.344 -7.241 -0.742) 8.010 9.562 ( -3.958 5.283 2.990) 7.247 9.656 ( -3.249 -2.682 1.202) 4.381 10.001 ( 0.276 6.759 7.743) 10.281 10.206 ( 1.207 -12.648 4.925) 13.626 10.540 ( -3.308 9.708 -7.428) 12.664 10.700 ( -3.610 -6.483 -7.448) 10.514 10.830 ( -0.079 7.082 6.224) 9.429 10.993 ( -0.369 -10.248 4.194) 11.079 11.087 ( 2.604 7.769 -0.892) 8.242 11.198 ( 1.722 -4.072 -3.094) 5.396 11.429 ( 3.085 3.128 1.543) 4.657 11.468 ( 2.542 -0.517 0.108) 2.597 11.488 ( -0.416 3.354 1.573) 3.728 11.566 ( 0.074 -5.328 0.156) 5.331 11.919 ( -0.535 2.960 -1.084) 3.198 11.984 ( -0.749 -3.759 -0.856) 3.927 12.209 ( 2.677 4.169 -1.334) 5.131 12.225 ( -4.598 2.243 -1.210) 5.257 12.386 ( -2.866 4.969 -1.740) 5.994 12.434 ( 6.889 -0.393 -1.607) 7.085 12.725 ( 0.359 1.585 1.372) 2.127 12.763 ( -0.641 -2.465 -0.137) 2.551 ======================= Grid point 36 (21/30) ======================= q-point: (-0.25 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 1.008 10.067 0.010) 10.117 0.488 ( -2.131 3.314 -1.536) 4.229 0.538 ( 2.802 -0.471 0.236) 2.851 0.564 ( -0.175 -3.815 2.307) 4.461 0.667 ( -0.556 -1.254 0.542) 1.475 0.751 ( 4.252 -7.370 -4.891) 9.814 0.823 ( 0.839 2.533 -0.442) 2.705 0.828 ( 1.886 2.468 0.877) 3.227 0.873 ( 0.540 3.019 2.123) 3.730 0.936 ( 1.868 -1.162 1.349) 2.581 0.975 ( 0.460 1.268 2.600) 2.929 1.039 ( 1.516 -0.242 2.992) 3.363 1.047 ( 0.877 -2.359 0.356) 2.542 1.086 ( 3.053 -1.717 2.735) 4.444 1.149 ( 0.723 4.448 1.239) 4.673 1.188 ( 2.951 1.995 0.556) 3.605 1.228 ( 2.780 -3.154 3.122) 5.237 1.236 ( -0.373 -2.319 1.150) 2.615 1.271 ( 1.413 2.535 0.782) 3.005 1.296 ( 2.422 -1.750 -3.879) 4.896 1.317 ( 2.327 -0.699 -1.242) 2.729 1.341 ( -0.906 2.501 0.148) 2.664 1.373 ( 5.581 -2.234 1.321) 6.155 1.421 ( 0.206 -2.181 1.701) 2.774 1.442 ( 0.599 1.102 3.030) 3.280 1.483 ( 1.049 -3.017 1.470) 3.516 1.486 ( 1.428 1.043 0.385) 1.810 1.505 ( 0.640 -0.351 -0.870) 1.136 1.592 ( 2.520 0.352 -1.099) 2.771 1.617 ( -0.667 -2.288 -1.595) 2.868 1.639 ( -0.435 0.211 -1.890) 1.951 1.663 ( 3.157 0.910 -0.234) 3.294 1.676 ( -0.804 -0.523 1.192) 1.530 1.689 ( -0.434 -1.637 -1.891) 2.539 1.726 ( 0.025 2.857 0.789) 2.964 1.766 ( -0.673 -0.476 0.232) 0.856 1.785 ( 1.348 1.842 1.428) 2.693 1.847 ( 4.254 -2.787 -0.168) 5.089 1.859 ( -4.132 1.715 -3.019) 5.397 1.902 ( -2.421 -1.525 -2.571) 3.847 1.920 ( 2.182 -0.172 0.627) 2.277 1.934 ( 3.328 -0.144 1.099) 3.507 1.964 ( -1.906 1.249 -1.881) 2.954 1.978 ( -0.017 1.196 0.349) 1.246 2.000 ( -0.098 2.283 -1.157) 2.562 2.025 ( -0.426 3.112 -1.882) 3.662 2.056 ( 2.638 -1.609 1.315) 3.358 2.069 ( -1.692 -0.226 0.282) 1.730 2.090 ( -0.037 1.911 -2.510) 3.155 2.106 ( 1.549 2.128 0.726) 2.730 2.114 ( 2.949 -0.516 0.396) 3.020 2.134 ( 1.573 -0.002 0.573) 1.674 2.160 ( -3.086 -0.161 0.634) 3.155 2.174 ( 0.651 -2.791 -0.884) 2.999 2.218 ( -1.051 0.221 -0.587) 1.224 2.240 ( -0.456 4.779 0.091) 4.801 2.258 ( -1.463 -0.980 -0.913) 1.983 2.294 ( 0.186 0.240 -0.605) 0.677 2.316 ( -0.893 -0.845 -0.325) 1.272 2.320 ( -0.795 -1.555 0.117) 1.751 2.366 ( -1.231 1.515 3.435) 3.951 2.399 ( -0.286 1.321 1.375) 1.929 2.413 ( 0.935 -0.551 2.772) 2.976 2.438 ( 0.659 -0.839 0.530) 1.191 2.440 ( 2.457 0.055 1.123) 2.702 2.457 ( -0.818 -0.288 -0.471) 0.987 2.497 ( 0.028 1.308 0.124) 1.315 2.516 ( -1.228 0.076 -1.093) 1.646 2.530 ( -2.293 2.774 0.104) 3.600 2.562 ( 0.466 0.823 -1.823) 2.054 2.593 ( -1.791 -0.124 -0.433) 1.847 2.612 ( 0.599 -0.391 -0.653) 0.969 2.622 ( -2.037 -2.715 0.007) 3.395 2.660 ( 2.542 -2.617 -2.964) 4.701 2.691 ( -2.880 1.467 -1.573) 3.595 2.711 ( -1.469 -0.848 -0.815) 1.882 2.769 ( -0.400 1.538 -2.222) 2.732 2.776 ( -2.050 -0.460 -2.008) 2.907 2.793 ( -3.850 0.500 0.084) 3.883 2.826 ( 2.058 -1.236 0.950) 2.582 2.840 ( 3.082 5.872 2.347) 7.034 2.863 ( 1.779 1.001 -0.386) 2.077 2.872 ( 0.168 -0.515 -3.985) 4.022 2.916 ( 3.356 0.888 0.806) 3.564 2.932 ( 1.168 1.470 -1.242) 2.251 2.948 ( -0.289 0.393 -0.581) 0.759 2.995 ( -0.113 0.129 1.265) 1.277 3.012 ( 0.206 -0.047 -0.226) 0.309 3.023 ( 2.084 -0.042 -1.154) 2.382 3.038 ( -1.505 1.264 -0.986) 2.199 3.076 ( -1.393 -6.103 1.352) 6.404 3.102 ( -0.397 -3.669 1.057) 3.839 3.126 ( -0.095 0.255 -0.037) 0.275 3.148 ( -0.528 -2.667 1.120) 2.940 3.199 ( 2.391 -1.771 -1.486) 3.326 3.208 ( 2.553 -3.486 -1.651) 4.625 3.268 ( -1.227 1.610 2.993) 3.613 3.294 ( 1.919 1.046 -1.098) 2.445 3.308 ( -0.015 -1.297 0.886) 1.570 3.332 ( -0.322 -2.237 -0.178) 2.267 3.417 ( -3.912 2.352 2.039) 4.999 3.462 ( -3.761 -1.823 0.576) 4.218 3.549 ( -0.372 0.332 3.233) 3.271 3.567 ( 1.701 -0.763 3.569) 4.027 3.615 ( 0.979 1.405 0.212) 1.726 3.673 ( 0.005 -3.041 -0.451) 3.074 3.777 ( -4.137 2.784 -0.800) 5.050 3.804 ( -0.988 0.696 -0.218) 1.228 3.873 ( -2.582 1.814 -0.880) 3.276 3.925 ( 1.735 -2.139 -1.561) 3.166 3.969 ( 3.773 -0.206 -2.718) 4.654 3.992 ( 3.003 -2.050 -3.143) 4.806 4.317 ( -0.842 7.775 1.802) 8.025 4.433 ( -0.046 4.193 0.197) 4.198 4.484 ( 1.362 -7.031 0.823) 7.209 4.549 ( 0.634 -4.752 0.149) 4.796 4.809 ( -2.097 0.784 4.373) 4.913 4.828 ( -2.589 -0.773 5.193) 5.854 4.980 ( -0.879 1.746 -3.974) 4.429 4.999 ( -0.636 0.092 -4.456) 4.502 6.506 ( 0.644 0.973 0.362) 1.222 6.527 ( -0.141 -1.039 0.609) 1.213 6.632 ( 3.897 2.005 -0.494) 4.411 6.678 ( 5.752 -2.625 -1.868) 6.593 6.750 ( -4.272 1.220 3.470) 5.638 6.791 ( -1.222 -2.666 3.802) 4.802 6.970 ( -1.162 -0.277 -0.270) 1.225 6.987 ( -0.109 -2.010 0.716) 2.136 7.229 ( -1.162 1.449 -2.462) 3.084 7.237 ( 0.294 0.826 -0.449) 0.985 7.276 ( -1.698 1.003 0.127) 1.976 7.309 ( -0.424 -1.978 -0.418) 2.066 7.532 ( -3.460 5.496 2.961) 7.138 7.609 ( -3.019 -3.010 2.960) 5.190 7.776 ( -0.306 4.141 5.625) 6.992 7.837 ( 6.526 -1.857 10.151) 12.210 7.917 ( 0.267 5.701 -6.071) 8.333 7.995 ( -3.163 -1.061 -4.361) 5.490 8.142 ( -0.019 4.779 -3.265) 5.788 8.181 ( 0.135 9.473 -0.526) 9.488 8.279 ( -3.833 -7.602 -2.969) 9.016 8.362 ( -0.869 -7.677 -2.481) 8.114 8.772 ( -0.489 8.225 -0.865) 8.285 8.979 ( -2.047 -13.701 -0.697) 13.870 9.234 ( 5.088 6.337 0.592) 8.149 9.413 ( 10.521 -12.396 -2.778) 16.495 9.658 ( 8.876 5.684 8.042) 13.258 9.731 ( 8.417 -1.283 2.065) 8.761 10.008 ( -5.382 3.439 3.618) 7.340 10.166 ( -6.861 -11.948 -1.201) 13.830 10.328 ( -11.689 4.036 1.260) 12.430 10.421 ( -16.182 -5.051 -0.738) 16.968 10.933 ( 4.026 4.419 4.800) 7.666 11.029 ( -0.307 -5.754 2.412) 6.247 11.143 ( 3.107 3.427 -3.200) 5.624 11.188 ( 0.725 -0.606 -3.408) 3.536 11.453 ( -1.110 2.521 -4.190) 5.014 11.491 ( -0.634 -0.945 -1.523) 1.901 11.503 ( 1.501 3.573 2.211) 4.462 11.574 ( 0.146 -3.179 -0.998) 3.335 11.893 ( -1.373 2.557 1.086) 3.099 11.939 ( -2.700 -2.034 0.682) 3.449 12.121 ( -3.217 2.207 -1.644) 4.233 12.171 ( -3.538 -2.869 -0.097) 4.556 12.413 ( 4.891 12.374 -0.831) 13.331 12.584 ( 7.083 -4.929 -5.086) 10.016 12.772 ( 1.817 1.079 -0.178) 2.121 12.786 ( 3.660 0.131 1.177) 3.847 ======================= Grid point 45 (22/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -4.137 0.000 -6.640) 7.823 0.501 ( 4.137 0.000 6.640) 7.823 0.576 ( 3.329 0.000 -10.382) 10.902 0.576 ( -3.329 0.000 10.382) 10.902 0.735 ( 0.268 0.000 -4.202) 4.210 0.735 ( -0.268 0.000 4.202) 4.210 0.791 ( 3.346 0.000 -3.019) 4.507 0.791 ( -3.346 0.000 3.019) 4.507 0.925 ( 1.688 0.000 -4.109) 4.443 0.925 ( -1.688 0.000 4.109) 4.443 1.044 ( 3.980 0.000 -1.792) 4.365 1.044 ( -3.980 0.000 1.792) 4.365 1.130 ( -3.592 0.000 0.039) 3.592 1.130 ( 3.592 0.000 -0.039) 3.592 1.191 ( -1.029 0.000 -5.432) 5.529 1.191 ( 1.029 0.000 5.432) 5.529 1.199 ( 2.889 0.000 -6.411) 7.032 1.199 ( -2.889 0.000 6.411) 7.032 1.273 ( -2.997 0.000 -3.271) 4.436 1.273 ( 2.997 0.000 3.271) 4.436 1.363 ( 1.140 0.000 -1.829) 2.155 1.363 ( -1.140 0.000 1.829) 2.155 1.436 ( 2.011 0.000 -0.922) 2.212 1.436 ( -2.011 0.000 0.922) 2.212 1.468 ( -0.679 0.000 -2.168) 2.272 1.468 ( 0.679 0.000 2.168) 2.272 1.557 ( -0.377 0.000 -2.852) 2.877 1.557 ( 0.377 0.000 2.852) 2.877 1.585 ( 3.044 0.000 -2.748) 4.101 1.585 ( -3.044 0.000 2.748) 4.101 1.664 ( 1.150 0.000 -1.686) 2.041 1.664 ( -1.150 0.000 1.686) 2.041 1.698 ( 1.155 0.000 -0.845) 1.430 1.698 ( -1.155 0.000 0.845) 1.430 1.734 ( -2.600 0.000 -2.997) 3.968 1.734 ( 2.600 0.000 2.997) 3.968 1.771 ( -1.679 0.000 -3.423) 3.813 1.771 ( 1.679 0.000 3.423) 3.813 1.842 ( 0.793 0.000 -0.558) 0.969 1.842 ( -0.793 0.000 0.558) 0.969 1.932 ( -0.627 0.000 -3.299) 3.358 1.932 ( 0.627 0.000 3.299) 3.358 1.964 ( -1.358 0.000 -3.235) 3.509 1.964 ( 1.358 0.000 3.235) 3.509 2.005 ( 1.311 0.000 -2.573) 2.888 2.005 ( -1.311 0.000 2.573) 2.888 2.063 ( -3.317 0.000 -4.069) 5.250 2.063 ( 3.317 0.000 4.069) 5.250 2.070 ( 2.112 0.000 -1.109) 2.385 2.070 ( -2.112 0.000 1.109) 2.385 2.076 ( -0.445 0.000 0.094) 0.455 2.076 ( 0.445 0.000 -0.094) 0.455 2.176 ( -3.039 0.000 -0.511) 3.081 2.176 ( 3.039 0.000 0.511) 3.081 2.232 ( 0.643 0.000 -2.108) 2.204 2.232 ( -0.643 0.000 2.108) 2.204 2.294 ( -2.521 0.000 0.684) 2.612 2.294 ( 2.521 0.000 -0.684) 2.612 2.344 ( -1.524 0.000 -2.469) 2.901 2.344 ( 1.524 0.000 2.469) 2.901 2.384 ( -1.649 0.000 -1.165) 2.019 2.384 ( 1.649 0.000 1.165) 2.019 2.428 ( -3.081 0.000 -2.891) 4.225 2.428 ( 3.081 0.000 2.891) 4.225 2.453 ( -3.310 0.000 -0.588) 3.362 2.453 ( 3.310 0.000 0.588) 3.362 2.509 ( -2.594 0.000 -1.969) 3.257 2.509 ( 2.594 0.000 1.969) 3.257 2.538 ( -1.007 0.000 -2.186) 2.407 2.538 ( 1.007 0.000 2.186) 2.407 2.553 ( -4.599 0.000 -0.021) 4.599 2.553 ( 4.599 0.000 0.021) 4.599 2.611 ( -0.910 0.000 -2.707) 2.856 2.611 ( 0.910 0.000 2.707) 2.856 2.684 ( -7.230 0.000 1.389) 7.362 2.684 ( 7.230 0.000 -1.389) 7.362 2.715 ( -3.137 0.000 -4.718) 5.666 2.715 ( 3.137 0.000 4.718) 5.666 2.806 ( -5.297 0.000 -1.212) 5.434 2.806 ( 5.297 0.000 1.212) 5.434 2.834 ( -3.735 0.000 0.658) 3.793 2.834 ( 3.735 0.000 -0.658) 3.793 2.861 ( -1.850 0.000 -3.375) 3.849 2.861 ( 1.850 0.000 3.375) 3.849 2.989 ( -0.852 0.000 -3.905) 3.997 2.989 ( 0.852 0.000 3.905) 3.997 3.009 ( -2.803 0.000 0.643) 2.876 3.009 ( 2.803 0.000 -0.643) 2.876 3.077 ( 0.203 0.000 -1.066) 1.085 3.077 ( -0.203 0.000 1.066) 1.085 3.103 ( -0.361 0.000 -2.048) 2.080 3.103 ( 0.361 0.000 2.048) 2.080 3.156 ( -2.136 0.000 -0.409) 2.175 3.156 ( 2.136 0.000 0.409) 2.175 3.211 ( -2.511 0.000 -0.083) 2.512 3.211 ( 2.511 0.000 0.083) 2.512 3.304 ( -0.508 0.000 -2.106) 2.166 3.304 ( 0.508 0.000 2.106) 2.166 3.336 ( 2.426 0.000 -2.903) 3.783 3.336 ( -2.426 0.000 2.903) 3.783 3.518 ( -1.807 0.000 0.550) 1.889 3.518 ( 1.807 0.000 -0.550) 1.889 3.580 ( -0.098 0.000 -2.779) 2.781 3.580 ( 0.098 0.000 2.779) 2.781 3.708 ( -1.786 0.000 -7.057) 7.279 3.708 ( 1.786 0.000 7.057) 7.279 3.802 ( 2.359 0.000 -1.769) 2.949 3.802 ( -2.359 0.000 1.769) 2.949 3.846 ( -4.115 0.000 -1.745) 4.469 3.846 ( 4.115 0.000 1.745) 4.469 3.987 ( 5.188 0.000 -7.280) 8.940 3.987 ( -5.188 0.000 7.280) 8.940 4.308 ( 0.287 0.000 -4.873) 4.881 4.308 ( -0.287 0.000 4.873) 4.881 4.639 ( -1.358 0.000 -1.331) 1.901 4.639 ( 1.358 0.000 1.331) 1.901 4.825 ( 0.158 0.000 -1.777) 1.784 4.825 ( -0.158 0.000 1.777) 1.784 4.898 ( -0.404 0.000 -0.912) 0.997 4.898 ( 0.404 0.000 0.912) 0.997 6.556 ( -1.404 0.000 -0.414) 1.463 6.556 ( 1.404 0.000 0.414) 1.463 6.778 ( -0.421 0.000 -2.382) 2.419 6.778 ( 0.421 0.000 2.382) 2.419 6.880 ( 4.130 0.000 -2.866) 5.027 6.880 ( -4.130 0.000 2.866) 5.027 6.941 ( 1.595 0.000 -4.383) 4.665 6.941 ( -1.595 0.000 4.383) 4.665 7.116 ( -1.287 0.000 -0.851) 1.543 7.116 ( 1.287 0.000 0.851) 1.543 7.369 ( -1.143 0.000 -0.089) 1.147 7.369 ( 1.143 0.000 0.089) 1.147 7.424 ( -1.547 0.000 -6.054) 6.248 7.424 ( 1.547 0.000 6.054) 6.248 7.832 ( -9.360 0.000 -3.631) 10.039 7.832 ( 9.360 0.000 3.631) 10.039 7.999 ( -8.217 0.000 1.737) 8.399 7.999 ( 8.217 0.000 -1.737) 8.399 8.094 ( -5.937 0.000 0.325) 5.946 8.094 ( 5.937 0.000 -0.325) 5.946 8.244 ( 3.125 0.000 -2.606) 4.069 8.244 ( -3.125 0.000 2.606) 4.069 8.768 ( -5.646 0.000 -0.574) 5.675 8.768 ( 5.646 0.000 0.574) 5.675 9.685 ( 1.069 0.000 -8.736) 8.801 9.685 ( -1.069 0.000 8.736) 8.801 10.018 ( -4.281 0.000 0.447) 4.305 10.018 ( 4.281 0.000 -0.447) 4.305 10.175 ( -10.270 0.000 -5.952) 11.870 10.175 ( 10.270 0.000 5.952) 11.870 10.445 ( -16.301 0.000 -2.027) 16.427 10.445 ( 16.301 0.000 2.027) 16.427 10.836 ( -15.684 0.000 -6.569) 17.004 10.836 ( 15.684 0.000 6.569) 17.004 11.175 ( 14.098 0.000 -7.613) 16.022 11.175 ( -14.098 0.000 7.613) 16.022 11.320 ( -1.270 0.000 -0.558) 1.387 11.320 ( 1.270 0.000 0.558) 1.387 11.623 ( 4.105 0.000 -7.929) 8.929 11.623 ( -4.105 0.000 7.929) 8.929 11.895 ( 1.237 0.000 -0.707) 1.425 11.895 ( -1.237 0.000 0.707) 1.425 12.022 ( 3.727 0.000 -10.687) 11.318 12.022 ( -3.727 0.000 10.687) 11.318 12.189 ( 4.734 0.000 -2.712) 5.456 12.189 ( -4.734 0.000 2.712) 5.456 12.770 ( 0.886 0.000 -1.112) 1.422 12.770 ( -0.886 0.000 1.112) 1.422 ======================= Grid point 47 (23/30) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.107 0.000 -10.094) 10.095 0.516 ( -5.033 0.000 1.309) 5.201 0.598 ( 5.608 0.000 -10.494) 11.899 0.655 ( 0.744 0.000 7.939) 7.973 0.712 ( -3.840 0.000 2.230) 4.440 0.741 ( 2.944 0.000 -3.276) 4.405 0.770 ( -1.182 0.000 2.631) 2.885 0.818 ( 0.250 0.000 -3.203) 3.213 0.884 ( -5.312 0.000 6.547) 8.431 0.908 ( 0.376 0.000 -6.003) 6.015 0.992 ( -1.215 0.000 4.268) 4.438 1.006 ( -4.507 0.000 -1.755) 4.837 1.076 ( -5.759 0.000 -1.414) 5.930 1.116 ( 0.324 0.000 2.679) 2.699 1.168 ( -3.242 0.000 -3.406) 4.702 1.183 ( 1.043 0.000 -1.198) 1.589 1.189 ( 0.721 0.000 2.071) 2.192 1.198 ( 5.858 0.000 -6.157) 8.498 1.290 ( 1.590 0.000 5.740) 5.956 1.326 ( 1.016 0.000 2.004) 2.247 1.374 ( 0.561 0.000 -1.770) 1.857 1.378 ( 0.223 0.000 0.589) 0.630 1.401 ( -1.990 0.000 -2.227) 2.986 1.441 ( -1.559 0.000 3.512) 3.842 1.478 ( 1.298 0.000 -0.097) 1.301 1.494 ( -5.588 0.000 2.878) 6.285 1.517 ( -0.312 0.000 0.753) 0.815 1.557 ( -3.950 0.000 -1.271) 4.149 1.602 ( -1.594 0.000 1.715) 2.341 1.614 ( -2.535 0.000 -1.402) 2.897 1.629 ( 0.701 0.000 -1.373) 1.541 1.653 ( 0.955 0.000 1.042) 1.413 1.655 ( 0.333 0.000 4.147) 4.161 1.696 ( 5.518 0.000 -1.807) 5.807 1.734 ( 0.691 0.000 2.416) 2.513 1.747 ( -3.498 0.000 -2.218) 4.142 1.770 ( 2.689 0.000 0.220) 2.698 1.804 ( 0.373 0.000 -0.591) 0.699 1.812 ( -0.061 0.000 2.841) 2.842 1.878 ( 1.582 0.000 -0.742) 1.748 1.912 ( -2.515 0.000 0.133) 2.519 1.929 ( 1.669 0.000 -1.121) 2.011 1.938 ( -2.920 0.000 -0.138) 2.923 1.973 ( 0.005 0.000 -1.811) 1.811 1.974 ( -2.164 0.000 0.695) 2.273 1.992 ( -2.868 0.000 0.051) 2.869 2.009 ( 0.227 0.000 0.028) 0.228 2.035 ( -1.646 0.000 0.880) 1.866 2.038 ( -0.597 0.000 -0.246) 0.646 2.078 ( 0.016 0.000 -0.462) 0.462 2.102 ( -0.177 0.000 -1.352) 1.364 2.111 ( -0.049 0.000 -2.337) 2.337 2.127 ( -0.070 0.000 -0.902) 0.905 2.195 ( -2.071 0.000 1.480) 2.546 2.199 ( -3.597 0.000 0.127) 3.599 2.220 ( -2.100 0.000 0.816) 2.253 2.261 ( -2.840 0.000 0.314) 2.857 2.275 ( 0.574 0.000 -1.539) 1.643 2.320 ( 2.333 0.000 -0.030) 2.334 2.340 ( -1.063 0.000 -6.969) 7.050 2.341 ( -2.006 0.000 2.315) 3.063 2.377 ( -1.375 0.000 0.500) 1.463 2.386 ( -8.138 0.000 1.384) 8.254 2.429 ( -0.436 0.000 2.047) 2.093 2.431 ( -2.877 0.000 -1.890) 3.442 2.448 ( 3.157 0.000 -1.751) 3.610 2.462 ( 1.777 0.000 -1.086) 2.083 2.499 ( -2.939 0.000 3.779) 4.787 2.516 ( -0.793 0.000 -3.304) 3.397 2.543 ( 4.009 0.000 2.408) 4.677 2.565 ( -1.353 0.000 1.650) 2.134 2.604 ( -0.115 0.000 -1.082) 1.088 2.623 ( 0.080 0.000 -0.296) 0.306 2.625 ( 2.450 0.000 1.334) 2.790 2.653 ( -1.008 0.000 -0.017) 1.008 2.677 ( -2.120 0.000 0.944) 2.321 2.733 ( 2.772 0.000 6.443) 7.014 2.800 ( 3.579 0.000 0.735) 3.653 2.808 ( 2.129 0.000 -3.290) 3.919 2.827 ( 4.887 0.000 0.316) 4.897 2.840 ( -1.427 0.000 -1.834) 2.324 2.852 ( 1.901 0.000 1.840) 2.646 2.863 ( -0.580 0.000 -0.589) 0.827 2.919 ( -1.650 0.000 -3.191) 3.592 2.944 ( -2.629 0.000 0.559) 2.688 2.956 ( 5.023 0.000 -2.955) 5.828 3.008 ( -0.903 0.000 2.105) 2.291 3.037 ( 0.017 0.000 -2.297) 2.297 3.094 ( 2.090 0.000 0.546) 2.160 3.107 ( -1.913 0.000 5.030) 5.381 3.128 ( 0.580 0.000 2.407) 2.476 3.132 ( 2.938 0.000 -0.438) 2.971 3.181 ( 0.947 0.000 1.547) 1.814 3.186 ( 1.407 0.000 -1.353) 1.953 3.207 ( 5.111 0.000 0.983) 5.205 3.237 ( -0.056 0.000 -0.679) 0.681 3.311 ( -1.486 0.000 -2.481) 2.892 3.326 ( 2.525 0.000 -1.966) 3.201 3.346 ( 1.882 0.000 1.630) 2.489 3.365 ( 2.763 0.000 1.237) 3.027 3.450 ( -6.973 0.000 0.905) 7.031 3.507 ( -2.517 0.000 0.308) 2.536 3.543 ( -2.045 0.000 -3.559) 4.105 3.562 ( 1.160 0.000 -1.070) 1.578 3.647 ( 0.821 0.000 2.143) 2.295 3.721 ( -4.996 0.000 -2.084) 5.414 3.765 ( -0.788 0.000 5.784) 5.838 3.792 ( 1.803 0.000 -5.158) 5.464 3.833 ( 2.063 0.000 -2.007) 2.878 3.902 ( 0.366 0.000 -2.627) 2.653 3.927 ( -5.790 0.000 8.030) 9.900 4.019 ( 2.108 0.000 -7.374) 7.670 4.275 ( 1.286 0.000 -4.405) 4.589 4.319 ( -1.722 0.000 3.671) 4.055 4.643 ( 2.212 0.000 -0.728) 2.328 4.687 ( 0.033 0.000 4.212) 4.212 4.836 ( 2.105 0.000 -1.387) 2.521 4.854 ( 2.422 0.000 -0.992) 2.618 4.894 ( 0.052 0.000 0.529) 0.531 4.909 ( -0.399 0.000 0.632) 0.748 6.516 ( -1.079 0.000 -1.854) 2.145 6.588 ( 2.180 0.000 -0.436) 2.223 6.657 ( -7.811 0.000 -3.709) 8.647 6.714 ( -3.368 0.000 -1.169) 3.565 6.839 ( 0.759 0.000 -5.974) 6.022 6.859 ( -0.611 0.000 2.521) 2.594 6.998 ( -0.026 0.000 6.847) 6.848 7.086 ( 8.031 0.000 1.255) 8.128 7.106 ( 0.132 0.000 -0.665) 0.678 7.166 ( 1.651 0.000 1.380) 2.152 7.263 ( -2.966 0.000 -5.859) 6.567 7.318 ( -2.322 0.000 -0.469) 2.369 7.420 ( -0.460 0.000 0.444) 0.640 7.517 ( -6.233 0.000 -3.450) 7.124 7.611 ( 1.976 0.000 4.707) 5.105 7.884 ( -1.953 0.000 0.106) 1.956 7.891 ( -8.724 0.000 2.257) 9.012 7.980 ( 0.612 0.000 7.322) 7.348 8.053 ( -1.396 0.000 -9.809) 9.907 8.117 ( 3.679 0.000 -15.256) 15.694 8.300 ( 5.689 0.000 3.857) 6.873 8.381 ( 4.976 0.000 5.957) 7.761 8.883 ( 14.975 0.000 -2.047) 15.114 9.031 ( 16.913 0.000 -2.749) 17.134 9.561 ( -9.688 0.000 -3.080) 10.166 9.602 ( -16.232 0.000 13.475) 21.096 9.730 ( -9.287 0.000 -6.413) 11.286 9.890 ( -10.560 0.000 6.077) 12.184 10.038 ( -1.794 0.000 -5.860) 6.128 10.066 ( -9.757 0.000 -0.622) 9.777 10.603 ( 16.593 0.000 1.919) 16.704 10.661 ( -1.031 0.000 -3.739) 3.878 10.730 ( 2.266 0.000 13.767) 13.952 10.904 ( -11.397 0.000 2.093) 11.587 11.263 ( 2.173 0.000 -5.650) 6.054 11.279 ( 11.576 0.000 11.288) 16.168 11.345 ( 1.343 0.000 6.477) 6.615 11.432 ( 5.769 0.000 -0.762) 5.819 11.473 ( -10.024 0.000 -1.256) 10.102 11.559 ( -0.717 0.000 -11.258) 11.281 11.894 ( 1.447 0.000 -2.025) 2.489 11.895 ( 1.731 0.000 0.169) 1.740 12.081 ( 3.526 0.000 -3.778) 5.167 12.117 ( 0.143 0.000 6.938) 6.940 12.164 ( 1.028 0.000 5.439) 5.535 12.330 ( 7.615 0.000 -2.306) 7.956 12.732 ( -2.534 0.000 0.744) 2.641 12.765 ( 0.349 0.000 -2.524) 2.548 ======================= Grid point 48 (24/30) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 7.327 0.000 -3.430) 8.090 0.377 ( -7.327 0.000 3.430) 8.090 0.635 ( 2.811 0.000 -5.222) 5.930 0.635 ( -2.811 0.000 5.222) 5.930 0.748 ( 3.517 0.000 -4.445) 5.668 0.748 ( -3.517 0.000 4.445) 5.668 0.764 ( -2.408 0.000 -4.899) 5.459 0.764 ( 2.408 0.000 4.899) 5.459 0.875 ( 0.011 0.000 -6.488) 6.488 0.875 ( -0.011 0.000 6.488) 6.488 0.949 ( 0.223 0.000 -1.162) 1.183 0.949 ( -0.223 0.000 1.162) 1.183 1.113 ( -1.209 0.000 -0.614) 1.356 1.113 ( 1.209 0.000 0.614) 1.356 1.136 ( -4.424 0.000 -0.651) 4.472 1.136 ( 4.424 0.000 0.651) 4.472 1.259 ( -4.004 0.000 -4.484) 6.012 1.259 ( 4.004 0.000 4.484) 6.012 1.326 ( -3.123 0.000 -0.410) 3.150 1.326 ( 3.123 0.000 0.410) 3.150 1.372 ( -0.155 0.000 -3.041) 3.045 1.372 ( 0.155 0.000 3.041) 3.045 1.422 ( -5.010 0.000 -5.180) 7.206 1.422 ( 5.010 0.000 5.180) 7.206 1.442 ( 1.722 0.000 -3.004) 3.462 1.442 ( -1.722 0.000 3.004) 3.462 1.510 ( -2.085 0.000 -0.736) 2.211 1.510 ( 2.085 0.000 0.736) 2.211 1.530 ( -3.372 0.000 1.012) 3.521 1.530 ( 3.372 0.000 -1.012) 3.521 1.662 ( 0.718 0.000 -3.698) 3.767 1.662 ( -0.718 0.000 3.698) 3.767 1.705 ( -4.263 0.000 0.699) 4.320 1.705 ( 4.263 0.000 -0.699) 4.320 1.766 ( -1.926 0.000 0.199) 1.936 1.766 ( 1.926 0.000 -0.199) 1.936 1.818 ( 4.613 0.000 -2.721) 5.356 1.818 ( -4.613 0.000 2.721) 5.356 1.840 ( -2.433 0.000 -1.855) 3.060 1.840 ( 2.433 0.000 1.855) 3.060 1.886 ( 1.225 0.000 -3.255) 3.478 1.886 ( -1.225 0.000 3.255) 3.478 1.950 ( -1.476 0.000 -1.349) 2.000 1.950 ( 1.476 0.000 1.349) 2.000 1.967 ( 0.463 0.000 -1.819) 1.877 1.967 ( -0.463 0.000 1.819) 1.877 2.013 ( -0.320 0.000 -0.650) 0.724 2.013 ( 0.320 0.000 0.650) 0.724 2.059 ( 0.898 0.000 -2.902) 3.038 2.059 ( -0.898 0.000 2.902) 3.038 2.072 ( -1.195 0.000 -4.874) 5.018 2.072 ( 1.195 0.000 4.874) 5.018 2.147 ( 1.953 0.000 -2.206) 2.946 2.147 ( -1.953 0.000 2.206) 2.946 2.182 ( -3.690 0.000 -0.217) 3.696 2.182 ( 3.690 0.000 0.217) 3.696 2.266 ( 2.744 0.000 -2.003) 3.397 2.266 ( -2.744 0.000 2.003) 3.397 2.274 ( 0.417 0.000 -0.761) 0.868 2.274 ( -0.417 0.000 0.761) 0.868 2.352 ( 0.324 0.000 -2.027) 2.053 2.352 ( -0.324 0.000 2.027) 2.053 2.386 ( 0.776 0.000 -1.509) 1.697 2.386 ( -0.776 0.000 1.509) 1.697 2.441 ( -3.412 0.000 -0.880) 3.523 2.441 ( 3.412 0.000 0.880) 3.523 2.490 ( 1.600 0.000 -2.158) 2.687 2.490 ( -1.600 0.000 2.158) 2.687 2.506 ( -1.883 0.000 -0.843) 2.063 2.506 ( 1.883 0.000 0.843) 2.063 2.597 ( -1.041 0.000 -0.326) 1.091 2.597 ( 1.041 0.000 0.326) 1.091 2.643 ( -0.188 0.000 -1.099) 1.115 2.643 ( 0.188 0.000 1.099) 1.115 2.688 ( -1.811 0.000 -4.069) 4.454 2.688 ( 1.811 0.000 4.069) 4.454 2.795 ( -0.316 0.000 -3.059) 3.075 2.795 ( 0.316 0.000 3.059) 3.075 2.798 ( 0.323 0.000 -3.665) 3.679 2.798 ( -0.323 0.000 3.665) 3.679 2.875 ( -0.100 0.000 -1.452) 1.456 2.875 ( 0.100 0.000 1.452) 1.456 2.904 ( 0.241 0.000 -0.911) 0.943 2.904 ( -0.241 0.000 0.911) 0.943 2.978 ( -0.798 0.000 -4.799) 4.865 2.978 ( 0.798 0.000 4.799) 4.865 3.024 ( 0.159 0.000 -3.240) 3.244 3.024 ( -0.159 0.000 3.240) 3.244 3.087 ( -1.701 0.000 -1.879) 2.535 3.087 ( 1.701 0.000 1.879) 2.535 3.129 ( -1.148 0.000 0.231) 1.171 3.129 ( 1.148 0.000 -0.231) 1.171 3.211 ( -0.892 0.000 -1.706) 1.925 3.211 ( 0.892 0.000 1.706) 1.925 3.270 ( -4.566 0.000 -3.752) 5.910 3.270 ( 4.566 0.000 3.752) 5.910 3.323 ( -1.906 0.000 -1.981) 2.749 3.323 ( 1.906 0.000 1.981) 2.749 3.356 ( -1.477 0.000 -1.384) 2.024 3.356 ( 1.477 0.000 1.384) 2.024 3.433 ( -3.818 0.000 -0.015) 3.818 3.433 ( 3.818 0.000 0.015) 3.818 3.579 ( -4.783 0.000 -0.888) 4.865 3.579 ( 4.783 0.000 0.888) 4.865 3.643 ( 3.774 0.000 -1.544) 4.078 3.643 ( -3.774 0.000 1.544) 4.078 3.792 ( -0.192 0.000 -3.373) 3.379 3.792 ( 0.192 0.000 3.373) 3.379 3.843 ( -2.526 0.000 -1.648) 3.017 3.843 ( 2.526 0.000 1.648) 3.017 3.957 ( -0.982 0.000 -8.403) 8.460 3.957 ( 0.982 0.000 8.403) 8.460 4.298 ( 2.824 0.000 -3.329) 4.366 4.298 ( -2.824 0.000 3.329) 4.366 4.687 ( 2.752 0.000 -3.281) 4.282 4.687 ( -2.752 0.000 3.281) 4.282 4.876 ( -0.970 0.000 -1.127) 1.487 4.876 ( 0.970 0.000 1.127) 1.487 4.894 ( 0.376 0.000 -0.768) 0.855 4.894 ( -0.376 0.000 0.768) 0.855 6.521 ( -2.926 0.000 -0.577) 2.983 6.521 ( 2.926 0.000 0.577) 2.983 6.641 ( -3.153 0.000 0.312) 3.168 6.641 ( 3.153 0.000 -0.312) 3.168 6.844 ( 1.740 0.000 -1.382) 2.222 6.844 ( -1.740 0.000 1.382) 2.222 7.061 ( -1.413 0.000 -5.919) 6.085 7.061 ( 1.413 0.000 5.919) 6.085 7.195 ( -0.483 0.000 -2.731) 2.773 7.195 ( 0.483 0.000 2.731) 2.773 7.254 ( -6.150 0.000 -0.691) 6.189 7.254 ( 6.150 0.000 0.691) 6.189 7.405 ( 0.787 0.000 -2.447) 2.570 7.405 ( -0.787 0.000 2.447) 2.570 7.747 ( -6.033 0.000 -0.716) 6.075 7.747 ( 6.033 0.000 0.716) 6.075 7.914 ( -2.335 0.000 -5.999) 6.437 7.914 ( 2.335 0.000 5.999) 6.437 8.065 ( 2.409 0.000 -13.928) 14.135 8.065 ( -2.409 0.000 13.928) 14.135 8.427 ( 3.828 0.000 -1.952) 4.297 8.427 ( -3.828 0.000 1.952) 4.297 9.221 ( -15.227 0.000 0.272) 15.230 9.221 ( 15.227 0.000 -0.272) 15.230 9.354 ( 15.578 0.000 -14.088) 21.003 9.354 ( -15.578 0.000 14.088) 21.003 9.698 ( -7.704 0.000 1.661) 7.881 9.698 ( 7.704 0.000 -1.661) 7.881 9.997 ( 0.140 0.000 -1.672) 1.678 9.997 ( -0.140 0.000 1.672) 1.678 10.672 ( -3.401 0.000 -1.524) 3.726 10.672 ( 3.401 0.000 1.524) 3.726 10.855 ( 8.876 0.000 -10.805) 13.984 10.855 ( -8.876 0.000 10.805) 13.984 11.279 ( -3.288 0.000 -1.912) 3.804 11.279 ( 3.288 0.000 1.912) 3.804 11.415 ( -3.638 0.000 -2.122) 4.212 11.415 ( 3.638 0.000 2.122) 4.212 11.501 ( 1.843 0.000 -14.495) 14.612 11.501 ( -1.843 0.000 14.495) 14.612 11.918 ( 1.500 0.000 -2.728) 3.113 11.918 ( -1.500 0.000 2.728) 3.113 12.105 ( 2.454 0.000 -3.647) 4.396 12.105 ( -2.454 0.000 3.647) 4.396 12.301 ( -3.785 0.000 -9.171) 9.921 12.301 ( 3.785 0.000 9.171) 9.921 12.741 ( -0.324 0.000 -4.200) 4.213 12.741 ( 0.324 0.000 4.200) 4.213 ======================= Grid point 51 (25/30) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -1.191 -1.061 -8.485) 8.633 0.485 ( 1.191 -1.061 8.485) 8.633 0.598 ( -2.068 1.782 -7.710) 8.179 0.598 ( 2.068 1.782 7.710) 8.179 0.713 ( -0.920 -0.192 -0.904) 1.304 0.713 ( 0.920 -0.192 0.904) 1.304 0.811 ( 2.553 -0.140 -2.840) 3.822 0.811 ( -2.553 -0.140 2.840) 3.822 0.916 ( -1.254 -0.997 -0.566) 1.699 0.916 ( 1.254 -0.997 0.566) 1.699 1.028 ( -4.159 0.442 -1.452) 4.427 1.028 ( 4.159 0.442 1.452) 4.427 1.142 ( -4.134 -0.217 -0.549) 4.176 1.142 ( 4.134 -0.217 0.549) 4.176 1.183 ( -3.511 0.920 -0.269) 3.639 1.183 ( 3.511 0.920 0.269) 3.639 1.225 ( 3.515 1.752 -5.747) 6.961 1.225 ( -3.515 1.752 5.747) 6.961 1.291 ( -0.593 1.221 -2.770) 3.085 1.291 ( 0.593 1.221 2.770) 3.085 1.376 ( -0.756 -1.013 -0.414) 1.330 1.376 ( 0.756 -1.013 0.414) 1.330 1.443 ( -1.215 -0.382 -3.529) 3.752 1.443 ( 1.215 -0.382 3.529) 3.752 1.480 ( -3.042 2.742 -1.757) 4.457 1.480 ( 3.042 2.742 1.757) 4.457 1.557 ( -0.214 0.612 -3.228) 3.292 1.557 ( 0.214 0.612 3.228) 3.292 1.599 ( 1.526 0.475 -3.698) 4.029 1.599 ( -1.526 0.475 3.698) 4.029 1.662 ( -2.194 -1.520 -0.294) 2.685 1.662 ( 2.194 -1.520 0.294) 2.685 1.711 ( 0.372 1.344 -0.457) 1.468 1.711 ( -0.372 1.344 0.457) 1.468 1.729 ( -5.923 -0.036 -0.046) 5.924 1.729 ( 5.923 -0.036 0.046) 5.924 1.757 ( 2.202 1.412 -1.066) 2.825 1.757 ( -2.202 1.412 1.066) 2.825 1.859 ( -1.701 -0.548 0.264) 1.807 1.859 ( 1.701 -0.548 -0.264) 1.807 1.928 ( -0.477 -1.621 -1.471) 2.241 1.928 ( 0.477 -1.621 1.471) 2.241 1.948 ( -0.158 0.933 -3.375) 3.505 1.948 ( 0.158 0.933 3.375) 3.505 1.994 ( -1.497 -1.089 -3.373) 3.848 1.994 ( 1.497 -1.089 3.373) 3.848 2.025 ( -3.669 -1.063 -2.207) 4.412 2.025 ( 3.669 -1.063 2.207) 4.412 2.083 ( -0.097 0.882 -1.949) 2.142 2.083 ( 0.097 0.882 1.949) 2.142 2.139 ( 1.987 3.740 -3.807) 5.695 2.139 ( -1.987 3.740 3.807) 5.695 2.174 ( -2.664 -0.034 0.141) 2.668 2.174 ( 2.664 -0.034 -0.141) 2.668 2.239 ( 0.105 -0.933 -1.667) 1.913 2.239 ( -0.105 -0.933 1.667) 1.913 2.290 ( 0.379 -0.352 -2.001) 2.067 2.290 ( -0.379 -0.352 2.001) 2.067 2.324 ( -1.668 0.916 -0.354) 1.936 2.324 ( 1.668 0.916 0.354) 1.936 2.370 ( -0.998 -0.824 -2.193) 2.547 2.370 ( 0.998 -0.824 2.193) 2.547 2.446 ( -1.312 -1.071 -0.613) 1.801 2.446 ( 1.312 -1.071 0.613) 1.801 2.459 ( -2.205 -1.510 -1.212) 2.935 2.459 ( 2.205 -1.510 1.212) 2.935 2.484 ( -0.309 2.161 -0.807) 2.327 2.484 ( 0.309 2.161 0.807) 2.327 2.520 ( -2.141 -0.726 -0.011) 2.261 2.520 ( 2.141 -0.726 0.011) 2.261 2.580 ( 0.664 0.952 -2.085) 2.386 2.580 ( -0.664 0.952 2.085) 2.386 2.616 ( -1.544 -0.274 -3.674) 3.994 2.616 ( 1.544 -0.274 3.674) 3.994 2.677 ( -0.400 -0.751 -2.756) 2.884 2.677 ( 0.400 -0.751 2.756) 2.884 2.744 ( -3.200 2.416 -2.467) 4.708 2.744 ( 3.200 2.416 2.467) 4.708 2.787 ( -3.262 -2.464 -0.260) 4.096 2.787 ( 3.262 -2.464 0.260) 4.096 2.830 ( 2.378 0.261 -0.952) 2.575 2.830 ( -2.378 0.261 0.952) 2.575 2.892 ( -1.598 3.017 -2.363) 4.153 2.892 ( 1.598 3.017 2.363) 4.153 2.956 ( -0.319 -2.125 -1.604) 2.681 2.956 ( 0.319 -2.125 1.604) 2.681 3.009 ( 0.174 0.214 -2.647) 2.661 3.009 ( -0.174 0.214 2.647) 2.661 3.068 ( -0.640 -2.615 -1.954) 3.326 3.068 ( 0.640 -2.615 1.954) 3.326 3.101 ( 1.417 0.753 -0.865) 1.823 3.101 ( -1.417 0.753 0.865) 1.823 3.139 ( -1.854 -1.881 -2.735) 3.802 3.139 ( 1.854 -1.881 2.735) 3.802 3.227 ( -0.475 0.873 -2.577) 2.762 3.227 ( 0.475 0.873 2.577) 2.762 3.291 ( -0.611 -1.856 -1.420) 2.416 3.291 ( 0.611 -1.856 1.420) 2.416 3.336 ( -1.993 1.882 -2.783) 3.906 3.336 ( 1.993 1.882 2.783) 3.906 3.469 ( 0.427 -3.878 -2.228) 4.493 3.469 ( -0.427 -3.878 2.228) 4.493 3.571 ( 0.523 -1.351 -1.912) 2.399 3.571 ( -0.523 -1.351 1.912) 2.399 3.706 ( 0.836 -1.042 -2.887) 3.181 3.706 ( -0.836 -1.042 2.887) 3.181 3.759 ( 0.599 -1.124 -4.635) 4.807 3.759 ( -0.599 -1.124 4.635) 4.807 3.914 ( -1.016 2.791 -2.723) 4.029 3.914 ( 1.016 2.791 2.723) 4.029 3.990 ( 5.449 1.413 -4.986) 7.520 3.990 ( -5.449 1.413 4.986) 7.520 4.318 ( -0.676 1.203 -4.278) 4.495 4.318 ( 0.676 1.203 4.278) 4.495 4.604 ( -1.145 -3.520 -0.612) 3.751 4.604 ( 1.145 -3.520 0.612) 3.751 4.842 ( 1.229 1.522 -1.730) 2.611 4.842 ( -1.229 1.522 1.730) 2.611 4.896 ( 2.831 -0.130 -3.002) 4.128 4.896 ( -2.831 -0.130 3.002) 4.128 6.548 ( -1.317 -0.498 -0.073) 1.410 6.548 ( 1.317 -0.498 0.073) 1.410 6.748 ( -0.368 -1.648 -3.916) 4.265 6.748 ( 0.368 -1.648 3.916) 4.265 6.893 ( -1.545 -0.207 -4.143) 4.426 6.893 ( 1.545 -0.207 4.143) 4.426 6.973 ( -1.689 3.275 -7.349) 8.221 6.973 ( 1.689 3.275 7.349) 8.221 7.148 ( 0.426 1.709 -2.340) 2.928 7.148 ( -0.426 1.709 2.340) 2.928 7.340 ( -2.113 -2.381 -2.225) 3.885 7.340 ( 2.113 -2.381 2.225) 3.885 7.468 ( -0.911 3.712 -3.544) 5.212 7.468 ( 0.911 3.712 3.544) 5.212 7.712 ( -8.823 -9.054 -3.905) 13.231 7.712 ( 8.823 -9.054 3.905) 13.231 8.039 ( -5.856 2.856 -0.145) 6.516 8.039 ( 5.856 2.856 0.145) 6.516 8.144 ( -6.926 4.447 -0.981) 8.289 8.144 ( 6.926 4.447 0.981) 8.289 8.241 ( 0.155 -0.242 -3.574) 3.585 8.241 ( -0.155 -0.242 3.574) 3.585 8.791 ( -7.243 1.729 -4.655) 8.782 8.791 ( 7.243 1.729 4.655) 8.782 9.623 ( -0.279 -5.904 -11.754) 13.156 9.623 ( 0.279 -5.904 11.754) 13.156 9.899 ( -8.207 -11.502 0.839) 14.154 9.899 ( 8.207 -11.502 -0.839) 14.154 10.165 ( -17.514 -0.240 -4.939) 18.199 10.165 ( 17.514 -0.240 4.939) 18.199 10.294 ( 13.940 -6.453 -7.455) 17.075 10.294 ( -13.940 -6.453 7.455) 17.075 10.942 ( -7.840 5.123 0.436) 9.375 10.942 ( 7.840 5.123 -0.436) 9.375 11.179 ( 0.074 -1.862 -0.733) 2.002 11.179 ( -0.074 -1.862 0.733) 2.002 11.345 ( -1.679 2.971 -3.455) 4.856 11.345 ( 1.679 2.971 3.455) 4.856 11.513 ( 2.798 -3.999 -3.544) 6.031 11.513 ( -2.798 -3.999 3.544) 6.031 11.953 ( 0.304 -1.060 -0.461) 1.195 11.953 ( -0.304 -1.060 0.461) 1.195 12.055 ( -1.555 4.341 -6.853) 8.260 12.055 ( 1.555 4.341 6.853) 8.260 12.361 ( -0.976 13.926 -6.672) 15.473 12.361 ( 0.976 13.926 6.672) 15.473 12.774 ( -0.415 0.331 -0.790) 0.952 12.774 ( 0.415 0.331 0.790) 0.952 ======================= Grid point 53 (26/30) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.626 3.658 -8.947) 9.686 0.505 ( -1.536 -3.598 -1.837) 4.322 0.544 ( -0.263 0.378 -2.832) 2.869 0.676 ( 2.556 -0.321 2.554) 3.627 0.707 ( -0.633 0.457 1.766) 1.931 0.737 ( -0.644 -3.551 0.073) 3.610 0.749 ( -4.607 -0.118 2.070) 5.052 0.822 ( 0.905 -1.323 -2.094) 2.637 0.850 ( -4.246 0.791 1.879) 4.710 0.949 ( -1.142 2.424 -4.137) 4.929 0.979 ( 0.120 0.259 4.368) 4.377 1.021 ( -4.660 -0.557 -0.526) 4.723 1.087 ( 0.252 -1.027 -1.803) 2.091 1.120 ( -4.739 3.660 2.036) 6.324 1.146 ( 0.993 -0.337 1.696) 1.994 1.166 ( -2.942 -0.482 0.082) 2.982 1.225 ( -0.766 1.134 0.471) 1.447 1.241 ( -0.234 -3.344 4.919) 5.953 1.267 ( 2.460 2.403 -2.125) 4.042 1.338 ( 0.265 0.015 -0.624) 0.678 1.351 ( -3.076 -1.031 3.316) 4.640 1.394 ( 1.957 0.171 -6.125) 6.432 1.406 ( 0.110 1.106 -1.472) 1.844 1.455 ( 0.651 -0.390 2.134) 2.264 1.465 ( -4.151 -2.635 -0.817) 4.984 1.481 ( -1.583 0.599 -0.167) 1.700 1.501 ( -0.020 -0.184 -2.697) 2.703 1.544 ( -0.229 -0.811 -1.040) 1.339 1.587 ( -3.089 -0.446 2.675) 4.110 1.596 ( -3.054 0.683 -1.526) 3.482 1.621 ( -3.831 -0.182 0.719) 3.902 1.657 ( -0.324 -1.136 -0.391) 1.244 1.691 ( 1.169 0.269 -0.129) 1.206 1.713 ( -0.323 0.134 0.524) 0.629 1.733 ( 3.381 1.005 1.712) 3.921 1.754 ( -1.531 1.306 -2.095) 2.905 1.777 ( 1.578 -0.898 -0.470) 1.875 1.800 ( 2.454 0.663 0.229) 2.553 1.847 ( 0.242 3.623 2.824) 4.600 1.874 ( -1.255 -3.236 -0.332) 3.486 1.891 ( -2.557 -1.080 1.622) 3.215 1.908 ( 1.319 1.725 -0.009) 2.171 1.940 ( -1.895 0.095 0.698) 2.021 1.962 ( -1.005 0.763 0.930) 1.567 1.974 ( 0.335 -1.076 -0.686) 1.320 1.995 ( 0.280 -0.645 1.539) 1.692 2.021 ( -0.244 1.690 -0.603) 1.811 2.025 ( 1.159 0.104 0.828) 1.428 2.063 ( -2.064 0.747 1.371) 2.588 2.087 ( -1.402 3.139 2.173) 4.067 2.125 ( 0.806 1.316 -1.781) 2.357 2.136 ( -2.662 -2.060 1.395) 3.644 2.157 ( 0.319 0.745 -2.108) 2.258 2.166 ( 1.043 3.225 -2.460) 4.188 2.197 ( -0.976 -0.333 -1.234) 1.608 2.250 ( -1.106 2.034 -0.109) 2.318 2.255 ( -2.585 -0.057 -2.133) 3.352 2.285 ( 0.092 0.418 -0.730) 0.846 2.316 ( -0.718 -0.744 -0.713) 1.256 2.337 ( 0.540 0.585 -0.854) 1.167 2.344 ( -0.423 0.489 -0.216) 0.681 2.363 ( -2.099 0.970 2.279) 3.247 2.399 ( -1.744 1.843 -0.709) 2.634 2.438 ( 2.408 -0.004 0.692) 2.506 2.447 ( 1.752 0.149 -1.458) 2.284 2.469 ( -0.616 0.374 0.322) 0.789 2.493 ( -0.012 2.350 0.467) 2.396 2.513 ( -0.476 -0.067 -2.161) 2.214 2.534 ( -3.265 2.752 2.584) 4.991 2.551 ( -1.421 0.712 -1.845) 2.436 2.587 ( 0.895 0.302 -1.188) 1.518 2.612 ( 0.868 -1.787 -1.881) 2.736 2.618 ( -0.173 1.663 1.289) 2.111 2.622 ( 2.826 0.464 2.815) 4.015 2.661 ( -0.642 1.268 2.229) 2.644 2.678 ( -0.650 0.290 -0.605) 0.934 2.725 ( 0.233 -0.146 5.270) 5.278 2.793 ( 2.004 -1.488 -0.830) 2.630 2.800 ( 2.508 -2.119 -0.512) 3.323 2.813 ( -0.672 -0.074 -0.802) 1.048 2.825 ( 3.008 -1.345 1.913) 3.810 2.841 ( 1.177 0.200 -2.395) 2.676 2.857 ( 0.334 -0.036 1.395) 1.435 2.926 ( 0.702 0.543 -0.744) 1.158 2.936 ( -0.665 0.793 -2.979) 3.154 2.963 ( 0.411 -1.192 0.469) 1.345 2.990 ( -3.034 -5.174 -0.099) 5.999 3.008 ( 0.834 -1.040 1.567) 2.058 3.038 ( -0.212 -0.191 -1.651) 1.676 3.066 ( -0.602 -3.708 -0.497) 3.789 3.114 ( 1.604 -0.348 1.408) 2.162 3.123 ( -0.470 -0.376 0.882) 1.067 3.169 ( 3.387 -2.504 1.528) 4.480 3.192 ( 2.390 0.654 2.787) 3.729 3.226 ( 0.133 -2.260 0.620) 2.347 3.250 ( -2.827 -1.288 -1.782) 3.582 3.273 ( 1.339 1.291 0.692) 1.985 3.293 ( 1.921 -2.767 -1.721) 3.783 3.341 ( 1.101 -0.851 1.042) 1.738 3.389 ( 0.292 -1.588 -1.261) 2.049 3.430 ( -1.259 0.245 -0.746) 1.484 3.463 ( 0.161 -1.065 1.648) 1.969 3.558 ( -2.159 -1.630 0.315) 2.723 3.583 ( -0.391 1.118 -0.597) 1.326 3.658 ( 0.051 3.283 -1.198) 3.495 3.726 ( 0.705 -0.402 -0.243) 0.847 3.750 ( 0.973 -3.615 -3.123) 4.875 3.788 ( 1.174 0.546 1.278) 1.819 3.847 ( -1.384 2.827 -0.458) 3.181 3.911 ( -4.430 -1.683 4.263) 6.374 3.932 ( -1.514 2.173 -2.265) 3.485 4.020 ( 0.301 0.396 -6.056) 6.077 4.281 ( 1.317 1.184 -3.003) 3.487 4.341 ( -1.411 2.395 3.174) 4.220 4.603 ( 0.896 -4.249 1.154) 4.494 4.638 ( 0.529 -4.770 0.937) 4.890 4.860 ( 1.606 1.583 0.552) 2.322 4.872 ( 2.820 1.376 -2.280) 3.879 4.880 ( -1.634 0.426 5.025) 5.301 4.931 ( 2.068 0.955 -2.909) 3.695 6.514 ( -0.978 0.082 -1.364) 1.681 6.574 ( 1.594 -1.362 -1.084) 2.361 6.633 ( -5.686 -0.744 -2.431) 6.229 6.700 ( -4.629 -2.247 0.409) 5.162 6.824 ( 0.249 0.189 -4.086) 4.098 6.911 ( -1.260 2.939 -4.258) 5.325 6.983 ( 1.327 -1.583 2.686) 3.388 7.082 ( 0.137 -2.228 -1.395) 2.632 7.137 ( 1.998 1.814 3.876) 4.723 7.186 ( 1.397 1.147 3.145) 3.628 7.240 ( -2.218 0.112 -2.526) 3.363 7.363 ( 1.428 -2.366 -1.161) 2.997 7.423 ( -0.491 7.552 -2.071) 7.846 7.551 ( -0.250 3.506 4.332) 5.578 7.624 ( 2.255 0.861 4.606) 5.200 7.909 ( 3.720 -6.552 7.698) 10.771 7.922 ( -2.857 4.103 -0.172) 5.002 7.945 ( -8.660 4.801 -1.073) 9.960 8.082 ( -1.168 3.119 -10.544) 11.058 8.156 ( 0.746 2.602 -11.600) 11.912 8.304 ( 6.884 -0.157 2.804) 7.435 8.367 ( 4.416 -1.622 6.280) 7.847 8.778 ( 9.507 -5.993 -4.321) 12.041 9.051 ( 11.163 -1.967 6.175) 12.908 9.397 ( -12.495 -10.623 -5.170) 17.196 9.533 ( -11.962 -9.726 7.899) 17.323 9.725 ( -9.375 0.158 0.561) 9.393 9.806 ( -10.848 -3.778 -4.653) 12.394 10.013 ( 2.957 -2.813 -0.371) 4.098 10.125 ( -2.802 4.507 0.195) 5.310 10.528 ( 9.905 -6.473 0.856) 11.863 10.560 ( 14.262 -5.088 -1.756) 15.244 10.873 ( -3.314 6.772 10.416) 12.858 10.966 ( -9.383 5.286 -3.538) 11.336 11.169 ( 5.740 -5.160 1.793) 7.924 11.244 ( 1.497 -9.249 -3.712) 10.078 11.345 ( 3.802 3.074 0.698) 4.939 11.404 ( -2.459 1.642 6.092) 6.772 11.469 ( 3.219 3.253 0.292) 4.586 11.569 ( 0.504 -3.027 -3.436) 4.607 11.943 ( 0.022 0.439 1.317) 1.388 11.975 ( 0.949 4.134 -6.467) 7.734 12.031 ( 2.975 -0.742 2.610) 4.026 12.175 ( 5.392 4.603 1.784) 7.311 12.233 ( -4.741 7.827 -0.505) 9.165 12.430 ( -1.162 6.977 2.410) 7.472 12.737 ( -2.039 0.614 0.925) 2.321 12.782 ( -0.246 1.248 -1.046) 1.646 ======================= Grid point 54 (27/30) ======================= q-point: ( 0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.985 4.683 -1.340) 4.969 0.443 ( -0.985 4.683 1.340) 4.969 0.551 ( -7.843 -4.812 0.427) 9.211 0.551 ( 7.842 -4.812 -0.427) 9.211 0.733 ( 2.650 -2.032 -4.660) 5.733 0.733 ( -2.650 -2.032 4.660) 5.733 0.772 ( -3.350 -0.858 -1.807) 3.902 0.772 ( 3.350 -0.858 1.807) 3.902 0.872 ( -2.461 1.003 -2.248) 3.481 0.872 ( 2.461 1.003 2.248) 3.481 0.974 ( -1.461 1.616 -1.914) 2.900 0.974 ( 1.461 1.616 1.914) 2.900 1.109 ( -1.607 -0.202 -2.698) 3.147 1.109 ( 1.607 -0.202 2.698) 3.147 1.142 ( -0.951 -0.227 -2.483) 2.669 1.142 ( 0.951 -0.227 2.483) 2.669 1.232 ( -2.316 -1.960 -1.393) 3.338 1.232 ( 2.316 -1.960 1.393) 3.338 1.311 ( 0.273 -1.835 -1.515) 2.395 1.311 ( -0.273 -1.835 1.515) 2.395 1.349 ( -1.539 -3.091 -2.356) 4.180 1.349 ( 1.539 -3.091 2.356) 4.180 1.407 ( 0.393 1.727 -0.310) 1.798 1.407 ( -0.393 1.727 0.310) 1.798 1.470 ( 2.229 -0.623 -3.984) 4.608 1.470 ( -2.229 -0.623 3.984) 4.608 1.514 ( -1.400 -1.549 -1.328) 2.474 1.514 ( 1.400 -1.549 1.328) 2.474 1.546 ( 0.832 3.052 -4.494) 5.496 1.546 ( -0.832 3.052 4.494) 5.496 1.627 ( -0.761 -2.440 -1.787) 3.119 1.627 ( 0.761 -2.440 1.787) 3.119 1.675 ( -0.181 0.005 -1.063) 1.078 1.675 ( 0.181 0.005 1.063) 1.078 1.772 ( 0.695 1.056 -2.100) 2.451 1.772 ( -0.695 1.056 2.100) 2.451 1.799 ( -0.665 -1.431 0.008) 1.578 1.799 ( 0.665 -1.431 -0.008) 1.578 1.839 ( -1.754 -1.394 -0.311) 2.262 1.839 ( 1.754 -1.394 0.311) 2.262 1.910 ( -0.488 2.853 -1.735) 3.375 1.910 ( 0.488 2.853 1.735) 3.375 1.936 ( 0.114 -0.931 -1.742) 1.979 1.936 ( -0.114 -0.931 1.742) 1.979 2.002 ( 0.497 1.848 -2.032) 2.792 2.002 ( -0.497 1.848 2.032) 2.792 2.056 ( -2.832 0.656 0.147) 2.910 2.056 ( 2.832 0.656 -0.147) 2.910 2.088 ( -2.359 3.228 -1.491) 4.267 2.088 ( 2.359 3.228 1.491) 4.267 2.107 ( 0.941 0.835 -2.052) 2.407 2.107 ( -0.941 0.835 2.052) 2.407 2.147 ( -0.640 1.864 -1.433) 2.437 2.147 ( 0.640 1.864 1.433) 2.437 2.185 ( -1.023 1.362 -0.254) 1.722 2.185 ( 1.023 1.362 0.254) 1.722 2.264 ( 2.256 0.376 -2.417) 3.328 2.264 ( -2.256 0.376 2.417) 3.328 2.298 ( -0.982 2.631 -1.518) 3.193 2.298 ( 0.982 2.631 1.518) 3.193 2.358 ( 0.390 1.373 -2.253) 2.667 2.358 ( -0.390 1.373 2.253) 2.667 2.401 ( -1.198 1.161 -2.191) 2.754 2.401 ( 1.198 1.161 2.191) 2.754 2.465 ( -0.647 1.867 -0.092) 1.978 2.465 ( 0.647 1.867 0.092) 1.978 2.489 ( 0.829 -0.209 -2.036) 2.208 2.489 ( -0.829 -0.209 2.036) 2.208 2.534 ( -1.709 1.698 -1.886) 3.060 2.534 ( 1.709 1.698 1.886) 3.060 2.584 ( -1.667 0.283 -1.494) 2.257 2.584 ( 1.667 0.283 1.494) 2.257 2.641 ( -2.596 -0.227 -0.369) 2.632 2.641 ( 2.596 -0.227 0.369) 2.632 2.717 ( -1.554 1.722 -1.640) 2.841 2.717 ( 1.554 1.722 1.640) 2.841 2.753 ( 1.424 -2.222 -1.345) 2.962 2.753 ( -1.424 -2.222 1.345) 2.962 2.796 ( -1.393 -1.139 -0.381) 1.839 2.796 ( 1.393 -1.139 0.381) 1.839 2.878 ( -0.080 0.832 -2.383) 2.525 2.878 ( 0.080 0.832 2.383) 2.525 2.898 ( -0.599 -1.797 -0.771) 2.045 2.898 ( 0.599 -1.797 0.771) 2.045 2.940 ( 2.342 -3.490 -3.117) 5.233 2.940 ( -2.342 -3.490 3.117) 5.233 3.012 ( -2.074 -1.782 0.211) 2.743 3.012 ( 2.074 -1.782 -0.211) 2.743 3.034 ( -1.744 -1.343 -1.305) 2.559 3.034 ( 1.744 -1.343 1.305) 2.559 3.144 ( -1.784 0.218 -1.373) 2.262 3.144 ( 1.784 0.218 1.373) 2.262 3.185 ( -1.236 -2.410 -1.078) 2.915 3.185 ( 1.236 -2.410 1.078) 2.915 3.250 ( 0.465 -3.094 -0.641) 3.194 3.250 ( -0.465 -3.094 0.641) 3.194 3.302 ( 1.166 -2.423 -0.632) 2.762 3.302 ( -1.166 -2.423 0.632) 2.762 3.354 ( -1.382 -0.586 -1.196) 1.920 3.354 ( 1.382 -0.586 1.196) 1.920 3.463 ( -3.170 3.060 -0.547) 4.440 3.463 ( 3.170 3.060 0.547) 4.440 3.534 ( -3.902 -0.863 -0.089) 3.997 3.534 ( 3.902 -0.863 0.089) 3.997 3.694 ( -0.469 -0.213 -2.408) 2.462 3.694 ( 0.469 -0.213 2.408) 2.462 3.793 ( -1.866 1.744 -0.809) 2.679 3.793 ( 1.866 1.744 0.809) 2.679 3.855 ( -1.627 1.016 -3.358) 3.868 3.855 ( 1.627 1.016 3.358) 3.868 3.935 ( -2.554 -1.299 -6.510) 7.113 3.935 ( 2.554 -1.299 6.510) 7.113 4.315 ( 3.029 1.959 -2.613) 4.454 4.315 ( -3.029 1.959 2.613) 4.454 4.633 ( -0.607 -5.367 -0.710) 5.448 4.633 ( 0.607 -5.367 0.710) 5.448 4.882 ( 1.530 1.397 -3.815) 4.341 4.882 ( -1.530 1.397 3.815) 4.341 4.922 ( -0.244 1.563 -3.623) 3.953 4.922 ( 0.244 1.563 3.623) 3.953 6.518 ( -2.415 0.079 -0.222) 2.426 6.518 ( 2.415 0.079 0.222) 2.426 6.625 ( -1.764 -1.936 0.189) 2.626 6.625 ( 1.764 -1.936 -0.189) 2.626 6.836 ( -2.034 -0.271 -1.535) 2.562 6.836 ( 2.034 -0.271 1.535) 2.562 7.028 ( -1.503 -2.935 -2.288) 4.014 7.028 ( 1.503 -2.935 2.288) 4.014 7.199 ( -0.288 1.112 -0.728) 1.360 7.199 ( 0.288 1.112 0.728) 1.360 7.297 ( -3.219 1.898 -5.873) 6.961 7.297 ( 3.219 1.898 5.873) 6.961 7.497 ( -3.750 9.098 -1.398) 9.940 7.497 ( 3.750 9.098 1.398) 9.940 7.766 ( -5.550 1.859 -4.848) 7.600 7.766 ( 5.550 1.859 4.848) 7.600 7.925 ( -0.532 1.605 -6.038) 6.270 7.925 ( 0.532 1.605 6.038) 6.270 8.073 ( 0.359 0.894 -10.750) 10.793 8.073 ( -0.359 0.894 10.750) 10.793 8.423 ( 1.931 -1.163 -2.376) 3.275 8.423 ( -1.931 -1.163 2.376) 3.275 9.031 ( 1.586 -14.021 -5.018) 14.976 9.031 ( -1.586 -14.021 5.018) 14.976 9.362 ( 11.270 -3.725 -5.682) 13.160 9.362 ( -11.270 -3.725 5.682) 13.160 9.620 ( 1.656 -2.661 -4.300) 5.321 9.620 ( -1.656 -2.661 4.300) 5.321 10.084 ( 0.967 5.938 -8.160) 10.138 10.084 ( -0.967 5.938 8.160) 10.138 10.669 ( -2.481 -4.469 -7.538) 9.108 10.669 ( 2.481 -4.469 7.538) 9.108 10.867 ( 4.511 4.291 -9.157) 11.073 10.867 ( -4.511 4.291 9.157) 11.073 11.206 ( 0.074 -5.670 -2.370) 6.146 11.206 ( -0.074 -5.670 2.370) 6.146 11.447 ( 1.835 2.439 -1.589) 3.441 11.447 ( -1.835 2.439 1.589) 3.441 11.503 ( 1.397 0.270 -8.285) 8.406 11.503 ( -1.397 0.270 8.285) 8.406 11.963 ( 1.329 1.065 -5.111) 5.387 11.963 ( -1.329 1.065 5.111) 5.387 12.117 ( -4.078 3.790 -1.978) 5.909 12.117 ( 4.078 3.790 1.978) 5.909 12.335 ( -2.453 2.745 -6.101) 7.126 12.335 ( 2.453 2.745 6.101) 7.126 12.747 ( -0.920 0.526 -3.225) 3.395 12.747 ( 0.920 0.526 3.225) 3.395 ======================= Grid point 57 (28/30) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -0.006 0.048 -1.063) 1.064 0.473 ( 0.006 0.048 1.063) 1.064 0.625 ( 0.321 -0.839 -1.752) 1.969 0.625 ( -0.321 -0.839 1.752) 1.969 0.724 ( -2.193 3.065 -3.443) 5.105 0.724 ( 2.193 3.065 3.443) 5.105 0.793 ( -0.614 -1.159 -4.494) 4.681 0.793 ( 0.614 -1.159 4.494) 4.681 0.946 ( -1.265 2.230 -1.672) 3.061 0.946 ( 1.265 2.230 1.672) 3.061 0.998 ( -1.591 -2.765 -0.847) 3.300 0.998 ( 1.591 -2.765 0.847) 3.300 1.152 ( 0.492 1.743 -2.226) 2.869 1.152 ( -0.492 1.743 2.226) 2.869 1.211 ( 2.163 0.094 -1.888) 2.873 1.211 ( -2.163 0.094 1.888) 2.873 1.241 ( 0.606 0.489 -1.286) 1.504 1.241 ( -0.606 0.489 1.286) 1.504 1.287 ( -0.067 -2.270 -2.583) 3.439 1.287 ( 0.067 -2.270 2.583) 3.439 1.365 ( 1.775 1.790 -1.175) 2.781 1.365 ( -1.775 1.790 1.175) 2.781 1.437 ( -0.288 -0.270 -0.994) 1.069 1.437 ( 0.288 -0.270 0.994) 1.069 1.507 ( -1.673 -0.108 -2.137) 2.716 1.507 ( 1.673 -0.108 2.137) 2.716 1.556 ( -4.107 -0.936 -5.126) 6.635 1.556 ( 4.107 -0.936 5.126) 6.635 1.613 ( -1.704 1.069 -1.697) 2.631 1.613 ( 1.704 1.069 1.697) 2.631 1.652 ( -1.796 0.255 -2.179) 2.835 1.652 ( 1.796 0.255 2.179) 2.835 1.700 ( -2.525 -0.429 -2.096) 3.309 1.700 ( 2.525 -0.429 2.096) 3.309 1.731 ( -4.354 -0.133 0.366) 4.371 1.731 ( 4.354 -0.133 -0.366) 4.371 1.792 ( -1.067 -1.397 -2.520) 3.073 1.792 ( 1.067 -1.397 2.520) 3.073 1.868 ( -0.615 1.979 -1.579) 2.605 1.868 ( 0.615 1.979 1.579) 2.605 1.920 ( -1.282 1.982 -1.482) 2.787 1.920 ( 1.282 1.982 1.482) 2.787 1.961 ( -4.211 0.839 -0.695) 4.349 1.961 ( 4.211 0.839 0.695) 4.349 1.985 ( -2.814 0.296 -2.832) 4.004 1.985 ( 2.814 0.296 2.832) 4.004 2.031 ( -2.757 -1.036 -1.827) 3.466 2.031 ( 2.757 -1.036 1.827) 3.466 2.083 ( 2.705 -0.284 -2.425) 3.643 2.083 ( -2.705 -0.284 2.425) 3.643 2.143 ( 1.422 -0.298 -0.756) 1.638 2.143 ( -1.422 -0.298 0.756) 1.638 2.181 ( -1.633 -1.076 -2.124) 2.887 2.181 ( 1.633 -1.076 2.124) 2.887 2.243 ( 0.193 1.593 -1.729) 2.359 2.243 ( -0.193 1.593 1.729) 2.359 2.293 ( -1.267 -0.831 -2.261) 2.722 2.293 ( 1.267 -0.831 2.261) 2.722 2.348 ( -0.305 1.878 -1.853) 2.656 2.348 ( 0.305 1.878 1.853) 2.656 2.377 ( -0.923 1.697 -1.686) 2.564 2.377 ( 0.923 1.697 1.686) 2.564 2.431 ( -1.800 -0.441 -1.148) 2.180 2.431 ( 1.800 -0.441 1.148) 2.180 2.443 ( -0.788 -0.419 -2.952) 3.084 2.443 ( 0.788 -0.419 2.952) 3.084 2.500 ( -0.811 -0.343 -0.869) 1.237 2.500 ( 0.811 -0.343 0.869) 1.237 2.530 ( -1.152 2.170 -0.790) 2.581 2.530 ( 1.152 2.170 0.790) 2.581 2.579 ( 0.465 -2.180 -3.374) 4.043 2.579 ( -0.465 -2.180 3.374) 4.043 2.608 ( -0.938 0.818 -1.199) 1.728 2.608 ( 0.938 0.818 1.199) 1.728 2.661 ( -0.573 -2.112 0.022) 2.189 2.661 ( 0.573 -2.112 -0.022) 2.189 2.694 ( -1.586 -3.132 -0.411) 3.534 2.694 ( 1.586 -3.132 0.411) 3.534 2.782 ( -0.338 0.184 -1.750) 1.792 2.782 ( 0.338 0.184 1.750) 1.792 2.875 ( -0.161 2.410 -0.965) 2.600 2.875 ( 0.161 2.410 0.965) 2.600 2.914 ( -0.959 0.377 -0.479) 1.137 2.914 ( 0.959 0.377 0.479) 1.137 2.964 ( -1.416 1.188 -0.487) 1.911 2.964 ( 1.416 1.188 0.487) 1.911 3.001 ( -0.570 -0.015 -2.127) 2.202 3.001 ( 0.570 -0.015 2.127) 2.202 3.024 ( -1.292 -1.944 -0.309) 2.355 3.024 ( 1.292 -1.944 0.309) 2.355 3.070 ( 1.372 -2.441 -1.151) 3.028 3.070 ( -1.372 -2.441 1.151) 3.028 3.154 ( -0.765 3.155 -2.011) 3.819 3.154 ( 0.765 3.155 2.011) 3.819 3.213 ( -1.036 -2.017 -1.714) 2.842 3.213 ( 1.036 -2.017 1.714) 2.842 3.286 ( -0.227 0.977 -1.412) 1.732 3.286 ( 0.227 0.977 1.412) 1.732 3.335 ( -0.803 -3.150 -0.458) 3.283 3.335 ( 0.803 -3.150 0.458) 3.283 3.449 ( -0.686 2.704 -3.050) 4.133 3.449 ( 0.686 2.704 3.050) 4.133 3.527 ( -1.647 -2.924 -2.924) 4.451 3.527 ( 1.647 -2.924 2.924) 4.451 3.686 ( 0.420 -0.679 -1.110) 1.367 3.686 ( -0.420 -0.679 1.110) 1.367 3.761 ( 0.171 0.548 -3.619) 3.664 3.761 ( -0.171 0.548 3.619) 3.664 3.913 ( 1.340 -1.029 -2.369) 2.910 3.913 ( -1.340 -1.029 2.369) 2.910 4.040 ( -2.480 2.003 0.133) 3.191 4.040 ( 2.480 2.003 -0.133) 3.191 4.360 ( -0.777 2.820 -2.887) 4.110 4.360 ( 0.777 2.820 2.887) 4.110 4.526 ( -0.688 -3.847 -1.053) 4.048 4.526 ( 0.688 -3.847 1.053) 4.048 4.866 ( 2.169 0.760 -4.228) 4.812 4.866 ( -2.169 0.760 4.228) 4.812 4.894 ( 2.906 -0.037 -4.591) 5.433 4.894 ( -2.906 -0.037 4.591) 5.433 6.543 ( -0.583 -0.020 0.069) 0.587 6.543 ( 0.583 -0.020 -0.069) 0.587 6.730 ( 0.311 -0.380 -1.512) 1.589 6.730 ( -0.311 -0.380 1.512) 1.589 6.885 ( -0.473 -0.279 -1.811) 1.892 6.885 ( 0.473 -0.279 1.811) 1.892 7.036 ( -1.379 3.246 -7.546) 8.330 7.036 ( 1.379 3.246 7.546) 8.330 7.129 ( 0.248 -3.215 -5.912) 6.734 7.129 ( -0.248 -3.215 5.912) 6.734 7.318 ( -0.834 0.151 -2.773) 2.900 7.318 ( 0.834 0.151 2.773) 2.900 7.498 ( -2.987 -1.255 -3.402) 4.698 7.498 ( 2.987 -1.255 3.402) 4.698 7.604 ( -1.387 -1.274 0.257) 1.901 7.604 ( 1.387 -1.274 -0.257) 1.901 8.089 ( -1.663 1.913 -0.589) 2.602 8.089 ( 1.663 1.913 0.589) 2.602 8.207 ( -2.155 0.935 -0.883) 2.509 8.207 ( 2.155 0.935 0.883) 2.509 8.255 ( 0.638 2.052 -3.029) 3.714 8.255 ( -0.638 2.052 3.029) 3.714 8.807 ( -3.865 -0.062 -2.750) 4.744 8.807 ( 3.865 -0.062 2.750) 4.744 9.522 ( 0.303 -3.252 -7.858) 8.509 9.522 ( -0.303 -3.252 7.858) 8.509 9.730 ( -3.262 -4.913 -1.188) 6.016 9.730 ( 3.262 -4.913 1.188) 6.016 10.168 ( -11.550 0.234 -3.129) 11.968 10.168 ( 11.550 0.234 3.129) 11.968 10.230 ( 1.389 -1.487 -2.889) 3.534 10.230 ( -1.389 -1.487 2.889) 3.534 11.015 ( 4.070 3.534 -4.238) 6.857 11.015 ( -4.070 3.534 4.238) 6.857 11.105 ( 1.027 -4.616 -5.395) 7.175 11.105 ( -1.027 -4.616 5.395) 7.175 11.388 ( -0.608 0.986 -1.871) 2.200 11.388 ( 0.608 0.986 1.871) 2.200 11.506 ( 1.347 1.218 -1.859) 2.598 11.506 ( -1.347 1.218 1.859) 2.598 11.937 ( 0.651 -0.261 -0.855) 1.106 11.937 ( -0.651 -0.261 0.855) 1.106 12.099 ( -0.892 0.718 -1.829) 2.158 12.099 ( 0.892 0.718 1.829) 2.158 12.559 ( -0.133 5.820 -4.052) 7.093 12.559 ( 0.133 5.820 4.052) 7.093 12.777 ( -0.722 -0.014 -0.579) 0.926 12.777 ( 0.722 -0.014 0.579) 0.926 ======================= Grid point 59 (29/30) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -0.360 4.453 -1.899) 4.854 0.486 ( 1.849 0.466 -0.126) 1.911 0.549 ( -4.729 1.392 -2.347) 5.459 0.614 ( -0.130 -6.135 -3.589) 7.109 0.666 ( -1.077 -1.368 1.563) 2.340 0.702 ( -3.799 -2.974 -1.369) 5.015 0.768 ( -2.045 3.756 3.846) 5.752 0.816 ( -2.351 -0.701 1.266) 2.761 0.919 ( -0.818 5.030 -1.738) 5.384 0.971 ( -0.107 0.534 -1.718) 1.802 0.993 ( 0.276 -0.725 0.622) 0.994 1.013 ( -0.777 1.464 2.828) 3.278 1.086 ( -3.897 -0.334 2.125) 4.452 1.114 ( -1.773 -3.173 2.674) 4.512 1.147 ( -3.185 1.530 0.239) 3.541 1.192 ( -2.300 -0.295 0.272) 2.335 1.202 ( -4.375 -0.173 0.849) 4.460 1.217 ( -1.213 -1.189 1.922) 2.565 1.259 ( -0.285 0.346 -0.633) 0.776 1.322 ( -0.609 -6.018 -1.511) 6.235 1.344 ( -1.028 0.230 -2.158) 2.401 1.367 ( -2.772 2.950 3.076) 5.085 1.377 ( -2.571 -2.680 -0.549) 3.754 1.419 ( -1.796 -1.963 0.239) 2.672 1.485 ( -0.859 0.967 -1.391) 1.899 1.492 ( -0.011 0.650 -1.163) 1.333 1.539 ( -1.260 1.522 -3.080) 3.660 1.545 ( -2.958 1.153 -3.035) 4.392 1.585 ( -3.842 -0.538 -0.062) 3.880 1.598 ( 1.504 -1.166 -2.580) 3.206 1.621 ( 0.461 1.480 3.549) 3.872 1.649 ( 1.411 0.346 -1.944) 2.427 1.681 ( -2.036 0.003 -1.322) 2.428 1.702 ( -2.879 -1.260 -1.962) 3.705 1.757 ( 1.175 0.266 -1.877) 2.230 1.762 ( 1.264 0.317 0.994) 1.639 1.786 ( 2.852 2.819 1.876) 4.427 1.822 ( 0.838 0.068 2.920) 3.039 1.835 ( -0.160 0.011 -0.746) 0.763 1.844 ( -4.020 -1.838 0.502) 4.449 1.901 ( 0.650 -1.421 4.427) 4.695 1.927 ( 0.333 2.438 0.568) 2.525 1.938 ( -1.410 -2.755 1.719) 3.540 1.957 ( 2.449 -1.017 -0.833) 2.779 1.990 ( 0.297 4.277 -0.216) 4.293 2.009 ( -1.181 1.879 1.218) 2.532 2.046 ( -0.632 -0.730 0.099) 0.970 2.064 ( -0.249 2.012 -0.101) 2.030 2.080 ( -0.711 -1.856 1.862) 2.723 2.092 ( 0.169 3.454 0.761) 3.541 2.121 ( -1.357 1.410 0.681) 2.072 2.133 ( 0.403 -2.177 -2.693) 3.486 2.181 ( -0.068 1.173 0.211) 1.194 2.192 ( 2.790 -0.255 -0.506) 2.847 2.219 ( -0.479 -0.089 0.026) 0.488 2.247 ( 0.111 -0.287 -2.324) 2.344 2.279 ( 0.520 2.323 -0.916) 2.551 2.293 ( -0.032 1.392 -2.562) 2.916 2.318 ( 0.571 -1.490 1.271) 2.040 2.336 ( -0.974 -0.423 -2.231) 2.471 2.380 ( 1.776 3.438 0.565) 3.911 2.408 ( -0.716 1.465 1.812) 2.437 2.426 ( -0.813 1.857 0.331) 2.054 2.441 ( 1.100 0.340 -1.881) 2.205 2.468 ( -0.906 0.618 0.581) 1.241 2.482 ( 1.061 1.853 -0.108) 2.139 2.497 ( -0.094 -2.495 -1.283) 2.807 2.503 ( 0.816 -0.388 -1.348) 1.622 2.530 ( -0.481 -0.750 2.502) 2.656 2.540 ( 0.857 -1.588 -0.537) 1.883 2.580 ( 1.764 0.410 -0.574) 1.900 2.597 ( 2.130 -1.024 0.753) 2.480 2.617 ( 0.355 0.879 -0.970) 1.356 2.645 ( -0.319 -1.635 1.236) 2.074 2.667 ( 0.929 -0.352 2.921) 3.085 2.692 ( 2.504 0.730 -0.395) 2.638 2.719 ( 2.413 -2.910 2.633) 4.607 2.731 ( 1.585 -1.418 -0.380) 2.161 2.798 ( 0.713 0.763 1.748) 2.036 2.813 ( 4.543 1.322 0.081) 4.732 2.831 ( -1.561 2.577 -0.372) 3.036 2.871 ( -2.626 -0.401 -0.669) 2.739 2.874 ( -3.923 1.042 1.060) 4.196 2.903 ( -4.016 1.753 -1.498) 4.631 2.937 ( 0.539 -1.770 0.550) 1.931 2.940 ( -1.427 -0.906 -1.117) 2.026 2.986 ( -0.065 1.316 1.055) 1.688 3.005 ( -1.351 0.577 0.612) 1.591 3.008 ( 1.407 0.630 1.490) 2.144 3.037 ( 0.740 -0.292 -1.305) 1.528 3.074 ( 0.697 -4.112 0.916) 4.270 3.105 ( 2.098 -4.720 0.084) 5.166 3.131 ( -0.403 1.591 -0.330) 1.674 3.163 ( -1.739 0.313 1.436) 2.277 3.182 ( -0.837 -3.196 -1.173) 3.506 3.206 ( -2.105 -3.438 -0.734) 4.097 3.278 ( -0.663 1.745 -0.014) 1.867 3.304 ( 0.126 0.331 -0.539) 0.645 3.316 ( -0.169 -1.274 0.267) 1.312 3.332 ( -0.156 -2.123 0.210) 2.139 3.442 ( 2.241 1.306 -0.653) 2.675 3.473 ( 1.510 -0.690 -0.663) 1.788 3.547 ( 1.984 2.204 3.433) 4.537 3.606 ( 1.861 -1.334 1.708) 2.856 3.651 ( -2.579 -1.035 -0.658) 2.856 3.675 ( 0.215 -2.112 -3.687) 4.254 3.766 ( 0.933 2.133 0.807) 2.464 3.795 ( 1.120 -0.528 1.029) 1.610 3.889 ( -0.966 0.518 -0.174) 1.110 3.904 ( -0.244 0.938 -3.920) 4.038 3.955 ( -2.794 2.243 -2.142) 4.174 4.014 ( -2.564 -2.163 -3.139) 4.595 4.350 ( 1.400 6.250 -1.286) 6.532 4.406 ( -0.116 4.042 2.708) 4.867 4.498 ( -0.586 -6.176 -0.570) 6.230 4.528 ( -1.508 -6.273 1.913) 6.730 4.880 ( 0.082 0.797 3.976) 4.056 4.886 ( 0.155 0.359 6.078) 6.090 4.914 ( 2.680 1.780 -3.319) 4.622 4.935 ( 3.627 -0.485 -5.417) 6.537 6.526 ( -0.343 1.178 -1.337) 1.815 6.551 ( 0.877 -1.259 -1.437) 2.102 6.629 ( -6.111 0.429 -0.157) 6.128 6.654 ( -5.503 -2.156 0.451) 5.928 6.850 ( 0.150 2.476 -5.373) 5.918 6.909 ( -0.777 -3.207 -5.611) 6.509 6.975 ( -0.120 1.540 -1.845) 2.407 7.018 ( -1.772 -3.146 -3.551) 5.065 7.168 ( 2.762 1.600 4.584) 5.586 7.191 ( 1.486 -0.628 3.899) 4.219 7.273 ( 0.306 2.440 -0.684) 2.552 7.318 ( 0.743 -2.311 -0.747) 2.540 7.554 ( 3.852 6.270 4.147) 8.447 7.627 ( 2.698 -0.999 3.207) 4.308 7.638 ( 3.381 4.529 7.837) 9.663 7.757 ( 6.272 -8.649 11.129) 15.427 8.010 ( -2.823 4.331 -4.015) 6.546 8.042 ( -3.976 2.760 -7.776) 9.159 8.161 ( -0.175 5.585 -3.985) 6.863 8.207 ( -1.426 4.039 -5.269) 6.790 8.264 ( 3.801 -4.096 -0.542) 5.614 8.312 ( 2.269 -4.687 2.206) 5.655 8.766 ( 1.125 4.883 -0.277) 5.019 8.919 ( 1.299 -9.922 4.877) 11.132 9.283 ( -9.272 -0.983 -3.678) 10.024 9.353 ( -9.785 -7.751 2.606) 12.752 9.725 ( -5.990 2.429 1.966) 6.756 9.793 ( -9.117 -2.412 -2.530) 9.764 10.011 ( 7.387 5.022 2.265) 9.215 10.141 ( 3.263 -4.809 0.234) 5.816 10.429 ( 9.174 -1.506 -3.971) 10.109 10.470 ( 12.315 -4.224 -6.999) 14.781 10.978 ( -2.998 5.238 8.042) 10.055 11.039 ( -1.981 1.338 -4.990) 5.533 11.100 ( 0.514 -2.629 1.899) 3.284 11.108 ( -0.263 -4.562 1.063) 4.691 11.402 ( 3.183 2.501 1.375) 4.275 11.428 ( 0.958 -0.054 4.406) 4.510 11.523 ( 0.443 1.896 1.603) 2.523 11.536 ( 0.991 -0.246 -0.787) 1.289 11.935 ( -0.233 -0.376 0.936) 1.035 11.947 ( 1.342 -1.816 -2.837) 3.626 12.107 ( 3.385 4.526 -0.670) 5.691 12.178 ( 5.511 -2.665 -0.607) 6.152 12.430 ( -6.975 8.954 -2.469) 11.615 12.510 ( -5.994 0.538 1.692) 6.252 12.757 ( -1.618 1.634 1.099) 2.548 12.787 ( -1.192 -0.969 0.703) 1.689 ======================= Grid point 60 (30/30) ======================= q-point: ( 0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 2.566 2.404 -1.360) 3.770 0.457 ( -2.566 2.404 1.360) 3.770 0.560 ( -0.337 -3.713 -2.347) 4.405 0.560 ( 0.337 -3.713 2.347) 4.405 0.667 ( -0.266 0.762 -3.075) 3.179 0.667 ( 0.266 0.762 3.075) 3.179 0.753 ( 0.226 -1.625 -2.584) 3.061 0.753 ( -0.226 -1.625 2.584) 3.061 0.918 ( -1.895 2.399 -0.495) 3.097 0.918 ( 1.895 2.399 0.495) 3.097 1.007 ( -1.776 3.095 -1.366) 3.821 1.007 ( 1.776 3.095 1.366) 3.821 1.082 ( -0.803 -3.675 -0.959) 3.882 1.082 ( 0.803 -3.675 0.959) 3.882 1.140 ( -1.321 1.410 -1.465) 2.425 1.140 ( 1.321 1.410 1.465) 2.425 1.206 ( -1.255 -3.164 -4.081) 5.314 1.206 ( 1.255 -3.164 4.081) 5.314 1.264 ( -2.354 -0.133 -3.693) 4.381 1.264 ( 2.354 -0.133 3.693) 4.381 1.307 ( 0.426 -3.067 -1.822) 3.593 1.307 ( -0.426 -3.067 1.822) 3.593 1.385 ( -0.081 0.077 -4.105) 4.107 1.385 ( 0.081 0.077 4.105) 4.107 1.472 ( -0.490 -0.799 -1.938) 2.153 1.472 ( 0.490 -0.799 1.938) 2.153 1.497 ( 0.292 -1.117 -2.338) 2.607 1.497 ( -0.292 -1.117 2.338) 2.607 1.581 ( -0.960 2.496 -3.884) 4.716 1.581 ( 0.960 2.496 3.884) 4.716 1.627 ( 0.351 0.560 -2.757) 2.835 1.627 ( -0.351 0.560 2.757) 2.835 1.688 ( -0.242 0.086 -1.656) 1.676 1.688 ( 0.242 0.086 1.656) 1.676 1.752 ( -0.060 -1.466 -1.582) 2.158 1.752 ( 0.060 -1.466 1.582) 2.158 1.808 ( -0.178 1.371 -2.495) 2.852 1.808 ( 0.178 1.371 2.495) 2.852 1.863 ( -1.192 3.276 -2.807) 4.475 1.863 ( 1.192 3.276 2.807) 4.475 1.906 ( -1.165 -0.952 -3.745) 4.036 1.906 ( 1.165 -0.952 3.745) 4.036 1.980 ( -2.440 2.124 -2.529) 4.106 1.980 ( 2.440 2.124 2.529) 4.106 1.997 ( -1.673 -2.072 -0.572) 2.724 1.997 ( 1.673 -2.072 0.572) 2.724 2.043 ( -2.667 -1.019 -0.215) 2.863 2.043 ( 2.667 -1.019 0.215) 2.863 2.073 ( -1.876 0.457 -2.503) 3.161 2.073 ( 1.876 0.457 2.503) 3.161 2.122 ( 0.136 -0.877 -0.858) 1.234 2.122 ( -0.136 -0.877 0.858) 1.234 2.205 ( 0.232 1.495 -2.261) 2.721 2.205 ( -0.232 1.495 2.261) 2.721 2.238 ( 1.008 2.658 -2.129) 3.552 2.238 ( -1.008 2.658 2.129) 3.552 2.285 ( -1.583 2.082 -0.078) 2.617 2.285 ( 1.583 2.082 0.078) 2.617 2.332 ( -1.838 -0.901 -0.312) 2.071 2.332 ( 1.838 -0.901 0.312) 2.071 2.380 ( -1.257 1.480 -1.652) 2.549 2.380 ( 1.257 1.480 1.652) 2.549 2.433 ( -2.259 1.124 -1.808) 3.104 2.433 ( 2.259 1.124 1.808) 3.104 2.467 ( 0.978 -0.719 -1.971) 2.315 2.467 ( -0.978 -0.719 1.971) 2.315 2.506 ( 0.585 1.935 -2.811) 3.462 2.506 ( -0.585 1.935 2.811) 3.462 2.534 ( 1.478 -0.410 -2.718) 3.121 2.534 ( -1.478 -0.410 2.718) 3.121 2.618 ( -0.769 -0.853 -1.347) 1.770 2.618 ( 0.769 -0.853 1.347) 1.770 2.650 ( 3.615 2.365 -2.390) 4.936 2.650 ( -3.615 2.365 2.390) 4.936 2.712 ( 2.802 -0.400 -1.287) 3.109 2.712 ( -2.802 -0.400 1.287) 3.109 2.754 ( -0.540 1.009 -0.536) 1.264 2.754 ( 0.540 1.009 0.536) 1.264 2.776 ( -0.389 -0.743 -0.997) 1.303 2.776 ( 0.389 -0.743 0.997) 1.303 2.839 ( -1.045 -0.953 -0.807) 1.628 2.839 ( 1.045 -0.953 0.807) 1.628 2.878 ( -2.236 -2.292 -1.429) 3.506 2.878 ( 2.236 -2.292 1.429) 3.506 2.942 ( -2.206 2.664 -1.696) 3.852 2.942 ( 2.206 2.664 1.696) 3.852 2.978 ( 0.277 -1.221 -0.825) 1.499 2.978 ( -0.277 -1.221 0.825) 1.499 3.038 ( 0.535 1.421 -1.984) 2.498 3.038 ( -0.535 1.421 1.984) 2.498 3.107 ( -0.668 -4.026 -0.399) 4.100 3.107 ( 0.668 -4.026 0.399) 4.100 3.142 ( -0.576 -1.148 -1.584) 2.040 3.142 ( 0.576 -1.148 1.584) 2.040 3.171 ( 0.210 -4.484 -2.782) 5.282 3.171 ( -0.210 -4.484 2.782) 5.282 3.271 ( -0.730 0.111 -0.576) 0.937 3.271 ( 0.730 0.111 0.576) 0.937 3.332 ( 0.449 -1.089 -0.727) 1.384 3.332 ( -0.449 -1.089 0.727) 1.384 3.510 ( -0.184 1.222 -1.334) 1.818 3.510 ( 0.184 1.222 1.334) 1.818 3.567 ( -0.099 3.254 -2.069) 3.857 3.567 ( 0.099 3.254 2.069) 3.857 3.645 ( 1.192 -3.366 -3.616) 5.082 3.645 ( -1.192 -3.366 3.616) 5.082 3.812 ( 1.008 0.197 -1.046) 1.466 3.812 ( -1.008 0.197 1.046) 1.466 3.857 ( -2.192 -0.774 -2.039) 3.093 3.857 ( 2.192 -0.774 2.039) 3.093 3.954 ( -2.575 2.040 -0.697) 3.358 3.954 ( 2.575 2.040 0.697) 3.358 4.381 ( 2.421 5.293 -2.064) 6.175 4.381 ( -2.421 5.293 2.064) 6.175 4.508 ( 1.497 -7.310 -1.566) 7.624 4.508 ( -1.497 -7.310 1.566) 7.624 4.916 ( 1.157 1.742 -5.593) 5.971 4.916 ( -1.157 1.742 5.593) 5.971 4.936 ( 0.574 -0.112 -5.715) 5.744 4.936 ( -0.574 -0.112 5.715) 5.744 6.533 ( 1.618 1.476 -0.638) 2.281 6.533 ( -1.618 1.476 0.638) 2.281 6.576 ( 2.230 -2.774 -1.297) 3.789 6.576 ( -2.230 -2.774 1.297) 3.789 6.839 ( -1.041 0.354 -0.886) 1.413 6.839 ( 1.041 0.354 0.886) 1.413 6.984 ( -0.740 -1.402 -0.558) 1.681 6.984 ( 0.740 -1.402 0.558) 1.681 7.218 ( -0.089 0.636 -0.399) 0.756 7.218 ( 0.089 0.636 0.399) 0.756 7.312 ( -1.011 0.116 -1.963) 2.211 7.312 ( 1.011 0.116 1.963) 2.211 7.637 ( 2.383 3.509 -1.246) 4.421 7.637 ( -2.383 3.509 1.246) 4.421 7.835 ( -5.454 5.858 -13.386) 15.596 7.835 ( 5.454 5.858 13.386) 15.596 7.931 ( -0.883 -2.817 -13.296) 13.620 7.931 ( 0.883 -2.817 13.296) 13.620 8.146 ( 1.643 8.380 -0.950) 8.592 8.146 ( -1.643 8.380 0.950) 8.592 8.334 ( -0.663 -9.018 -0.157) 9.044 8.334 ( 0.663 -9.018 0.157) 9.044 8.845 ( -0.512 -4.296 -2.893) 5.205 8.845 ( 0.512 -4.296 2.893) 5.205 9.245 ( -0.623 -5.237 -0.247) 5.280 9.245 ( 0.623 -5.237 0.247) 5.280 9.641 ( 0.036 2.275 -3.422) 4.110 9.641 ( -0.036 2.275 3.422) 4.110 10.170 ( 0.378 2.837 -8.662) 9.122 10.170 ( -0.378 2.837 8.662) 9.122 10.534 ( 0.456 -6.282 -7.657) 9.914 10.534 ( -0.456 -6.282 7.657) 9.914 10.985 ( 2.253 6.238 -8.290) 10.616 10.985 ( -2.253 6.238 8.290) 10.616 11.105 ( 1.466 -4.986 -5.761) 7.758 11.105 ( -1.466 -4.986 5.761) 7.758 11.484 ( 1.059 1.117 -1.036) 1.855 11.484 ( -1.059 1.117 1.036) 1.855 11.513 ( 1.064 0.623 -3.542) 3.751 11.513 ( -1.064 0.623 3.542) 3.751 11.943 ( 0.627 -1.336 -2.823) 3.186 11.943 ( -0.627 -1.336 2.823) 3.186 12.205 ( -4.624 3.003 -0.709) 5.559 12.205 ( 4.624 3.003 0.709) 5.559 12.385 ( -1.923 2.071 -0.898) 2.965 12.385 ( 1.923 2.071 0.898) 2.965 12.753 ( -0.872 0.045 -1.114) 1.416 12.753 ( 0.872 0.045 1.114) 1.416 =================== 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 3/13440 10.0 2.778 3.368 5.278 0.000 0.058 0.000 3/13440 20.0 0.865 1.001 1.563 0.000 -0.031 0.000 3/13440 30.0 0.509 0.576 0.866 0.000 -0.020 0.000 3/13440 40.0 0.374 0.421 0.615 0.000 -0.015 0.000 3/13440 50.0 0.304 0.343 0.491 0.000 -0.013 0.000 3/13440 60.0 0.261 0.295 0.416 0.000 -0.011 0.000 3/13440 70.0 0.233 0.262 0.366 0.000 -0.010 0.000 3/13440 80.0 0.213 0.238 0.329 0.000 -0.008 0.000 3/13440 90.0 0.197 0.219 0.300 0.000 -0.007 0.000 3/13440 100.0 0.185 0.203 0.277 0.000 -0.006 0.000 3/13440 110.0 0.175 0.190 0.257 0.000 -0.005 0.000 3/13440 120.0 0.167 0.179 0.240 0.000 -0.005 0.000 3/13440 130.0 0.159 0.170 0.226 0.000 -0.004 0.000 3/13440 140.0 0.153 0.161 0.213 0.000 -0.003 0.000 3/13440 150.0 0.146 0.153 0.202 0.000 -0.003 0.000 3/13440 160.0 0.141 0.146 0.191 0.000 -0.003 0.000 3/13440 170.0 0.135 0.140 0.182 0.000 -0.002 0.000 3/13440 180.0 0.130 0.134 0.174 0.000 -0.002 0.000 3/13440 190.0 0.125 0.128 0.166 0.000 -0.002 0.000 3/13440 200.0 0.121 0.123 0.159 0.000 -0.002 0.000 3/13440 210.0 0.117 0.119 0.152 0.000 -0.002 0.000 3/13440 220.0 0.113 0.114 0.146 0.000 -0.001 0.000 3/13440 230.0 0.109 0.110 0.141 0.000 -0.001 0.000 3/13440 240.0 0.106 0.107 0.136 0.000 -0.001 0.000 3/13440 250.0 0.102 0.103 0.131 0.000 -0.001 0.000 3/13440 260.0 0.099 0.100 0.126 0.000 -0.001 0.000 3/13440 270.0 0.096 0.096 0.122 0.000 -0.001 0.000 3/13440 280.0 0.093 0.093 0.118 0.000 -0.001 0.000 3/13440 290.0 0.091 0.091 0.114 0.000 -0.001 0.000 3/13440 300.0 0.088 0.088 0.111 0.000 -0.001 0.000 3/13440 310.0 0.086 0.086 0.108 0.000 -0.001 0.000 3/13440 320.0 0.084 0.083 0.105 0.000 -0.001 0.000 3/13440 330.0 0.081 0.081 0.102 0.000 -0.001 0.000 3/13440 340.0 0.079 0.079 0.099 0.000 -0.001 0.000 3/13440 350.0 0.077 0.077 0.096 0.000 -0.001 0.000 3/13440 360.0 0.075 0.075 0.094 0.000 -0.001 0.000 3/13440 370.0 0.074 0.073 0.091 0.000 -0.001 0.000 3/13440 380.0 0.072 0.071 0.089 0.000 -0.001 0.000 3/13440 390.0 0.070 0.069 0.087 0.000 -0.001 0.000 3/13440 400.0 0.069 0.068 0.085 0.000 -0.001 0.000 3/13440 410.0 0.067 0.066 0.083 0.000 -0.001 0.000 3/13440 420.0 0.066 0.065 0.081 0.000 -0.001 0.000 3/13440 430.0 0.064 0.063 0.079 0.000 -0.000 0.000 3/13440 440.0 0.063 0.062 0.077 0.000 -0.000 0.000 3/13440 450.0 0.062 0.061 0.076 0.000 -0.000 0.000 3/13440 460.0 0.060 0.060 0.074 0.000 -0.000 0.000 3/13440 470.0 0.059 0.058 0.073 0.000 -0.000 0.000 3/13440 480.0 0.058 0.057 0.071 0.000 -0.000 0.000 3/13440 490.0 0.057 0.056 0.070 0.000 -0.000 0.000 3/13440 500.0 0.056 0.055 0.068 0.000 -0.000 0.000 3/13440 510.0 0.055 0.054 0.067 0.000 -0.000 0.000 3/13440 520.0 0.054 0.053 0.066 0.000 -0.000 0.000 3/13440 530.0 0.053 0.052 0.065 0.000 -0.000 0.000 3/13440 540.0 0.052 0.051 0.064 0.000 -0.000 0.000 3/13440 550.0 0.051 0.050 0.062 0.000 -0.000 0.000 3/13440 560.0 0.050 0.049 0.061 0.000 -0.000 0.000 3/13440 570.0 0.049 0.049 0.060 0.000 -0.000 0.000 3/13440 580.0 0.049 0.048 0.059 0.000 -0.000 0.000 3/13440 590.0 0.048 0.047 0.058 0.000 -0.000 0.000 3/13440 600.0 0.047 0.046 0.057 0.000 -0.000 0.000 3/13440 610.0 0.046 0.046 0.056 0.000 -0.000 0.000 3/13440 620.0 0.046 0.045 0.056 0.000 -0.000 0.000 3/13440 630.0 0.045 0.044 0.055 0.000 -0.000 0.000 3/13440 640.0 0.044 0.043 0.054 0.000 -0.000 0.000 3/13440 650.0 0.044 0.043 0.053 0.000 -0.000 0.000 3/13440 660.0 0.043 0.042 0.052 0.000 -0.000 0.000 3/13440 670.0 0.042 0.042 0.051 0.000 -0.000 0.000 3/13440 680.0 0.042 0.041 0.051 0.000 -0.000 0.000 3/13440 690.0 0.041 0.040 0.050 0.000 -0.000 0.000 3/13440 700.0 0.041 0.040 0.049 0.000 -0.000 0.000 3/13440 710.0 0.040 0.039 0.049 0.000 -0.000 0.000 3/13440 720.0 0.039 0.039 0.048 0.000 -0.000 0.000 3/13440 730.0 0.039 0.038 0.047 0.000 -0.000 0.000 3/13440 740.0 0.038 0.038 0.047 0.000 -0.000 0.000 3/13440 750.0 0.038 0.037 0.046 0.000 -0.000 0.000 3/13440 760.0 0.037 0.037 0.045 0.000 -0.000 0.000 3/13440 770.0 0.037 0.036 0.045 0.000 -0.000 0.000 3/13440 780.0 0.037 0.036 0.044 0.000 -0.000 0.000 3/13440 790.0 0.036 0.035 0.044 0.000 -0.000 0.000 3/13440 800.0 0.036 0.035 0.043 0.000 -0.000 0.000 3/13440 810.0 0.035 0.035 0.043 0.000 -0.000 0.000 3/13440 820.0 0.035 0.034 0.042 0.000 -0.000 0.000 3/13440 830.0 0.034 0.034 0.042 0.000 -0.000 0.000 3/13440 840.0 0.034 0.033 0.041 0.000 -0.000 0.000 3/13440 850.0 0.034 0.033 0.041 0.000 -0.000 0.000 3/13440 860.0 0.033 0.033 0.040 0.000 -0.000 0.000 3/13440 870.0 0.033 0.032 0.040 0.000 -0.000 0.000 3/13440 880.0 0.032 0.032 0.039 0.000 -0.000 0.000 3/13440 890.0 0.032 0.032 0.039 0.000 -0.000 0.000 3/13440 900.0 0.032 0.031 0.039 0.000 -0.000 0.000 3/13440 910.0 0.031 0.031 0.038 0.000 -0.000 0.000 3/13440 920.0 0.031 0.030 0.038 0.000 -0.000 0.000 3/13440 930.0 0.031 0.030 0.037 0.000 -0.000 0.000 3/13440 940.0 0.030 0.030 0.037 0.000 -0.000 0.000 3/13440 950.0 0.030 0.030 0.037 0.000 -0.000 0.000 3/13440 960.0 0.030 0.029 0.036 0.000 -0.000 0.000 3/13440 970.0 0.030 0.029 0.036 0.000 -0.000 0.000 3/13440 980.0 0.029 0.029 0.035 0.000 -0.000 0.000 3/13440 990.0 0.029 0.028 0.035 0.000 -0.000 0.000 3/13440 1000.0 0.029 0.028 0.035 0.000 -0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m454.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:28:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|