----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:49:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.202353009999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.851293930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.461174759999995 Atomic positions (fractional): *1 C 0.24696492477909 0.25000000000000 0.96977416672789 12.011 2 C 0.75303507522091 0.75000000000000 0.03022583327211 12.011 3 C 0.74696492477909 0.25000000000000 0.53022583327211 12.011 4 C 0.25303507522091 0.75000000000000 0.46977416672789 12.011 *5 C 0.32161244464983 0.25000000000000 0.04269417032691 12.011 6 C 0.67838755535017 0.75000000000000 0.95730582967309 12.011 7 C 0.82161244464983 0.25000000000000 0.45730582967309 12.011 8 C 0.17838755535017 0.75000000000000 0.54269417032691 12.011 *9 Br 0.07004390775182 0.96484733512451 0.88851528144660 79.904 10 Br 0.92995609224818 0.46484733512451 0.11148471855340 79.904 11 Br 0.57004390775182 0.53515266487549 0.61148471855340 79.904 12 Br 0.42995609224818 0.03515266487549 0.38851528144660 79.904 13 Br 0.92995609224818 0.03515266487549 0.11148471855340 79.904 14 Br 0.07004390775182 0.53515266487549 0.88851528144660 79.904 15 Br 0.42995609224818 0.46484733512451 0.38851528144660 79.904 16 Br 0.57004390775182 0.96484733512451 0.61148471855340 79.904 *17 Br 0.61388113902561 0.07226729335971 0.06070173669771 79.904 18 Br 0.38611886097439 0.57226729335971 0.93929826330229 79.904 19 Br 0.11388113902561 0.42773270664029 0.43929826330229 79.904 20 Br 0.88611886097439 0.92773270664029 0.56070173669771 79.904 21 Br 0.38611886097439 0.92773270664029 0.93929826330229 79.904 22 Br 0.61388113902561 0.42773270664029 0.06070173669771 79.904 23 Br 0.88611886097439 0.57226729335971 0.56070173669771 79.904 24 Br 0.11388113902561 0.07226729335971 0.43929826330229 79.904 *25 Br 0.63405422684234 0.05171131583705 0.82336497160256 79.904 26 Br 0.36594577315766 0.55171131583705 0.17663502839744 79.904 27 Br 0.13405422684234 0.44828868416295 0.67663502839744 79.904 28 Br 0.86594577315766 0.94828868416295 0.32336497160256 79.904 29 Br 0.36594577315766 0.94828868416295 0.17663502839744 79.904 30 Br 0.63405422684234 0.44828868416295 0.82336497160256 79.904 31 Br 0.86594577315766 0.55171131583705 0.32336497160256 79.904 32 Br 0.13405422684234 0.05171131583705 0.67663502839744 79.904 *33 Br 0.37235723670341 0.25000000000000 0.76861346337440 79.904 34 Br 0.62764276329659 0.75000000000000 0.23138653662560 79.904 35 Br 0.87235723670341 0.25000000000000 0.73138653662560 79.904 36 Br 0.12764276329659 0.75000000000000 0.26861346337440 79.904 *37 Br 0.15886360297279 0.25000000000000 0.20550469125772 79.904 38 Br 0.84113639702721 0.75000000000000 0.79449530874228 79.904 39 Br 0.65886360297279 0.25000000000000 0.29449530874228 79.904 40 Br 0.34113639702721 0.75000000000000 0.70550469125772 79.904 *41 Br 0.88805132783050 0.25000000000000 0.94117663466242 79.904 42 Br 0.11194867216950 0.75000000000000 0.05882336533758 79.904 43 Br 0.38805132783050 0.25000000000000 0.55882336533758 79.904 44 Br 0.61194867216950 0.75000000000000 0.44117663466242 79.904 *45 La 0.81030965663973 0.95314046308727 0.95020435052148 138.905 46 La 0.18969034336027 0.45314046308727 0.04979564947852 138.905 47 La 0.31030965663972 0.54685953691273 0.54979564947852 138.905 48 La 0.68969034336027 0.04685953691273 0.45020435052148 138.905 49 La 0.18969034336027 0.04685953691273 0.04979564947852 138.905 50 La 0.81030965663973 0.54685953691273 0.95020435052148 138.905 51 La 0.68969034336027 0.45314046308727 0.45020435052148 138.905 52 La 0.31030965663972 0.95314046308727 0.54979564947852 138.905 *53 La 0.46635951483536 0.25000000000000 0.93330269800932 138.905 54 La 0.53364048516464 0.75000000000000 0.06669730199068 138.905 55 La 0.96635951483536 0.25000000000000 0.56669730199068 138.905 56 La 0.03364048516464 0.75000000000000 0.43330269800932 138.905 *57 La 0.13553688498251 0.25000000000000 0.84842197406279 138.905 58 La 0.86446311501749 0.75000000000000 0.15157802593721 138.905 59 La 0.63553688498251 0.25000000000000 0.65157802593721 138.905 60 La 0.36446311501749 0.75000000000000 0.34842197406279 138.905 *61 La 0.43166976927896 0.25000000000000 0.15958367960667 138.905 62 La 0.56833023072105 0.75000000000000 0.84041632039333 138.905 63 La 0.93166976927895 0.25000000000000 0.34041632039333 138.905 64 La 0.06833023072104 0.75000000000000 0.65958367960667 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.202353009999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.851293930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.461174759999995 Atomic positions (fractional): *1 C 0.24696492477909 0.25000000000000 0.96977416672789 12.011 > 1 2 C 0.75303507522091 0.75000000000000 0.03022583327211 12.011 > 2 3 C 0.74696492477909 0.25000000000000 0.53022583327211 12.011 > 3 4 C 0.25303507522091 0.75000000000000 0.46977416672789 12.011 > 4 *5 C 0.32161244464983 0.25000000000000 0.04269417032691 12.011 > 5 6 C 0.67838755535017 0.75000000000000 0.95730582967309 12.011 > 6 7 C 0.82161244464983 0.25000000000000 0.45730582967309 12.011 > 7 8 C 0.17838755535017 0.75000000000000 0.54269417032691 12.011 > 8 *9 Br 0.07004390775182 0.96484733512451 0.88851528144660 79.904 > 9 10 Br 0.92995609224818 0.46484733512451 0.11148471855340 79.904 > 10 11 Br 0.57004390775182 0.53515266487549 0.61148471855340 79.904 > 11 12 Br 0.42995609224818 0.03515266487549 0.38851528144660 79.904 > 12 13 Br 0.92995609224818 0.03515266487549 0.11148471855340 79.904 > 13 14 Br 0.07004390775182 0.53515266487549 0.88851528144660 79.904 > 14 15 Br 0.42995609224818 0.46484733512451 0.38851528144660 79.904 > 15 16 Br 0.57004390775182 0.96484733512451 0.61148471855340 79.904 > 16 *17 Br 0.61388113902561 0.07226729335971 0.06070173669771 79.904 > 17 18 Br 0.38611886097439 0.57226729335971 0.93929826330229 79.904 > 18 19 Br 0.11388113902561 0.42773270664029 0.43929826330229 79.904 > 19 20 Br 0.88611886097439 0.92773270664029 0.56070173669771 79.904 > 20 21 Br 0.38611886097439 0.92773270664029 0.93929826330229 79.904 > 21 22 Br 0.61388113902561 0.42773270664029 0.06070173669771 79.904 > 22 23 Br 0.88611886097439 0.57226729335971 0.56070173669771 79.904 > 23 24 Br 0.11388113902561 0.07226729335971 0.43929826330229 79.904 > 24 *25 Br 0.63405422684234 0.05171131583705 0.82336497160256 79.904 > 25 26 Br 0.36594577315766 0.55171131583705 0.17663502839744 79.904 > 26 27 Br 0.13405422684234 0.44828868416295 0.67663502839744 79.904 > 27 28 Br 0.86594577315766 0.94828868416295 0.32336497160256 79.904 > 28 29 Br 0.36594577315766 0.94828868416295 0.17663502839744 79.904 > 29 30 Br 0.63405422684234 0.44828868416295 0.82336497160256 79.904 > 30 31 Br 0.86594577315766 0.55171131583705 0.32336497160256 79.904 > 31 32 Br 0.13405422684234 0.05171131583705 0.67663502839744 79.904 > 32 *33 Br 0.37235723670341 0.25000000000000 0.76861346337440 79.904 > 33 34 Br 0.62764276329659 0.75000000000000 0.23138653662560 79.904 > 34 35 Br 0.87235723670341 0.25000000000000 0.73138653662560 79.904 > 35 36 Br 0.12764276329659 0.75000000000000 0.26861346337440 79.904 > 36 *37 Br 0.15886360297279 0.25000000000000 0.20550469125772 79.904 > 37 38 Br 0.84113639702721 0.75000000000000 0.79449530874228 79.904 > 38 39 Br 0.65886360297279 0.25000000000000 0.29449530874228 79.904 > 39 40 Br 0.34113639702721 0.75000000000000 0.70550469125772 79.904 > 40 *41 Br 0.88805132783050 0.25000000000000 0.94117663466242 79.904 > 41 42 Br 0.11194867216950 0.75000000000000 0.05882336533758 79.904 > 42 43 Br 0.38805132783050 0.25000000000000 0.55882336533758 79.904 > 43 44 Br 0.61194867216950 0.75000000000000 0.44117663466242 79.904 > 44 *45 La 0.81030965663973 0.95314046308727 0.95020435052148 138.905 > 45 46 La 0.18969034336027 0.45314046308727 0.04979564947852 138.905 > 46 47 La 0.31030965663972 0.54685953691273 0.54979564947852 138.905 > 47 48 La 0.68969034336027 0.04685953691273 0.45020435052148 138.905 > 48 49 La 0.18969034336027 0.04685953691273 0.04979564947852 138.905 > 49 50 La 0.81030965663973 0.54685953691273 0.95020435052148 138.905 > 50 51 La 0.68969034336027 0.45314046308727 0.45020435052148 138.905 > 51 52 La 0.31030965663972 0.95314046308727 0.54979564947852 138.905 > 52 *53 La 0.46635951483536 0.25000000000000 0.93330269800932 138.905 > 53 54 La 0.53364048516464 0.75000000000000 0.06669730199068 138.905 > 54 55 La 0.96635951483536 0.25000000000000 0.56669730199068 138.905 > 55 56 La 0.03364048516464 0.75000000000000 0.43330269800932 138.905 > 56 *57 La 0.13553688498251 0.25000000000000 0.84842197406279 138.905 > 57 58 La 0.86446311501749 0.75000000000000 0.15157802593721 138.905 > 58 59 La 0.63553688498251 0.25000000000000 0.65157802593721 138.905 > 59 60 La 0.36446311501749 0.75000000000000 0.34842197406279 138.905 > 60 *61 La 0.43166976927896 0.25000000000000 0.15958367960667 138.905 > 61 62 La 0.56833023072105 0.75000000000000 0.84041632039333 138.905 > 62 63 La 0.93166976927895 0.25000000000000 0.34041632039333 138.905 > 63 64 La 0.06833023072104 0.75000000000000 0.65958367960667 138.905 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.202353009999998 0.000000000000000 0.000000000000000 b 0.000000000000000 19.702587860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.461174759999995 Atomic positions (fractional): *1 C 0.24696492477909 0.12500000000000 0.96977416672789 12.011 > 1 2 C 0.24696492477909 0.62500000000000 0.96977416672789 12.011 > 1 3 C 0.75303507522091 0.37500000000000 0.03022583327211 12.011 > 2 4 C 0.75303507522091 0.87500000000000 0.03022583327211 12.011 > 2 5 C 0.74696492477909 0.12500000000000 0.53022583327211 12.011 > 3 6 C 0.74696492477909 0.62500000000000 0.53022583327211 12.011 > 3 7 C 0.25303507522091 0.37500000000000 0.46977416672789 12.011 > 4 8 C 0.25303507522091 0.87500000000000 0.46977416672789 12.011 > 4 *9 C 0.32161244464983 0.12500000000000 0.04269417032691 12.011 > 5 10 C 0.32161244464983 0.62500000000000 0.04269417032691 12.011 > 5 11 C 0.67838755535017 0.37500000000000 0.95730582967309 12.011 > 6 12 C 0.67838755535017 0.87500000000000 0.95730582967309 12.011 > 6 13 C 0.82161244464983 0.12500000000000 0.45730582967309 12.011 > 7 14 C 0.82161244464983 0.62500000000000 0.45730582967309 12.011 > 7 15 C 0.17838755535017 0.37500000000000 0.54269417032691 12.011 > 8 16 C 0.17838755535017 0.87500000000000 0.54269417032691 12.011 > 8 *17 Br 0.07004390775182 0.48242366756225 0.88851528144660 79.904 > 9 18 Br 0.07004390775182 0.98242366756225 0.88851528144660 79.904 > 9 19 Br 0.92995609224818 0.23242366756225 0.11148471855340 79.904 > 10 20 Br 0.92995609224818 0.73242366756225 0.11148471855340 79.904 > 10 21 Br 0.57004390775182 0.26757633243775 0.61148471855340 79.904 > 11 22 Br 0.57004390775182 0.76757633243775 0.61148471855340 79.904 > 11 23 Br 0.42995609224818 0.01757633243775 0.38851528144660 79.904 > 12 24 Br 0.42995609224818 0.51757633243775 0.38851528144660 79.904 > 12 25 Br 0.92995609224818 0.01757633243775 0.11148471855340 79.904 > 13 26 Br 0.92995609224818 0.51757633243775 0.11148471855340 79.904 > 13 27 Br 0.07004390775182 0.26757633243775 0.88851528144660 79.904 > 14 28 Br 0.07004390775182 0.76757633243775 0.88851528144660 79.904 > 14 29 Br 0.42995609224818 0.23242366756225 0.38851528144660 79.904 > 15 30 Br 0.42995609224818 0.73242366756225 0.38851528144660 79.904 > 15 31 Br 0.57004390775182 0.48242366756225 0.61148471855340 79.904 > 16 32 Br 0.57004390775182 0.98242366756225 0.61148471855340 79.904 > 16 *33 Br 0.61388113902561 0.03613364667986 0.06070173669771 79.904 > 17 34 Br 0.61388113902561 0.53613364667986 0.06070173669771 79.904 > 17 35 Br 0.38611886097439 0.28613364667986 0.93929826330229 79.904 > 18 36 Br 0.38611886097439 0.78613364667986 0.93929826330229 79.904 > 18 37 Br 0.11388113902561 0.21386635332014 0.43929826330229 79.904 > 19 38 Br 0.11388113902561 0.71386635332014 0.43929826330229 79.904 > 19 39 Br 0.88611886097439 0.46386635332014 0.56070173669771 79.904 > 20 40 Br 0.88611886097439 0.96386635332014 0.56070173669771 79.904 > 20 41 Br 0.38611886097439 0.46386635332014 0.93929826330229 79.904 > 21 42 Br 0.38611886097439 0.96386635332014 0.93929826330229 79.904 > 21 43 Br 0.61388113902561 0.21386635332014 0.06070173669771 79.904 > 22 44 Br 0.61388113902561 0.71386635332014 0.06070173669771 79.904 > 22 45 Br 0.88611886097439 0.28613364667986 0.56070173669771 79.904 > 23 46 Br 0.88611886097439 0.78613364667986 0.56070173669771 79.904 > 23 47 Br 0.11388113902561 0.03613364667986 0.43929826330229 79.904 > 24 48 Br 0.11388113902561 0.53613364667986 0.43929826330229 79.904 > 24 *49 Br 0.63405422684234 0.02585565791853 0.82336497160256 79.904 > 25 50 Br 0.63405422684234 0.52585565791853 0.82336497160256 79.904 > 25 51 Br 0.36594577315766 0.27585565791853 0.17663502839744 79.904 > 26 52 Br 0.36594577315766 0.77585565791853 0.17663502839744 79.904 > 26 53 Br 0.13405422684234 0.22414434208147 0.67663502839744 79.904 > 27 54 Br 0.13405422684234 0.72414434208147 0.67663502839744 79.904 > 27 55 Br 0.86594577315766 0.47414434208147 0.32336497160256 79.904 > 28 56 Br 0.86594577315766 0.97414434208147 0.32336497160256 79.904 > 28 57 Br 0.36594577315766 0.47414434208147 0.17663502839744 79.904 > 29 58 Br 0.36594577315766 0.97414434208147 0.17663502839744 79.904 > 29 59 Br 0.63405422684234 0.22414434208147 0.82336497160256 79.904 > 30 60 Br 0.63405422684234 0.72414434208147 0.82336497160256 79.904 > 30 61 Br 0.86594577315766 0.27585565791853 0.32336497160256 79.904 > 31 62 Br 0.86594577315766 0.77585565791853 0.32336497160256 79.904 > 31 63 Br 0.13405422684234 0.02585565791853 0.67663502839744 79.904 > 32 64 Br 0.13405422684234 0.52585565791853 0.67663502839744 79.904 > 32 *65 Br 0.37235723670341 0.12500000000000 0.76861346337440 79.904 > 33 66 Br 0.37235723670341 0.62500000000000 0.76861346337440 79.904 > 33 67 Br 0.62764276329659 0.37500000000000 0.23138653662560 79.904 > 34 68 Br 0.62764276329659 0.87500000000000 0.23138653662560 79.904 > 34 69 Br 0.87235723670341 0.12500000000000 0.73138653662560 79.904 > 35 70 Br 0.87235723670341 0.62500000000000 0.73138653662560 79.904 > 35 71 Br 0.12764276329659 0.37500000000000 0.26861346337440 79.904 > 36 72 Br 0.12764276329659 0.87500000000000 0.26861346337440 79.904 > 36 *73 Br 0.15886360297279 0.12500000000000 0.20550469125772 79.904 > 37 74 Br 0.15886360297279 0.62500000000000 0.20550469125772 79.904 > 37 75 Br 0.84113639702721 0.37500000000000 0.79449530874228 79.904 > 38 76 Br 0.84113639702721 0.87500000000000 0.79449530874228 79.904 > 38 77 Br 0.65886360297279 0.12500000000000 0.29449530874228 79.904 > 39 78 Br 0.65886360297279 0.62500000000000 0.29449530874228 79.904 > 39 79 Br 0.34113639702721 0.37500000000000 0.70550469125772 79.904 > 40 80 Br 0.34113639702721 0.87500000000000 0.70550469125772 79.904 > 40 *81 Br 0.88805132783050 0.12500000000000 0.94117663466242 79.904 > 41 82 Br 0.88805132783050 0.62500000000000 0.94117663466242 79.904 > 41 83 Br 0.11194867216950 0.37500000000000 0.05882336533758 79.904 > 42 84 Br 0.11194867216950 0.87500000000000 0.05882336533758 79.904 > 42 85 Br 0.38805132783050 0.12500000000000 0.55882336533758 79.904 > 43 86 Br 0.38805132783050 0.62500000000000 0.55882336533758 79.904 > 43 87 Br 0.61194867216950 0.37500000000000 0.44117663466242 79.904 > 44 88 Br 0.61194867216950 0.87500000000000 0.44117663466242 79.904 > 44 *89 La 0.81030965663973 0.47657023154363 0.95020435052148 138.905 > 45 90 La 0.81030965663973 0.97657023154363 0.95020435052148 138.905 > 45 91 La 0.18969034336027 0.22657023154363 0.04979564947852 138.905 > 46 92 La 0.18969034336027 0.72657023154363 0.04979564947852 138.905 > 46 93 La 0.31030965663972 0.27342976845637 0.54979564947852 138.905 > 47 94 La 0.31030965663972 0.77342976845637 0.54979564947852 138.905 > 47 95 La 0.68969034336027 0.02342976845637 0.45020435052148 138.905 > 48 96 La 0.68969034336027 0.52342976845637 0.45020435052148 138.905 > 48 97 La 0.18969034336027 0.02342976845637 0.04979564947852 138.905 > 49 98 La 0.18969034336027 0.52342976845637 0.04979564947852 138.905 > 49 99 La 0.81030965663973 0.27342976845637 0.95020435052148 138.905 > 50 100 La 0.81030965663973 0.77342976845637 0.95020435052148 138.905 > 50 101 La 0.68969034336027 0.22657023154363 0.45020435052148 138.905 > 51 102 La 0.68969034336027 0.72657023154363 0.45020435052148 138.905 > 51 103 La 0.31030965663972 0.47657023154363 0.54979564947852 138.905 > 52 104 La 0.31030965663972 0.97657023154363 0.54979564947852 138.905 > 52 *105 La 0.46635951483536 0.12500000000000 0.93330269800932 138.905 > 53 106 La 0.46635951483536 0.62500000000000 0.93330269800932 138.905 > 53 107 La 0.53364048516464 0.37500000000000 0.06669730199068 138.905 > 54 108 La 0.53364048516464 0.87500000000000 0.06669730199068 138.905 > 54 109 La 0.96635951483536 0.12500000000000 0.56669730199068 138.905 > 55 110 La 0.96635951483536 0.62500000000000 0.56669730199068 138.905 > 55 111 La 0.03364048516464 0.37500000000000 0.43330269800932 138.905 > 56 112 La 0.03364048516464 0.87500000000000 0.43330269800932 138.905 > 56 *113 La 0.13553688498251 0.12500000000000 0.84842197406279 138.905 > 57 114 La 0.13553688498251 0.62500000000000 0.84842197406279 138.905 > 57 115 La 0.86446311501749 0.37500000000000 0.15157802593721 138.905 > 58 116 La 0.86446311501749 0.87500000000000 0.15157802593721 138.905 > 58 117 La 0.63553688498251 0.12500000000000 0.65157802593721 138.905 > 59 118 La 0.63553688498251 0.62500000000000 0.65157802593721 138.905 > 59 119 La 0.36446311501749 0.37500000000000 0.34842197406279 138.905 > 60 120 La 0.36446311501749 0.87500000000000 0.34842197406279 138.905 > 60 *121 La 0.43166976927896 0.12500000000000 0.15958367960667 138.905 > 61 122 La 0.43166976927896 0.62500000000000 0.15958367960667 138.905 > 61 123 La 0.56833023072105 0.37500000000000 0.84041632039333 138.905 > 62 124 La 0.56833023072105 0.87500000000000 0.84041632039333 138.905 > 62 125 La 0.93166976927895 0.12500000000000 0.34041632039333 138.905 > 63 126 La 0.93166976927895 0.62500000000000 0.34041632039333 138.905 > 63 127 La 0.06833023072104 0.37500000000000 0.65958367960667 138.905 > 64 128 La 0.06833023072104 0.87500000000000 0.65958367960667 138.905 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5365499 0.0000000 0.0000000 0.0000000 5.2717754 0.0000000 0.0000000 0.0000000 5.5279066 -------------------------- Born effective charges -------------------------- 1 C -2.1103837 0.0000000 -0.1561804 0.0000000 -2.4890304 0.0000000 -0.2378545 0.0000000 -2.6278039 2 C -2.1103837 0.0000000 -0.1561804 0.0000000 -2.4890304 0.0000000 -0.2378545 0.0000000 -2.6278039 3 C -2.1103837 0.0000000 0.1561804 0.0000000 -2.4890304 0.0000000 0.2378545 0.0000000 -2.6278039 4 C -2.1103837 0.0000000 0.1561804 0.0000000 -2.4890304 0.0000000 0.2378545 0.0000000 -2.6278039 5 C -1.9887350 0.0000000 -0.1387225 0.0000000 -2.1907884 0.0000000 -0.1609815 0.0000000 -2.2371461 6 C -1.9887350 0.0000000 -0.1387225 0.0000000 -2.1907884 0.0000000 -0.1609815 0.0000000 -2.2371461 7 C -1.9887350 0.0000000 0.1387225 0.0000000 -2.1907884 0.0000000 0.1609815 0.0000000 -2.2371461 8 C -1.9887350 0.0000000 0.1387225 0.0000000 -2.1907884 0.0000000 0.1609815 0.0000000 -2.2371461 9 Br -1.2610453 -0.4175963 0.1369156 -0.5125962 -1.2528911 0.0911737 -0.0028210 -0.0196198 -0.7269921 10 Br -1.2610453 0.4175963 0.1369156 0.5125962 -1.2528911 -0.0911737 -0.0028210 0.0196198 -0.7269921 11 Br -1.2610453 0.4175963 -0.1369156 0.5125962 -1.2528911 0.0911737 0.0028210 -0.0196198 -0.7269921 12 Br -1.2610453 -0.4175963 -0.1369156 -0.5125962 -1.2528911 -0.0911737 0.0028210 0.0196198 -0.7269921 13 Br -1.2610453 -0.4175963 0.1369156 -0.5125962 -1.2528911 0.0911737 -0.0028210 -0.0196198 -0.7269921 14 Br -1.2610453 0.4175963 0.1369156 0.5125962 -1.2528911 -0.0911737 -0.0028210 0.0196198 -0.7269921 15 Br -1.2610453 0.4175963 -0.1369156 0.5125962 -1.2528911 0.0911737 0.0028210 -0.0196198 -0.7269921 16 Br -1.2610453 -0.4175963 -0.1369156 -0.5125962 -1.2528911 -0.0911737 0.0028210 0.0196198 -0.7269921 17 Br -1.2075093 0.5450387 0.5082025 0.5947738 -1.5979205 -0.1739405 0.2553012 0.0173834 -0.6912041 18 Br -1.2075093 -0.5450387 0.5082025 -0.5947738 -1.5979205 0.1739405 0.2553012 -0.0173834 -0.6912041 19 Br -1.2075093 -0.5450387 -0.5082025 -0.5947738 -1.5979205 -0.1739405 -0.2553012 0.0173834 -0.6912041 20 Br -1.2075093 0.5450387 -0.5082025 0.5947738 -1.5979205 0.1739405 -0.2553012 -0.0173834 -0.6912041 21 Br -1.2075093 0.5450387 0.5082025 0.5947738 -1.5979205 -0.1739405 0.2553012 0.0173834 -0.6912041 22 Br -1.2075093 -0.5450387 0.5082025 -0.5947738 -1.5979205 0.1739405 0.2553012 -0.0173834 -0.6912041 23 Br -1.2075093 -0.5450387 -0.5082025 -0.5947738 -1.5979205 -0.1739405 -0.2553012 0.0173834 -0.6912041 24 Br -1.2075093 0.5450387 -0.5082025 0.5947738 -1.5979205 0.1739405 -0.2553012 -0.0173834 -0.6912041 25 Br -0.7207200 0.3667853 0.0599972 0.2619998 -1.6084268 0.3118911 -0.0474436 0.3532490 -1.1163155 26 Br -0.7207200 -0.3667853 0.0599972 -0.2619998 -1.6084268 -0.3118911 -0.0474436 -0.3532490 -1.1163155 27 Br -0.7207200 -0.3667853 -0.0599972 -0.2619998 -1.6084268 0.3118911 0.0474436 0.3532490 -1.1163155 28 Br -0.7207200 0.3667853 -0.0599972 0.2619998 -1.6084268 -0.3118911 0.0474436 -0.3532490 -1.1163155 29 Br -0.7207200 0.3667853 0.0599972 0.2619998 -1.6084268 0.3118911 -0.0474436 0.3532490 -1.1163155 30 Br -0.7207200 -0.3667853 0.0599972 -0.2619998 -1.6084268 -0.3118911 -0.0474436 -0.3532490 -1.1163155 31 Br -0.7207200 -0.3667853 -0.0599972 -0.2619998 -1.6084268 0.3118911 0.0474436 0.3532490 -1.1163155 32 Br -0.7207200 0.3667853 -0.0599972 0.2619998 -1.6084268 -0.3118911 0.0474436 -0.3532490 -1.1163155 33 Br -1.3429350 0.0000000 0.2447158 0.0000000 -0.5306187 0.0000000 0.3692883 0.0000000 -1.2018408 34 Br -1.3429350 0.0000000 0.2447158 0.0000000 -0.5306187 0.0000000 0.3692883 0.0000000 -1.2018408 35 Br -1.3429350 0.0000000 -0.2447158 0.0000000 -0.5306187 0.0000000 -0.3692883 0.0000000 -1.2018408 36 Br -1.3429350 0.0000000 -0.2447158 0.0000000 -0.5306187 0.0000000 -0.3692883 0.0000000 -1.2018408 37 Br -1.3147136 0.0000000 0.5686301 0.0000000 -1.0107324 0.0000000 0.6390994 0.0000000 -1.3868706 38 Br -1.3147136 0.0000000 0.5686301 0.0000000 -1.0107324 0.0000000 0.6390994 0.0000000 -1.3868706 39 Br -1.3147136 0.0000000 -0.5686301 0.0000000 -1.0107324 0.0000000 -0.6390994 0.0000000 -1.3868706 40 Br -1.3147136 0.0000000 -0.5686301 0.0000000 -1.0107324 0.0000000 -0.6390994 0.0000000 -1.3868706 41 Br -1.4669333 0.0000000 0.3545389 0.0000000 -2.3031867 0.0000000 0.2046642 0.0000000 -0.4888892 42 Br -1.4669333 0.0000000 0.3545389 0.0000000 -2.3031867 0.0000000 0.2046642 0.0000000 -0.4888892 43 Br -1.4669333 0.0000000 -0.3545389 0.0000000 -2.3031867 0.0000000 -0.2046642 0.0000000 -0.4888892 44 Br -1.4669333 0.0000000 -0.3545389 0.0000000 -2.3031867 0.0000000 -0.2046642 0.0000000 -0.4888892 45 La 3.2311908 0.5217094 -1.0955115 0.8890438 4.0982557 -0.3295245 -0.3993040 -0.1374662 1.5336135 46 La 3.2311908 -0.5217094 -1.0955115 -0.8890438 4.0982557 0.3295245 -0.3993040 0.1374662 1.5336135 47 La 3.2311908 -0.5217094 1.0955115 -0.8890438 4.0982557 -0.3295245 0.3993040 -0.1374662 1.5336135 48 La 3.2311908 0.5217094 1.0955115 0.8890438 4.0982557 0.3295245 0.3993040 0.1374662 1.5336135 49 La 3.2311908 0.5217094 -1.0955115 0.8890438 4.0982557 -0.3295245 -0.3993040 -0.1374662 1.5336135 50 La 3.2311908 -0.5217094 -1.0955115 -0.8890438 4.0982557 0.3295245 -0.3993040 0.1374662 1.5336135 51 La 3.2311908 -0.5217094 1.0955115 -0.8890438 4.0982557 -0.3295245 0.3993040 -0.1374662 1.5336135 52 La 3.2311908 0.5217094 1.0955115 0.8890438 4.0982557 0.3295245 0.3993040 0.1374662 1.5336135 53 La 2.2406497 0.0000000 -0.7926693 0.0000000 3.2149421 0.0000000 -1.3265263 0.0000000 1.8601095 54 La 2.2406497 0.0000000 -0.7926693 0.0000000 3.2149421 0.0000000 -1.3265263 0.0000000 1.8601095 55 La 2.2406497 0.0000000 0.7926693 0.0000000 3.2149421 0.0000000 1.3265263 0.0000000 1.8601095 56 La 2.2406497 0.0000000 0.7926693 0.0000000 3.2149421 0.0000000 1.3265263 0.0000000 1.8601095 57 La 3.1186295 0.0000000 0.9674951 0.0000000 2.8847017 0.0000000 0.9587770 0.0000000 4.7264654 58 La 3.1186295 0.0000000 0.9674951 0.0000000 2.8847017 0.0000000 0.9587770 0.0000000 4.7264654 59 La 3.1186295 0.0000000 -0.9674951 0.0000000 2.8847017 0.0000000 -0.9587770 0.0000000 4.7264654 60 La 3.1186295 0.0000000 -0.9674951 0.0000000 2.8847017 0.0000000 -0.9587770 0.0000000 4.7264654 61 La 2.7805891 0.0000000 0.8636755 0.0000000 3.1466782 0.0000000 1.2653675 0.0000000 3.3577722 62 La 2.7805891 0.0000000 0.8636755 0.0000000 3.1466782 0.0000000 1.2653675 0.0000000 3.3577722 63 La 2.7805891 0.0000000 -0.8636755 0.0000000 3.1466782 0.0000000 -1.2653675 0.0000000 3.3577722 64 La 2.7805891 0.0000000 -0.8636755 0.0000000 3.1466782 0.0000000 -1.2653675 0.0000000 3.3577722 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4816 Number of blocks in projector: 4816 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 133 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 43 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 896 / 896 (1) 388 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 896 / 896 (1) 388 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. Tree of FC basis block matrices: - (4816, 4740), data: False |-- (624, 612), data: False |-- (624, 10), data: (624, 22) @ (22, 10) |-- (124, 114), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 10), data: (624, 22) @ (22, 10) |-- (124, 114), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 10), data: (624, 22) @ (22, 10) |-- (124, 114), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (896, 888), data: False |-- (896, 8), data: (896, 16) @ (16, 8) |-- (396, 388), data: True |-- (500, 492), data: False |-- (500, 6), data: (500, 14) @ (14, 6) |-- (250, 244), data: True |-- (250, 242), data: True |-- (896, 888), data: False |-- (896, 8), data: (896, 16) @ (16, 8) |-- (396, 388), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (1152, 1128), data: False |-- (1152, 43), data: (1152, 67) @ (67, 43) |-- (152, 133), data: True |-- (500, 476), data: False |-- (500, 18), data: (500, 42) @ (42, 18) |-- (250, 226), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 15), data: (500, 39) @ (39, 15) |-- (250, 230), data: True |-- (250, 231), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.712 Solver_block: 200 / 960 - Time: 2.200 Solver_block: 300 / 960 - Time: 1.550 Solver_block: 400 / 960 - Time: 1.863 Solver_block: 500 / 960 - Time: 1.721 Solver_block: 600 / 960 - Time: 2.004 Solver_block: 700 / 960 - Time: 1.381 Solver_block: 800 / 960 - Time: 2.362 Solver_block: 900 / 960 - Time: 1.513 Solver_block: 960 / 960 - Time: 0.898 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 17.938 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4816 Number of blocks in projector: 4816 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 133 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 43 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 896 / 896 (1) 388 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 896 / 896 (1) 388 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. Tree of FC basis block matrices: - (4816, 4740), data: False |-- (624, 612), data: False |-- (624, 10), data: (624, 22) @ (22, 10) |-- (124, 114), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 10), data: (624, 22) @ (22, 10) |-- (124, 114), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 10), data: (624, 22) @ (22, 10) |-- (124, 114), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (896, 888), data: False |-- (896, 8), data: (896, 16) @ (16, 8) |-- (396, 388), data: True |-- (500, 492), data: False |-- (500, 6), data: (500, 14) @ (14, 6) |-- (250, 244), data: True |-- (250, 242), data: True |-- (896, 888), data: False |-- (896, 8), data: (896, 16) @ (16, 8) |-- (396, 388), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (1152, 1128), data: False |-- (1152, 43), data: (1152, 67) @ (67, 43) |-- (152, 133), data: True |-- (500, 476), data: False |-- (500, 18), data: (500, 42) @ (42, 18) |-- (250, 226), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 15), data: (500, 39) @ (39, 15) |-- (250, 230), data: True |-- (250, 231), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:51:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:51:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.202353009999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.851293930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.461174759999995 Atomic positions (fractional): 1 C 0.24696492477909 0.25000000000000 0.96977416672789 12.011 2 C 0.75303507522091 0.75000000000000 0.03022583327211 12.011 3 C 0.74696492477909 0.25000000000000 0.53022583327211 12.011 4 C 0.25303507522091 0.75000000000000 0.46977416672789 12.011 5 C 0.32161244464983 0.25000000000000 0.04269417032691 12.011 6 C 0.67838755535017 0.75000000000000 0.95730582967309 12.011 7 C 0.82161244464983 0.25000000000000 0.45730582967309 12.011 8 C 0.17838755535017 0.75000000000000 0.54269417032691 12.011 9 Br 0.07004390775182 0.96484733512451 0.88851528144660 79.904 10 Br 0.92995609224818 0.46484733512451 0.11148471855340 79.904 11 Br 0.57004390775182 0.53515266487549 0.61148471855340 79.904 12 Br 0.42995609224818 0.03515266487549 0.38851528144660 79.904 13 Br 0.92995609224818 0.03515266487549 0.11148471855340 79.904 14 Br 0.07004390775182 0.53515266487549 0.88851528144660 79.904 15 Br 0.42995609224818 0.46484733512451 0.38851528144660 79.904 16 Br 0.57004390775182 0.96484733512451 0.61148471855340 79.904 17 Br 0.61388113902561 0.07226729335971 0.06070173669771 79.904 18 Br 0.38611886097439 0.57226729335971 0.93929826330229 79.904 19 Br 0.11388113902561 0.42773270664029 0.43929826330229 79.904 20 Br 0.88611886097439 0.92773270664029 0.56070173669771 79.904 21 Br 0.38611886097439 0.92773270664029 0.93929826330229 79.904 22 Br 0.61388113902561 0.42773270664029 0.06070173669771 79.904 23 Br 0.88611886097439 0.57226729335971 0.56070173669771 79.904 24 Br 0.11388113902561 0.07226729335971 0.43929826330229 79.904 25 Br 0.63405422684234 0.05171131583705 0.82336497160256 79.904 26 Br 0.36594577315766 0.55171131583705 0.17663502839744 79.904 27 Br 0.13405422684234 0.44828868416295 0.67663502839744 79.904 28 Br 0.86594577315766 0.94828868416295 0.32336497160256 79.904 29 Br 0.36594577315766 0.94828868416295 0.17663502839744 79.904 30 Br 0.63405422684234 0.44828868416295 0.82336497160256 79.904 31 Br 0.86594577315766 0.55171131583705 0.32336497160256 79.904 32 Br 0.13405422684234 0.05171131583705 0.67663502839744 79.904 33 Br 0.37235723670341 0.25000000000000 0.76861346337440 79.904 34 Br 0.62764276329659 0.75000000000000 0.23138653662560 79.904 35 Br 0.87235723670341 0.25000000000000 0.73138653662560 79.904 36 Br 0.12764276329659 0.75000000000000 0.26861346337440 79.904 37 Br 0.15886360297279 0.25000000000000 0.20550469125772 79.904 38 Br 0.84113639702721 0.75000000000000 0.79449530874228 79.904 39 Br 0.65886360297279 0.25000000000000 0.29449530874228 79.904 40 Br 0.34113639702721 0.75000000000000 0.70550469125772 79.904 41 Br 0.88805132783050 0.25000000000000 0.94117663466242 79.904 42 Br 0.11194867216950 0.75000000000000 0.05882336533758 79.904 43 Br 0.38805132783050 0.25000000000000 0.55882336533758 79.904 44 Br 0.61194867216950 0.75000000000000 0.44117663466242 79.904 45 La 0.81030965663973 0.95314046308727 0.95020435052148 138.905 46 La 0.18969034336027 0.45314046308727 0.04979564947852 138.905 47 La 0.31030965663972 0.54685953691273 0.54979564947852 138.905 48 La 0.68969034336027 0.04685953691273 0.45020435052148 138.905 49 La 0.18969034336027 0.04685953691273 0.04979564947852 138.905 50 La 0.81030965663973 0.54685953691273 0.95020435052148 138.905 51 La 0.68969034336027 0.45314046308727 0.45020435052148 138.905 52 La 0.31030965663972 0.95314046308727 0.54979564947852 138.905 53 La 0.46635951483536 0.25000000000000 0.93330269800932 138.905 54 La 0.53364048516464 0.75000000000000 0.06669730199068 138.905 55 La 0.96635951483536 0.25000000000000 0.56669730199068 138.905 56 La 0.03364048516464 0.75000000000000 0.43330269800932 138.905 57 La 0.13553688498251 0.25000000000000 0.84842197406279 138.905 58 La 0.86446311501749 0.75000000000000 0.15157802593721 138.905 59 La 0.63553688498251 0.25000000000000 0.65157802593721 138.905 60 La 0.36446311501749 0.75000000000000 0.34842197406279 138.905 61 La 0.43166976927896 0.25000000000000 0.15958367960667 138.905 62 La 0.56833023072105 0.75000000000000 0.84041632039333 138.905 63 La 0.93166976927895 0.25000000000000 0.34041632039333 138.905 64 La 0.06833023072104 0.75000000000000 0.65958367960667 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.202353009999998 0.000000000000000 0.000000000000000 b 0.000000000000000 19.702587860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.461174759999995 Atomic positions (fractional): 1 C 0.24696492477909 0.12500000000000 0.96977416672789 12.011 > 1 2 C 0.24696492477909 0.62500000000000 0.96977416672789 12.011 > 1 3 C 0.75303507522091 0.37500000000000 0.03022583327211 12.011 > 3 4 C 0.75303507522091 0.87500000000000 0.03022583327211 12.011 > 3 5 C 0.74696492477909 0.12500000000000 0.53022583327211 12.011 > 5 6 C 0.74696492477909 0.62500000000000 0.53022583327211 12.011 > 5 7 C 0.25303507522091 0.37500000000000 0.46977416672789 12.011 > 7 8 C 0.25303507522091 0.87500000000000 0.46977416672789 12.011 > 7 9 C 0.32161244464983 0.12500000000000 0.04269417032691 12.011 > 9 10 C 0.32161244464983 0.62500000000000 0.04269417032691 12.011 > 9 11 C 0.67838755535017 0.37500000000000 0.95730582967309 12.011 > 11 12 C 0.67838755535017 0.87500000000000 0.95730582967309 12.011 > 11 13 C 0.82161244464983 0.12500000000000 0.45730582967309 12.011 > 13 14 C 0.82161244464983 0.62500000000000 0.45730582967309 12.011 > 13 15 C 0.17838755535017 0.37500000000000 0.54269417032691 12.011 > 15 16 C 0.17838755535017 0.87500000000000 0.54269417032691 12.011 > 15 17 Br 0.07004390775182 0.48242366756225 0.88851528144660 79.904 > 17 18 Br 0.07004390775182 0.98242366756225 0.88851528144660 79.904 > 17 19 Br 0.92995609224818 0.23242366756225 0.11148471855340 79.904 > 19 20 Br 0.92995609224818 0.73242366756225 0.11148471855340 79.904 > 19 21 Br 0.57004390775182 0.26757633243775 0.61148471855340 79.904 > 21 22 Br 0.57004390775182 0.76757633243775 0.61148471855340 79.904 > 21 23 Br 0.42995609224818 0.01757633243775 0.38851528144660 79.904 > 23 24 Br 0.42995609224818 0.51757633243775 0.38851528144660 79.904 > 23 25 Br 0.92995609224818 0.01757633243775 0.11148471855340 79.904 > 25 26 Br 0.92995609224818 0.51757633243775 0.11148471855340 79.904 > 25 27 Br 0.07004390775182 0.26757633243775 0.88851528144660 79.904 > 27 28 Br 0.07004390775182 0.76757633243775 0.88851528144660 79.904 > 27 29 Br 0.42995609224818 0.23242366756225 0.38851528144660 79.904 > 29 30 Br 0.42995609224818 0.73242366756225 0.38851528144660 79.904 > 29 31 Br 0.57004390775182 0.48242366756225 0.61148471855340 79.904 > 31 32 Br 0.57004390775182 0.98242366756225 0.61148471855340 79.904 > 31 33 Br 0.61388113902561 0.03613364667986 0.06070173669771 79.904 > 33 34 Br 0.61388113902561 0.53613364667986 0.06070173669771 79.904 > 33 35 Br 0.38611886097439 0.28613364667986 0.93929826330229 79.904 > 35 36 Br 0.38611886097439 0.78613364667986 0.93929826330229 79.904 > 35 37 Br 0.11388113902561 0.21386635332014 0.43929826330229 79.904 > 37 38 Br 0.11388113902561 0.71386635332014 0.43929826330229 79.904 > 37 39 Br 0.88611886097439 0.46386635332014 0.56070173669771 79.904 > 39 40 Br 0.88611886097439 0.96386635332014 0.56070173669771 79.904 > 39 41 Br 0.38611886097439 0.46386635332014 0.93929826330229 79.904 > 41 42 Br 0.38611886097439 0.96386635332014 0.93929826330229 79.904 > 41 43 Br 0.61388113902561 0.21386635332014 0.06070173669771 79.904 > 43 44 Br 0.61388113902561 0.71386635332014 0.06070173669771 79.904 > 43 45 Br 0.88611886097439 0.28613364667986 0.56070173669771 79.904 > 45 46 Br 0.88611886097439 0.78613364667986 0.56070173669771 79.904 > 45 47 Br 0.11388113902561 0.03613364667986 0.43929826330229 79.904 > 47 48 Br 0.11388113902561 0.53613364667986 0.43929826330229 79.904 > 47 49 Br 0.63405422684234 0.02585565791853 0.82336497160256 79.904 > 49 50 Br 0.63405422684234 0.52585565791853 0.82336497160256 79.904 > 49 51 Br 0.36594577315766 0.27585565791853 0.17663502839744 79.904 > 51 52 Br 0.36594577315766 0.77585565791853 0.17663502839744 79.904 > 51 53 Br 0.13405422684234 0.22414434208147 0.67663502839744 79.904 > 53 54 Br 0.13405422684234 0.72414434208147 0.67663502839744 79.904 > 53 55 Br 0.86594577315766 0.47414434208147 0.32336497160256 79.904 > 55 56 Br 0.86594577315766 0.97414434208147 0.32336497160256 79.904 > 55 57 Br 0.36594577315766 0.47414434208147 0.17663502839744 79.904 > 57 58 Br 0.36594577315766 0.97414434208147 0.17663502839744 79.904 > 57 59 Br 0.63405422684234 0.22414434208147 0.82336497160256 79.904 > 59 60 Br 0.63405422684234 0.72414434208147 0.82336497160256 79.904 > 59 61 Br 0.86594577315766 0.27585565791853 0.32336497160256 79.904 > 61 62 Br 0.86594577315766 0.77585565791853 0.32336497160256 79.904 > 61 63 Br 0.13405422684234 0.02585565791853 0.67663502839744 79.904 > 63 64 Br 0.13405422684234 0.52585565791853 0.67663502839744 79.904 > 63 65 Br 0.37235723670341 0.12500000000000 0.76861346337440 79.904 > 65 66 Br 0.37235723670341 0.62500000000000 0.76861346337440 79.904 > 65 67 Br 0.62764276329659 0.37500000000000 0.23138653662560 79.904 > 67 68 Br 0.62764276329659 0.87500000000000 0.23138653662560 79.904 > 67 69 Br 0.87235723670341 0.12500000000000 0.73138653662560 79.904 > 69 70 Br 0.87235723670341 0.62500000000000 0.73138653662560 79.904 > 69 71 Br 0.12764276329659 0.37500000000000 0.26861346337440 79.904 > 71 72 Br 0.12764276329659 0.87500000000000 0.26861346337440 79.904 > 71 73 Br 0.15886360297279 0.12500000000000 0.20550469125772 79.904 > 73 74 Br 0.15886360297279 0.62500000000000 0.20550469125772 79.904 > 73 75 Br 0.84113639702721 0.37500000000000 0.79449530874228 79.904 > 75 76 Br 0.84113639702721 0.87500000000000 0.79449530874228 79.904 > 75 77 Br 0.65886360297279 0.12500000000000 0.29449530874228 79.904 > 77 78 Br 0.65886360297279 0.62500000000000 0.29449530874228 79.904 > 77 79 Br 0.34113639702721 0.37500000000000 0.70550469125772 79.904 > 79 80 Br 0.34113639702721 0.87500000000000 0.70550469125772 79.904 > 79 81 Br 0.88805132783050 0.12500000000000 0.94117663466242 79.904 > 81 82 Br 0.88805132783050 0.62500000000000 0.94117663466242 79.904 > 81 83 Br 0.11194867216950 0.37500000000000 0.05882336533758 79.904 > 83 84 Br 0.11194867216950 0.87500000000000 0.05882336533758 79.904 > 83 85 Br 0.38805132783050 0.12500000000000 0.55882336533758 79.904 > 85 86 Br 0.38805132783050 0.62500000000000 0.55882336533758 79.904 > 85 87 Br 0.61194867216950 0.37500000000000 0.44117663466242 79.904 > 87 88 Br 0.61194867216950 0.87500000000000 0.44117663466242 79.904 > 87 89 La 0.81030965663973 0.47657023154363 0.95020435052148 138.905 > 89 90 La 0.81030965663973 0.97657023154363 0.95020435052148 138.905 > 89 91 La 0.18969034336027 0.22657023154363 0.04979564947852 138.905 > 91 92 La 0.18969034336027 0.72657023154363 0.04979564947852 138.905 > 91 93 La 0.31030965663972 0.27342976845637 0.54979564947852 138.905 > 93 94 La 0.31030965663972 0.77342976845637 0.54979564947852 138.905 > 93 95 La 0.68969034336027 0.02342976845637 0.45020435052148 138.905 > 95 96 La 0.68969034336027 0.52342976845637 0.45020435052148 138.905 > 95 97 La 0.18969034336027 0.02342976845637 0.04979564947852 138.905 > 97 98 La 0.18969034336027 0.52342976845637 0.04979564947852 138.905 > 97 99 La 0.81030965663973 0.27342976845637 0.95020435052148 138.905 > 99 100 La 0.81030965663973 0.77342976845637 0.95020435052148 138.905 > 99 101 La 0.68969034336027 0.22657023154363 0.45020435052148 138.905 > 101 102 La 0.68969034336027 0.72657023154363 0.45020435052148 138.905 > 101 103 La 0.31030965663972 0.47657023154363 0.54979564947852 138.905 > 103 104 La 0.31030965663972 0.97657023154363 0.54979564947852 138.905 > 103 105 La 0.46635951483536 0.12500000000000 0.93330269800932 138.905 > 105 106 La 0.46635951483536 0.62500000000000 0.93330269800932 138.905 > 105 107 La 0.53364048516464 0.37500000000000 0.06669730199068 138.905 > 107 108 La 0.53364048516464 0.87500000000000 0.06669730199068 138.905 > 107 109 La 0.96635951483536 0.12500000000000 0.56669730199068 138.905 > 109 110 La 0.96635951483536 0.62500000000000 0.56669730199068 138.905 > 109 111 La 0.03364048516464 0.37500000000000 0.43330269800932 138.905 > 111 112 La 0.03364048516464 0.87500000000000 0.43330269800932 138.905 > 111 113 La 0.13553688498251 0.12500000000000 0.84842197406279 138.905 > 113 114 La 0.13553688498251 0.62500000000000 0.84842197406279 138.905 > 113 115 La 0.86446311501749 0.37500000000000 0.15157802593721 138.905 > 115 116 La 0.86446311501749 0.87500000000000 0.15157802593721 138.905 > 115 117 La 0.63553688498251 0.12500000000000 0.65157802593721 138.905 > 117 118 La 0.63553688498251 0.62500000000000 0.65157802593721 138.905 > 117 119 La 0.36446311501749 0.37500000000000 0.34842197406279 138.905 > 119 120 La 0.36446311501749 0.87500000000000 0.34842197406279 138.905 > 119 121 La 0.43166976927896 0.12500000000000 0.15958367960667 138.905 > 121 122 La 0.43166976927896 0.62500000000000 0.15958367960667 138.905 > 121 123 La 0.56833023072105 0.37500000000000 0.84041632039333 138.905 > 123 124 La 0.56833023072105 0.87500000000000 0.84041632039333 138.905 > 123 125 La 0.93166976927895 0.12500000000000 0.34041632039333 138.905 > 125 126 La 0.93166976927895 0.62500000000000 0.34041632039333 138.905 > 125 127 La 0.06833023072104 0.37500000000000 0.65958367960667 138.905 > 127 128 La 0.06833023072104 0.87500000000000 0.65958367960667 138.905 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5365499 0.0000000 0.0000000 0.0000000 5.2717754 0.0000000 0.0000000 0.0000000 5.5279066 -------------------------- Born effective charges -------------------------- 1 C -2.1103837 0.0000000 -0.1561804 0.0000000 -2.4890304 0.0000000 -0.2378545 0.0000000 -2.6278039 2 C -2.1103837 0.0000000 -0.1561804 0.0000000 -2.4890304 0.0000000 -0.2378545 0.0000000 -2.6278039 3 C -2.1103837 0.0000000 0.1561804 0.0000000 -2.4890304 0.0000000 0.2378545 0.0000000 -2.6278039 4 C -2.1103837 0.0000000 0.1561804 0.0000000 -2.4890304 0.0000000 0.2378545 0.0000000 -2.6278039 5 C -1.9887350 0.0000000 -0.1387225 0.0000000 -2.1907884 0.0000000 -0.1609815 0.0000000 -2.2371461 6 C -1.9887350 0.0000000 -0.1387225 0.0000000 -2.1907884 0.0000000 -0.1609815 0.0000000 -2.2371461 7 C -1.9887350 0.0000000 0.1387225 0.0000000 -2.1907884 0.0000000 0.1609815 0.0000000 -2.2371461 8 C -1.9887350 0.0000000 0.1387225 0.0000000 -2.1907884 0.0000000 0.1609815 0.0000000 -2.2371461 9 Br -1.2610453 -0.4175963 0.1369156 -0.5125962 -1.2528911 0.0911737 -0.0028210 -0.0196198 -0.7269921 10 Br -1.2610453 0.4175963 0.1369156 0.5125962 -1.2528911 -0.0911737 -0.0028210 0.0196198 -0.7269921 11 Br -1.2610453 0.4175963 -0.1369156 0.5125962 -1.2528911 0.0911737 0.0028210 -0.0196198 -0.7269921 12 Br -1.2610453 -0.4175963 -0.1369156 -0.5125962 -1.2528911 -0.0911737 0.0028210 0.0196198 -0.7269921 13 Br -1.2610453 -0.4175963 0.1369156 -0.5125962 -1.2528911 0.0911737 -0.0028210 -0.0196198 -0.7269921 14 Br -1.2610453 0.4175963 0.1369156 0.5125962 -1.2528911 -0.0911737 -0.0028210 0.0196198 -0.7269921 15 Br -1.2610453 0.4175963 -0.1369156 0.5125962 -1.2528911 0.0911737 0.0028210 -0.0196198 -0.7269921 16 Br -1.2610453 -0.4175963 -0.1369156 -0.5125962 -1.2528911 -0.0911737 0.0028210 0.0196198 -0.7269921 17 Br -1.2075093 0.5450387 0.5082025 0.5947738 -1.5979205 -0.1739405 0.2553012 0.0173834 -0.6912041 18 Br -1.2075093 -0.5450387 0.5082025 -0.5947738 -1.5979205 0.1739405 0.2553012 -0.0173834 -0.6912041 19 Br -1.2075093 -0.5450387 -0.5082025 -0.5947738 -1.5979205 -0.1739405 -0.2553012 0.0173834 -0.6912041 20 Br -1.2075093 0.5450387 -0.5082025 0.5947738 -1.5979205 0.1739405 -0.2553012 -0.0173834 -0.6912041 21 Br -1.2075093 0.5450387 0.5082025 0.5947738 -1.5979205 -0.1739405 0.2553012 0.0173834 -0.6912041 22 Br -1.2075093 -0.5450387 0.5082025 -0.5947738 -1.5979205 0.1739405 0.2553012 -0.0173834 -0.6912041 23 Br -1.2075093 -0.5450387 -0.5082025 -0.5947738 -1.5979205 -0.1739405 -0.2553012 0.0173834 -0.6912041 24 Br -1.2075093 0.5450387 -0.5082025 0.5947738 -1.5979205 0.1739405 -0.2553012 -0.0173834 -0.6912041 25 Br -0.7207200 0.3667853 0.0599972 0.2619998 -1.6084268 0.3118911 -0.0474436 0.3532490 -1.1163155 26 Br -0.7207200 -0.3667853 0.0599972 -0.2619998 -1.6084268 -0.3118911 -0.0474436 -0.3532490 -1.1163155 27 Br -0.7207200 -0.3667853 -0.0599972 -0.2619998 -1.6084268 0.3118911 0.0474436 0.3532490 -1.1163155 28 Br -0.7207200 0.3667853 -0.0599972 0.2619998 -1.6084268 -0.3118911 0.0474436 -0.3532490 -1.1163155 29 Br -0.7207200 0.3667853 0.0599972 0.2619998 -1.6084268 0.3118911 -0.0474436 0.3532490 -1.1163155 30 Br -0.7207200 -0.3667853 0.0599972 -0.2619998 -1.6084268 -0.3118911 -0.0474436 -0.3532490 -1.1163155 31 Br -0.7207200 -0.3667853 -0.0599972 -0.2619998 -1.6084268 0.3118911 0.0474436 0.3532490 -1.1163155 32 Br -0.7207200 0.3667853 -0.0599972 0.2619998 -1.6084268 -0.3118911 0.0474436 -0.3532490 -1.1163155 33 Br -1.3429350 0.0000000 0.2447158 0.0000000 -0.5306187 0.0000000 0.3692883 0.0000000 -1.2018408 34 Br -1.3429350 0.0000000 0.2447158 0.0000000 -0.5306187 0.0000000 0.3692883 0.0000000 -1.2018408 35 Br -1.3429350 0.0000000 -0.2447158 0.0000000 -0.5306187 0.0000000 -0.3692883 0.0000000 -1.2018408 36 Br -1.3429350 0.0000000 -0.2447158 0.0000000 -0.5306187 0.0000000 -0.3692883 0.0000000 -1.2018408 37 Br -1.3147136 0.0000000 0.5686301 0.0000000 -1.0107324 0.0000000 0.6390994 0.0000000 -1.3868706 38 Br -1.3147136 0.0000000 0.5686301 0.0000000 -1.0107324 0.0000000 0.6390994 0.0000000 -1.3868706 39 Br -1.3147136 0.0000000 -0.5686301 0.0000000 -1.0107324 0.0000000 -0.6390994 0.0000000 -1.3868706 40 Br -1.3147136 0.0000000 -0.5686301 0.0000000 -1.0107324 0.0000000 -0.6390994 0.0000000 -1.3868706 41 Br -1.4669333 0.0000000 0.3545389 0.0000000 -2.3031867 0.0000000 0.2046642 0.0000000 -0.4888892 42 Br -1.4669333 0.0000000 0.3545389 0.0000000 -2.3031867 0.0000000 0.2046642 0.0000000 -0.4888892 43 Br -1.4669333 0.0000000 -0.3545389 0.0000000 -2.3031867 0.0000000 -0.2046642 0.0000000 -0.4888892 44 Br -1.4669333 0.0000000 -0.3545389 0.0000000 -2.3031867 0.0000000 -0.2046642 0.0000000 -0.4888892 45 La 3.2311908 0.5217094 -1.0955115 0.8890438 4.0982557 -0.3295245 -0.3993040 -0.1374662 1.5336135 46 La 3.2311908 -0.5217094 -1.0955115 -0.8890438 4.0982557 0.3295245 -0.3993040 0.1374662 1.5336135 47 La 3.2311908 -0.5217094 1.0955115 -0.8890438 4.0982557 -0.3295245 0.3993040 -0.1374662 1.5336135 48 La 3.2311908 0.5217094 1.0955115 0.8890438 4.0982557 0.3295245 0.3993040 0.1374662 1.5336135 49 La 3.2311908 0.5217094 -1.0955115 0.8890438 4.0982557 -0.3295245 -0.3993040 -0.1374662 1.5336135 50 La 3.2311908 -0.5217094 -1.0955115 -0.8890438 4.0982557 0.3295245 -0.3993040 0.1374662 1.5336135 51 La 3.2311908 -0.5217094 1.0955115 -0.8890438 4.0982557 -0.3295245 0.3993040 -0.1374662 1.5336135 52 La 3.2311908 0.5217094 1.0955115 0.8890438 4.0982557 0.3295245 0.3993040 0.1374662 1.5336135 53 La 2.2406497 0.0000000 -0.7926693 0.0000000 3.2149421 0.0000000 -1.3265263 0.0000000 1.8601095 54 La 2.2406497 0.0000000 -0.7926693 0.0000000 3.2149421 0.0000000 -1.3265263 0.0000000 1.8601095 55 La 2.2406497 0.0000000 0.7926693 0.0000000 3.2149421 0.0000000 1.3265263 0.0000000 1.8601095 56 La 2.2406497 0.0000000 0.7926693 0.0000000 3.2149421 0.0000000 1.3265263 0.0000000 1.8601095 57 La 3.1186295 0.0000000 0.9674951 0.0000000 2.8847017 0.0000000 0.9587770 0.0000000 4.7264654 58 La 3.1186295 0.0000000 0.9674951 0.0000000 2.8847017 0.0000000 0.9587770 0.0000000 4.7264654 59 La 3.1186295 0.0000000 -0.9674951 0.0000000 2.8847017 0.0000000 -0.9587770 0.0000000 4.7264654 60 La 3.1186295 0.0000000 -0.9674951 0.0000000 2.8847017 0.0000000 -0.9587770 0.0000000 4.7264654 61 La 2.7805891 0.0000000 0.8636755 0.0000000 3.1466782 0.0000000 1.2653675 0.0000000 3.3577722 62 La 2.7805891 0.0000000 0.8636755 0.0000000 3.1466782 0.0000000 1.2653675 0.0000000 3.3577722 63 La 2.7805891 0.0000000 -0.8636755 0.0000000 3.1466782 0.0000000 -1.2653675 0.0000000 3.3577722 64 La 2.7805891 0.0000000 -0.8636755 0.0000000 3.1466782 0.0000000 -1.2653675 0.0000000 3.3577722 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:52:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:52:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.202353009999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.851293930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.461174759999995 Atomic positions (fractional): 1 C 0.24696492477909 0.25000000000000 0.96977416672789 12.011 2 C 0.75303507522091 0.75000000000000 0.03022583327211 12.011 3 C 0.74696492477909 0.25000000000000 0.53022583327211 12.011 4 C 0.25303507522091 0.75000000000000 0.46977416672789 12.011 5 C 0.32161244464983 0.25000000000000 0.04269417032691 12.011 6 C 0.67838755535017 0.75000000000000 0.95730582967309 12.011 7 C 0.82161244464983 0.25000000000000 0.45730582967309 12.011 8 C 0.17838755535017 0.75000000000000 0.54269417032691 12.011 9 Br 0.07004390775182 0.96484733512451 0.88851528144660 79.904 10 Br 0.92995609224818 0.46484733512451 0.11148471855340 79.904 11 Br 0.57004390775182 0.53515266487549 0.61148471855340 79.904 12 Br 0.42995609224818 0.03515266487549 0.38851528144660 79.904 13 Br 0.92995609224818 0.03515266487549 0.11148471855340 79.904 14 Br 0.07004390775182 0.53515266487549 0.88851528144660 79.904 15 Br 0.42995609224818 0.46484733512451 0.38851528144660 79.904 16 Br 0.57004390775182 0.96484733512451 0.61148471855340 79.904 17 Br 0.61388113902561 0.07226729335971 0.06070173669771 79.904 18 Br 0.38611886097439 0.57226729335971 0.93929826330229 79.904 19 Br 0.11388113902561 0.42773270664029 0.43929826330229 79.904 20 Br 0.88611886097439 0.92773270664029 0.56070173669771 79.904 21 Br 0.38611886097439 0.92773270664029 0.93929826330229 79.904 22 Br 0.61388113902561 0.42773270664029 0.06070173669771 79.904 23 Br 0.88611886097439 0.57226729335971 0.56070173669771 79.904 24 Br 0.11388113902561 0.07226729335971 0.43929826330229 79.904 25 Br 0.63405422684234 0.05171131583705 0.82336497160256 79.904 26 Br 0.36594577315766 0.55171131583705 0.17663502839744 79.904 27 Br 0.13405422684234 0.44828868416295 0.67663502839744 79.904 28 Br 0.86594577315766 0.94828868416295 0.32336497160256 79.904 29 Br 0.36594577315766 0.94828868416295 0.17663502839744 79.904 30 Br 0.63405422684234 0.44828868416295 0.82336497160256 79.904 31 Br 0.86594577315766 0.55171131583705 0.32336497160256 79.904 32 Br 0.13405422684234 0.05171131583705 0.67663502839744 79.904 33 Br 0.37235723670341 0.25000000000000 0.76861346337440 79.904 34 Br 0.62764276329659 0.75000000000000 0.23138653662560 79.904 35 Br 0.87235723670341 0.25000000000000 0.73138653662560 79.904 36 Br 0.12764276329659 0.75000000000000 0.26861346337440 79.904 37 Br 0.15886360297279 0.25000000000000 0.20550469125772 79.904 38 Br 0.84113639702721 0.75000000000000 0.79449530874228 79.904 39 Br 0.65886360297279 0.25000000000000 0.29449530874228 79.904 40 Br 0.34113639702721 0.75000000000000 0.70550469125772 79.904 41 Br 0.88805132783050 0.25000000000000 0.94117663466242 79.904 42 Br 0.11194867216950 0.75000000000000 0.05882336533758 79.904 43 Br 0.38805132783050 0.25000000000000 0.55882336533758 79.904 44 Br 0.61194867216950 0.75000000000000 0.44117663466242 79.904 45 La 0.81030965663973 0.95314046308727 0.95020435052148 138.905 46 La 0.18969034336027 0.45314046308727 0.04979564947852 138.905 47 La 0.31030965663972 0.54685953691273 0.54979564947852 138.905 48 La 0.68969034336027 0.04685953691273 0.45020435052148 138.905 49 La 0.18969034336027 0.04685953691273 0.04979564947852 138.905 50 La 0.81030965663973 0.54685953691273 0.95020435052148 138.905 51 La 0.68969034336027 0.45314046308727 0.45020435052148 138.905 52 La 0.31030965663972 0.95314046308727 0.54979564947852 138.905 53 La 0.46635951483536 0.25000000000000 0.93330269800932 138.905 54 La 0.53364048516464 0.75000000000000 0.06669730199068 138.905 55 La 0.96635951483536 0.25000000000000 0.56669730199068 138.905 56 La 0.03364048516464 0.75000000000000 0.43330269800932 138.905 57 La 0.13553688498251 0.25000000000000 0.84842197406279 138.905 58 La 0.86446311501749 0.75000000000000 0.15157802593721 138.905 59 La 0.63553688498251 0.25000000000000 0.65157802593721 138.905 60 La 0.36446311501749 0.75000000000000 0.34842197406279 138.905 61 La 0.43166976927896 0.25000000000000 0.15958367960667 138.905 62 La 0.56833023072105 0.75000000000000 0.84041632039333 138.905 63 La 0.93166976927895 0.25000000000000 0.34041632039333 138.905 64 La 0.06833023072104 0.75000000000000 0.65958367960667 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.202353009999998 0.000000000000000 0.000000000000000 b 0.000000000000000 19.702587860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.461174759999995 Atomic positions (fractional): 1 C 0.24696492477909 0.12500000000000 0.96977416672789 12.011 > 1 2 C 0.24696492477909 0.62500000000000 0.96977416672789 12.011 > 1 3 C 0.75303507522091 0.37500000000000 0.03022583327211 12.011 > 3 4 C 0.75303507522091 0.87500000000000 0.03022583327211 12.011 > 3 5 C 0.74696492477909 0.12500000000000 0.53022583327211 12.011 > 5 6 C 0.74696492477909 0.62500000000000 0.53022583327211 12.011 > 5 7 C 0.25303507522091 0.37500000000000 0.46977416672789 12.011 > 7 8 C 0.25303507522091 0.87500000000000 0.46977416672789 12.011 > 7 9 C 0.32161244464983 0.12500000000000 0.04269417032691 12.011 > 9 10 C 0.32161244464983 0.62500000000000 0.04269417032691 12.011 > 9 11 C 0.67838755535017 0.37500000000000 0.95730582967309 12.011 > 11 12 C 0.67838755535017 0.87500000000000 0.95730582967309 12.011 > 11 13 C 0.82161244464983 0.12500000000000 0.45730582967309 12.011 > 13 14 C 0.82161244464983 0.62500000000000 0.45730582967309 12.011 > 13 15 C 0.17838755535017 0.37500000000000 0.54269417032691 12.011 > 15 16 C 0.17838755535017 0.87500000000000 0.54269417032691 12.011 > 15 17 Br 0.07004390775182 0.48242366756225 0.88851528144660 79.904 > 17 18 Br 0.07004390775182 0.98242366756225 0.88851528144660 79.904 > 17 19 Br 0.92995609224818 0.23242366756225 0.11148471855340 79.904 > 19 20 Br 0.92995609224818 0.73242366756225 0.11148471855340 79.904 > 19 21 Br 0.57004390775182 0.26757633243775 0.61148471855340 79.904 > 21 22 Br 0.57004390775182 0.76757633243775 0.61148471855340 79.904 > 21 23 Br 0.42995609224818 0.01757633243775 0.38851528144660 79.904 > 23 24 Br 0.42995609224818 0.51757633243775 0.38851528144660 79.904 > 23 25 Br 0.92995609224818 0.01757633243775 0.11148471855340 79.904 > 25 26 Br 0.92995609224818 0.51757633243775 0.11148471855340 79.904 > 25 27 Br 0.07004390775182 0.26757633243775 0.88851528144660 79.904 > 27 28 Br 0.07004390775182 0.76757633243775 0.88851528144660 79.904 > 27 29 Br 0.42995609224818 0.23242366756225 0.38851528144660 79.904 > 29 30 Br 0.42995609224818 0.73242366756225 0.38851528144660 79.904 > 29 31 Br 0.57004390775182 0.48242366756225 0.61148471855340 79.904 > 31 32 Br 0.57004390775182 0.98242366756225 0.61148471855340 79.904 > 31 33 Br 0.61388113902561 0.03613364667986 0.06070173669771 79.904 > 33 34 Br 0.61388113902561 0.53613364667986 0.06070173669771 79.904 > 33 35 Br 0.38611886097439 0.28613364667986 0.93929826330229 79.904 > 35 36 Br 0.38611886097439 0.78613364667986 0.93929826330229 79.904 > 35 37 Br 0.11388113902561 0.21386635332014 0.43929826330229 79.904 > 37 38 Br 0.11388113902561 0.71386635332014 0.43929826330229 79.904 > 37 39 Br 0.88611886097439 0.46386635332014 0.56070173669771 79.904 > 39 40 Br 0.88611886097439 0.96386635332014 0.56070173669771 79.904 > 39 41 Br 0.38611886097439 0.46386635332014 0.93929826330229 79.904 > 41 42 Br 0.38611886097439 0.96386635332014 0.93929826330229 79.904 > 41 43 Br 0.61388113902561 0.21386635332014 0.06070173669771 79.904 > 43 44 Br 0.61388113902561 0.71386635332014 0.06070173669771 79.904 > 43 45 Br 0.88611886097439 0.28613364667986 0.56070173669771 79.904 > 45 46 Br 0.88611886097439 0.78613364667986 0.56070173669771 79.904 > 45 47 Br 0.11388113902561 0.03613364667986 0.43929826330229 79.904 > 47 48 Br 0.11388113902561 0.53613364667986 0.43929826330229 79.904 > 47 49 Br 0.63405422684234 0.02585565791853 0.82336497160256 79.904 > 49 50 Br 0.63405422684234 0.52585565791853 0.82336497160256 79.904 > 49 51 Br 0.36594577315766 0.27585565791853 0.17663502839744 79.904 > 51 52 Br 0.36594577315766 0.77585565791853 0.17663502839744 79.904 > 51 53 Br 0.13405422684234 0.22414434208147 0.67663502839744 79.904 > 53 54 Br 0.13405422684234 0.72414434208147 0.67663502839744 79.904 > 53 55 Br 0.86594577315766 0.47414434208147 0.32336497160256 79.904 > 55 56 Br 0.86594577315766 0.97414434208147 0.32336497160256 79.904 > 55 57 Br 0.36594577315766 0.47414434208147 0.17663502839744 79.904 > 57 58 Br 0.36594577315766 0.97414434208147 0.17663502839744 79.904 > 57 59 Br 0.63405422684234 0.22414434208147 0.82336497160256 79.904 > 59 60 Br 0.63405422684234 0.72414434208147 0.82336497160256 79.904 > 59 61 Br 0.86594577315766 0.27585565791853 0.32336497160256 79.904 > 61 62 Br 0.86594577315766 0.77585565791853 0.32336497160256 79.904 > 61 63 Br 0.13405422684234 0.02585565791853 0.67663502839744 79.904 > 63 64 Br 0.13405422684234 0.52585565791853 0.67663502839744 79.904 > 63 65 Br 0.37235723670341 0.12500000000000 0.76861346337440 79.904 > 65 66 Br 0.37235723670341 0.62500000000000 0.76861346337440 79.904 > 65 67 Br 0.62764276329659 0.37500000000000 0.23138653662560 79.904 > 67 68 Br 0.62764276329659 0.87500000000000 0.23138653662560 79.904 > 67 69 Br 0.87235723670341 0.12500000000000 0.73138653662560 79.904 > 69 70 Br 0.87235723670341 0.62500000000000 0.73138653662560 79.904 > 69 71 Br 0.12764276329659 0.37500000000000 0.26861346337440 79.904 > 71 72 Br 0.12764276329659 0.87500000000000 0.26861346337440 79.904 > 71 73 Br 0.15886360297279 0.12500000000000 0.20550469125772 79.904 > 73 74 Br 0.15886360297279 0.62500000000000 0.20550469125772 79.904 > 73 75 Br 0.84113639702721 0.37500000000000 0.79449530874228 79.904 > 75 76 Br 0.84113639702721 0.87500000000000 0.79449530874228 79.904 > 75 77 Br 0.65886360297279 0.12500000000000 0.29449530874228 79.904 > 77 78 Br 0.65886360297279 0.62500000000000 0.29449530874228 79.904 > 77 79 Br 0.34113639702721 0.37500000000000 0.70550469125772 79.904 > 79 80 Br 0.34113639702721 0.87500000000000 0.70550469125772 79.904 > 79 81 Br 0.88805132783050 0.12500000000000 0.94117663466242 79.904 > 81 82 Br 0.88805132783050 0.62500000000000 0.94117663466242 79.904 > 81 83 Br 0.11194867216950 0.37500000000000 0.05882336533758 79.904 > 83 84 Br 0.11194867216950 0.87500000000000 0.05882336533758 79.904 > 83 85 Br 0.38805132783050 0.12500000000000 0.55882336533758 79.904 > 85 86 Br 0.38805132783050 0.62500000000000 0.55882336533758 79.904 > 85 87 Br 0.61194867216950 0.37500000000000 0.44117663466242 79.904 > 87 88 Br 0.61194867216950 0.87500000000000 0.44117663466242 79.904 > 87 89 La 0.81030965663973 0.47657023154363 0.95020435052148 138.905 > 89 90 La 0.81030965663973 0.97657023154363 0.95020435052148 138.905 > 89 91 La 0.18969034336027 0.22657023154363 0.04979564947852 138.905 > 91 92 La 0.18969034336027 0.72657023154363 0.04979564947852 138.905 > 91 93 La 0.31030965663972 0.27342976845637 0.54979564947852 138.905 > 93 94 La 0.31030965663972 0.77342976845637 0.54979564947852 138.905 > 93 95 La 0.68969034336027 0.02342976845637 0.45020435052148 138.905 > 95 96 La 0.68969034336027 0.52342976845637 0.45020435052148 138.905 > 95 97 La 0.18969034336027 0.02342976845637 0.04979564947852 138.905 > 97 98 La 0.18969034336027 0.52342976845637 0.04979564947852 138.905 > 97 99 La 0.81030965663973 0.27342976845637 0.95020435052148 138.905 > 99 100 La 0.81030965663973 0.77342976845637 0.95020435052148 138.905 > 99 101 La 0.68969034336027 0.22657023154363 0.45020435052148 138.905 > 101 102 La 0.68969034336027 0.72657023154363 0.45020435052148 138.905 > 101 103 La 0.31030965663972 0.47657023154363 0.54979564947852 138.905 > 103 104 La 0.31030965663972 0.97657023154363 0.54979564947852 138.905 > 103 105 La 0.46635951483536 0.12500000000000 0.93330269800932 138.905 > 105 106 La 0.46635951483536 0.62500000000000 0.93330269800932 138.905 > 105 107 La 0.53364048516464 0.37500000000000 0.06669730199068 138.905 > 107 108 La 0.53364048516464 0.87500000000000 0.06669730199068 138.905 > 107 109 La 0.96635951483536 0.12500000000000 0.56669730199068 138.905 > 109 110 La 0.96635951483536 0.62500000000000 0.56669730199068 138.905 > 109 111 La 0.03364048516464 0.37500000000000 0.43330269800932 138.905 > 111 112 La 0.03364048516464 0.87500000000000 0.43330269800932 138.905 > 111 113 La 0.13553688498251 0.12500000000000 0.84842197406279 138.905 > 113 114 La 0.13553688498251 0.62500000000000 0.84842197406279 138.905 > 113 115 La 0.86446311501749 0.37500000000000 0.15157802593721 138.905 > 115 116 La 0.86446311501749 0.87500000000000 0.15157802593721 138.905 > 115 117 La 0.63553688498251 0.12500000000000 0.65157802593721 138.905 > 117 118 La 0.63553688498251 0.62500000000000 0.65157802593721 138.905 > 117 119 La 0.36446311501749 0.37500000000000 0.34842197406279 138.905 > 119 120 La 0.36446311501749 0.87500000000000 0.34842197406279 138.905 > 119 121 La 0.43166976927896 0.12500000000000 0.15958367960667 138.905 > 121 122 La 0.43166976927896 0.62500000000000 0.15958367960667 138.905 > 121 123 La 0.56833023072105 0.37500000000000 0.84041632039333 138.905 > 123 124 La 0.56833023072105 0.87500000000000 0.84041632039333 138.905 > 123 125 La 0.93166976927895 0.12500000000000 0.34041632039333 138.905 > 125 126 La 0.93166976927895 0.62500000000000 0.34041632039333 138.905 > 125 127 La 0.06833023072104 0.37500000000000 0.65958367960667 138.905 > 127 128 La 0.06833023072104 0.87500000000000 0.65958367960667 138.905 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5365499 0.0000000 0.0000000 0.0000000 5.2717754 0.0000000 0.0000000 0.0000000 5.5279066 -------------------------- Born effective charges -------------------------- 1 C -2.1103837 0.0000000 -0.1561804 0.0000000 -2.4890304 0.0000000 -0.2378545 0.0000000 -2.6278039 2 C -2.1103837 0.0000000 -0.1561804 0.0000000 -2.4890304 0.0000000 -0.2378545 0.0000000 -2.6278039 3 C -2.1103837 0.0000000 0.1561804 0.0000000 -2.4890304 0.0000000 0.2378545 0.0000000 -2.6278039 4 C -2.1103837 0.0000000 0.1561804 0.0000000 -2.4890304 0.0000000 0.2378545 0.0000000 -2.6278039 5 C -1.9887350 0.0000000 -0.1387225 0.0000000 -2.1907884 0.0000000 -0.1609815 0.0000000 -2.2371461 6 C -1.9887350 0.0000000 -0.1387225 0.0000000 -2.1907884 0.0000000 -0.1609815 0.0000000 -2.2371461 7 C -1.9887350 0.0000000 0.1387225 0.0000000 -2.1907884 0.0000000 0.1609815 0.0000000 -2.2371461 8 C -1.9887350 0.0000000 0.1387225 0.0000000 -2.1907884 0.0000000 0.1609815 0.0000000 -2.2371461 9 Br -1.2610453 -0.4175963 0.1369156 -0.5125962 -1.2528911 0.0911737 -0.0028210 -0.0196198 -0.7269921 10 Br -1.2610453 0.4175963 0.1369156 0.5125962 -1.2528911 -0.0911737 -0.0028210 0.0196198 -0.7269921 11 Br -1.2610453 0.4175963 -0.1369156 0.5125962 -1.2528911 0.0911737 0.0028210 -0.0196198 -0.7269921 12 Br -1.2610453 -0.4175963 -0.1369156 -0.5125962 -1.2528911 -0.0911737 0.0028210 0.0196198 -0.7269921 13 Br -1.2610453 -0.4175963 0.1369156 -0.5125962 -1.2528911 0.0911737 -0.0028210 -0.0196198 -0.7269921 14 Br -1.2610453 0.4175963 0.1369156 0.5125962 -1.2528911 -0.0911737 -0.0028210 0.0196198 -0.7269921 15 Br -1.2610453 0.4175963 -0.1369156 0.5125962 -1.2528911 0.0911737 0.0028210 -0.0196198 -0.7269921 16 Br -1.2610453 -0.4175963 -0.1369156 -0.5125962 -1.2528911 -0.0911737 0.0028210 0.0196198 -0.7269921 17 Br -1.2075093 0.5450387 0.5082025 0.5947738 -1.5979205 -0.1739405 0.2553012 0.0173834 -0.6912041 18 Br -1.2075093 -0.5450387 0.5082025 -0.5947738 -1.5979205 0.1739405 0.2553012 -0.0173834 -0.6912041 19 Br -1.2075093 -0.5450387 -0.5082025 -0.5947738 -1.5979205 -0.1739405 -0.2553012 0.0173834 -0.6912041 20 Br -1.2075093 0.5450387 -0.5082025 0.5947738 -1.5979205 0.1739405 -0.2553012 -0.0173834 -0.6912041 21 Br -1.2075093 0.5450387 0.5082025 0.5947738 -1.5979205 -0.1739405 0.2553012 0.0173834 -0.6912041 22 Br -1.2075093 -0.5450387 0.5082025 -0.5947738 -1.5979205 0.1739405 0.2553012 -0.0173834 -0.6912041 23 Br -1.2075093 -0.5450387 -0.5082025 -0.5947738 -1.5979205 -0.1739405 -0.2553012 0.0173834 -0.6912041 24 Br -1.2075093 0.5450387 -0.5082025 0.5947738 -1.5979205 0.1739405 -0.2553012 -0.0173834 -0.6912041 25 Br -0.7207200 0.3667853 0.0599972 0.2619998 -1.6084268 0.3118911 -0.0474436 0.3532490 -1.1163155 26 Br -0.7207200 -0.3667853 0.0599972 -0.2619998 -1.6084268 -0.3118911 -0.0474436 -0.3532490 -1.1163155 27 Br -0.7207200 -0.3667853 -0.0599972 -0.2619998 -1.6084268 0.3118911 0.0474436 0.3532490 -1.1163155 28 Br -0.7207200 0.3667853 -0.0599972 0.2619998 -1.6084268 -0.3118911 0.0474436 -0.3532490 -1.1163155 29 Br -0.7207200 0.3667853 0.0599972 0.2619998 -1.6084268 0.3118911 -0.0474436 0.3532490 -1.1163155 30 Br -0.7207200 -0.3667853 0.0599972 -0.2619998 -1.6084268 -0.3118911 -0.0474436 -0.3532490 -1.1163155 31 Br -0.7207200 -0.3667853 -0.0599972 -0.2619998 -1.6084268 0.3118911 0.0474436 0.3532490 -1.1163155 32 Br -0.7207200 0.3667853 -0.0599972 0.2619998 -1.6084268 -0.3118911 0.0474436 -0.3532490 -1.1163155 33 Br -1.3429350 0.0000000 0.2447158 0.0000000 -0.5306187 0.0000000 0.3692883 0.0000000 -1.2018408 34 Br -1.3429350 0.0000000 0.2447158 0.0000000 -0.5306187 0.0000000 0.3692883 0.0000000 -1.2018408 35 Br -1.3429350 0.0000000 -0.2447158 0.0000000 -0.5306187 0.0000000 -0.3692883 0.0000000 -1.2018408 36 Br -1.3429350 0.0000000 -0.2447158 0.0000000 -0.5306187 0.0000000 -0.3692883 0.0000000 -1.2018408 37 Br -1.3147136 0.0000000 0.5686301 0.0000000 -1.0107324 0.0000000 0.6390994 0.0000000 -1.3868706 38 Br -1.3147136 0.0000000 0.5686301 0.0000000 -1.0107324 0.0000000 0.6390994 0.0000000 -1.3868706 39 Br -1.3147136 0.0000000 -0.5686301 0.0000000 -1.0107324 0.0000000 -0.6390994 0.0000000 -1.3868706 40 Br -1.3147136 0.0000000 -0.5686301 0.0000000 -1.0107324 0.0000000 -0.6390994 0.0000000 -1.3868706 41 Br -1.4669333 0.0000000 0.3545389 0.0000000 -2.3031867 0.0000000 0.2046642 0.0000000 -0.4888892 42 Br -1.4669333 0.0000000 0.3545389 0.0000000 -2.3031867 0.0000000 0.2046642 0.0000000 -0.4888892 43 Br -1.4669333 0.0000000 -0.3545389 0.0000000 -2.3031867 0.0000000 -0.2046642 0.0000000 -0.4888892 44 Br -1.4669333 0.0000000 -0.3545389 0.0000000 -2.3031867 0.0000000 -0.2046642 0.0000000 -0.4888892 45 La 3.2311908 0.5217094 -1.0955115 0.8890438 4.0982557 -0.3295245 -0.3993040 -0.1374662 1.5336135 46 La 3.2311908 -0.5217094 -1.0955115 -0.8890438 4.0982557 0.3295245 -0.3993040 0.1374662 1.5336135 47 La 3.2311908 -0.5217094 1.0955115 -0.8890438 4.0982557 -0.3295245 0.3993040 -0.1374662 1.5336135 48 La 3.2311908 0.5217094 1.0955115 0.8890438 4.0982557 0.3295245 0.3993040 0.1374662 1.5336135 49 La 3.2311908 0.5217094 -1.0955115 0.8890438 4.0982557 -0.3295245 -0.3993040 -0.1374662 1.5336135 50 La 3.2311908 -0.5217094 -1.0955115 -0.8890438 4.0982557 0.3295245 -0.3993040 0.1374662 1.5336135 51 La 3.2311908 -0.5217094 1.0955115 -0.8890438 4.0982557 -0.3295245 0.3993040 -0.1374662 1.5336135 52 La 3.2311908 0.5217094 1.0955115 0.8890438 4.0982557 0.3295245 0.3993040 0.1374662 1.5336135 53 La 2.2406497 0.0000000 -0.7926693 0.0000000 3.2149421 0.0000000 -1.3265263 0.0000000 1.8601095 54 La 2.2406497 0.0000000 -0.7926693 0.0000000 3.2149421 0.0000000 -1.3265263 0.0000000 1.8601095 55 La 2.2406497 0.0000000 0.7926693 0.0000000 3.2149421 0.0000000 1.3265263 0.0000000 1.8601095 56 La 2.2406497 0.0000000 0.7926693 0.0000000 3.2149421 0.0000000 1.3265263 0.0000000 1.8601095 57 La 3.1186295 0.0000000 0.9674951 0.0000000 2.8847017 0.0000000 0.9587770 0.0000000 4.7264654 58 La 3.1186295 0.0000000 0.9674951 0.0000000 2.8847017 0.0000000 0.9587770 0.0000000 4.7264654 59 La 3.1186295 0.0000000 -0.9674951 0.0000000 2.8847017 0.0000000 -0.9587770 0.0000000 4.7264654 60 La 3.1186295 0.0000000 -0.9674951 0.0000000 2.8847017 0.0000000 -0.9587770 0.0000000 4.7264654 61 La 2.7805891 0.0000000 0.8636755 0.0000000 3.1466782 0.0000000 1.2653675 0.0000000 3.3577722 62 La 2.7805891 0.0000000 0.8636755 0.0000000 3.1466782 0.0000000 1.2653675 0.0000000 3.3577722 63 La 2.7805891 0.0000000 -0.8636755 0.0000000 3.1466782 0.0000000 -1.2653675 0.0000000 3.3577722 64 La 2.7805891 0.0000000 -0.8636755 0.0000000 3.1466782 0.0000000 -1.2653675 0.0000000 3.3577722 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 3 ] 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: 0.34, Number of G-points: 311, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 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 0.436 ( 0.000 0.000 0.000) 0.000 0.779 ( 0.000 0.000 0.000) 0.000 0.782 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 5.077 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 5.645 ( 0.000 0.000 0.000) 0.000 13.096 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.379 ( 0.000 0.000 0.000) 0.000 13.425 ( 0.000 0.000 0.000) 0.000 13.459 ( 0.000 0.000 0.000) 0.000 13.470 ( 0.000 0.000 0.000) 0.000 13.605 ( 0.000 0.000 0.000) 0.000 13.676 ( 0.000 0.000 0.000) 0.000 15.512 ( 0.000 0.000 0.000) 0.000 15.645 ( 0.000 0.000 0.000) 0.000 15.704 ( 0.000 0.000 0.000) 0.000 15.952 ( 0.000 0.000 0.000) 0.000 15.969 ( 0.000 0.000 0.000) 0.000 15.974 ( 0.000 0.000 0.000) 0.000 15.975 ( 0.000 0.000 0.000) 0.000 16.038 ( 0.000 0.000 0.000) 0.000 16.776 ( 0.000 0.000 0.000) 0.000 16.794 ( 0.000 0.000 0.000) 0.000 16.801 ( 0.000 0.000 0.000) 0.000 16.925 ( 0.000 0.000 0.000) 0.000 31.960 ( 0.000 0.000 0.000) 0.000 31.979 ( 0.000 0.000 0.000) 0.000 31.983 ( 0.000 0.000 0.000) 0.000 31.986 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 14.348 0.000 0.000) 14.348 0.415 ( 18.254 0.000 0.000) 18.254 0.602 ( 11.851 0.000 0.000) 11.851 0.605 ( 24.969 0.000 0.000) 24.969 0.779 ( 1.115 0.000 0.000) 1.115 0.881 ( 1.547 0.000 0.000) 1.547 0.930 ( 12.061 0.000 0.000) 12.061 0.933 ( 5.567 0.000 0.000) 5.567 1.001 ( -8.485 0.000 0.000) 8.485 1.016 ( -6.183 0.000 0.000) 6.183 1.115 ( -4.516 0.000 0.000) 4.516 1.192 ( -11.773 0.000 0.000) 11.773 1.199 ( -10.615 0.000 0.000) 10.615 1.260 ( 2.740 0.000 0.000) 2.740 1.301 ( -1.312 0.000 0.000) 1.312 1.367 ( -4.152 0.000 0.000) 4.152 1.387 ( -3.156 0.000 0.000) 3.156 1.428 ( -7.299 0.000 0.000) 7.299 1.489 ( -3.858 0.000 0.000) 3.858 1.541 ( -0.225 0.000 0.000) 0.225 1.542 ( 4.997 0.000 0.000) 4.997 1.549 ( -5.867 0.000 0.000) 5.867 1.606 ( 0.676 0.000 0.000) 0.676 1.647 ( -0.886 0.000 0.000) 0.886 1.657 ( -0.897 0.000 0.000) 0.897 1.672 ( -13.017 0.000 0.000) 13.017 1.680 ( -2.960 0.000 0.000) 2.960 1.685 ( -6.498 0.000 0.000) 6.498 1.703 ( -3.942 0.000 0.000) 3.942 1.728 ( -1.869 0.000 0.000) 1.869 1.781 ( -0.924 0.000 0.000) 0.924 1.812 ( 1.210 0.000 0.000) 1.210 1.832 ( 0.231 0.000 0.000) 0.231 1.884 ( 3.179 0.000 0.000) 3.179 1.908 ( -3.219 0.000 0.000) 3.219 1.935 ( 2.129 0.000 0.000) 2.129 2.001 ( -3.689 0.000 0.000) 3.689 2.014 ( -0.227 0.000 0.000) 0.227 2.015 ( 2.310 0.000 0.000) 2.310 2.019 ( -5.374 0.000 0.000) 5.374 2.030 ( 1.091 0.000 0.000) 1.091 2.050 ( 3.254 0.000 0.000) 3.254 2.060 ( 0.026 0.000 0.000) 0.026 2.100 ( -0.745 0.000 0.000) 0.745 2.136 ( -1.370 0.000 0.000) 1.370 2.139 ( 2.296 0.000 0.000) 2.296 2.142 ( 3.265 0.000 0.000) 3.265 2.171 ( 4.172 0.000 0.000) 4.172 2.219 ( -1.890 0.000 0.000) 1.890 2.233 ( 4.565 0.000 0.000) 4.565 2.242 ( 0.235 0.000 0.000) 0.235 2.293 ( -0.719 0.000 0.000) 0.719 2.312 ( -6.797 0.000 0.000) 6.797 2.320 ( -1.556 0.000 0.000) 1.556 2.386 ( -0.356 0.000 0.000) 0.356 2.421 ( -3.287 0.000 0.000) 3.287 2.515 ( 3.592 0.000 0.000) 3.592 2.531 ( 1.835 0.000 0.000) 1.835 2.551 ( 2.860 0.000 0.000) 2.860 2.558 ( -0.711 0.000 0.000) 0.711 2.596 ( 0.298 0.000 0.000) 0.298 2.606 ( 0.374 0.000 0.000) 0.374 2.618 ( -3.142 0.000 0.000) 3.142 2.641 ( 1.880 0.000 0.000) 1.880 2.645 ( -1.737 0.000 0.000) 1.737 2.650 ( 1.067 0.000 0.000) 1.067 2.653 ( 1.889 0.000 0.000) 1.889 2.662 ( -0.913 0.000 0.000) 0.913 2.729 ( 5.963 0.000 0.000) 5.963 2.742 ( 2.907 0.000 0.000) 2.907 2.811 ( 5.768 0.000 0.000) 5.768 2.854 ( 0.887 0.000 0.000) 0.887 2.896 ( 3.421 0.000 0.000) 3.421 2.898 ( 3.828 0.000 0.000) 3.828 2.917 ( -1.710 0.000 0.000) 1.710 2.950 ( -0.822 0.000 0.000) 0.822 3.013 ( 0.972 0.000 0.000) 0.972 3.014 ( -0.112 0.000 0.000) 0.112 3.044 ( 0.539 0.000 0.000) 0.539 3.053 ( -1.232 0.000 0.000) 1.232 3.054 ( -0.010 0.000 0.000) 0.010 3.056 ( -1.487 0.000 0.000) 1.487 3.067 ( 1.674 0.000 0.000) 1.674 3.103 ( -4.114 0.000 0.000) 4.114 3.119 ( 0.677 0.000 0.000) 0.677 3.185 ( 0.268 0.000 0.000) 0.268 3.203 ( -3.258 0.000 0.000) 3.258 3.222 ( -2.159 0.000 0.000) 2.159 3.235 ( 1.897 0.000 0.000) 1.897 3.258 ( -1.802 0.000 0.000) 1.802 3.263 ( 0.224 0.000 0.000) 0.224 3.285 ( 0.310 0.000 0.000) 0.310 3.308 ( -1.461 0.000 0.000) 1.461 3.326 ( 1.329 0.000 0.000) 1.329 3.362 ( 0.789 0.000 0.000) 0.789 3.369 ( -1.828 0.000 0.000) 1.828 3.384 ( -2.232 0.000 0.000) 2.232 3.399 ( 0.394 0.000 0.000) 0.394 3.419 ( 1.812 0.000 0.000) 1.812 3.436 ( 0.762 0.000 0.000) 0.762 3.467 ( 2.350 0.000 0.000) 2.350 3.468 ( 1.164 0.000 0.000) 1.164 3.497 ( -1.285 0.000 0.000) 1.285 3.504 ( -0.198 0.000 0.000) 0.198 3.508 ( -3.579 0.000 0.000) 3.579 3.540 ( 5.699 0.000 0.000) 5.699 3.543 ( 0.213 0.000 0.000) 0.213 3.576 ( 0.574 0.000 0.000) 0.574 3.578 ( 0.111 0.000 0.000) 0.111 3.581 ( 0.560 0.000 0.000) 0.560 3.636 ( -0.058 0.000 0.000) 0.058 3.668 ( -0.857 0.000 0.000) 0.857 3.674 ( 0.584 0.000 0.000) 0.584 3.674 ( 1.220 0.000 0.000) 1.220 3.714 ( -0.920 0.000 0.000) 0.920 3.716 ( -0.238 0.000 0.000) 0.238 3.724 ( 1.462 0.000 0.000) 1.462 3.746 ( -0.732 0.000 0.000) 0.732 3.756 ( 0.721 0.000 0.000) 0.721 3.766 ( 0.567 0.000 0.000) 0.567 3.823 ( -0.396 0.000 0.000) 0.396 3.852 ( 1.443 0.000 0.000) 1.443 3.864 ( 1.135 0.000 0.000) 1.135 3.881 ( -2.061 0.000 0.000) 2.061 3.932 ( -1.689 0.000 0.000) 1.689 3.934 ( 0.786 0.000 0.000) 0.786 3.954 ( -1.278 0.000 0.000) 1.278 3.954 ( 4.484 0.000 0.000) 4.484 3.978 ( 2.486 0.000 0.000) 2.486 3.990 ( 0.403 0.000 0.000) 0.403 4.009 ( 1.471 0.000 0.000) 1.471 4.053 ( 0.653 0.000 0.000) 0.653 4.054 ( 0.795 0.000 0.000) 0.795 4.139 ( 2.211 0.000 0.000) 2.211 4.162 ( 0.740 0.000 0.000) 0.740 4.200 ( -1.594 0.000 0.000) 1.594 4.205 ( 0.459 0.000 0.000) 0.459 4.257 ( 0.428 0.000 0.000) 0.428 4.259 ( -3.309 0.000 0.000) 3.309 4.269 ( -0.611 0.000 0.000) 0.611 4.292 ( 0.063 0.000 0.000) 0.063 4.353 ( -0.246 0.000 0.000) 0.246 4.360 ( -4.243 0.000 0.000) 4.243 4.363 ( 0.373 0.000 0.000) 0.373 4.425 ( 3.400 0.000 0.000) 3.400 4.495 ( 0.666 0.000 0.000) 0.666 4.550 ( 2.858 0.000 0.000) 2.858 4.564 ( 0.723 0.000 0.000) 0.723 4.577 ( -1.405 0.000 0.000) 1.405 4.613 ( -1.556 0.000 0.000) 1.556 4.678 ( 1.612 0.000 0.000) 1.612 4.686 ( -2.205 0.000 0.000) 2.205 4.723 ( 2.020 0.000 0.000) 2.020 4.771 ( -0.198 0.000 0.000) 0.198 4.773 ( -0.565 0.000 0.000) 0.565 4.776 ( -0.916 0.000 0.000) 0.916 4.796 ( -0.118 0.000 0.000) 0.118 4.846 ( -1.563 0.000 0.000) 1.563 4.863 ( 0.196 0.000 0.000) 0.196 4.872 ( 0.131 0.000 0.000) 0.131 5.119 ( 3.245 0.000 0.000) 3.245 5.265 ( -3.023 0.000 0.000) 3.023 5.284 ( -0.274 0.000 0.000) 0.274 5.316 ( -0.980 0.000 0.000) 0.980 5.563 ( -1.019 0.000 0.000) 1.019 5.575 ( -0.955 0.000 0.000) 0.955 5.636 ( 1.214 0.000 0.000) 1.214 5.652 ( 0.315 0.000 0.000) 0.315 13.130 ( 2.843 0.000 0.000) 2.843 13.145 ( 2.899 0.000 0.000) 2.899 13.341 ( -3.002 0.000 0.000) 3.002 13.378 ( -3.760 0.000 0.000) 3.760 13.495 ( 2.623 0.000 0.000) 2.623 13.592 ( -1.209 0.000 0.000) 1.209 13.707 ( 2.541 0.000 0.000) 2.541 13.821 ( -1.537 0.000 0.000) 1.537 15.539 ( 2.181 0.000 0.000) 2.181 15.632 ( -1.142 0.000 0.000) 1.142 15.759 ( 4.890 0.000 0.000) 4.890 15.943 ( -0.455 0.000 0.000) 0.455 15.950 ( -0.782 0.000 0.000) 0.782 15.988 ( 0.712 0.000 0.000) 0.712 15.991 ( 0.648 0.000 0.000) 0.648 16.102 ( -7.052 0.000 0.000) 7.052 16.776 ( -0.002 0.000 0.000) 0.002 16.786 ( -0.472 0.000 0.000) 0.472 16.808 ( 0.543 0.000 0.000) 0.543 16.880 ( -3.043 0.000 0.000) 3.043 31.959 ( -0.001 0.000 0.000) 0.001 31.972 ( -0.520 0.000 0.000) 0.520 31.986 ( 0.439 0.000 0.000) 0.439 31.994 ( 0.245 0.000 0.000) 0.245 ======================= Grid point 2 (3/18) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -13.343 0.000 0.000) 13.343 0.634 ( 13.343 0.000 0.000) 13.343 0.777 ( -9.578 0.000 0.000) 9.578 0.777 ( 9.578 0.000 0.000) 9.578 0.865 ( -4.987 0.000 0.000) 4.987 0.865 ( 4.987 0.000 0.000) 4.987 0.925 ( -9.011 0.000 0.000) 9.011 0.925 ( 9.011 0.000 0.000) 9.011 1.033 ( -1.615 0.000 0.000) 1.615 1.033 ( 1.615 0.000 0.000) 1.615 1.139 ( -10.570 0.000 0.000) 10.570 1.139 ( 10.570 0.000 0.000) 10.570 1.155 ( -7.035 0.000 0.000) 7.035 1.155 ( 7.035 0.000 0.000) 7.035 1.327 ( -2.233 0.000 0.000) 2.233 1.327 ( 2.233 0.000 0.000) 2.233 1.354 ( -5.853 0.000 0.000) 5.853 1.354 ( 5.853 0.000 0.000) 5.853 1.377 ( -3.668 0.000 0.000) 3.668 1.377 ( 3.668 0.000 0.000) 3.668 1.415 ( -3.135 0.000 0.000) 3.135 1.415 ( 3.135 0.000 0.000) 3.135 1.623 ( -0.613 0.000 0.000) 0.613 1.623 ( 0.613 0.000 0.000) 0.613 1.624 ( -0.699 0.000 0.000) 0.699 1.624 ( 0.699 0.000 0.000) 0.699 1.647 ( -0.117 0.000 0.000) 0.117 1.647 ( 0.117 0.000 0.000) 0.117 1.708 ( -2.345 0.000 0.000) 2.345 1.708 ( 2.345 0.000 0.000) 2.345 1.799 ( -2.104 0.000 0.000) 2.104 1.799 ( 2.104 0.000 0.000) 2.104 1.851 ( -2.110 0.000 0.000) 2.110 1.851 ( 2.110 0.000 0.000) 2.110 1.906 ( -0.239 0.000 0.000) 0.239 1.906 ( 0.239 0.000 0.000) 0.239 1.934 ( -1.318 0.000 0.000) 1.318 1.934 ( 1.318 0.000 0.000) 1.318 2.016 ( -0.842 0.000 0.000) 0.842 2.016 ( 0.842 0.000 0.000) 0.842 2.066 ( -1.474 0.000 0.000) 1.474 2.066 ( 1.474 0.000 0.000) 1.474 2.079 ( -0.759 0.000 0.000) 0.759 2.079 ( 0.759 0.000 0.000) 0.759 2.163 ( -1.965 0.000 0.000) 1.965 2.163 ( 1.965 0.000 0.000) 1.965 2.175 ( -1.289 0.000 0.000) 1.289 2.175 ( 1.289 0.000 0.000) 1.289 2.238 ( -0.455 0.000 0.000) 0.455 2.238 ( 0.455 0.000 0.000) 0.455 2.283 ( -0.309 0.000 0.000) 0.309 2.283 ( 0.309 0.000 0.000) 0.309 2.311 ( -4.139 0.000 0.000) 4.139 2.311 ( 4.139 0.000 0.000) 4.139 2.375 ( -2.809 0.000 0.000) 2.809 2.375 ( 2.809 0.000 0.000) 2.809 2.566 ( -0.671 0.000 0.000) 0.671 2.566 ( 0.671 0.000 0.000) 0.671 2.573 ( -0.760 0.000 0.000) 0.760 2.573 ( 0.760 0.000 0.000) 0.760 2.578 ( -0.064 0.000 0.000) 0.064 2.578 ( 0.064 0.000 0.000) 0.064 2.608 ( -1.561 0.000 0.000) 1.561 2.608 ( 1.561 0.000 0.000) 1.561 2.656 ( -0.418 0.000 0.000) 0.418 2.656 ( 0.418 0.000 0.000) 0.418 2.664 ( -0.007 0.000 0.000) 0.007 2.664 ( 0.007 0.000 0.000) 0.007 2.829 ( -3.043 0.000 0.000) 3.043 2.829 ( 3.043 0.000 0.000) 3.043 2.839 ( -2.695 0.000 0.000) 2.695 2.839 ( 2.695 0.000 0.000) 2.695 2.956 ( -1.138 0.000 0.000) 1.138 2.956 ( 1.138 0.000 0.000) 1.138 2.962 ( -5.060 0.000 0.000) 5.060 2.962 ( 5.060 0.000 0.000) 5.060 3.029 ( -0.711 0.000 0.000) 0.711 3.029 ( 0.711 0.000 0.000) 0.711 3.047 ( -0.122 0.000 0.000) 0.122 3.047 ( 0.122 0.000 0.000) 0.122 3.066 ( -5.498 0.000 0.000) 5.498 3.066 ( 5.498 0.000 0.000) 5.498 3.076 ( -1.277 0.000 0.000) 1.277 3.076 ( 1.277 0.000 0.000) 1.277 3.086 ( -6.016 0.000 0.000) 6.016 3.086 ( 6.016 0.000 0.000) 6.016 3.151 ( -1.944 0.000 0.000) 1.944 3.151 ( 1.944 0.000 0.000) 1.944 3.244 ( -0.009 0.000 0.000) 0.009 3.244 ( 0.009 0.000 0.000) 0.009 3.289 ( -0.401 0.000 0.000) 0.401 3.289 ( 0.401 0.000 0.000) 0.401 3.304 ( -2.343 0.000 0.000) 2.343 3.304 ( 2.343 0.000 0.000) 2.343 3.364 ( -0.823 0.000 0.000) 0.823 3.364 ( 0.823 0.000 0.000) 0.823 3.369 ( -1.213 0.000 0.000) 1.213 3.369 ( 1.213 0.000 0.000) 1.213 3.447 ( -0.143 0.000 0.000) 0.143 3.447 ( 0.143 0.000 0.000) 0.143 3.480 ( -0.393 0.000 0.000) 0.393 3.480 ( 0.393 0.000 0.000) 0.393 3.489 ( -0.237 0.000 0.000) 0.237 3.489 ( 0.237 0.000 0.000) 0.237 3.530 ( -1.502 0.000 0.000) 1.502 3.530 ( 1.502 0.000 0.000) 1.502 3.585 ( -0.447 0.000 0.000) 0.447 3.585 ( 0.447 0.000 0.000) 0.447 3.591 ( -1.129 0.000 0.000) 1.129 3.591 ( 1.129 0.000 0.000) 1.129 3.681 ( -3.120 0.000 0.000) 3.120 3.681 ( 3.120 0.000 0.000) 3.120 3.689 ( -1.330 0.000 0.000) 1.330 3.689 ( 1.330 0.000 0.000) 1.330 3.704 ( -1.295 0.000 0.000) 1.295 3.704 ( 1.295 0.000 0.000) 1.295 3.740 ( -0.611 0.000 0.000) 0.611 3.740 ( 0.611 0.000 0.000) 0.611 3.754 ( -1.186 0.000 0.000) 1.186 3.754 ( 1.186 0.000 0.000) 1.186 3.837 ( -2.168 0.000 0.000) 2.168 3.837 ( 2.168 0.000 0.000) 2.168 3.877 ( -0.183 0.000 0.000) 0.183 3.877 ( 0.183 0.000 0.000) 0.183 3.912 ( -0.303 0.000 0.000) 0.303 3.912 ( 0.303 0.000 0.000) 0.303 3.959 ( -3.239 0.000 0.000) 3.239 3.959 ( 3.239 0.000 0.000) 3.239 4.015 ( -0.018 0.000 0.000) 0.018 4.015 ( 0.018 0.000 0.000) 0.018 4.068 ( -1.153 0.000 0.000) 1.153 4.068 ( 1.153 0.000 0.000) 1.153 4.120 ( -5.172 0.000 0.000) 5.172 4.120 ( 5.172 0.000 0.000) 5.172 4.181 ( -0.743 0.000 0.000) 0.743 4.181 ( 0.743 0.000 0.000) 0.743 4.214 ( -2.630 0.000 0.000) 2.630 4.214 ( 2.630 0.000 0.000) 2.630 4.248 ( -0.444 0.000 0.000) 0.444 4.248 ( 0.444 0.000 0.000) 0.444 4.280 ( -1.087 0.000 0.000) 1.087 4.280 ( 1.087 0.000 0.000) 1.087 4.358 ( -0.608 0.000 0.000) 0.608 4.358 ( 0.608 0.000 0.000) 0.608 4.496 ( -0.627 0.000 0.000) 0.627 4.496 ( 0.627 0.000 0.000) 0.627 4.584 ( -1.070 0.000 0.000) 1.070 4.584 ( 1.070 0.000 0.000) 1.070 4.587 ( -2.016 0.000 0.000) 2.016 4.587 ( 2.016 0.000 0.000) 2.016 4.677 ( -2.471 0.000 0.000) 2.471 4.677 ( 2.471 0.000 0.000) 2.471 4.755 ( -0.475 0.000 0.000) 0.475 4.755 ( 0.475 0.000 0.000) 0.475 4.761 ( -0.990 0.000 0.000) 0.990 4.761 ( 0.990 0.000 0.000) 0.990 4.806 ( -1.370 0.000 0.000) 1.370 4.806 ( 1.370 0.000 0.000) 1.370 4.871 ( -0.242 0.000 0.000) 0.242 4.871 ( 0.242 0.000 0.000) 0.242 5.195 ( -3.209 0.000 0.000) 3.209 5.195 ( 3.209 0.000 0.000) 3.209 5.289 ( -0.960 0.000 0.000) 0.960 5.289 ( 0.960 0.000 0.000) 0.960 5.558 ( -0.437 0.000 0.000) 0.437 5.558 ( 0.437 0.000 0.000) 0.437 5.652 ( -0.321 0.000 0.000) 0.321 5.652 ( 0.321 0.000 0.000) 0.321 13.194 ( -0.991 0.000 0.000) 0.991 13.194 ( 0.991 0.000 0.000) 0.991 13.296 ( -1.544 0.000 0.000) 1.544 13.296 ( 1.544 0.000 0.000) 1.544 13.553 ( -2.274 0.000 0.000) 2.274 13.553 ( 2.274 0.000 0.000) 2.274 13.772 ( -2.807 0.000 0.000) 2.807 13.772 ( 2.807 0.000 0.000) 2.807 15.593 ( -2.292 0.000 0.000) 2.292 15.593 ( 2.292 0.000 0.000) 2.292 15.914 ( -8.541 0.000 0.000) 8.541 15.914 ( 8.541 0.000 0.000) 8.541 15.939 ( -0.180 0.000 0.000) 0.180 15.939 ( 0.180 0.000 0.000) 0.180 15.998 ( -0.095 0.000 0.000) 0.095 15.998 ( 0.095 0.000 0.000) 0.095 16.778 ( -0.240 0.000 0.000) 0.240 16.778 ( 0.240 0.000 0.000) 0.240 16.828 ( -1.466 0.000 0.000) 1.466 16.828 ( 1.466 0.000 0.000) 1.466 31.962 ( -0.302 0.000 0.000) 0.302 31.962 ( 0.302 0.000 0.000) 0.302 31.994 ( -0.243 0.000 0.000) 0.243 31.994 ( 0.243 0.000 0.000) 0.243 ======================= Grid point 5 (4/18) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( 0.000 11.545 0.000) 11.545 0.392 ( 0.000 19.561 0.000) 19.561 0.657 ( 0.000 26.121 0.000) 26.121 0.793 ( 0.000 22.158 0.000) 22.158 0.802 ( 0.000 1.999 0.000) 1.999 0.804 ( 0.000 5.359 0.000) 5.359 0.873 ( 0.000 1.655 0.000) 1.655 0.956 ( 0.000 8.406 0.000) 8.406 1.020 ( 0.000 -1.714 0.000) 1.714 1.080 ( 0.000 -10.018 0.000) 10.018 1.158 ( 0.000 -1.256 0.000) 1.256 1.233 ( 0.000 -2.239 0.000) 2.239 1.296 ( 0.000 -0.704 0.000) 0.704 1.328 ( 0.000 1.011 0.000) 1.011 1.363 ( 0.000 -0.228 0.000) 0.228 1.465 ( 0.000 7.404 0.000) 7.404 1.483 ( 0.000 2.582 0.000) 2.582 1.510 ( 0.000 2.351 0.000) 2.351 1.522 ( 0.000 -1.015 0.000) 1.015 1.530 ( 0.000 -1.368 0.000) 1.368 1.537 ( 0.000 -3.067 0.000) 3.067 1.604 ( 0.000 -3.265 0.000) 3.265 1.613 ( 0.000 3.195 0.000) 3.195 1.640 ( 0.000 1.587 0.000) 1.587 1.702 ( 0.000 0.859 0.000) 0.859 1.725 ( 0.000 -1.600 0.000) 1.600 1.747 ( 0.000 -3.266 0.000) 3.266 1.753 ( 0.000 0.090 0.000) 0.090 1.770 ( 0.000 -4.547 0.000) 4.547 1.808 ( 0.000 -1.377 0.000) 1.377 1.810 ( 0.000 -2.034 0.000) 2.034 1.811 ( 0.000 1.689 0.000) 1.689 1.831 ( 0.000 1.050 0.000) 1.050 1.862 ( 0.000 2.296 0.000) 2.296 1.881 ( 0.000 2.117 0.000) 2.117 1.922 ( 0.000 5.917 0.000) 5.917 1.923 ( 0.000 -0.801 0.000) 0.801 1.949 ( 0.000 -2.821 0.000) 2.821 1.989 ( 0.000 -3.750 0.000) 3.750 2.008 ( 0.000 1.690 0.000) 1.690 2.081 ( 0.000 1.299 0.000) 1.299 2.088 ( 0.000 2.883 0.000) 2.883 2.093 ( 0.000 3.174 0.000) 3.174 2.101 ( 0.000 2.572 0.000) 2.572 2.120 ( 0.000 0.783 0.000) 0.783 2.135 ( 0.000 1.310 0.000) 1.310 2.151 ( 0.000 -2.053 0.000) 2.053 2.194 ( 0.000 -1.598 0.000) 1.598 2.248 ( 0.000 2.285 0.000) 2.285 2.252 ( 0.000 3.877 0.000) 3.877 2.307 ( 0.000 0.339 0.000) 0.339 2.326 ( 0.000 1.324 0.000) 1.324 2.351 ( 0.000 -3.038 0.000) 3.038 2.352 ( 0.000 -3.004 0.000) 3.004 2.438 ( 0.000 4.031 0.000) 4.031 2.440 ( 0.000 -0.115 0.000) 0.115 2.487 ( 0.000 5.107 0.000) 5.107 2.498 ( 0.000 -2.121 0.000) 2.121 2.530 ( 0.000 -4.360 0.000) 4.360 2.547 ( 0.000 3.483 0.000) 3.483 2.581 ( 0.000 -2.551 0.000) 2.551 2.593 ( 0.000 -1.312 0.000) 1.312 2.598 ( 0.000 -0.395 0.000) 0.395 2.642 ( 0.000 1.692 0.000) 1.692 2.643 ( 0.000 0.986 0.000) 0.986 2.653 ( 0.000 0.197 0.000) 0.197 2.665 ( 0.000 0.984 0.000) 0.984 2.701 ( 0.000 1.971 0.000) 1.971 2.708 ( 0.000 0.577 0.000) 0.577 2.726 ( 0.000 3.604 0.000) 3.604 2.732 ( 0.000 3.688 0.000) 3.688 2.835 ( 0.000 -0.073 0.000) 0.073 2.904 ( 0.000 2.263 0.000) 2.263 2.948 ( 0.000 -2.939 0.000) 2.939 2.955 ( 0.000 -3.060 0.000) 3.060 2.965 ( 0.000 -1.502 0.000) 1.502 2.986 ( 0.000 -2.112 0.000) 2.112 3.015 ( 0.000 1.618 0.000) 1.618 3.035 ( 0.000 1.692 0.000) 1.692 3.050 ( 0.000 -2.962 0.000) 2.962 3.086 ( 0.000 1.259 0.000) 1.259 3.095 ( 0.000 2.440 0.000) 2.440 3.106 ( 0.000 2.481 0.000) 2.481 3.109 ( 0.000 -3.590 0.000) 3.590 3.139 ( 0.000 0.876 0.000) 0.876 3.141 ( 0.000 2.751 0.000) 2.751 3.188 ( 0.000 0.116 0.000) 0.116 3.197 ( 0.000 3.499 0.000) 3.499 3.242 ( 0.000 -0.222 0.000) 0.222 3.249 ( 0.000 2.672 0.000) 2.672 3.282 ( 0.000 1.317 0.000) 1.317 3.300 ( 0.000 0.224 0.000) 0.224 3.313 ( 0.000 2.573 0.000) 2.573 3.335 ( 0.000 -2.398 0.000) 2.398 3.343 ( 0.000 -0.518 0.000) 0.518 3.356 ( 0.000 -3.500 0.000) 3.500 3.358 ( 0.000 1.573 0.000) 1.573 3.383 ( 0.000 -2.622 0.000) 2.622 3.395 ( 0.000 0.319 0.000) 0.319 3.402 ( 0.000 -0.544 0.000) 0.544 3.403 ( 0.000 -0.043 0.000) 0.043 3.428 ( 0.000 -1.000 0.000) 1.000 3.464 ( 0.000 -0.382 0.000) 0.382 3.494 ( 0.000 -4.200 0.000) 4.200 3.495 ( 0.000 -1.294 0.000) 1.294 3.530 ( 0.000 0.734 0.000) 0.734 3.532 ( 0.000 -0.828 0.000) 0.828 3.563 ( 0.000 1.268 0.000) 1.268 3.588 ( 0.000 -0.429 0.000) 0.429 3.595 ( 0.000 -1.331 0.000) 1.331 3.597 ( 0.000 1.347 0.000) 1.347 3.686 ( 0.000 -3.931 0.000) 3.931 3.688 ( 0.000 0.345 0.000) 0.345 3.695 ( 0.000 0.608 0.000) 0.608 3.706 ( 0.000 -0.139 0.000) 0.139 3.733 ( 0.000 -1.027 0.000) 1.027 3.737 ( 0.000 -1.755 0.000) 1.755 3.739 ( 0.000 0.525 0.000) 0.525 3.741 ( 0.000 -1.302 0.000) 1.302 3.808 ( 0.000 -2.169 0.000) 2.169 3.814 ( 0.000 4.873 0.000) 4.873 3.817 ( 0.000 -2.539 0.000) 2.539 3.841 ( 0.000 7.006 0.000) 7.006 3.855 ( 0.000 -3.183 0.000) 3.183 3.910 ( 0.000 0.669 0.000) 0.669 3.933 ( 0.000 2.893 0.000) 2.893 3.980 ( 0.000 2.444 0.000) 2.444 3.981 ( 0.000 -3.118 0.000) 3.118 4.001 ( 0.000 -0.002 0.000) 0.002 4.027 ( 0.000 4.598 0.000) 4.598 4.029 ( 0.000 1.493 0.000) 1.493 4.033 ( 0.000 4.475 0.000) 4.475 4.035 ( 0.000 -0.879 0.000) 0.879 4.077 ( 0.000 -2.844 0.000) 2.844 4.097 ( 0.000 -4.938 0.000) 4.938 4.154 ( 0.000 -1.067 0.000) 1.067 4.164 ( 0.000 -1.504 0.000) 1.504 4.237 ( 0.000 0.013 0.000) 0.013 4.253 ( 0.000 -2.335 0.000) 2.335 4.258 ( 0.000 -3.225 0.000) 3.225 4.267 ( 0.000 -2.545 0.000) 2.545 4.320 ( 0.000 -2.938 0.000) 2.938 4.323 ( 0.000 -0.974 0.000) 0.974 4.349 ( 0.000 -1.517 0.000) 1.517 4.456 ( 0.000 1.081 0.000) 1.081 4.478 ( 0.000 -0.783 0.000) 0.783 4.497 ( 0.000 -2.179 0.000) 2.179 4.572 ( 0.000 3.228 0.000) 3.228 4.594 ( 0.000 -4.615 0.000) 4.615 4.596 ( 0.000 1.079 0.000) 1.079 4.620 ( 0.000 2.054 0.000) 2.054 4.697 ( 0.000 0.901 0.000) 0.901 4.710 ( 0.000 -1.566 0.000) 1.566 4.738 ( 0.000 -3.542 0.000) 3.542 4.784 ( 0.000 1.581 0.000) 1.581 4.798 ( 0.000 -5.118 0.000) 5.118 4.799 ( 0.000 0.047 0.000) 0.047 4.810 ( 0.000 -1.499 0.000) 1.499 4.891 ( 0.000 1.401 0.000) 1.401 5.007 ( 0.000 -3.708 0.000) 3.708 5.279 ( 0.000 1.133 0.000) 1.133 5.312 ( 0.000 0.030 0.000) 0.030 5.318 ( 0.000 -0.434 0.000) 0.434 5.323 ( 0.000 1.600 0.000) 1.600 5.614 ( 0.000 1.913 0.000) 1.913 5.616 ( 0.000 2.348 0.000) 2.348 5.633 ( 0.000 2.339 0.000) 2.339 5.655 ( 0.000 1.054 0.000) 1.054 13.231 ( 0.000 10.195 0.000) 10.195 13.414 ( 0.000 2.547 0.000) 2.547 13.429 ( 0.000 0.304 0.000) 0.304 13.478 ( 0.000 2.120 0.000) 2.120 13.523 ( 0.000 5.138 0.000) 5.138 13.573 ( 0.000 -2.927 0.000) 2.927 13.638 ( 0.000 -3.461 0.000) 3.461 13.834 ( 0.000 -1.788 0.000) 1.788 15.525 ( 0.000 1.285 0.000) 1.285 15.674 ( 0.000 2.776 0.000) 2.776 15.680 ( 0.000 -2.260 0.000) 2.260 15.933 ( 0.000 -2.268 0.000) 2.268 15.971 ( 0.000 0.157 0.000) 0.157 15.975 ( 0.000 0.075 0.000) 0.075 15.976 ( 0.000 -0.087 0.000) 0.087 16.010 ( 0.000 -2.061 0.000) 2.061 16.780 ( 0.000 0.455 0.000) 0.455 16.791 ( 0.000 -0.251 0.000) 0.251 16.797 ( 0.000 -0.345 0.000) 0.345 16.893 ( 0.000 -2.687 0.000) 2.687 31.960 ( 0.000 -0.033 0.000) 0.033 31.975 ( 0.000 -0.400 0.000) 0.400 31.982 ( 0.000 -0.132 0.000) 0.132 31.984 ( 0.000 -0.170 0.000) 0.170 ======================= Grid point 6 (5/18) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 11.511 6.274 0.000) 13.110 0.391 ( 9.807 8.286 0.000) 12.839 0.714 ( 1.881 7.173 0.000) 7.415 0.778 ( 0.756 3.047 0.000) 3.140 0.898 ( 2.075 0.933 0.000) 2.276 0.917 ( 4.330 1.740 0.000) 4.666 0.946 ( 4.075 9.829 0.000) 10.640 0.978 ( 4.139 7.441 0.000) 8.515 1.076 ( 0.302 -5.428 0.000) 5.437 1.116 ( -5.455 5.248 0.000) 7.569 1.165 ( -1.501 1.781 0.000) 2.329 1.169 ( 11.264 12.260 0.000) 16.649 1.258 ( -6.273 3.213 0.000) 7.047 1.270 ( -8.944 4.470 0.000) 9.999 1.282 ( -2.496 -6.307 0.000) 6.782 1.326 ( -7.776 1.871 0.000) 7.998 1.359 ( -6.958 -2.338 0.000) 7.341 1.417 ( -5.246 0.198 0.000) 5.249 1.431 ( -2.458 -4.841 0.000) 5.429 1.502 ( -4.726 -1.879 0.000) 5.086 1.516 ( -1.807 -4.075 0.000) 4.458 1.565 ( -5.145 0.262 0.000) 5.151 1.582 ( 0.094 -5.665 0.000) 5.666 1.600 ( 0.598 1.317 0.000) 1.446 1.621 ( -3.924 -1.959 0.000) 4.386 1.656 ( -1.095 -1.546 0.000) 1.894 1.713 ( 0.162 0.390 0.000) 0.423 1.720 ( -4.923 2.490 0.000) 5.516 1.745 ( -0.808 4.931 0.000) 4.996 1.759 ( -3.389 2.133 0.000) 4.004 1.781 ( -1.262 5.995 0.000) 6.126 1.821 ( -2.245 -0.072 0.000) 2.246 1.880 ( 2.820 -0.125 0.000) 2.823 1.907 ( 0.430 0.694 0.000) 0.817 1.930 ( 1.887 5.322 0.000) 5.647 1.943 ( -0.734 -0.977 0.000) 1.222 1.980 ( -1.241 -1.021 0.000) 1.607 1.998 ( -4.683 -1.025 0.000) 4.794 2.022 ( 3.595 -0.327 0.000) 3.609 2.042 ( -1.142 1.014 0.000) 1.527 2.062 ( -1.732 2.209 0.000) 2.807 2.089 ( 0.921 1.247 0.000) 1.550 2.105 ( 2.685 -0.666 0.000) 2.767 2.105 ( 0.050 5.935 0.000) 5.935 2.125 ( -0.620 0.626 0.000) 0.881 2.131 ( 3.605 -1.596 0.000) 3.943 2.149 ( 1.752 -0.454 0.000) 1.810 2.162 ( 0.353 -0.343 0.000) 0.492 2.234 ( 0.803 2.418 0.000) 2.548 2.246 ( 3.583 2.060 0.000) 4.132 2.286 ( -5.690 -1.352 0.000) 5.848 2.320 ( 0.845 2.951 0.000) 3.070 2.333 ( -2.088 4.078 0.000) 4.581 2.370 ( 0.550 -1.322 0.000) 1.432 2.431 ( 0.387 2.373 0.000) 2.405 2.434 ( -1.451 5.581 0.000) 5.767 2.498 ( 2.428 -1.868 0.000) 3.063 2.522 ( 3.215 -0.071 0.000) 3.216 2.546 ( 0.339 2.548 0.000) 2.570 2.569 ( 0.633 2.917 0.000) 2.985 2.595 ( -0.105 -0.962 0.000) 0.968 2.597 ( 1.305 0.087 0.000) 1.308 2.631 ( 3.938 -1.223 0.000) 4.124 2.637 ( 0.789 0.277 0.000) 0.836 2.649 ( -1.446 1.023 0.000) 1.771 2.659 ( -0.325 1.505 0.000) 1.539 2.685 ( -0.630 1.959 0.000) 2.058 2.695 ( -1.136 3.393 0.000) 3.578 2.707 ( 4.233 -1.504 0.000) 4.493 2.729 ( 2.295 -1.185 0.000) 2.583 2.808 ( 5.006 -0.706 0.000) 5.055 2.852 ( 0.460 -0.095 0.000) 0.470 2.900 ( -1.562 -2.001 0.000) 2.538 2.911 ( -0.575 -1.279 0.000) 1.402 2.918 ( 1.007 0.677 0.000) 1.214 2.955 ( -0.254 -1.043 0.000) 1.073 2.996 ( -1.154 -2.857 0.000) 3.082 2.999 ( -0.396 -1.300 0.000) 1.359 3.037 ( -0.077 -0.214 0.000) 0.227 3.040 ( 0.809 0.263 0.000) 0.851 3.065 ( -0.881 2.048 0.000) 2.230 3.076 ( -1.784 -1.011 0.000) 2.050 3.097 ( 0.679 0.309 0.000) 0.746 3.122 ( -1.961 3.361 0.000) 3.891 3.123 ( 0.173 3.520 0.000) 3.524 3.175 ( -0.636 0.239 0.000) 0.679 3.191 ( 0.326 -0.008 0.000) 0.326 3.204 ( 0.203 -2.053 0.000) 2.063 3.250 ( -4.109 0.098 0.000) 4.110 3.257 ( -3.183 -0.805 0.000) 3.283 3.270 ( -0.738 0.680 0.000) 1.004 3.289 ( 2.191 -0.613 0.000) 2.275 3.296 ( -1.043 0.120 0.000) 1.050 3.331 ( 0.655 2.097 0.000) 2.197 3.337 ( -0.455 -0.072 0.000) 0.460 3.367 ( -1.128 -0.666 0.000) 1.310 3.369 ( -0.328 -0.478 0.000) 0.579 3.389 ( -1.220 -1.345 0.000) 1.816 3.402 ( 3.558 -0.873 0.000) 3.663 3.431 ( 2.551 -0.443 0.000) 2.589 3.443 ( 2.750 0.215 0.000) 2.758 3.464 ( 3.245 -1.317 0.000) 3.502 3.471 ( -0.057 -0.755 0.000) 0.757 3.485 ( 0.387 -1.330 0.000) 1.385 3.496 ( -0.775 -0.865 0.000) 1.161 3.526 ( 1.711 -2.384 0.000) 2.935 3.542 ( 0.836 -0.620 0.000) 1.041 3.575 ( 2.310 0.969 0.000) 2.505 3.583 ( -0.485 -0.851 0.000) 0.980 3.604 ( -1.214 1.867 0.000) 2.227 3.629 ( 0.359 -2.685 0.000) 2.709 3.634 ( -1.758 -0.611 0.000) 1.861 3.673 ( 1.931 -2.010 0.000) 2.787 3.698 ( 1.389 -1.481 0.000) 2.031 3.709 ( -0.261 -0.607 0.000) 0.661 3.728 ( -2.763 -0.896 0.000) 2.905 3.751 ( 1.308 0.643 0.000) 1.457 3.759 ( 0.131 2.190 0.000) 2.193 3.763 ( -2.074 5.067 0.000) 5.475 3.781 ( 0.637 2.255 0.000) 2.343 3.798 ( -0.752 -2.139 0.000) 2.267 3.814 ( -0.324 -2.582 0.000) 2.602 3.844 ( -0.178 -0.862 0.000) 0.880 3.864 ( 3.097 -2.654 0.000) 4.078 3.932 ( 0.634 3.399 0.000) 3.457 3.956 ( -0.554 2.117 0.000) 2.189 3.967 ( -1.964 -0.278 0.000) 1.984 3.972 ( 2.371 -2.510 0.000) 3.453 3.980 ( -1.235 -0.671 0.000) 1.405 3.999 ( 0.054 -0.844 0.000) 0.846 4.034 ( 1.414 -0.160 0.000) 1.423 4.080 ( 2.877 4.316 0.000) 5.187 4.082 ( 2.372 4.954 0.000) 5.493 4.126 ( 2.275 -0.643 0.000) 2.364 4.131 ( 0.867 -2.210 0.000) 2.374 4.169 ( -1.039 -2.682 0.000) 2.876 4.188 ( 0.608 -1.684 0.000) 1.791 4.209 ( -1.208 -3.565 0.000) 3.764 4.211 ( -0.730 -1.572 0.000) 1.733 4.245 ( 1.537 -2.019 0.000) 2.537 4.278 ( -2.999 -1.417 0.000) 3.317 4.305 ( -2.727 -1.771 0.000) 3.252 4.343 ( 0.856 -2.899 0.000) 3.023 4.357 ( 0.822 -5.361 0.000) 5.424 4.447 ( 0.962 4.152 0.000) 4.262 4.476 ( 0.333 -0.829 0.000) 0.893 4.519 ( -1.394 -1.844 0.000) 2.312 4.536 ( 1.359 -3.059 0.000) 3.347 4.581 ( 1.195 3.260 0.000) 3.472 4.613 ( 0.262 0.390 0.000) 0.470 4.674 ( 1.667 -0.372 0.000) 1.708 4.682 ( -0.434 -2.812 0.000) 2.845 4.727 ( 0.917 -0.678 0.000) 1.140 4.727 ( -0.573 -3.065 0.000) 3.118 4.784 ( 0.158 2.296 0.000) 2.302 4.803 ( 0.097 0.086 0.000) 0.130 4.816 ( 0.970 -3.845 0.000) 3.965 4.817 ( 0.304 -1.539 0.000) 1.568 4.881 ( -0.768 2.411 0.000) 2.531 4.928 ( -5.619 3.397 0.000) 6.566 5.214 ( -1.453 6.349 0.000) 6.513 5.279 ( -2.204 1.011 0.000) 2.425 5.284 ( -0.519 0.313 0.000) 0.606 5.310 ( -0.956 -0.501 0.000) 1.079 5.588 ( -0.993 2.460 0.000) 2.653 5.601 ( -1.038 2.340 0.000) 2.560 5.647 ( 0.654 0.983 0.000) 1.180 5.657 ( 0.068 0.566 0.000) 0.570 13.236 ( 0.969 7.313 0.000) 7.377 13.284 ( -4.904 7.904 0.000) 9.302 13.379 ( -3.255 2.883 0.000) 4.349 13.411 ( -4.592 2.410 0.000) 5.185 13.509 ( 2.713 1.613 0.000) 3.156 13.594 ( -0.235 1.091 0.000) 1.116 13.682 ( 3.274 -2.037 0.000) 3.856 13.811 ( -1.708 -0.980 0.000) 1.969 15.555 ( 2.378 1.494 0.000) 2.808 15.659 ( -1.329 2.588 0.000) 2.909 15.730 ( 4.408 -2.636 0.000) 5.136 15.929 ( -0.750 -2.148 0.000) 2.275 15.956 ( -0.591 0.508 0.000) 0.779 15.984 ( 0.528 -0.332 0.000) 0.624 15.988 ( 0.501 -0.269 0.000) 0.569 16.019 ( -2.747 -4.691 0.000) 5.436 16.778 ( -0.105 0.313 0.000) 0.330 16.785 ( -0.385 -0.121 0.000) 0.403 16.802 ( 0.428 -0.493 0.000) 0.653 16.859 ( -2.304 -1.815 0.000) 2.933 31.959 ( 0.046 0.037 0.000) 0.059 31.972 ( -0.460 0.037 0.000) 0.461 31.980 ( 0.409 -0.452 0.000) 0.609 31.990 ( 0.158 -0.373 0.000) 0.405 ======================= Grid point 7 (6/18) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -11.845 2.425 0.000) 12.090 0.647 ( 11.845 2.425 0.000) 12.090 0.723 ( -13.195 -2.670 0.000) 13.463 0.723 ( 13.195 -2.670 0.000) 13.463 0.945 ( -5.962 4.389 0.000) 7.404 0.945 ( 5.962 4.389 0.000) 7.404 0.953 ( -1.367 2.040 0.000) 2.456 0.953 ( 1.367 2.040 0.000) 2.456 1.040 ( -6.132 -3.504 0.000) 7.062 1.040 ( 6.132 -3.504 0.000) 7.062 1.053 ( -2.374 0.604 0.000) 2.450 1.053 ( 2.374 0.604 0.000) 2.450 1.280 ( -2.794 -2.613 0.000) 3.825 1.280 ( 2.794 -2.613 0.000) 3.825 1.314 ( -0.571 -2.290 0.000) 2.361 1.314 ( 0.571 -2.290 0.000) 2.361 1.377 ( -0.355 9.671 0.000) 9.678 1.377 ( 0.355 9.671 0.000) 9.678 1.421 ( -3.556 3.483 0.000) 4.978 1.421 ( 3.556 3.483 0.000) 4.978 1.525 ( -1.868 6.954 0.000) 7.201 1.525 ( 1.868 6.954 0.000) 7.201 1.536 ( -2.144 0.009 0.000) 2.144 1.536 ( 2.144 0.009 0.000) 2.144 1.608 ( -0.364 -2.733 0.000) 2.757 1.608 ( 0.364 -2.733 0.000) 2.757 1.638 ( -0.526 -1.854 0.000) 1.927 1.638 ( 0.526 -1.854 0.000) 1.927 1.755 ( -0.765 5.243 0.000) 5.298 1.755 ( 0.765 5.243 0.000) 5.298 1.766 ( -2.719 -1.793 0.000) 3.257 1.766 ( 2.719 -1.793 0.000) 3.257 1.893 ( -0.384 0.299 0.000) 0.486 1.893 ( 0.384 0.299 0.000) 0.486 1.929 ( -1.021 0.021 0.000) 1.021 1.929 ( 1.021 0.021 0.000) 1.021 1.941 ( -0.421 4.328 0.000) 4.349 1.941 ( 0.421 4.328 0.000) 4.349 2.042 ( -0.698 1.047 0.000) 1.258 2.042 ( 0.698 1.047 0.000) 1.258 2.074 ( -0.579 1.466 0.000) 1.576 2.074 ( 0.579 1.466 0.000) 1.576 2.092 ( -0.698 2.516 0.000) 2.611 2.092 ( 0.698 2.516 0.000) 2.611 2.159 ( -0.913 -2.160 0.000) 2.345 2.159 ( 0.913 -2.160 0.000) 2.345 2.179 ( -0.337 -2.289 0.000) 2.313 2.179 ( 0.337 -2.289 0.000) 2.313 2.229 ( -1.128 2.642 0.000) 2.872 2.229 ( 1.128 2.642 0.000) 2.872 2.313 ( -0.235 2.605 0.000) 2.615 2.313 ( 0.235 2.605 0.000) 2.615 2.383 ( -1.652 1.871 0.000) 2.496 2.383 ( 1.652 1.871 0.000) 2.496 2.413 ( -0.077 5.989 0.000) 5.989 2.413 ( 0.077 5.989 0.000) 5.989 2.563 ( -1.089 -0.485 0.000) 1.192 2.563 ( 1.089 -0.485 0.000) 1.192 2.579 ( -1.937 1.326 0.000) 2.347 2.579 ( 1.937 1.326 0.000) 2.347 2.588 ( -0.980 0.772 0.000) 1.248 2.588 ( 0.980 0.772 0.000) 1.248 2.621 ( -3.003 2.000 0.000) 3.608 2.621 ( 3.003 2.000 0.000) 3.608 2.657 ( -0.529 0.820 0.000) 0.976 2.657 ( 0.529 0.820 0.000) 0.976 2.688 ( -0.479 1.261 0.000) 1.349 2.688 ( 0.479 1.261 0.000) 1.349 2.792 ( -0.249 -2.542 0.000) 2.555 2.792 ( 0.249 -2.542 0.000) 2.555 2.853 ( -0.164 0.255 0.000) 0.303 2.853 ( 0.164 0.255 0.000) 0.303 2.925 ( -2.792 -3.276 0.000) 4.305 2.925 ( 2.792 -3.276 0.000) 4.305 2.935 ( -1.453 -3.831 0.000) 4.097 2.935 ( 1.453 -3.831 0.000) 4.097 2.974 ( -2.165 -2.921 0.000) 3.636 2.974 ( 2.165 -2.921 0.000) 3.636 3.046 ( -0.986 -0.840 0.000) 1.295 3.046 ( 0.986 -0.840 0.000) 1.295 3.074 ( -2.276 2.026 0.000) 3.047 3.074 ( 2.276 2.026 0.000) 3.047 3.101 ( -3.458 0.458 0.000) 3.488 3.101 ( 3.458 0.458 0.000) 3.488 3.129 ( -1.881 4.081 0.000) 4.493 3.129 ( 1.881 4.081 0.000) 4.493 3.145 ( -0.676 0.896 0.000) 1.123 3.145 ( 0.676 0.896 0.000) 1.123 3.241 ( -1.330 -0.468 0.000) 1.410 3.241 ( 1.330 -0.468 0.000) 1.410 3.255 ( -1.984 -1.628 0.000) 2.566 3.255 ( 1.984 -1.628 0.000) 2.566 3.326 ( -0.784 -2.411 0.000) 2.535 3.326 ( 0.784 -2.411 0.000) 2.535 3.336 ( -0.881 1.780 0.000) 1.986 3.336 ( 0.881 1.780 0.000) 1.986 3.378 ( -0.492 0.711 0.000) 0.865 3.378 ( 0.492 0.711 0.000) 0.865 3.461 ( -0.321 -2.067 0.000) 2.091 3.461 ( 0.321 -2.067 0.000) 2.091 3.475 ( -1.549 0.329 0.000) 1.583 3.475 ( 1.549 0.329 0.000) 1.583 3.486 ( -1.819 -0.016 0.000) 1.819 3.486 ( 1.819 -0.016 0.000) 1.819 3.532 ( -2.748 1.006 0.000) 2.927 3.532 ( 2.748 1.006 0.000) 2.927 3.558 ( -0.016 -1.203 0.000) 1.203 3.558 ( 0.016 -1.203 0.000) 1.203 3.589 ( -1.857 -1.541 0.000) 2.413 3.589 ( 1.857 -1.541 0.000) 2.413 3.662 ( -3.373 -1.644 0.000) 3.752 3.662 ( 3.373 -1.644 0.000) 3.752 3.675 ( -2.826 -1.030 0.000) 3.008 3.675 ( 2.826 -1.030 0.000) 3.008 3.710 ( -0.962 1.283 0.000) 1.604 3.710 ( 0.962 1.283 0.000) 1.604 3.739 ( -0.512 -0.321 0.000) 0.604 3.739 ( 0.512 -0.321 0.000) 0.604 3.770 ( -0.082 1.330 0.000) 1.332 3.770 ( 0.082 1.330 0.000) 1.332 3.804 ( -1.702 -1.337 0.000) 2.164 3.804 ( 1.702 -1.337 0.000) 2.164 3.905 ( -2.652 -2.356 0.000) 3.547 3.905 ( 2.652 -2.356 0.000) 3.547 3.927 ( -0.515 1.326 0.000) 1.423 3.927 ( 0.515 1.326 0.000) 1.423 3.936 ( -0.741 2.595 0.000) 2.699 3.936 ( 0.741 2.595 0.000) 2.699 4.034 ( -1.662 -2.628 0.000) 3.110 4.034 ( 1.662 -2.628 0.000) 3.110 4.080 ( -4.315 -2.109 0.000) 4.803 4.080 ( 4.315 -2.109 0.000) 4.803 4.119 ( -1.278 4.246 0.000) 4.434 4.119 ( 1.278 4.246 0.000) 4.434 4.157 ( -1.246 -2.011 0.000) 2.366 4.157 ( 1.246 -2.011 0.000) 2.366 4.178 ( -4.258 -1.837 0.000) 4.637 4.178 ( 4.258 -1.837 0.000) 4.637 4.212 ( -0.019 -0.847 0.000) 0.847 4.212 ( 0.019 -0.847 0.000) 0.847 4.277 ( -0.027 -2.066 0.000) 2.066 4.277 ( 0.027 -2.066 0.000) 2.066 4.350 ( -0.351 -2.476 0.000) 2.501 4.350 ( 0.351 -2.476 0.000) 2.501 4.485 ( -0.046 0.135 0.000) 0.142 4.485 ( 0.046 0.135 0.000) 0.142 4.523 ( -1.716 -2.029 0.000) 2.657 4.523 ( 1.716 -2.029 0.000) 2.657 4.617 ( -0.851 1.405 0.000) 1.643 4.617 ( 0.851 1.405 0.000) 1.643 4.685 ( -0.245 -2.302 0.000) 2.315 4.685 ( 0.245 -2.302 0.000) 2.315 4.728 ( -0.813 -1.967 0.000) 2.128 4.728 ( 0.813 -1.967 0.000) 2.128 4.792 ( -0.816 3.264 0.000) 3.364 4.792 ( 0.816 3.264 0.000) 3.364 4.823 ( -0.253 -3.686 0.000) 3.695 4.823 ( 0.253 -3.686 0.000) 3.695 4.866 ( -0.117 4.448 0.000) 4.450 4.866 ( 0.117 4.448 0.000) 4.450 5.232 ( -1.841 2.714 0.000) 3.280 5.232 ( 1.841 2.714 0.000) 3.280 5.286 ( -0.821 -0.236 0.000) 0.855 5.286 ( 0.821 -0.236 0.000) 0.855 5.582 ( -0.444 2.274 0.000) 2.317 5.582 ( 0.444 2.274 0.000) 2.317 5.656 ( -0.183 0.340 0.000) 0.386 5.656 ( 0.183 0.340 0.000) 0.386 13.265 ( -0.169 5.265 0.000) 5.267 13.265 ( 0.169 5.265 0.000) 5.267 13.326 ( -1.169 2.081 0.000) 2.387 13.326 ( 1.169 2.081 0.000) 2.387 13.567 ( -2.113 2.016 0.000) 2.921 13.567 ( 2.113 2.016 0.000) 2.921 13.758 ( -3.086 -1.119 0.000) 3.283 13.758 ( 3.086 -1.119 0.000) 3.283 15.614 ( -2.591 2.050 0.000) 3.304 15.614 ( 2.591 2.050 0.000) 3.304 15.859 ( -6.152 -4.308 0.000) 7.510 15.859 ( 6.152 -4.308 0.000) 7.510 15.953 ( -0.738 0.709 0.000) 1.023 15.953 ( 0.738 0.709 0.000) 1.023 15.993 ( -0.087 -0.423 0.000) 0.432 15.993 ( 0.087 -0.423 0.000) 0.432 16.778 ( -0.140 0.083 0.000) 0.162 16.778 ( 0.140 0.083 0.000) 0.162 16.818 ( -1.163 -0.859 0.000) 1.446 16.818 ( 1.163 -0.859 0.000) 1.446 31.963 ( -0.305 0.099 0.000) 0.321 31.963 ( 0.305 0.099 0.000) 0.321 31.989 ( -0.257 -0.480 0.000) 0.545 31.989 ( 0.257 -0.480 0.000) 0.545 ======================= Grid point 10 (7/18) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 13.461 0.000) 13.461 0.736 ( 0.000 -12.098 0.000) 12.098 0.777 ( 0.000 16.842 0.000) 16.842 0.844 ( 0.000 5.250 0.000) 5.250 0.853 ( 0.000 2.726 0.000) 2.726 0.910 ( 0.000 -3.263 0.000) 3.263 1.017 ( 0.000 -1.967 0.000) 1.967 1.080 ( 0.000 -0.275 0.000) 0.275 1.117 ( 0.000 -8.058 0.000) 8.058 1.133 ( 0.000 7.083 0.000) 7.083 1.168 ( 0.000 11.274 0.000) 11.274 1.273 ( 0.000 16.155 0.000) 16.155 1.301 ( 0.000 0.732 0.000) 0.732 1.301 ( 0.000 -3.062 0.000) 3.062 1.349 ( 0.000 0.036 0.000) 0.036 1.428 ( 0.000 -4.729 0.000) 4.729 1.465 ( 0.000 0.594 0.000) 0.594 1.483 ( 0.000 -5.632 0.000) 5.632 1.489 ( 0.000 -1.335 0.000) 1.335 1.553 ( 0.000 1.452 0.000) 1.452 1.557 ( 0.000 -4.543 0.000) 4.543 1.627 ( 0.000 2.168 0.000) 2.168 1.639 ( 0.000 1.438 0.000) 1.438 1.643 ( 0.000 -5.067 0.000) 5.067 1.673 ( 0.000 2.958 0.000) 2.958 1.679 ( 0.000 1.860 0.000) 1.860 1.709 ( 0.000 -0.810 0.000) 0.810 1.734 ( 0.000 1.773 0.000) 1.773 1.761 ( 0.000 0.337 0.000) 0.337 1.771 ( 0.000 -3.718 0.000) 3.718 1.824 ( 0.000 0.214 0.000) 0.214 1.843 ( 0.000 -1.162 0.000) 1.162 1.866 ( 0.000 3.804 0.000) 3.804 1.868 ( 0.000 0.319 0.000) 0.319 1.906 ( 0.000 -3.778 0.000) 3.778 1.908 ( 0.000 -0.641 0.000) 0.641 1.960 ( 0.000 3.675 0.000) 3.675 1.991 ( 0.000 6.864 0.000) 6.864 2.040 ( 0.000 -1.140 0.000) 1.140 2.057 ( 0.000 2.827 0.000) 2.827 2.112 ( 0.000 4.300 0.000) 4.300 2.113 ( 0.000 -3.161 0.000) 3.161 2.140 ( 0.000 -2.509 0.000) 2.509 2.149 ( 0.000 3.617 0.000) 3.617 2.161 ( 0.000 1.410 0.000) 1.410 2.162 ( 0.000 2.680 0.000) 2.680 2.163 ( 0.000 4.059 0.000) 4.059 2.181 ( 0.000 4.600 0.000) 4.600 2.242 ( 0.000 -3.330 0.000) 3.330 2.253 ( 0.000 -2.329 0.000) 2.329 2.266 ( 0.000 -4.388 0.000) 4.388 2.279 ( 0.000 -3.933 0.000) 3.933 2.338 ( 0.000 1.159 0.000) 1.159 2.352 ( 0.000 2.795 0.000) 2.795 2.389 ( 0.000 -3.019 0.000) 3.019 2.420 ( 0.000 -3.867 0.000) 3.867 2.473 ( 0.000 -1.079 0.000) 1.079 2.480 ( 0.000 -1.456 0.000) 1.456 2.568 ( 0.000 2.624 0.000) 2.624 2.575 ( 0.000 -0.419 0.000) 0.419 2.580 ( 0.000 -0.854 0.000) 0.854 2.616 ( 0.000 2.494 0.000) 2.494 2.622 ( 0.000 3.253 0.000) 3.253 2.641 ( 0.000 -2.661 0.000) 2.661 2.663 ( 0.000 1.266 0.000) 1.266 2.685 ( 0.000 2.837 0.000) 2.837 2.693 ( 0.000 -0.657 0.000) 0.657 2.722 ( 0.000 0.459 0.000) 0.459 2.772 ( 0.000 4.535 0.000) 4.535 2.782 ( 0.000 2.844 0.000) 2.844 2.799 ( 0.000 1.802 0.000) 1.802 2.826 ( 0.000 -0.357 0.000) 0.357 2.882 ( 0.000 -3.090 0.000) 3.090 2.891 ( 0.000 -2.830 0.000) 2.830 2.918 ( 0.000 0.314 0.000) 0.314 2.942 ( 0.000 -1.775 0.000) 1.775 2.947 ( 0.000 0.477 0.000) 0.477 2.999 ( 0.000 -3.649 0.000) 3.649 3.030 ( 0.000 0.923 0.000) 0.923 3.050 ( 0.000 0.818 0.000) 0.818 3.056 ( 0.000 -1.050 0.000) 1.050 3.065 ( 0.000 -2.110 0.000) 2.110 3.120 ( 0.000 0.416 0.000) 0.416 3.123 ( 0.000 0.295 0.000) 0.295 3.195 ( 0.000 4.572 0.000) 4.572 3.230 ( 0.000 3.358 0.000) 3.358 3.243 ( 0.000 3.102 0.000) 3.102 3.255 ( 0.000 2.295 0.000) 2.295 3.281 ( 0.000 -2.283 0.000) 2.283 3.286 ( 0.000 -1.983 0.000) 1.983 3.288 ( 0.000 -2.032 0.000) 2.032 3.291 ( 0.000 1.373 0.000) 1.373 3.308 ( 0.000 1.632 0.000) 1.632 3.330 ( 0.000 3.209 0.000) 3.209 3.339 ( 0.000 -0.121 0.000) 0.121 3.345 ( 0.000 0.394 0.000) 0.394 3.370 ( 0.000 1.282 0.000) 1.282 3.387 ( 0.000 0.330 0.000) 0.330 3.404 ( 0.000 -0.232 0.000) 0.232 3.409 ( 0.000 1.620 0.000) 1.620 3.416 ( 0.000 -0.318 0.000) 0.318 3.428 ( 0.000 -1.282 0.000) 1.282 3.437 ( 0.000 3.657 0.000) 3.657 3.477 ( 0.000 0.244 0.000) 0.244 3.483 ( 0.000 0.221 0.000) 0.221 3.537 ( 0.000 0.460 0.000) 0.460 3.544 ( 0.000 0.020 0.000) 0.020 3.567 ( 0.000 1.570 0.000) 1.570 3.569 ( 0.000 -0.087 0.000) 0.087 3.577 ( 0.000 -0.520 0.000) 0.520 3.581 ( 0.000 0.083 0.000) 0.083 3.607 ( 0.000 -8.355 0.000) 8.355 3.609 ( 0.000 -1.427 0.000) 1.427 3.694 ( 0.000 1.026 0.000) 1.026 3.716 ( 0.000 1.374 0.000) 1.374 3.731 ( 0.000 0.468 0.000) 0.468 3.737 ( 0.000 -1.889 0.000) 1.889 3.740 ( 0.000 -0.834 0.000) 0.834 3.747 ( 0.000 -2.588 0.000) 2.588 3.755 ( 0.000 1.408 0.000) 1.408 3.759 ( 0.000 -2.507 0.000) 2.507 3.826 ( 0.000 -9.065 0.000) 9.065 3.835 ( 0.000 1.442 0.000) 1.442 3.880 ( 0.000 -2.350 0.000) 2.350 3.880 ( 0.000 -0.736 0.000) 0.736 3.887 ( 0.000 -1.398 0.000) 1.398 3.974 ( 0.000 -0.503 0.000) 0.503 3.986 ( 0.000 -2.346 0.000) 2.346 4.013 ( 0.000 4.146 0.000) 4.146 4.030 ( 0.000 2.342 0.000) 2.342 4.040 ( 0.000 0.836 0.000) 0.836 4.074 ( 0.000 1.916 0.000) 1.916 4.078 ( 0.000 -0.479 0.000) 0.479 4.106 ( 0.000 -0.580 0.000) 0.580 4.148 ( 0.000 1.624 0.000) 1.624 4.150 ( 0.000 2.947 0.000) 2.947 4.156 ( 0.000 2.278 0.000) 2.278 4.200 ( 0.000 -2.545 0.000) 2.545 4.217 ( 0.000 -0.068 0.000) 0.068 4.221 ( 0.000 -0.862 0.000) 0.862 4.253 ( 0.000 1.879 0.000) 1.879 4.278 ( 0.000 -0.852 0.000) 0.852 4.297 ( 0.000 -0.953 0.000) 0.953 4.305 ( 0.000 -2.005 0.000) 2.005 4.459 ( 0.000 -0.893 0.000) 0.893 4.464 ( 0.000 -0.463 0.000) 0.463 4.478 ( 0.000 -0.044 0.000) 0.044 4.504 ( 0.000 -3.449 0.000) 3.449 4.584 ( 0.000 -2.507 0.000) 2.507 4.593 ( 0.000 0.517 0.000) 0.517 4.609 ( 0.000 -5.498 0.000) 5.498 4.650 ( 0.000 -4.365 0.000) 4.365 4.678 ( 0.000 3.080 0.000) 3.080 4.692 ( 0.000 2.089 0.000) 2.089 4.735 ( 0.000 -2.719 0.000) 2.719 4.735 ( 0.000 -1.732 0.000) 1.732 4.864 ( 0.000 2.834 0.000) 2.834 4.876 ( 0.000 4.783 0.000) 4.783 4.902 ( 0.000 -0.645 0.000) 0.645 4.951 ( 0.000 -2.695 0.000) 2.695 5.307 ( 0.000 1.510 0.000) 1.510 5.309 ( 0.000 -0.238 0.000) 0.238 5.309 ( 0.000 -0.295 0.000) 0.295 5.331 ( 0.000 -0.618 0.000) 0.618 5.655 ( 0.000 1.673 0.000) 1.673 5.664 ( 0.000 1.844 0.000) 1.844 5.668 ( 0.000 0.613 0.000) 0.613 5.677 ( 0.000 0.580 0.000) 0.580 13.429 ( 0.000 7.229 0.000) 7.229 13.447 ( 0.000 1.792 0.000) 1.792 13.462 ( 0.000 2.272 0.000) 2.272 13.503 ( 0.000 -3.500 0.000) 3.500 13.522 ( 0.000 0.915 0.000) 0.915 13.556 ( 0.000 -3.898 0.000) 3.898 13.651 ( 0.000 6.720 0.000) 6.720 13.770 ( 0.000 -4.600 0.000) 4.600 15.564 ( 0.000 2.501 0.000) 2.501 15.623 ( 0.000 -3.094 0.000) 3.094 15.751 ( 0.000 4.688 0.000) 4.688 15.854 ( 0.000 -5.028 0.000) 5.028 15.974 ( 0.000 0.146 0.000) 0.146 15.975 ( 0.000 0.084 0.000) 0.084 15.976 ( 0.000 -0.007 0.000) 0.007 15.982 ( 0.000 -0.687 0.000) 0.687 16.787 ( 0.000 -0.061 0.000) 0.061 16.789 ( 0.000 -0.295 0.000) 0.295 16.797 ( 0.000 1.341 0.000) 1.341 16.836 ( 0.000 -2.510 0.000) 2.510 31.960 ( 0.000 0.139 0.000) 0.139 31.966 ( 0.000 -0.399 0.000) 0.399 31.979 ( 0.000 -0.058 0.000) 0.058 31.980 ( 0.000 -0.127 0.000) 0.127 ======================= Grid point 11 (8/18) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 7.608 11.553 0.000) 13.833 0.670 ( -3.921 16.133 0.000) 16.602 0.800 ( 5.044 -10.377 0.000) 11.538 0.830 ( -1.903 4.227 0.000) 4.635 0.861 ( -0.081 5.078 0.000) 5.079 0.916 ( -1.322 -4.705 0.000) 4.888 0.976 ( -4.353 -7.404 0.000) 8.589 1.018 ( -3.471 -7.679 0.000) 8.427 1.041 ( -3.547 8.141 0.000) 8.880 1.065 ( -2.816 0.270 0.000) 2.829 1.146 ( -3.398 -2.691 0.000) 4.335 1.229 ( -9.579 -9.295 0.000) 13.347 1.292 ( -0.213 2.819 0.000) 2.827 1.331 ( -0.192 4.042 0.000) 4.046 1.365 ( -2.382 -3.619 0.000) 4.333 1.370 ( -6.143 3.956 0.000) 7.306 1.391 ( -5.002 3.726 0.000) 6.237 1.448 ( 0.722 6.921 0.000) 6.959 1.469 ( -2.059 -1.373 0.000) 2.474 1.471 ( -2.316 -0.766 0.000) 2.440 1.534 ( -4.646 -1.794 0.000) 4.981 1.536 ( -0.271 4.598 0.000) 4.606 1.563 ( -3.698 -4.324 0.000) 5.690 1.570 ( 2.711 4.128 0.000) 4.938 1.629 ( -2.458 2.155 0.000) 3.269 1.642 ( 0.393 9.036 0.000) 9.045 1.737 ( -0.523 3.577 0.000) 3.615 1.776 ( 0.882 1.686 0.000) 1.902 1.787 ( 1.900 -4.264 0.000) 4.668 1.800 ( -1.955 0.295 0.000) 1.978 1.822 ( 1.484 -1.884 0.000) 2.398 1.878 ( 2.496 -6.728 0.000) 7.175 1.890 ( 0.795 2.812 0.000) 2.922 1.910 ( 0.504 -0.368 0.000) 0.624 1.931 ( 2.109 2.884 0.000) 3.572 1.956 ( -1.096 3.439 0.000) 3.609 1.966 ( 1.455 -0.860 0.000) 1.690 2.007 ( 1.756 1.412 0.000) 2.253 2.015 ( -3.501 3.246 0.000) 4.774 2.051 ( 0.996 -2.984 0.000) 3.146 2.084 ( -1.132 -3.357 0.000) 3.542 2.086 ( -2.692 0.241 0.000) 2.703 2.107 ( -2.147 -2.347 0.000) 3.181 2.114 ( -0.966 2.323 0.000) 2.516 2.147 ( 0.231 2.816 0.000) 2.825 2.147 ( 0.778 2.891 0.000) 2.994 2.198 ( 1.788 2.670 0.000) 3.213 2.216 ( -1.357 -0.001 0.000) 1.357 2.241 ( -1.024 -2.163 0.000) 2.393 2.250 ( -1.456 -1.963 0.000) 2.444 2.269 ( 5.228 2.836 0.000) 5.948 2.316 ( 3.137 0.812 0.000) 3.240 2.402 ( 4.177 3.933 0.000) 5.737 2.419 ( 3.730 0.445 0.000) 3.756 2.449 ( 3.282 -1.807 0.000) 3.746 2.462 ( 2.314 -1.247 0.000) 2.629 2.500 ( 4.478 4.077 0.000) 6.056 2.559 ( 0.147 -0.416 0.000) 0.442 2.570 ( -1.154 -0.997 0.000) 1.525 2.574 ( 3.912 -1.436 0.000) 4.167 2.613 ( 3.221 -0.643 0.000) 3.284 2.618 ( 0.994 2.717 0.000) 2.893 2.652 ( 1.206 1.069 0.000) 1.612 2.664 ( 0.338 -1.328 0.000) 1.370 2.666 ( 1.286 0.259 0.000) 1.311 2.685 ( 1.562 5.608 0.000) 5.822 2.699 ( 0.898 -0.585 0.000) 1.071 2.720 ( -0.820 2.770 0.000) 2.889 2.747 ( -3.180 3.168 0.000) 4.489 2.751 ( -1.003 1.381 0.000) 1.706 2.769 ( -0.872 -0.700 0.000) 1.119 2.831 ( -1.385 -4.120 0.000) 4.347 2.847 ( -1.094 -1.312 0.000) 1.708 2.859 ( -1.345 -3.178 0.000) 3.451 2.916 ( -0.998 -0.351 0.000) 1.057 2.930 ( -2.443 -2.457 0.000) 3.465 2.937 ( -0.867 1.463 0.000) 1.701 2.995 ( -1.888 1.405 0.000) 2.354 3.004 ( 0.165 -3.563 0.000) 3.567 3.028 ( -2.016 -1.032 0.000) 2.265 3.072 ( 0.815 0.128 0.000) 0.825 3.079 ( 1.636 -1.248 0.000) 2.058 3.113 ( -0.192 2.095 0.000) 2.104 3.146 ( 1.746 -1.275 0.000) 2.162 3.187 ( 0.476 3.825 0.000) 3.854 3.205 ( -3.546 2.654 0.000) 4.429 3.224 ( -1.469 2.447 0.000) 2.854 3.245 ( -2.829 -0.118 0.000) 2.831 3.252 ( -3.293 0.353 0.000) 3.312 3.265 ( 0.017 0.175 0.000) 0.176 3.279 ( -1.664 -0.149 0.000) 1.671 3.284 ( -1.029 -1.618 0.000) 1.918 3.286 ( -1.350 4.485 0.000) 4.684 3.327 ( 2.199 -1.448 0.000) 2.633 3.339 ( 1.881 -1.817 0.000) 2.615 3.341 ( 0.560 -1.936 0.000) 2.016 3.377 ( -0.816 1.137 0.000) 1.399 3.401 ( -0.150 -2.574 0.000) 2.579 3.414 ( 2.234 1.382 0.000) 2.627 3.422 ( -0.920 4.312 0.000) 4.409 3.448 ( 1.288 -1.170 0.000) 1.740 3.453 ( 1.543 1.136 0.000) 1.916 3.466 ( -2.529 2.149 0.000) 3.319 3.476 ( 3.034 -0.589 0.000) 3.091 3.495 ( -1.124 0.629 0.000) 1.288 3.500 ( 2.325 0.613 0.000) 2.404 3.542 ( -0.388 -4.176 0.000) 4.194 3.569 ( 1.851 3.444 0.000) 3.910 3.576 ( -0.392 -3.390 0.000) 3.413 3.582 ( -0.168 0.166 0.000) 0.237 3.598 ( 1.229 1.226 0.000) 1.736 3.617 ( 0.559 -0.716 0.000) 0.909 3.640 ( 6.187 -0.899 0.000) 6.252 3.681 ( -2.125 -0.236 0.000) 2.138 3.688 ( -0.972 0.696 0.000) 1.195 3.707 ( -1.114 -0.432 0.000) 1.195 3.723 ( 0.624 -3.667 0.000) 3.719 3.752 ( 0.219 -1.364 0.000) 1.382 3.766 ( -0.119 -0.898 0.000) 0.906 3.780 ( 2.713 -2.620 0.000) 3.771 3.791 ( 0.980 -4.123 0.000) 4.238 3.810 ( -1.350 -2.627 0.000) 2.954 3.844 ( -0.535 2.095 0.000) 2.163 3.881 ( -1.647 -2.815 0.000) 3.262 3.896 ( 0.961 -1.622 0.000) 1.885 3.908 ( -2.123 5.009 0.000) 5.441 3.928 ( 1.678 -2.814 0.000) 3.276 3.984 ( -1.908 -0.604 0.000) 2.002 4.014 ( -0.027 2.765 0.000) 2.765 4.019 ( 0.525 0.699 0.000) 0.874 4.030 ( -0.637 1.233 0.000) 1.388 4.066 ( -1.105 -4.283 0.000) 4.423 4.123 ( 0.729 1.042 0.000) 1.272 4.135 ( 1.301 1.238 0.000) 1.796 4.148 ( 2.474 2.413 0.000) 3.456 4.168 ( 0.612 -0.322 0.000) 0.692 4.172 ( 2.314 -0.457 0.000) 2.359 4.193 ( 0.594 -1.274 0.000) 1.406 4.212 ( -0.876 1.467 0.000) 1.708 4.223 ( -1.292 1.582 0.000) 2.043 4.238 ( -1.548 -2.887 0.000) 3.276 4.267 ( -1.227 0.040 0.000) 1.228 4.269 ( -0.870 -3.240 0.000) 3.355 4.284 ( -0.789 -0.504 0.000) 0.937 4.477 ( 1.641 1.494 0.000) 2.220 4.486 ( 0.664 0.185 0.000) 0.689 4.513 ( 2.480 -0.213 0.000) 2.489 4.515 ( 1.251 0.411 0.000) 1.316 4.580 ( -0.005 -3.286 0.000) 3.286 4.590 ( -0.236 -0.815 0.000) 0.848 4.618 ( 0.975 -3.013 0.000) 3.167 4.654 ( 0.376 -4.316 0.000) 4.333 4.686 ( 0.308 2.037 0.000) 2.060 4.698 ( 0.205 0.848 0.000) 0.873 4.735 ( 0.002 -2.643 0.000) 2.643 4.742 ( 0.269 -2.506 0.000) 2.521 4.874 ( 0.603 2.961 0.000) 3.021 4.878 ( 0.180 4.472 0.000) 4.475 4.909 ( 0.476 -0.164 0.000) 0.503 4.940 ( -1.004 -1.505 0.000) 1.809 5.289 ( -1.556 1.461 0.000) 2.135 5.294 ( -1.047 0.395 0.000) 1.119 5.297 ( -1.563 0.536 0.000) 1.652 5.300 ( -0.795 -0.381 0.000) 0.882 5.641 ( -0.849 2.127 0.000) 2.291 5.650 ( -1.021 1.950 0.000) 2.201 5.662 ( -0.314 0.079 0.000) 0.324 5.668 ( -0.604 0.144 0.000) 0.621 13.360 ( -2.659 4.115 0.000) 4.899 13.376 ( -4.019 2.598 0.000) 4.786 13.411 ( -4.133 -0.668 0.000) 4.186 13.421 ( -4.778 -1.584 0.000) 5.034 13.573 ( 4.043 4.345 0.000) 5.935 13.642 ( 4.388 -2.160 0.000) 4.891 13.671 ( 0.331 5.602 0.000) 5.612 13.770 ( -0.764 -3.488 0.000) 3.570 15.599 ( 2.881 2.829 0.000) 4.037 15.665 ( 3.575 -3.491 0.000) 4.997 15.733 ( -1.732 4.548 0.000) 4.867 15.838 ( -1.862 -5.541 0.000) 5.846 15.968 ( -0.239 0.641 0.000) 0.685 15.976 ( -0.224 -0.141 0.000) 0.265 15.980 ( -0.040 -0.450 0.000) 0.452 15.980 ( 0.151 -0.513 0.000) 0.535 16.784 ( -0.150 0.147 0.000) 0.210 16.791 ( -0.447 0.999 0.000) 1.094 16.791 ( 0.156 -0.512 0.000) 0.535 16.820 ( -1.164 -1.807 0.000) 2.150 31.962 ( 0.168 0.256 0.000) 0.306 31.970 ( 0.311 -0.507 0.000) 0.595 31.974 ( -0.290 0.221 0.000) 0.365 31.981 ( -0.056 -0.424 0.000) 0.428 ======================= Grid point 12 (9/18) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -5.586 4.541 0.000) 7.199 0.728 ( 5.586 4.541 0.000) 7.199 0.761 ( -6.066 7.297 0.000) 9.489 0.761 ( 6.066 7.297 0.000) 9.489 0.856 ( -2.640 -7.164 0.000) 7.635 0.856 ( 2.640 -7.164 0.000) 7.635 0.933 ( -5.496 -7.631 0.000) 9.404 0.933 ( 5.496 -7.631 0.000) 9.404 1.050 ( -2.066 2.963 0.000) 3.612 1.050 ( 2.066 2.963 0.000) 3.612 1.093 ( -2.807 0.781 0.000) 2.914 1.093 ( 2.807 0.781 0.000) 2.914 1.251 ( -0.008 2.856 0.000) 2.856 1.251 ( 0.008 2.856 0.000) 2.856 1.334 ( -0.409 2.201 0.000) 2.239 1.334 ( 0.409 2.201 0.000) 2.239 1.384 ( -3.230 -3.884 0.000) 5.052 1.384 ( 3.230 -3.884 0.000) 5.052 1.424 ( -0.760 -2.593 0.000) 2.702 1.424 ( 0.760 -2.593 0.000) 2.702 1.510 ( -1.736 -0.924 0.000) 1.966 1.510 ( 1.736 -0.924 0.000) 1.966 1.541 ( -1.624 -3.280 0.000) 3.660 1.541 ( 1.624 -3.280 0.000) 3.660 1.718 ( -0.181 7.404 0.000) 7.406 1.718 ( 0.181 7.404 0.000) 7.406 1.756 ( -1.818 4.781 0.000) 5.115 1.756 ( 1.818 4.781 0.000) 5.115 1.780 ( -2.133 4.789 0.000) 5.243 1.780 ( 2.133 4.789 0.000) 5.243 1.848 ( -5.766 2.494 0.000) 6.282 1.848 ( 5.766 2.494 0.000) 6.282 1.919 ( -0.431 0.269 0.000) 0.508 1.919 ( 0.431 0.269 0.000) 0.508 1.948 ( -2.496 -1.018 0.000) 2.696 1.948 ( 2.496 -1.018 0.000) 2.696 1.957 ( -1.486 4.184 0.000) 4.440 1.957 ( 1.486 4.184 0.000) 4.440 2.043 ( -0.652 -0.705 0.000) 0.960 2.043 ( 0.652 -0.705 0.000) 0.960 2.068 ( -0.746 -3.844 0.000) 3.916 2.068 ( 0.746 -3.844 0.000) 3.916 2.084 ( -1.205 -4.806 0.000) 4.954 2.084 ( 1.205 -4.806 0.000) 4.954 2.159 ( -1.840 3.665 0.000) 4.100 2.159 ( 1.840 3.665 0.000) 4.100 2.192 ( -1.022 3.534 0.000) 3.679 2.192 ( 1.022 3.534 0.000) 3.679 2.279 ( -3.715 1.388 0.000) 3.966 2.279 ( 3.715 1.388 0.000) 3.966 2.328 ( -3.724 -0.819 0.000) 3.813 2.328 ( 3.724 -0.819 0.000) 3.813 2.456 ( -0.320 3.070 0.000) 3.087 2.456 ( 0.320 3.070 0.000) 3.087 2.481 ( -0.339 0.584 0.000) 0.676 2.481 ( 0.339 0.584 0.000) 0.676 2.581 ( -0.542 2.571 0.000) 2.627 2.581 ( 0.542 2.571 0.000) 2.627 2.601 ( -1.069 1.521 0.000) 1.860 2.601 ( 1.069 1.521 0.000) 1.860 2.620 ( -2.384 1.165 0.000) 2.654 2.620 ( 2.384 1.165 0.000) 2.654 2.673 ( -2.377 -0.246 0.000) 2.390 2.673 ( 2.377 -0.246 0.000) 2.390 2.691 ( -0.256 3.237 0.000) 3.247 2.691 ( 0.256 3.237 0.000) 3.247 2.708 ( -0.905 2.060 0.000) 2.250 2.708 ( 0.905 2.060 0.000) 2.250 2.746 ( -0.673 -1.453 0.000) 1.601 2.746 ( 0.673 -1.453 0.000) 1.601 2.795 ( -1.854 -6.150 0.000) 6.424 2.795 ( 1.854 -6.150 0.000) 6.424 2.846 ( -2.087 -2.257 0.000) 3.074 2.846 ( 2.087 -2.257 0.000) 3.074 2.865 ( -2.768 -3.390 0.000) 4.377 2.865 ( 2.768 -3.390 0.000) 4.377 2.945 ( -1.850 1.570 0.000) 2.426 2.945 ( 1.850 1.570 0.000) 2.426 3.003 ( -0.445 -3.074 0.000) 3.106 3.003 ( 0.445 -3.074 0.000) 3.106 3.104 ( -2.497 1.808 0.000) 3.082 3.104 ( 2.497 1.808 0.000) 3.082 3.142 ( -3.271 -1.469 0.000) 3.586 3.142 ( 3.271 -1.469 0.000) 3.586 3.163 ( -2.122 3.034 0.000) 3.702 3.163 ( 2.122 3.034 0.000) 3.702 3.194 ( -0.477 0.638 0.000) 0.797 3.194 ( 0.477 0.638 0.000) 0.797 3.227 ( -1.601 0.792 0.000) 1.787 3.227 ( 1.601 0.792 0.000) 1.787 3.264 ( -0.080 -0.483 0.000) 0.489 3.264 ( 0.080 -0.483 0.000) 0.489 3.330 ( -4.090 4.428 0.000) 6.028 3.330 ( 4.090 4.428 0.000) 6.028 3.355 ( -0.165 0.250 0.000) 0.299 3.355 ( 0.165 0.250 0.000) 0.299 3.379 ( -1.335 -0.620 0.000) 1.472 3.379 ( 1.335 -0.620 0.000) 1.472 3.411 ( -3.019 -2.000 0.000) 3.621 3.411 ( 3.019 -2.000 0.000) 3.621 3.463 ( -0.392 0.320 0.000) 0.506 3.463 ( 0.392 0.320 0.000) 0.506 3.497 ( -3.270 -1.085 0.000) 3.446 3.497 ( 3.270 -1.085 0.000) 3.446 3.520 ( -1.420 0.567 0.000) 1.529 3.520 ( 1.420 0.567 0.000) 1.529 3.553 ( -0.422 -1.790 0.000) 1.840 3.553 ( 0.422 -1.790 0.000) 1.840 3.594 ( -1.165 2.918 0.000) 3.142 3.594 ( 1.165 2.918 0.000) 3.142 3.634 ( -1.563 -1.022 0.000) 1.868 3.634 ( 1.563 -1.022 0.000) 1.868 3.655 ( -2.488 -0.324 0.000) 2.509 3.655 ( 2.488 -0.324 0.000) 2.509 3.699 ( -1.110 -2.109 0.000) 2.383 3.699 ( 1.110 -2.109 0.000) 2.383 3.753 ( -0.123 -0.146 0.000) 0.191 3.753 ( 0.123 -0.146 0.000) 0.191 3.782 ( -2.648 -2.464 0.000) 3.617 3.782 ( 2.648 -2.464 0.000) 3.617 3.796 ( -2.376 1.829 0.000) 2.998 3.796 ( 2.376 1.829 0.000) 2.998 3.835 ( -1.656 -3.459 0.000) 3.835 3.835 ( 1.656 -3.459 0.000) 3.835 3.910 ( -0.215 -0.559 0.000) 0.599 3.910 ( 0.215 -0.559 0.000) 0.599 3.946 ( -0.885 -2.733 0.000) 2.873 3.946 ( 0.885 -2.733 0.000) 2.873 4.011 ( -0.456 1.217 0.000) 1.300 4.011 ( 0.456 1.217 0.000) 1.300 4.039 ( -1.092 -0.967 0.000) 1.458 4.039 ( 1.092 -0.967 0.000) 1.458 4.148 ( -0.741 2.180 0.000) 2.302 4.148 ( 0.741 2.180 0.000) 2.302 4.167 ( -0.871 1.238 0.000) 1.513 4.167 ( 0.871 1.238 0.000) 1.513 4.186 ( -1.663 0.041 0.000) 1.663 4.186 ( 1.663 0.041 0.000) 1.663 4.219 ( -2.112 -1.651 0.000) 2.681 4.219 ( 2.112 -1.651 0.000) 2.681 4.244 ( -1.574 1.067 0.000) 1.902 4.244 ( 1.574 1.067 0.000) 1.902 4.264 ( -1.566 -3.541 0.000) 3.872 4.264 ( 1.566 -3.541 0.000) 3.872 4.499 ( -0.009 1.724 0.000) 1.724 4.499 ( 0.009 1.724 0.000) 1.724 4.538 ( -0.224 1.980 0.000) 1.993 4.538 ( 0.224 1.980 0.000) 1.993 4.584 ( -0.212 -2.788 0.000) 2.796 4.584 ( 0.212 -2.788 0.000) 2.796 4.652 ( -1.251 -4.364 0.000) 4.540 4.652 ( 1.251 -4.364 0.000) 4.540 4.693 ( -0.555 1.444 0.000) 1.547 4.693 ( 0.555 1.444 0.000) 1.547 4.738 ( -0.392 -2.657 0.000) 2.686 4.738 ( 0.392 -2.657 0.000) 2.686 4.881 ( -0.014 3.590 0.000) 3.590 4.881 ( 0.014 3.590 0.000) 3.590 4.919 ( -0.581 0.265 0.000) 0.639 4.919 ( 0.581 0.265 0.000) 0.639 5.274 ( -0.416 1.163 0.000) 1.236 5.274 ( 0.416 1.163 0.000) 1.236 5.284 ( -0.314 -0.055 0.000) 0.319 5.284 ( 0.314 -0.055 0.000) 0.319 5.633 ( -0.274 2.196 0.000) 2.213 5.633 ( 0.274 2.196 0.000) 2.213 5.659 ( -0.127 -0.346 0.000) 0.368 5.659 ( 0.127 -0.346 0.000) 0.368 13.338 ( -0.091 1.602 0.000) 1.604 13.338 ( 0.091 1.602 0.000) 1.604 13.350 ( -0.348 0.180 0.000) 0.392 13.350 ( 0.348 0.180 0.000) 0.392 13.647 ( -2.380 5.032 0.000) 5.567 13.647 ( 2.380 5.032 0.000) 5.567 13.726 ( -3.017 -2.409 0.000) 3.860 13.726 ( 3.017 -2.409 0.000) 3.860 15.674 ( -3.367 3.755 0.000) 5.044 15.674 ( 3.367 3.755 0.000) 5.044 15.762 ( -4.520 -4.812 0.000) 6.602 15.762 ( 4.520 -4.812 0.000) 6.602 15.967 ( -0.218 0.714 0.000) 0.747 15.967 ( 0.218 0.714 0.000) 0.747 15.982 ( -0.030 -0.678 0.000) 0.678 15.982 ( 0.030 -0.678 0.000) 0.678 16.783 ( -0.144 0.506 0.000) 0.526 16.783 ( 0.144 0.506 0.000) 0.526 16.799 ( -0.602 -0.954 0.000) 1.128 16.799 ( 0.602 -0.954 0.000) 1.128 31.968 ( -0.306 0.345 0.000) 0.462 31.968 ( 0.306 0.345 0.000) 0.462 31.977 ( -0.288 -0.577 0.000) 0.645 31.977 ( 0.288 -0.577 0.000) 0.645 ======================= Grid point 25 (10/18) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( 0.000 0.000 9.309) 9.309 0.311 ( 0.000 0.000 14.865) 14.865 0.363 ( 0.000 0.000 -6.620) 6.620 0.563 ( 0.000 0.000 19.893) 19.893 0.590 ( 0.000 0.000 -6.201) 6.201 0.867 ( 0.000 0.000 0.365) 0.365 0.871 ( 0.000 0.000 0.197) 0.197 0.978 ( 0.000 0.000 -13.855) 13.855 0.992 ( 0.000 0.000 11.641) 11.641 1.101 ( 0.000 0.000 2.632) 2.632 1.189 ( 0.000 0.000 -4.327) 4.327 1.213 ( 0.000 0.000 -8.471) 8.471 1.297 ( 0.000 0.000 4.607) 4.607 1.333 ( 0.000 0.000 -0.490) 0.490 1.360 ( 0.000 0.000 4.560) 4.560 1.408 ( 0.000 0.000 0.227) 0.227 1.460 ( 0.000 0.000 1.746) 1.746 1.481 ( 0.000 0.000 -1.352) 1.352 1.484 ( 0.000 0.000 -0.298) 0.298 1.492 ( 0.000 0.000 -3.203) 3.203 1.527 ( 0.000 0.000 -4.688) 4.688 1.564 ( 0.000 0.000 -6.261) 6.261 1.591 ( 0.000 0.000 3.159) 3.159 1.633 ( 0.000 0.000 -0.117) 0.117 1.718 ( 0.000 0.000 2.682) 2.682 1.743 ( 0.000 0.000 -0.426) 0.426 1.758 ( 0.000 0.000 -1.241) 1.241 1.759 ( 0.000 0.000 -1.780) 1.780 1.780 ( 0.000 0.000 0.654) 0.654 1.793 ( 0.000 0.000 0.279) 0.279 1.811 ( 0.000 0.000 0.646) 0.646 1.821 ( 0.000 0.000 0.469) 0.469 1.826 ( 0.000 0.000 -0.639) 0.639 1.851 ( 0.000 0.000 -2.119) 2.119 1.870 ( 0.000 0.000 5.171) 5.171 1.949 ( 0.000 0.000 0.760) 0.760 1.959 ( 0.000 0.000 -0.222) 0.222 1.971 ( 0.000 0.000 -1.489) 1.489 1.998 ( 0.000 0.000 -1.494) 1.494 2.007 ( 0.000 0.000 -2.949) 2.949 2.023 ( 0.000 0.000 0.398) 0.398 2.028 ( 0.000 0.000 -0.282) 0.282 2.037 ( 0.000 0.000 -0.235) 0.235 2.070 ( 0.000 0.000 1.275) 1.275 2.102 ( 0.000 0.000 -2.818) 2.818 2.117 ( 0.000 0.000 2.630) 2.630 2.121 ( 0.000 0.000 -2.150) 2.150 2.164 ( 0.000 0.000 -1.715) 1.715 2.254 ( 0.000 0.000 0.343) 0.343 2.265 ( 0.000 0.000 2.281) 2.281 2.273 ( 0.000 0.000 1.890) 1.890 2.279 ( 0.000 0.000 -1.908) 1.908 2.334 ( 0.000 0.000 0.603) 0.603 2.344 ( 0.000 0.000 -0.229) 0.229 2.390 ( 0.000 0.000 -1.083) 1.083 2.399 ( 0.000 0.000 -1.762) 1.762 2.507 ( 0.000 0.000 -0.515) 0.515 2.523 ( 0.000 0.000 1.569) 1.569 2.527 ( 0.000 0.000 -1.679) 1.679 2.563 ( 0.000 0.000 -2.337) 2.337 2.591 ( 0.000 0.000 3.214) 3.214 2.609 ( 0.000 0.000 1.404) 1.404 2.629 ( 0.000 0.000 1.143) 1.143 2.641 ( 0.000 0.000 0.108) 0.108 2.655 ( 0.000 0.000 1.374) 1.374 2.661 ( 0.000 0.000 -0.505) 0.505 2.706 ( 0.000 0.000 0.784) 0.784 2.708 ( 0.000 0.000 5.267) 5.267 2.746 ( 0.000 0.000 -2.323) 2.323 2.752 ( 0.000 0.000 3.534) 3.534 2.761 ( 0.000 0.000 3.298) 3.298 2.806 ( 0.000 0.000 -3.659) 3.659 2.849 ( 0.000 0.000 0.572) 0.572 2.862 ( 0.000 0.000 -0.459) 0.459 2.955 ( 0.000 0.000 1.550) 1.550 2.995 ( 0.000 0.000 -0.372) 0.372 2.999 ( 0.000 0.000 -0.973) 0.973 2.999 ( 0.000 0.000 -0.505) 0.505 3.037 ( 0.000 0.000 0.577) 0.577 3.053 ( 0.000 0.000 1.451) 1.451 3.067 ( 0.000 0.000 -2.788) 2.788 3.069 ( 0.000 0.000 2.044) 2.044 3.075 ( 0.000 0.000 -0.825) 0.825 3.118 ( 0.000 0.000 2.667) 2.667 3.128 ( 0.000 0.000 -2.318) 2.318 3.168 ( 0.000 0.000 -3.092) 3.092 3.195 ( 0.000 0.000 1.013) 1.013 3.227 ( 0.000 0.000 -2.673) 2.673 3.235 ( 0.000 0.000 1.823) 1.823 3.236 ( 0.000 0.000 1.150) 1.150 3.240 ( 0.000 0.000 3.362) 3.362 3.273 ( 0.000 0.000 -0.015) 0.015 3.329 ( 0.000 0.000 -3.424) 3.424 3.330 ( 0.000 0.000 -4.501) 4.501 3.358 ( 0.000 0.000 3.087) 3.087 3.369 ( 0.000 0.000 1.552) 1.552 3.387 ( 0.000 0.000 0.708) 0.708 3.400 ( 0.000 0.000 -0.391) 0.391 3.404 ( 0.000 0.000 0.568) 0.568 3.410 ( 0.000 0.000 -0.407) 0.407 3.419 ( 0.000 0.000 -2.112) 2.112 3.421 ( 0.000 0.000 -1.404) 1.404 3.492 ( 0.000 0.000 1.791) 1.791 3.522 ( 0.000 0.000 0.403) 0.403 3.536 ( 0.000 0.000 -1.242) 1.242 3.538 ( 0.000 0.000 1.075) 1.075 3.541 ( 0.000 0.000 -2.506) 2.506 3.567 ( 0.000 0.000 0.527) 0.527 3.578 ( 0.000 0.000 1.991) 1.991 3.582 ( 0.000 0.000 -0.644) 0.644 3.591 ( 0.000 0.000 -4.342) 4.342 3.601 ( 0.000 0.000 -0.247) 0.247 3.696 ( 0.000 0.000 0.518) 0.518 3.705 ( 0.000 0.000 -0.324) 0.324 3.713 ( 0.000 0.000 0.163) 0.163 3.715 ( 0.000 0.000 0.413) 0.413 3.763 ( 0.000 0.000 2.812) 2.812 3.781 ( 0.000 0.000 0.755) 0.755 3.790 ( 0.000 0.000 -0.284) 0.284 3.798 ( 0.000 0.000 -0.581) 0.581 3.838 ( 0.000 0.000 0.383) 0.383 3.843 ( 0.000 0.000 -0.075) 0.075 3.864 ( 0.000 0.000 -0.560) 0.560 3.883 ( 0.000 0.000 0.477) 0.477 3.897 ( 0.000 0.000 -0.597) 0.597 3.899 ( 0.000 0.000 -2.169) 2.169 3.942 ( 0.000 0.000 0.889) 0.889 3.943 ( 0.000 0.000 1.654) 1.654 3.980 ( 0.000 0.000 1.093) 1.093 3.993 ( 0.000 0.000 0.402) 0.402 4.002 ( 0.000 0.000 -0.401) 0.401 4.047 ( 0.000 0.000 -1.728) 1.728 4.105 ( 0.000 0.000 2.005) 2.005 4.138 ( 0.000 0.000 -0.560) 0.560 4.178 ( 0.000 0.000 1.098) 1.098 4.185 ( 0.000 0.000 0.590) 0.590 4.248 ( 0.000 0.000 -1.896) 1.896 4.248 ( 0.000 0.000 1.380) 1.380 4.262 ( 0.000 0.000 0.189) 0.189 4.275 ( 0.000 0.000 -0.418) 0.418 4.280 ( 0.000 0.000 -0.607) 0.607 4.298 ( 0.000 0.000 4.557) 4.557 4.324 ( 0.000 0.000 -5.301) 5.301 4.356 ( 0.000 0.000 0.141) 0.141 4.357 ( 0.000 0.000 -0.026) 0.026 4.386 ( 0.000 0.000 -0.362) 0.362 4.483 ( 0.000 0.000 -1.047) 1.047 4.546 ( 0.000 0.000 -5.448) 5.448 4.599 ( 0.000 0.000 3.471) 3.471 4.604 ( 0.000 0.000 3.509) 3.509 4.645 ( 0.000 0.000 -0.865) 0.865 4.664 ( 0.000 0.000 -2.502) 2.502 4.702 ( 0.000 0.000 5.049) 5.049 4.763 ( 0.000 0.000 2.004) 2.004 4.773 ( 0.000 0.000 -0.429) 0.429 4.782 ( 0.000 0.000 -0.063) 0.063 4.796 ( 0.000 0.000 -0.199) 0.199 4.822 ( 0.000 0.000 -3.562) 3.562 4.858 ( 0.000 0.000 0.353) 0.353 4.868 ( 0.000 0.000 -0.562) 0.562 5.125 ( 0.000 0.000 4.334) 4.334 5.224 ( 0.000 0.000 -4.413) 4.413 5.297 ( 0.000 0.000 -0.080) 0.080 5.312 ( 0.000 0.000 -1.279) 1.279 5.581 ( 0.000 0.000 -0.444) 0.444 5.582 ( 0.000 0.000 -0.460) 0.460 5.650 ( 0.000 0.000 1.867) 1.867 5.663 ( 0.000 0.000 0.670) 0.670 13.100 ( 0.000 0.000 0.302) 0.302 13.106 ( 0.000 0.000 -0.305) 0.305 13.390 ( 0.000 0.000 1.002) 1.002 13.413 ( 0.000 0.000 -1.053) 1.053 13.487 ( 0.000 0.000 1.578) 1.578 13.523 ( 0.000 0.000 -1.611) 1.611 13.626 ( 0.000 0.000 1.741) 1.741 13.661 ( 0.000 0.000 -1.431) 1.431 15.660 ( 0.000 0.000 1.333) 1.333 15.689 ( 0.000 0.000 -1.339) 1.339 15.956 ( 0.000 0.000 0.367) 0.367 15.965 ( 0.000 0.000 -0.379) 0.379 15.974 ( 0.000 0.000 0.032) 0.032 15.975 ( 0.000 0.000 -0.017) 0.017 16.034 ( 0.000 0.000 0.187) 0.187 16.037 ( 0.000 0.000 -0.079) 0.079 16.779 ( 0.000 0.000 0.327) 0.327 16.788 ( 0.000 0.000 -0.477) 0.477 16.882 ( 0.000 0.000 1.251) 1.251 16.910 ( 0.000 0.000 -1.287) 1.287 31.967 ( 0.000 0.000 0.499) 0.499 31.978 ( 0.000 0.000 -0.490) 0.490 31.981 ( 0.000 0.000 0.138) 0.138 31.984 ( 0.000 0.000 -0.140) 0.140 ======================= Grid point 26 (11/18) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 16.337 0.000 4.018) 16.824 0.519 ( 10.177 0.000 12.127) 15.832 0.552 ( 13.234 0.000 -4.331) 13.925 0.704 ( 10.335 0.000 -1.079) 10.391 0.754 ( 15.972 0.000 5.950) 17.045 0.892 ( 2.040 0.000 1.306) 2.423 0.923 ( 3.672 0.000 -1.180) 3.857 0.940 ( -5.379 0.000 -1.045) 5.480 1.012 ( 4.894 0.000 2.530) 5.509 1.045 ( -4.632 0.000 2.903) 5.467 1.110 ( -5.097 0.000 -2.233) 5.565 1.147 ( -7.611 0.000 -5.511) 9.396 1.217 ( -7.331 0.000 2.972) 7.911 1.277 ( -2.914 0.000 -0.977) 3.073 1.320 ( -1.627 0.000 2.449) 2.940 1.354 ( -5.884 0.000 -1.597) 6.097 1.370 ( -2.470 0.000 -1.416) 2.847 1.373 ( -7.064 0.000 -3.434) 7.855 1.445 ( -1.676 0.000 1.242) 2.087 1.523 ( -2.871 0.000 -0.225) 2.880 1.554 ( 0.212 0.000 -5.787) 5.791 1.554 ( -2.269 0.000 -3.163) 3.892 1.562 ( 1.198 0.000 1.543) 1.954 1.584 ( -2.860 0.000 -0.019) 2.860 1.663 ( -3.715 0.000 -0.617) 3.766 1.666 ( -1.090 0.000 -0.575) 1.232 1.689 ( -8.709 0.000 1.623) 8.859 1.707 ( -8.093 0.000 0.179) 8.095 1.708 ( -3.608 0.000 0.544) 3.648 1.722 ( -2.256 0.000 -0.586) 2.331 1.801 ( -0.732 0.000 1.494) 1.664 1.826 ( -0.144 0.000 -0.735) 0.749 1.849 ( 1.636 0.000 2.965) 3.386 1.885 ( 1.711 0.000 -0.571) 1.803 1.899 ( 0.783 0.000 0.399) 0.879 1.937 ( -1.433 0.000 -0.527) 1.527 2.009 ( -1.670 0.000 1.065) 1.981 2.011 ( 1.524 0.000 0.058) 1.525 2.016 ( 2.032 0.000 -0.241) 2.047 2.017 ( -3.618 0.000 0.248) 3.626 2.035 ( 0.564 0.000 0.552) 0.789 2.038 ( 2.796 0.000 -1.488) 3.167 2.047 ( 2.208 0.000 -0.418) 2.247 2.096 ( 0.341 0.000 -0.995) 1.052 2.109 ( -0.191 0.000 -4.275) 4.279 2.127 ( 1.238 0.000 -1.477) 1.927 2.133 ( 0.717 0.000 0.325) 0.787 2.144 ( 1.155 0.000 -0.431) 1.233 2.195 ( 0.652 0.000 2.411) 2.498 2.247 ( 0.254 0.000 0.804) 0.843 2.251 ( -0.836 0.000 -2.340) 2.485 2.276 ( -0.039 0.000 -1.627) 1.627 2.320 ( -3.455 0.000 1.736) 3.867 2.335 ( -1.747 0.000 1.729) 2.457 2.366 ( -2.392 0.000 -2.864) 3.732 2.373 ( -1.052 0.000 -1.451) 1.792 2.525 ( 1.447 0.000 0.461) 1.519 2.537 ( -0.849 0.000 -0.428) 0.951 2.542 ( 1.438 0.000 0.185) 1.450 2.555 ( 1.250 0.000 -0.762) 1.463 2.609 ( 0.394 0.000 1.186) 1.250 2.615 ( 1.401 0.000 1.699) 2.202 2.624 ( -0.171 0.000 1.702) 1.710 2.662 ( -0.227 0.000 0.116) 0.255 2.672 ( 2.771 0.000 2.599) 3.799 2.682 ( -1.231 0.000 0.946) 1.552 2.700 ( 1.873 0.000 1.670) 2.509 2.707 ( -0.532 0.000 -0.401) 0.666 2.730 ( 3.676 0.000 1.750) 4.071 2.778 ( 3.135 0.000 4.378) 5.385 2.813 ( 0.448 0.000 -4.160) 4.184 2.838 ( 2.614 0.000 0.347) 2.637 2.882 ( 3.129 0.000 0.183) 3.135 2.892 ( 3.340 0.000 -0.446) 3.370 2.949 ( -0.072 0.000 2.294) 2.296 2.985 ( 0.939 0.000 1.996) 2.205 2.994 ( -1.105 0.000 0.984) 1.480 3.013 ( -0.273 0.000 -3.037) 3.049 3.021 ( 1.271 0.000 -1.090) 1.674 3.037 ( -1.819 0.000 0.659) 1.935 3.046 ( -0.461 0.000 -2.579) 2.619 3.055 ( -0.850 0.000 -0.511) 0.992 3.078 ( 0.693 0.000 2.457) 2.553 3.126 ( 0.328 0.000 -0.630) 0.710 3.165 ( -0.141 0.000 3.811) 3.814 3.190 ( -1.684 0.000 0.496) 1.755 3.216 ( 1.442 0.000 -0.442) 1.508 3.218 ( -4.115 0.000 1.430) 4.357 3.233 ( -3.711 0.000 0.532) 3.749 3.242 ( 1.161 0.000 -1.357) 1.786 3.275 ( 1.301 0.000 1.042) 1.667 3.284 ( 1.581 0.000 0.188) 1.592 3.311 ( 1.243 0.000 -1.166) 1.705 3.322 ( 0.385 0.000 -2.842) 2.868 3.337 ( -0.990 0.000 1.628) 1.905 3.360 ( -1.920 0.000 -0.793) 2.078 3.370 ( 0.279 0.000 -1.235) 1.267 3.383 ( 0.521 0.000 -0.264) 0.584 3.388 ( -1.776 0.000 -2.165) 2.801 3.412 ( 0.370 0.000 -1.779) 1.817 3.437 ( 1.825 0.000 -0.257) 1.843 3.455 ( -0.283 0.000 -2.136) 2.155 3.505 ( -2.487 0.000 0.971) 2.670 3.519 ( -2.703 0.000 0.195) 2.711 3.531 ( 2.325 0.000 2.063) 3.108 3.539 ( 0.930 0.000 1.183) 1.505 3.565 ( 1.056 0.000 -0.320) 1.103 3.567 ( 0.475 0.000 -0.379) 0.607 3.576 ( 0.264 0.000 -0.845) 0.885 3.581 ( 0.980 0.000 -2.373) 2.567 3.600 ( 2.969 0.000 1.555) 3.351 3.644 ( 3.584 0.000 -2.401) 4.314 3.668 ( -0.399 0.000 -0.023) 0.399 3.669 ( 0.701 0.000 -0.229) 0.737 3.705 ( 0.146 0.000 0.357) 0.386 3.718 ( -0.783 0.000 -0.557) 0.961 3.726 ( -1.312 0.000 0.864) 1.571 3.754 ( -0.826 0.000 -1.172) 1.433 3.808 ( 1.085 0.000 4.273) 4.409 3.833 ( -0.518 0.000 3.172) 3.214 3.852 ( -0.353 0.000 2.018) 2.048 3.856 ( 1.325 0.000 0.317) 1.362 3.862 ( 1.177 0.000 -0.224) 1.198 3.876 ( -1.126 0.000 -1.587) 1.946 3.917 ( 0.743 0.000 -0.760) 1.063 3.938 ( 1.304 0.000 -1.346) 1.874 3.939 ( 0.421 0.000 0.475) 0.635 3.950 ( -0.631 0.000 -0.418) 0.757 3.981 ( 1.821 0.000 0.328) 1.851 3.988 ( 0.881 0.000 -0.255) 0.917 4.010 ( 3.079 0.000 2.302) 3.844 4.063 ( 0.274 0.000 0.161) 0.317 4.100 ( -0.816 0.000 2.158) 2.307 4.144 ( -0.984 0.000 -0.293) 1.027 4.181 ( -0.047 0.000 3.035) 3.035 4.194 ( 0.545 0.000 1.195) 1.313 4.218 ( -0.989 0.000 0.390) 1.063 4.265 ( -0.664 0.000 -0.758) 1.007 4.269 ( -0.153 0.000 0.177) 0.234 4.280 ( 0.105 0.000 -0.790) 0.797 4.292 ( -0.184 0.000 -1.585) 1.595 4.315 ( -1.522 0.000 1.955) 2.478 4.352 ( -0.382 0.000 0.051) 0.386 4.357 ( -0.125 0.000 -0.423) 0.441 4.372 ( 2.668 0.000 -3.927) 4.747 4.417 ( -0.271 0.000 -8.056) 8.061 4.493 ( 1.403 0.000 -0.422) 1.465 4.559 ( -0.411 0.000 -5.406) 5.422 4.606 ( 0.650 0.000 3.285) 3.349 4.639 ( 2.992 0.000 1.906) 3.547 4.647 ( -1.068 0.000 0.991) 1.457 4.685 ( 3.183 0.000 -2.549) 4.078 4.720 ( 1.208 0.000 1.170) 1.682 4.758 ( -0.021 0.000 2.567) 2.567 4.768 ( -0.517 0.000 -0.855) 0.999 4.784 ( -0.235 0.000 -0.075) 0.247 4.793 ( -0.174 0.000 -0.179) 0.250 4.811 ( -0.901 0.000 -2.682) 2.829 4.863 ( 0.338 0.000 0.216) 0.401 4.870 ( 0.082 0.000 -0.352) 0.361 5.155 ( 2.424 0.000 3.402) 4.178 5.233 ( 0.231 0.000 -3.439) 3.446 5.277 ( -1.204 0.000 0.338) 1.251 5.297 ( -1.217 0.000 -1.395) 1.851 5.566 ( -0.561 0.000 0.311) 0.642 5.572 ( -0.343 0.000 -0.232) 0.414 5.657 ( 0.173 0.000 1.232) 1.244 5.664 ( -0.192 0.000 0.516) 0.550 13.134 ( 2.862 0.000 0.326) 2.880 13.141 ( 2.891 0.000 -0.326) 2.909 13.350 ( -3.192 0.000 0.809) 3.293 13.369 ( -3.570 0.000 -0.853) 3.671 13.529 ( 2.821 0.000 3.184) 4.254 13.598 ( -0.003 0.000 -1.080) 1.080 13.676 ( 3.819 0.000 -3.688) 5.309 13.689 ( 2.788 0.000 -3.292) 4.314 15.666 ( 0.609 0.000 2.970) 3.032 15.729 ( 3.481 0.000 -2.571) 4.328 15.792 ( -8.183 0.000 14.213) 16.400 15.945 ( -0.542 0.000 0.192) 0.575 15.949 ( -0.707 0.000 -0.154) 0.724 15.988 ( 0.700 0.000 0.057) 0.703 15.990 ( 0.670 0.000 -0.093) 0.676 16.011 ( -6.586 0.000 -7.871) 10.263 16.779 ( 0.016 0.000 0.305) 0.305 16.786 ( -0.181 0.000 -0.273) 0.328 16.834 ( -1.576 0.000 1.889) 2.460 16.867 ( -2.695 0.000 -1.266) 2.977 31.963 ( -0.144 0.000 0.308) 0.340 31.969 ( -0.404 0.000 -0.262) 0.481 31.988 ( 0.395 0.000 0.194) 0.440 31.992 ( 0.320 0.000 -0.171) 0.363 ======================= Grid point 27 (12/18) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -10.458 0.000 7.474) 12.854 0.741 ( 10.458 0.000 7.474) 12.854 0.771 ( -4.456 0.000 -0.298) 4.466 0.771 ( 4.456 0.000 -0.298) 4.466 0.882 ( -2.679 0.000 0.971) 2.849 0.882 ( 2.679 0.000 0.971) 2.849 0.909 ( -9.263 0.000 -2.230) 9.527 0.909 ( 9.263 0.000 -2.230) 9.527 1.046 ( -3.027 0.000 0.890) 3.155 1.046 ( 3.027 0.000 0.890) 3.155 1.129 ( -7.004 0.000 -0.845) 7.054 1.129 ( 7.004 0.000 -0.845) 7.054 1.161 ( -8.842 0.000 2.045) 9.076 1.161 ( 8.842 0.000 2.045) 9.076 1.273 ( -4.757 0.000 -5.250) 7.085 1.273 ( 4.757 0.000 -5.250) 7.085 1.330 ( -1.840 0.000 -0.921) 2.058 1.330 ( 1.840 0.000 -0.921) 2.058 1.433 ( -1.236 0.000 1.577) 2.004 1.433 ( 1.236 0.000 1.577) 2.004 1.441 ( -3.497 0.000 4.959) 6.068 1.441 ( 3.497 0.000 4.959) 6.068 1.556 ( -0.573 0.000 -5.507) 5.537 1.556 ( 0.573 0.000 -5.507) 5.537 1.579 ( -1.210 0.000 -2.511) 2.788 1.579 ( 1.210 0.000 -2.511) 2.788 1.638 ( -0.180 0.000 -0.323) 0.370 1.638 ( 0.180 0.000 -0.323) 0.370 1.735 ( -1.181 0.000 1.183) 1.672 1.735 ( 1.181 0.000 1.183) 1.672 1.795 ( -1.062 0.000 -0.205) 1.082 1.795 ( 1.062 0.000 -0.205) 1.082 1.874 ( -0.533 0.000 1.457) 1.552 1.874 ( 0.533 0.000 1.457) 1.552 1.906 ( -1.567 0.000 -0.849) 1.782 1.906 ( 1.567 0.000 -0.849) 1.782 1.948 ( -0.618 0.000 1.704) 1.813 1.948 ( 0.618 0.000 1.704) 1.813 2.027 ( -0.964 0.000 1.056) 1.430 2.027 ( 0.964 0.000 1.056) 1.430 2.052 ( -1.405 0.000 -1.182) 1.836 2.052 ( 1.405 0.000 -1.182) 1.836 2.082 ( -1.441 0.000 -0.465) 1.514 2.082 ( 1.441 0.000 -0.465) 1.514 2.137 ( -0.953 0.000 -1.934) 2.156 2.137 ( 0.953 0.000 -1.934) 2.156 2.170 ( -0.996 0.000 0.276) 1.034 2.170 ( 0.996 0.000 0.276) 1.034 2.226 ( -0.647 0.000 -0.754) 0.994 2.226 ( 0.647 0.000 -0.754) 0.994 2.277 ( -2.193 0.000 0.525) 2.255 2.277 ( 2.193 0.000 0.525) 2.255 2.305 ( -3.228 0.000 -1.080) 3.404 2.305 ( 3.228 0.000 -1.080) 3.404 2.351 ( -0.897 0.000 -1.261) 1.548 2.351 ( 0.897 0.000 -1.261) 1.548 2.513 ( -0.696 0.000 -1.617) 1.761 2.513 ( 0.696 0.000 -1.617) 1.761 2.568 ( -0.586 0.000 -0.196) 0.618 2.568 ( 0.586 0.000 -0.196) 0.618 2.617 ( -0.833 0.000 0.841) 1.184 2.617 ( 0.833 0.000 0.841) 1.184 2.650 ( -1.081 0.000 2.539) 2.760 2.650 ( 1.081 0.000 2.539) 2.760 2.696 ( -1.862 0.000 2.051) 2.771 2.696 ( 1.862 0.000 2.051) 2.771 2.708 ( -0.486 0.000 3.117) 3.154 2.708 ( 0.486 0.000 3.117) 3.154 2.810 ( -1.622 0.000 -2.236) 2.763 2.810 ( 1.622 0.000 -2.236) 2.763 2.837 ( -1.741 0.000 0.525) 1.818 2.837 ( 1.741 0.000 0.525) 1.818 2.963 ( -1.506 0.000 0.282) 1.532 2.963 ( 1.506 0.000 0.282) 1.532 2.964 ( -1.583 0.000 0.321) 1.615 2.964 ( 1.583 0.000 0.321) 1.615 3.021 ( -1.758 0.000 -0.168) 1.766 3.021 ( 1.758 0.000 -0.168) 1.766 3.033 ( -0.980 0.000 -1.157) 1.516 3.033 ( 0.980 0.000 -1.157) 1.516 3.076 ( -4.811 0.000 0.446) 4.832 3.076 ( 4.811 0.000 0.446) 4.832 3.084 ( -5.306 0.000 -0.102) 5.307 3.084 ( 5.306 0.000 -0.102) 5.307 3.111 ( -2.095 0.000 2.661) 3.387 3.111 ( 2.095 0.000 2.661) 3.387 3.152 ( -0.870 0.000 -0.615) 1.065 3.152 ( 0.870 0.000 -0.615) 1.065 3.247 ( -0.848 0.000 0.461) 0.966 3.247 ( 0.848 0.000 0.461) 0.966 3.297 ( -0.515 0.000 0.563) 0.763 3.297 ( 0.515 0.000 0.563) 0.763 3.309 ( -2.062 0.000 1.171) 2.371 3.309 ( 2.062 0.000 1.171) 2.371 3.357 ( -2.112 0.000 -0.724) 2.232 3.357 ( 2.112 0.000 -0.724) 2.232 3.365 ( -1.428 0.000 -0.353) 1.471 3.365 ( 1.428 0.000 -0.353) 1.471 3.397 ( -1.471 0.000 -4.095) 4.351 3.397 ( 1.471 0.000 -4.095) 4.351 3.463 ( -0.391 0.000 -0.217) 0.447 3.463 ( 0.391 0.000 -0.217) 0.447 3.473 ( -1.033 0.000 -0.960) 1.410 3.473 ( 1.033 0.000 -0.960) 1.410 3.547 ( -0.773 0.000 1.013) 1.274 3.547 ( 0.773 0.000 1.013) 1.274 3.584 ( -0.627 0.000 -0.965) 1.151 3.584 ( 0.627 0.000 -0.965) 1.151 3.585 ( -0.266 0.000 0.001) 0.266 3.585 ( 0.266 0.000 0.001) 0.266 3.680 ( -1.900 0.000 1.332) 2.321 3.680 ( 1.900 0.000 1.332) 2.321 3.689 ( -0.642 0.000 0.004) 0.642 3.689 ( 0.642 0.000 0.004) 0.642 3.707 ( -1.434 0.000 -0.479) 1.512 3.707 ( 1.434 0.000 -0.479) 1.512 3.759 ( -2.246 0.000 0.508) 2.303 3.759 ( 2.246 0.000 0.508) 2.303 3.790 ( -1.581 0.000 1.043) 1.894 3.790 ( 1.581 0.000 1.043) 1.894 3.855 ( -0.466 0.000 1.523) 1.592 3.855 ( 0.466 0.000 1.523) 1.592 3.878 ( -0.083 0.000 0.069) 0.108 3.878 ( 0.083 0.000 0.069) 0.108 3.910 ( -0.163 0.000 -0.081) 0.182 3.910 ( 0.163 0.000 -0.081) 0.182 3.946 ( -1.420 0.000 0.563) 1.527 3.946 ( 1.420 0.000 0.563) 1.527 4.018 ( -0.072 0.000 0.141) 0.158 4.018 ( 0.072 0.000 0.141) 0.158 4.064 ( -1.482 0.000 -0.583) 1.592 4.064 ( 1.482 0.000 -0.583) 1.592 4.135 ( -4.488 0.000 1.244) 4.657 4.135 ( 4.488 0.000 1.244) 4.657 4.160 ( -2.523 0.000 -0.525) 2.577 4.160 ( 2.523 0.000 -0.525) 2.577 4.223 ( -1.119 0.000 -0.423) 1.196 4.223 ( 1.119 0.000 -0.423) 1.196 4.278 ( -0.544 0.000 -0.115) 0.556 4.278 ( 0.544 0.000 -0.115) 0.556 4.285 ( -0.184 0.000 2.495) 2.502 4.285 ( 0.184 0.000 2.495) 2.502 4.349 ( -0.328 0.000 -0.465) 0.569 4.349 ( 0.328 0.000 -0.465) 0.569 4.417 ( -0.594 0.000 -4.855) 4.891 4.417 ( 0.594 0.000 -4.855) 4.891 4.524 ( -1.868 0.000 -3.682) 4.128 4.524 ( 1.868 0.000 -3.682) 4.128 4.624 ( -0.921 0.000 2.754) 2.904 4.624 ( 0.921 0.000 2.754) 2.904 4.701 ( -1.840 0.000 0.908) 2.052 4.701 ( 1.840 0.000 0.908) 2.052 4.748 ( -1.202 0.000 -1.242) 1.728 4.748 ( 1.202 0.000 -1.242) 1.728 4.770 ( -0.840 0.000 0.853) 1.197 4.770 ( 0.840 0.000 0.853) 1.197 4.793 ( -0.385 0.000 -0.650) 0.756 4.793 ( 0.385 0.000 -0.650) 0.756 4.869 ( -0.170 0.000 -0.078) 0.187 4.869 ( 0.170 0.000 -0.078) 0.187 5.212 ( -2.149 0.000 1.299) 2.511 5.212 ( 2.149 0.000 1.299) 2.511 5.271 ( -0.745 0.000 -1.393) 1.579 5.271 ( 0.745 0.000 -1.393) 1.579 5.565 ( -0.384 0.000 0.451) 0.592 5.565 ( 0.384 0.000 0.451) 0.592 5.659 ( -0.209 0.000 0.392) 0.444 5.659 ( 0.209 0.000 0.392) 0.444 13.195 ( -0.509 0.000 0.058) 0.512 13.195 ( 0.509 0.000 0.058) 0.512 13.295 ( -0.785 0.000 -0.076) 0.789 13.295 ( 0.785 0.000 -0.076) 0.789 13.577 ( -1.523 0.000 1.907) 2.441 13.577 ( 1.523 0.000 1.907) 2.441 13.721 ( -0.694 0.000 -3.350) 3.421 13.721 ( 0.694 0.000 -3.350) 3.421 15.692 ( -1.982 0.000 7.991) 8.233 15.692 ( 1.982 0.000 7.991) 8.233 15.848 ( -6.802 0.000 -6.174) 9.186 15.848 ( 6.802 0.000 -6.174) 9.186 15.939 ( -0.090 0.000 0.016) 0.091 15.939 ( 0.090 0.000 0.016) 0.091 15.997 ( -0.047 0.000 -0.015) 0.050 15.997 ( 0.047 0.000 -0.015) 0.050 16.781 ( -0.187 0.000 0.213) 0.283 16.781 ( 0.187 0.000 0.213) 0.283 16.826 ( -0.779 0.000 -0.120) 0.788 16.826 ( 0.779 0.000 -0.120) 0.788 31.963 ( -0.150 0.000 0.018) 0.151 31.963 ( 0.150 0.000 0.018) 0.151 31.994 ( -0.113 0.000 0.023) 0.116 31.994 ( 0.113 0.000 0.023) 0.116 ======================= Grid point 30 (13/18) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 14.524 7.891) 16.529 0.546 ( 0.000 4.962 18.445) 19.100 0.643 ( 0.000 11.392 -5.123) 12.491 0.730 ( 0.000 18.495 2.379) 18.648 0.738 ( 0.000 21.050 -4.596) 21.545 0.881 ( 0.000 0.292 -3.245) 3.258 0.903 ( 0.000 4.225 2.603) 4.962 0.942 ( 0.000 1.980 -3.309) 3.856 1.016 ( 0.000 3.546 7.639) 8.422 1.136 ( 0.000 -1.849 0.011) 1.849 1.216 ( 0.000 -0.116 -2.424) 2.426 1.223 ( 0.000 -1.555 -4.529) 4.788 1.248 ( 0.000 0.225 6.091) 6.095 1.317 ( 0.000 -4.532 1.848) 4.894 1.367 ( 0.000 0.034 -1.240) 1.240 1.397 ( 0.000 -3.468 -5.374) 6.395 1.426 ( 0.000 -0.466 -2.142) 2.192 1.450 ( 0.000 -1.210 -2.804) 3.054 1.504 ( 0.000 5.639 -1.039) 5.734 1.520 ( 0.000 -0.266 -3.273) 3.284 1.556 ( 0.000 2.847 -1.128) 3.063 1.581 ( 0.000 1.544 -1.882) 2.434 1.586 ( 0.000 -0.002 2.320) 2.320 1.634 ( 0.000 -0.282 -1.865) 1.886 1.720 ( 0.000 -1.447 1.489) 2.076 1.738 ( 0.000 0.875 2.984) 3.110 1.751 ( 0.000 -0.437 -0.542) 0.696 1.770 ( 0.000 -1.231 1.103) 1.653 1.793 ( 0.000 -1.615 -0.227) 1.631 1.798 ( 0.000 1.037 0.453) 1.132 1.800 ( 0.000 2.025 -0.667) 2.132 1.811 ( 0.000 -0.717 -1.792) 1.930 1.831 ( 0.000 -4.419 0.999) 4.530 1.843 ( 0.000 -2.257 -1.035) 2.482 1.916 ( 0.000 2.893 2.349) 3.727 1.929 ( 0.000 0.034 1.106) 1.107 1.929 ( 0.000 4.532 0.208) 4.537 1.962 ( 0.000 -1.821 0.780) 1.981 1.971 ( 0.000 -2.995 -1.841) 3.516 1.984 ( 0.000 1.270 -1.687) 2.111 2.057 ( 0.000 2.656 -0.310) 2.674 2.069 ( 0.000 3.378 -1.346) 3.636 2.080 ( 0.000 3.570 -0.704) 3.639 2.084 ( 0.000 1.992 -1.642) 2.582 2.102 ( 0.000 1.091 -0.490) 1.196 2.105 ( 0.000 0.091 -1.245) 1.248 2.204 ( 0.000 2.967 2.376) 3.801 2.209 ( 0.000 0.833 0.976) 1.283 2.263 ( 0.000 -0.333 0.104) 0.349 2.276 ( 0.000 2.202 -0.233) 2.215 2.293 ( 0.000 1.071 0.300) 1.113 2.295 ( 0.000 1.493 -0.742) 1.667 2.332 ( 0.000 -1.499 -0.883) 1.740 2.346 ( 0.000 -0.385 -1.046) 1.114 2.445 ( 0.000 1.888 0.700) 2.014 2.452 ( 0.000 0.824 0.864) 1.194 2.476 ( 0.000 -1.807 -1.717) 2.492 2.477 ( 0.000 -2.786 -1.863) 3.352 2.504 ( 0.000 3.060 2.203) 3.770 2.558 ( 0.000 1.209 -2.603) 2.870 2.573 ( 0.000 0.275 1.708) 1.730 2.587 ( 0.000 -1.741 0.198) 1.752 2.619 ( 0.000 0.418 0.859) 0.955 2.621 ( 0.000 -0.636 -0.238) 0.680 2.681 ( 0.000 1.694 1.118) 2.030 2.686 ( 0.000 0.987 1.976) 2.209 2.728 ( 0.000 0.257 3.638) 3.647 2.734 ( 0.000 0.308 1.848) 1.873 2.744 ( 0.000 2.434 1.082) 2.664 2.749 ( 0.000 0.106 1.786) 1.789 2.756 ( 0.000 2.153 2.066) 2.984 2.815 ( 0.000 -0.699 -2.118) 2.230 2.867 ( 0.000 0.981 -1.601) 1.878 2.897 ( 0.000 -1.243 -3.408) 3.627 2.962 ( 0.000 -0.084 1.978) 1.980 2.987 ( 0.000 -1.258 1.925) 2.299 3.003 ( 0.000 1.512 -1.746) 2.310 3.022 ( 0.000 -1.872 1.537) 2.422 3.039 ( 0.000 -0.279 -0.858) 0.903 3.043 ( 0.000 -0.850 1.750) 1.946 3.071 ( 0.000 1.099 -1.351) 1.742 3.087 ( 0.000 -1.982 -2.246) 2.995 3.109 ( 0.000 1.613 -0.015) 1.613 3.114 ( 0.000 3.274 0.281) 3.286 3.132 ( 0.000 1.314 0.343) 1.358 3.140 ( 0.000 2.278 -0.085) 2.279 3.198 ( 0.000 1.485 0.929) 1.752 3.225 ( 0.000 0.107 2.323) 2.325 3.234 ( 0.000 0.674 -2.361) 2.455 3.249 ( 0.000 0.714 -0.533) 0.891 3.264 ( 0.000 2.457 1.510) 2.884 3.301 ( 0.000 0.894 0.098) 0.899 3.307 ( 0.000 0.398 -0.325) 0.514 3.330 ( 0.000 -0.029 -1.884) 1.885 3.345 ( 0.000 -2.139 0.324) 2.164 3.360 ( 0.000 -3.209 -0.007) 3.209 3.371 ( 0.000 -1.290 1.114) 1.704 3.379 ( 0.000 -1.654 -0.171) 1.663 3.379 ( 0.000 -1.601 -0.081) 1.603 3.399 ( 0.000 0.953 -0.318) 1.005 3.413 ( 0.000 -1.484 -1.955) 2.454 3.423 ( 0.000 -1.645 -0.341) 1.680 3.440 ( 0.000 1.497 0.049) 1.498 3.470 ( 0.000 -2.195 -1.500) 2.659 3.504 ( 0.000 -0.847 1.273) 1.529 3.537 ( 0.000 -2.920 -1.975) 3.525 3.550 ( 0.000 0.455 0.548) 0.713 3.559 ( 0.000 -0.135 0.447) 0.467 3.587 ( 0.000 2.180 1.704) 2.767 3.601 ( 0.000 0.409 1.127) 1.199 3.606 ( 0.000 1.525 -0.156) 1.533 3.652 ( 0.000 1.680 -3.284) 3.688 3.683 ( 0.000 -3.343 0.327) 3.358 3.697 ( 0.000 -1.401 -0.738) 1.584 3.709 ( 0.000 -1.254 1.406) 1.884 3.729 ( 0.000 -1.779 -0.698) 1.912 3.730 ( 0.000 -3.420 0.921) 3.541 3.737 ( 0.000 -1.372 -0.005) 1.372 3.790 ( 0.000 -0.843 2.981) 3.098 3.811 ( 0.000 2.053 -0.254) 2.069 3.826 ( 0.000 5.226 -0.417) 5.243 3.828 ( 0.000 -2.107 0.508) 2.167 3.843 ( 0.000 -2.581 1.567) 3.019 3.879 ( 0.000 0.174 -0.932) 0.948 3.912 ( 0.000 1.721 0.845) 1.917 3.917 ( 0.000 1.392 0.720) 1.567 3.967 ( 0.000 1.112 -0.016) 1.113 3.989 ( 0.000 2.593 -0.098) 2.595 3.996 ( 0.000 4.744 -0.929) 4.834 4.016 ( 0.000 -0.953 -2.338) 2.525 4.017 ( 0.000 2.172 0.972) 2.380 4.035 ( 0.000 0.302 -1.525) 1.554 4.071 ( 0.000 0.094 3.402) 3.403 4.084 ( 0.000 -3.996 1.849) 4.403 4.113 ( 0.000 -5.280 -0.436) 5.298 4.120 ( 0.000 -1.284 -1.138) 1.716 4.212 ( 0.000 -1.936 -1.510) 2.455 4.220 ( 0.000 -2.734 -0.563) 2.791 4.244 ( 0.000 -0.520 2.449) 2.504 4.269 ( 0.000 -1.729 1.375) 2.209 4.279 ( 0.000 -1.131 -1.247) 1.684 4.305 ( 0.000 -3.264 -0.510) 3.303 4.313 ( 0.000 -2.496 0.657) 2.581 4.339 ( 0.000 -2.045 -1.041) 2.295 4.440 ( 0.000 4.442 0.455) 4.466 4.474 ( 0.000 1.972 -2.160) 2.925 4.540 ( 0.000 2.285 0.904) 2.458 4.551 ( 0.000 -1.027 2.291) 2.511 4.565 ( 0.000 1.795 -3.022) 3.515 4.594 ( 0.000 -3.854 -0.422) 3.877 4.599 ( 0.000 -1.112 0.071) 1.114 4.668 ( 0.000 1.148 -6.098) 6.205 4.727 ( 0.000 -2.222 1.466) 2.662 4.738 ( 0.000 -3.532 -0.285) 3.544 4.763 ( 0.000 -0.875 0.070) 0.878 4.774 ( 0.000 -6.290 -1.021) 6.372 4.807 ( 0.000 -1.356 0.905) 1.630 4.844 ( 0.000 1.944 -2.610) 3.255 4.860 ( 0.000 4.716 3.057) 5.620 4.929 ( 0.000 5.315 -4.346) 6.866 5.208 ( 0.000 6.544 -0.375) 6.554 5.254 ( 0.000 2.329 -2.812) 3.651 5.297 ( 0.000 -0.011 -0.306) 0.306 5.308 ( 0.000 -0.367 -1.026) 1.089 5.600 ( 0.000 1.700 -0.438) 1.756 5.604 ( 0.000 2.020 -0.775) 2.163 5.670 ( 0.000 1.732 1.834) 2.523 5.679 ( 0.000 1.391 0.916) 1.666 13.245 ( 0.000 10.704 1.884) 10.869 13.341 ( 0.000 9.463 -7.954) 12.361 13.436 ( 0.000 2.047 0.414) 2.088 13.440 ( 0.000 5.467 -0.494) 5.490 13.521 ( 0.000 3.325 0.473) 3.358 13.570 ( 0.000 3.040 -4.730) 5.623 13.602 ( 0.000 -0.386 0.097) 0.398 13.629 ( 0.000 -2.678 -1.047) 2.875 15.676 ( 0.000 1.661 0.212) 1.675 15.679 ( 0.000 -0.837 -0.069) 0.839 15.831 ( 0.000 -11.112 11.532) 16.014 15.929 ( 0.000 -3.758 -0.855) 3.854 15.972 ( 0.000 -0.151 0.332) 0.365 15.974 ( 0.000 -0.066 -0.030) 0.073 15.975 ( 0.000 0.030 -0.023) 0.038 15.996 ( 0.000 -2.065 -1.402) 2.496 16.781 ( 0.000 0.238 0.151) 0.282 16.786 ( 0.000 -0.101 -0.334) 0.349 16.830 ( 0.000 -2.444 2.401) 3.426 16.874 ( 0.000 -2.792 -1.730) 3.284 31.965 ( 0.000 -0.101 0.494) 0.504 31.975 ( 0.000 -0.325 -0.240) 0.404 31.978 ( 0.000 -0.145 -0.059) 0.156 31.981 ( 0.000 -0.217 -0.197) 0.293 ======================= Grid point 31 (14/18) ======================= q-point: ( 0.25 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 6.543 7.580 6.110) 11.731 0.587 ( 3.306 4.518 -0.841) 5.661 0.607 ( 4.608 4.434 8.776) 10.858 0.839 ( 2.527 3.106 -4.810) 6.258 0.900 ( 2.666 2.251 -1.791) 3.922 0.909 ( 3.941 0.720 -1.054) 4.143 0.958 ( -0.057 5.045 8.080) 9.526 1.020 ( 10.032 14.108 4.026) 17.773 1.099 ( -1.769 1.797 1.997) 3.217 1.121 ( 1.216 6.324 -2.211) 6.809 1.178 ( -2.867 0.993 2.564) 3.972 1.192 ( -3.416 1.855 -4.258) 5.765 1.195 ( 0.875 7.479 -0.786) 7.571 1.267 ( -6.406 -1.463 -4.392) 7.904 1.284 ( -7.326 -0.154 1.443) 7.468 1.309 ( -5.863 -4.655 1.320) 7.601 1.353 ( -1.776 -2.049 1.374) 3.040 1.412 ( -4.302 1.935 -0.158) 4.720 1.431 ( -3.860 0.271 -1.396) 4.114 1.456 ( -2.509 -4.956 -2.489) 6.087 1.480 ( -1.012 -2.867 -4.696) 5.594 1.489 ( -5.174 -3.952 -2.497) 6.973 1.554 ( -3.736 0.287 -0.609) 3.796 1.567 ( -0.879 -0.035 -1.996) 2.181 1.639 ( -3.232 -1.916 1.162) 3.933 1.659 ( -2.652 -3.001 -0.381) 4.022 1.728 ( -1.024 3.237 0.609) 3.449 1.736 ( -0.846 5.002 -0.499) 5.097 1.765 ( -1.392 -0.005 1.691) 2.191 1.794 ( -3.508 2.618 1.790) 4.729 1.799 ( -0.853 -0.024 0.868) 1.218 1.822 ( -4.064 4.516 1.290) 6.211 1.862 ( 0.955 1.255 -0.317) 1.609 1.884 ( 1.540 0.000 -2.029) 2.547 1.939 ( 0.066 2.648 0.755) 2.755 1.949 ( -1.257 0.092 0.141) 1.268 1.987 ( 0.591 -1.084 0.320) 1.275 2.001 ( 0.484 -0.535 -0.677) 0.989 2.026 ( 1.675 0.181 0.736) 1.839 2.043 ( -1.177 1.513 0.541) 1.992 2.053 ( 1.204 0.391 -1.283) 1.803 2.066 ( 2.675 0.828 -1.694) 3.272 2.077 ( 1.974 0.733 0.032) 2.106 2.104 ( 0.844 2.936 0.216) 3.063 2.106 ( 0.656 0.479 -1.514) 1.718 2.119 ( 1.932 1.003 -0.707) 2.289 2.160 ( -0.943 1.585 0.843) 2.028 2.197 ( -1.304 2.702 -1.064) 3.184 2.207 ( 0.758 2.782 1.805) 3.402 2.256 ( -1.023 1.447 -1.441) 2.284 2.285 ( -1.187 -0.872 0.489) 1.553 2.307 ( 0.147 3.336 -1.592) 3.699 2.319 ( -0.059 2.546 -0.125) 2.549 2.331 ( -0.532 -2.250 -1.593) 2.807 2.424 ( -2.301 5.289 0.017) 5.768 2.431 ( -1.659 3.827 -0.239) 4.178 2.499 ( 2.895 -1.715 0.700) 3.437 2.527 ( 2.330 0.252 -1.148) 2.609 2.551 ( 1.536 -0.155 0.388) 1.592 2.562 ( 0.610 2.391 -0.023) 2.467 2.600 ( 2.358 -0.205 0.470) 2.413 2.610 ( 1.097 0.240 2.187) 2.458 2.614 ( 0.799 -0.348 -1.098) 1.402 2.644 ( 1.043 -0.957 0.647) 1.557 2.692 ( 0.815 1.366 1.489) 2.178 2.702 ( 2.357 0.088 0.710) 2.463 2.710 ( -0.788 1.884 0.969) 2.261 2.721 ( -0.010 1.408 2.161) 2.579 2.737 ( 0.183 0.912 2.268) 2.452 2.765 ( 2.321 -1.047 4.106) 4.831 2.814 ( 2.147 -0.908 -0.702) 2.434 2.818 ( 0.545 -1.255 -2.355) 2.724 2.881 ( 0.908 -0.768 -1.039) 1.579 2.890 ( 0.298 -1.591 -1.850) 2.458 2.944 ( 0.494 -0.603 2.584) 2.699 2.975 ( -0.701 -1.732 0.936) 2.090 3.000 ( -1.794 -1.191 0.748) 2.280 3.011 ( 0.792 0.200 -0.073) 0.820 3.026 ( -0.630 0.005 -0.937) 1.129 3.033 ( -0.566 0.545 -2.158) 2.297 3.052 ( -0.481 -1.444 1.666) 2.257 3.079 ( -1.221 0.168 -0.975) 1.571 3.095 ( 1.126 2.131 1.144) 2.668 3.122 ( 0.244 2.419 -0.399) 2.463 3.145 ( -0.561 0.830 1.300) 1.642 3.171 ( -1.309 0.016 -0.676) 1.473 3.199 ( -0.911 0.002 0.942) 1.311 3.227 ( 0.949 -1.346 -0.169) 1.655 3.238 ( -2.946 0.018 0.023) 2.947 3.255 ( -2.782 0.735 0.183) 2.884 3.270 ( -1.504 -0.153 0.278) 1.537 3.278 ( 0.238 -1.283 -0.358) 1.353 3.312 ( 1.037 0.591 1.167) 1.670 3.324 ( 0.484 0.170 -0.708) 0.875 3.341 ( 0.034 0.622 -0.873) 1.073 3.356 ( -0.651 0.183 0.223) 0.712 3.362 ( -0.583 -0.113 -0.490) 0.770 3.379 ( 0.882 -2.284 -1.351) 2.796 3.395 ( 0.889 0.398 -0.021) 0.974 3.407 ( 0.916 -0.244 -1.231) 1.554 3.421 ( 2.096 1.306 -1.059) 2.687 3.439 ( 0.931 -0.637 -1.827) 2.147 3.474 ( 1.329 -0.607 1.416) 2.034 3.498 ( -0.122 -0.284 -0.317) 0.443 3.512 ( -0.213 -2.845 0.843) 2.975 3.524 ( 1.437 -1.786 0.033) 2.293 3.536 ( 1.104 -0.676 -0.344) 1.340 3.548 ( 1.014 -2.221 -0.886) 2.598 3.599 ( -1.268 1.609 -0.061) 2.049 3.603 ( 0.181 -1.203 0.069) 1.219 3.619 ( 0.448 1.369 0.052) 1.441 3.639 ( 1.026 -1.042 -0.749) 1.642 3.677 ( 0.529 0.659 0.521) 0.993 3.700 ( 0.309 -0.538 -0.436) 0.758 3.718 ( 0.558 0.761 0.190) 0.963 3.724 ( -0.109 0.072 -0.083) 0.155 3.746 ( -2.037 1.445 0.831) 2.632 3.767 ( -0.942 1.672 -0.365) 1.954 3.782 ( 2.554 -0.578 2.528) 3.640 3.797 ( -1.993 -1.995 0.430) 2.853 3.806 ( 1.135 -2.079 0.679) 2.464 3.828 ( 0.689 -1.928 0.359) 2.079 3.838 ( -0.655 -0.896 0.005) 1.110 3.867 ( 2.346 -1.119 -0.383) 2.627 3.940 ( 2.037 2.459 0.714) 3.272 3.949 ( 1.511 1.713 -0.132) 2.287 3.962 ( -0.827 0.947 0.401) 1.319 3.973 ( -1.624 1.118 -0.322) 1.997 4.011 ( 1.042 -0.548 1.837) 2.182 4.021 ( -0.407 -0.069 -0.481) 0.634 4.046 ( 0.017 -4.002 1.891) 4.427 4.060 ( 1.592 4.252 0.851) 4.619 4.082 ( 2.467 4.221 -0.486) 4.913 4.128 ( 0.634 -1.679 -3.047) 3.537 4.143 ( 2.345 -2.556 2.675) 4.381 4.159 ( -0.165 -1.531 0.860) 1.764 4.199 ( -0.190 -3.916 -1.065) 4.063 4.209 ( -0.949 -0.820 -0.274) 1.284 4.218 ( 1.530 -2.781 0.884) 3.295 4.264 ( -2.649 -2.233 0.835) 3.563 4.274 ( -1.141 -1.971 2.460) 3.352 4.284 ( -1.727 -2.158 -2.211) 3.540 4.314 ( 0.445 -4.717 -2.984) 5.600 4.333 ( 1.202 -2.882 -1.479) 3.456 4.427 ( -0.342 5.105 -0.150) 5.119 4.471 ( -1.740 3.653 -3.578) 5.402 4.508 ( -0.145 -2.839 1.407) 3.172 4.528 ( -1.086 -3.326 -0.141) 3.501 4.558 ( 0.459 2.560 -1.173) 2.853 4.585 ( 0.260 1.067 -3.085) 3.274 4.667 ( 2.302 -2.044 0.732) 3.165 4.695 ( -0.019 -3.224 -0.537) 3.269 4.716 ( 0.569 -2.476 -0.260) 2.554 4.724 ( -0.547 -3.193 -0.602) 3.295 4.765 ( 0.382 -0.405 0.182) 0.585 4.786 ( 0.172 -3.996 -1.624) 4.317 4.820 ( 0.961 -0.203 0.937) 1.357 4.842 ( 0.274 2.691 -0.714) 2.798 4.871 ( 0.239 4.406 2.246) 4.951 4.913 ( -1.279 5.633 -1.607) 5.996 5.215 ( 1.029 4.467 1.453) 4.809 5.262 ( 0.225 2.165 -2.280) 3.152 5.280 ( -1.043 0.368 0.397) 1.175 5.297 ( -0.963 0.018 -1.047) 1.423 5.587 ( -0.520 1.976 0.129) 2.047 5.594 ( -0.340 1.972 -0.482) 2.058 5.668 ( -0.341 1.025 1.138) 1.569 5.672 ( -0.581 0.762 0.748) 1.215 13.238 ( 0.390 7.367 0.366) 7.386 13.259 ( -2.170 7.894 -1.726) 8.366 13.385 ( -3.545 2.650 0.569) 4.462 13.401 ( -4.052 2.406 -0.837) 4.786 13.544 ( 2.541 1.613 3.263) 4.439 13.604 ( -0.118 0.900 -0.152) 0.921 13.663 ( 3.147 -1.163 -1.599) 3.716 13.692 ( 3.682 0.931 -5.847) 6.972 15.680 ( 0.298 1.345 1.790) 2.259 15.715 ( 3.068 -1.210 -1.282) 3.538 15.743 ( -3.937 -3.515 11.914) 13.031 15.910 ( -2.445 -4.530 -3.374) 6.155 15.955 ( -0.614 0.535 0.054) 0.816 15.974 ( -1.705 -0.947 -2.351) 3.055 15.987 ( 0.206 -0.339 -0.243) 0.465 15.987 ( 0.468 -0.233 -0.123) 0.537 16.780 ( -0.053 0.151 0.172) 0.235 16.784 ( -0.170 -0.084 -0.164) 0.251 16.818 ( -0.589 -1.162 1.373) 1.892 16.846 ( -1.827 -1.700 -1.190) 2.765 31.963 ( -0.088 0.022 0.299) 0.312 31.969 ( -0.335 0.014 -0.269) 0.430 31.983 ( 0.358 -0.445 0.208) 0.608 31.988 ( 0.246 -0.400 -0.206) 0.512 ======================= Grid point 32 (15/18) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -6.172 -1.254 1.435) 6.460 0.693 ( 6.172 -1.254 1.435) 6.460 0.770 ( -8.468 0.062 4.255) 9.477 0.770 ( 8.468 0.062 4.255) 9.477 0.899 ( -1.282 0.756 0.507) 1.572 0.899 ( 1.282 0.756 0.507) 1.572 0.995 ( -3.983 -0.766 -2.965) 5.024 0.995 ( 3.983 -0.766 -2.965) 5.024 1.036 ( -1.682 3.060 0.852) 3.594 1.036 ( 1.682 3.060 0.852) 3.594 1.075 ( -1.094 1.533 2.630) 3.235 1.075 ( 1.094 1.533 2.630) 3.235 1.240 ( -1.139 -1.953 -3.211) 3.927 1.240 ( 1.139 -1.953 -3.211) 3.927 1.316 ( -2.084 2.226 1.668) 3.475 1.316 ( 2.084 2.226 1.668) 3.475 1.375 ( -1.726 2.318 -1.269) 3.156 1.375 ( 1.726 2.318 -1.269) 3.156 1.409 ( -1.656 0.812 -0.207) 1.856 1.409 ( 1.656 0.812 -0.207) 1.856 1.468 ( -2.363 0.887 -3.751) 4.522 1.468 ( 2.363 0.887 -3.751) 4.522 1.559 ( -6.327 3.127 0.749) 7.098 1.559 ( 6.327 3.127 0.749) 7.098 1.582 ( -5.440 3.745 -0.213) 6.608 1.582 ( 5.440 3.745 -0.213) 6.608 1.677 ( -0.810 -1.822 1.288) 2.373 1.677 ( 0.810 -1.822 1.288) 2.373 1.745 ( -0.662 6.184 -0.486) 6.238 1.745 ( 0.662 6.184 -0.486) 6.238 1.766 ( -1.132 -1.669 0.011) 2.017 1.766 ( 1.132 -1.669 0.011) 2.017 1.892 ( -1.054 0.700 -0.449) 1.342 1.892 ( 1.054 0.700 -0.449) 1.342 1.899 ( -1.316 0.462 -0.372) 1.443 1.899 ( 1.316 0.462 -0.372) 1.443 1.992 ( -0.231 2.269 2.247) 3.201 1.992 ( 0.231 2.269 2.247) 3.201 2.042 ( -0.552 0.167 -0.555) 0.801 2.042 ( 0.552 0.167 -0.555) 0.801 2.075 ( -1.604 3.146 0.783) 3.617 2.075 ( 1.604 3.146 0.783) 3.617 2.100 ( -0.230 0.905 0.322) 0.987 2.100 ( 0.230 0.905 0.322) 0.987 2.136 ( -0.648 0.808 -1.550) 1.865 2.136 ( 0.648 0.808 -1.550) 1.865 2.184 ( -1.478 -1.454 0.222) 2.085 2.184 ( 1.478 -1.454 0.222) 2.085 2.206 ( -1.331 0.750 -1.505) 2.145 2.206 ( 1.331 0.750 -1.505) 2.145 2.318 ( -0.755 2.718 0.611) 2.886 2.318 ( 0.755 2.718 0.611) 2.886 2.348 ( -0.498 1.277 -2.161) 2.559 2.348 ( 0.498 1.277 -2.161) 2.559 2.396 ( -0.153 6.087 -0.896) 6.154 2.396 ( 0.153 6.087 -0.896) 6.154 2.534 ( -0.118 1.826 -1.333) 2.264 2.534 ( 0.118 1.826 -1.333) 2.264 2.564 ( -0.718 0.458 -0.252) 0.888 2.564 ( 0.718 0.458 -0.252) 0.888 2.633 ( -0.662 0.262 1.430) 1.597 2.633 ( 0.662 0.262 1.430) 1.597 2.659 ( -2.532 1.209 1.562) 3.212 2.659 ( 2.532 1.209 1.562) 3.212 2.684 ( -2.080 0.367 2.829) 3.531 2.684 ( 2.080 0.367 2.829) 3.531 2.727 ( -0.129 0.456 2.168) 2.219 2.727 ( 0.129 0.456 2.168) 2.219 2.792 ( -1.125 -1.634 -0.316) 2.009 2.792 ( 1.125 -1.634 -0.316) 2.009 2.832 ( -0.533 -0.356 -1.275) 1.427 2.832 ( 0.533 -0.356 -1.275) 1.427 2.918 ( -2.857 -3.649 0.180) 4.638 2.918 ( 2.857 -3.649 0.180) 4.638 2.937 ( -2.616 -3.701 -0.826) 4.607 2.937 ( 2.616 -3.701 -0.826) 4.607 3.007 ( -1.671 -0.866 2.408) 3.056 3.007 ( 1.671 -0.866 2.408) 3.056 3.042 ( -1.342 -1.234 0.162) 1.830 3.042 ( 1.342 -1.234 0.162) 1.830 3.070 ( -2.606 0.809 -1.034) 2.918 3.070 ( 2.606 0.809 -1.034) 2.918 3.095 ( -2.700 1.839 -0.735) 3.349 3.095 ( 2.700 1.839 -0.735) 3.349 3.128 ( -0.339 1.242 0.419) 1.354 3.128 ( 0.339 1.242 0.419) 1.354 3.156 ( -0.817 1.247 0.485) 1.567 3.156 ( 0.817 1.247 0.485) 1.567 3.238 ( -1.415 -0.431 0.691) 1.633 3.238 ( 1.415 -0.431 0.691) 1.633 3.263 ( -0.618 -2.002 -0.282) 2.114 3.263 ( 0.618 -2.002 -0.282) 2.114 3.325 ( -0.258 -0.406 0.929) 1.046 3.325 ( 0.258 -0.406 0.929) 1.046 3.348 ( -0.351 -0.087 0.211) 0.419 3.348 ( 0.351 -0.087 0.211) 0.419 3.377 ( -0.849 1.218 -0.719) 1.649 3.377 ( 0.849 1.218 -0.719) 1.649 3.405 ( -0.656 0.811 -2.959) 3.137 3.405 ( 0.656 0.811 -2.959) 3.137 3.465 ( -1.039 -0.908 0.083) 1.382 3.465 ( 1.039 -0.908 0.083) 1.382 3.485 ( -2.157 1.073 -0.568) 2.475 3.485 ( 2.157 1.073 -0.568) 2.475 3.534 ( -1.652 -1.555 -0.122) 2.272 3.534 ( 1.652 -1.555 -0.122) 2.272 3.552 ( -0.725 -1.585 -0.694) 1.876 3.552 ( 0.725 -1.585 -0.694) 1.876 3.588 ( -1.356 0.238 0.243) 1.398 3.588 ( 1.356 0.238 0.243) 1.398 3.663 ( -1.921 -1.895 -0.141) 2.702 3.663 ( 1.921 -1.895 -0.141) 2.702 3.688 ( -2.054 -0.225 1.035) 2.311 3.688 ( 2.054 -0.225 1.035) 2.311 3.713 ( -0.547 1.252 0.243) 1.388 3.713 ( 0.547 1.252 0.243) 1.388 3.757 ( -0.932 -1.739 0.682) 2.088 3.757 ( 0.932 -1.739 0.682) 2.088 3.776 ( -1.144 -0.016 -0.299) 1.183 3.776 ( 1.144 -0.016 -0.299) 1.183 3.828 ( -0.560 -0.531 1.179) 1.409 3.828 ( 0.560 -0.531 1.179) 1.409 3.906 ( -2.511 -1.181 1.289) 3.060 3.906 ( 2.511 -1.181 1.289) 3.060 3.939 ( -0.463 1.474 1.219) 1.968 3.939 ( 0.463 1.474 1.219) 1.968 3.950 ( -1.802 3.866 0.938) 4.368 3.950 ( 1.802 3.866 0.938) 4.368 4.033 ( -0.710 -2.235 -0.345) 2.370 4.033 ( 0.710 -2.235 -0.345) 2.370 4.053 ( -2.803 -1.475 -2.205) 3.860 4.053 ( 2.803 -1.475 -2.205) 3.860 4.124 ( -2.398 -0.173 0.839) 2.546 4.124 ( 2.398 -0.173 0.839) 2.546 4.147 ( -2.497 0.630 -0.725) 2.676 4.147 ( 2.497 0.630 -0.725) 2.676 4.194 ( -0.577 -1.460 0.674) 1.709 4.194 ( 0.577 -1.460 0.674) 1.709 4.234 ( -1.141 -2.803 1.002) 3.188 4.234 ( 1.141 -2.803 1.002) 3.188 4.268 ( -0.547 -2.326 0.838) 2.532 4.268 ( 0.547 -2.326 0.838) 2.532 4.333 ( -0.928 -3.454 -2.106) 4.151 4.333 ( 0.928 -3.454 -2.106) 4.151 4.443 ( -1.105 3.088 -3.052) 4.480 4.443 ( 1.105 3.088 -3.052) 4.480 4.513 ( -0.466 -2.175 -0.152) 2.230 4.513 ( 0.466 -2.175 -0.152) 2.230 4.574 ( -0.935 1.262 -2.488) 2.943 4.574 ( 0.935 1.262 -2.488) 2.943 4.690 ( -0.324 -4.014 0.666) 4.082 4.690 ( 0.324 -4.014 0.666) 4.082 4.724 ( -0.504 -2.312 -0.321) 2.388 4.724 ( 0.504 -2.312 -0.321) 2.388 4.780 ( -0.607 -2.192 -0.686) 2.375 4.780 ( 0.607 -2.192 -0.686) 2.375 4.842 ( -0.814 2.883 1.324) 3.275 4.842 ( 0.814 2.883 1.324) 3.275 4.881 ( -1.286 4.390 0.461) 4.598 4.881 ( 1.286 4.390 0.461) 4.598 5.247 ( -1.435 2.517 1.102) 3.100 5.247 ( 1.435 2.517 1.102) 3.100 5.275 ( -0.605 0.472 -0.869) 1.160 5.275 ( 0.605 0.472 -0.869) 1.160 5.588 ( -0.380 2.087 0.309) 2.144 5.588 ( 0.380 2.087 0.309) 2.144 5.662 ( -0.147 0.279 0.364) 0.481 5.662 ( 0.147 0.279 0.364) 0.481 13.263 ( -0.142 5.055 -0.148) 5.059 13.263 ( 0.142 5.055 -0.148) 5.059 13.323 ( -0.615 1.973 -0.162) 2.073 13.323 ( 0.615 1.973 -0.162) 2.073 13.588 ( -1.324 1.589 1.578) 2.601 13.588 ( 1.324 1.589 1.578) 2.601 13.716 ( -1.098 -0.263 -2.734) 2.958 13.716 ( 1.098 -0.263 -2.734) 2.958 15.692 ( -0.997 0.209 6.325) 6.407 15.692 ( 0.997 0.209 6.325) 6.407 15.812 ( -5.168 -2.917 -4.560) 7.484 15.812 ( 5.168 -2.917 -4.560) 7.484 15.950 ( -0.205 0.776 -0.159) 0.818 15.950 ( 0.205 0.776 -0.159) 0.818 15.993 ( -0.046 -0.419 -0.013) 0.422 15.993 ( 0.046 -0.419 -0.013) 0.422 16.781 ( -0.117 0.001 0.157) 0.196 16.781 ( 0.117 0.001 0.157) 0.196 16.817 ( -0.624 -0.830 -0.103) 1.043 16.817 ( 0.624 -0.830 -0.103) 1.043 31.963 ( -0.151 0.092 0.012) 0.177 31.963 ( 0.151 0.092 0.012) 0.177 31.989 ( -0.124 -0.495 0.012) 0.510 31.989 ( 0.124 -0.495 0.012) 0.510 ======================= Grid point 35 (16/18) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 7.155 13.661) 15.421 0.774 ( 0.000 4.904 3.048) 5.774 0.835 ( 0.000 5.545 -1.675) 5.792 0.844 ( 0.000 3.276 2.815) 4.320 0.875 ( 0.000 -0.097 -3.329) 3.330 0.883 ( 0.000 4.276 1.470) 4.521 1.037 ( 0.000 -0.146 2.364) 2.368 1.102 ( 0.000 -2.185 -1.201) 2.493 1.132 ( 0.000 -3.896 5.014) 6.350 1.163 ( 0.000 5.629 2.612) 6.205 1.176 ( 0.000 1.364 1.352) 1.920 1.238 ( 0.000 2.003 -4.825) 5.225 1.248 ( 0.000 -2.658 -4.778) 5.468 1.281 ( 0.000 5.757 -4.935) 7.582 1.298 ( 0.000 2.760 1.372) 3.082 1.363 ( 0.000 -4.053 -5.022) 6.453 1.405 ( 0.000 1.191 -2.531) 2.797 1.417 ( 0.000 6.123 -2.108) 6.475 1.563 ( 0.000 -2.379 3.234) 4.015 1.565 ( 0.000 -1.212 0.625) 1.364 1.600 ( 0.000 -3.291 2.393) 4.069 1.609 ( 0.000 -1.052 -2.909) 3.093 1.611 ( 0.000 0.488 -1.193) 1.288 1.624 ( 0.000 -0.908 -0.820) 1.224 1.657 ( 0.000 1.520 -0.239) 1.538 1.690 ( 0.000 -1.384 -2.229) 2.624 1.698 ( 0.000 0.644 1.287) 1.439 1.719 ( 0.000 -0.759 -0.631) 0.987 1.772 ( 0.000 0.010 1.263) 1.263 1.790 ( 0.000 -2.055 1.269) 2.415 1.820 ( 0.000 0.389 -1.984) 2.022 1.829 ( 0.000 0.339 -0.737) 0.811 1.849 ( 0.000 2.249 -0.288) 2.268 1.860 ( 0.000 1.369 -0.685) 1.531 1.911 ( 0.000 -1.957 0.364) 1.990 1.912 ( 0.000 -1.089 0.336) 1.140 1.957 ( 0.000 2.238 0.556) 2.306 1.994 ( 0.000 0.090 -2.932) 2.933 2.032 ( 0.000 5.749 2.854) 6.419 2.056 ( 0.000 1.734 0.449) 1.791 2.089 ( 0.000 1.848 -1.389) 2.312 2.089 ( 0.000 -1.600 -2.136) 2.669 2.117 ( 0.000 2.834 0.261) 2.846 2.138 ( 0.000 3.460 -1.283) 3.690 2.170 ( 0.000 5.065 1.022) 5.167 2.181 ( 0.000 4.998 0.201) 5.002 2.205 ( 0.000 -0.332 1.011) 1.064 2.236 ( 0.000 -0.753 0.647) 0.992 2.237 ( 0.000 -1.118 2.838) 3.050 2.275 ( 0.000 -4.228 2.262) 4.795 2.280 ( 0.000 -2.495 1.104) 2.729 2.286 ( 0.000 -3.241 0.067) 3.241 2.329 ( 0.000 2.905 -2.231) 3.662 2.330 ( 0.000 0.869 -0.736) 1.139 2.394 ( 0.000 -3.368 0.868) 3.479 2.413 ( 0.000 -3.938 -1.072) 4.082 2.421 ( 0.000 -1.673 -2.447) 2.964 2.422 ( 0.000 -1.860 -2.586) 3.186 2.594 ( 0.000 2.827 1.287) 3.106 2.601 ( 0.000 1.756 0.534) 1.835 2.613 ( 0.000 1.172 1.133) 1.630 2.633 ( 0.000 1.283 0.177) 1.295 2.641 ( 0.000 2.052 1.693) 2.660 2.646 ( 0.000 3.621 0.054) 3.621 2.686 ( 0.000 -3.228 2.712) 4.216 2.699 ( 0.000 1.780 2.773) 3.296 2.730 ( 0.000 -2.825 -0.310) 2.842 2.731 ( 0.000 1.183 0.501) 1.285 2.755 ( 0.000 1.104 0.961) 1.464 2.775 ( 0.000 1.284 -1.184) 1.747 2.812 ( 0.000 2.188 0.182) 2.195 2.819 ( 0.000 0.356 -0.934) 1.000 2.868 ( 0.000 -0.594 -0.819) 1.012 2.873 ( 0.000 0.119 -0.808) 0.817 2.936 ( 0.000 -0.730 1.679) 1.831 2.958 ( 0.000 -0.746 1.076) 1.309 2.960 ( 0.000 -2.285 0.352) 2.312 2.985 ( 0.000 -2.908 -1.418) 3.235 3.041 ( 0.000 0.088 -0.485) 0.492 3.043 ( 0.000 -0.542 -0.759) 0.932 3.052 ( 0.000 1.002 2.025) 2.260 3.075 ( 0.000 -0.889 0.406) 0.978 3.126 ( 0.000 0.377 0.088) 0.387 3.129 ( 0.000 0.072 0.003) 0.072 3.191 ( 0.000 2.996 0.768) 3.092 3.226 ( 0.000 1.950 -1.537) 2.483 3.229 ( 0.000 1.885 -0.116) 1.889 3.244 ( 0.000 -1.669 -2.011) 2.614 3.267 ( 0.000 2.432 0.690) 2.528 3.282 ( 0.000 1.646 -0.803) 1.831 3.295 ( 0.000 -0.974 0.953) 1.362 3.299 ( 0.000 0.206 1.006) 1.027 3.317 ( 0.000 0.074 0.682) 0.686 3.332 ( 0.000 0.080 -0.512) 0.518 3.339 ( 0.000 1.391 -0.940) 1.679 3.339 ( 0.000 0.718 0.421) 0.832 3.359 ( 0.000 -0.460 0.247) 0.522 3.362 ( 0.000 2.559 -1.572) 3.003 3.377 ( 0.000 1.610 -2.088) 2.637 3.381 ( 0.000 -0.927 -1.506) 1.769 3.423 ( 0.000 -2.286 0.825) 2.430 3.445 ( 0.000 -0.259 -0.843) 0.882 3.445 ( 0.000 3.142 1.529) 3.494 3.467 ( 0.000 0.445 -0.180) 0.480 3.519 ( 0.000 1.955 2.028) 2.817 3.521 ( 0.000 2.639 -0.888) 2.784 3.526 ( 0.000 -0.391 -1.698) 1.742 3.562 ( 0.000 0.158 0.908) 0.921 3.563 ( 0.000 0.523 0.466) 0.700 3.571 ( 0.000 -6.539 -2.518) 7.007 3.616 ( 0.000 -0.115 2.685) 2.687 3.622 ( 0.000 -0.779 1.598) 1.778 3.658 ( 0.000 0.400 2.502) 2.534 3.692 ( 0.000 0.457 0.261) 0.526 3.708 ( 0.000 1.735 -1.742) 2.459 3.714 ( 0.000 -0.501 -1.475) 1.558 3.716 ( 0.000 -0.067 0.106) 0.125 3.733 ( 0.000 -0.943 -0.926) 1.321 3.744 ( 0.000 -3.920 0.482) 3.949 3.763 ( 0.000 -2.973 -0.125) 2.976 3.783 ( 0.000 -0.825 0.388) 0.912 3.801 ( 0.000 0.011 -1.661) 1.661 3.845 ( 0.000 -2.629 0.134) 2.632 3.850 ( 0.000 -9.025 0.740) 9.055 3.930 ( 0.000 -2.157 2.033) 2.964 3.930 ( 0.000 -0.507 3.573) 3.608 3.975 ( 0.000 0.428 0.176) 0.462 3.981 ( 0.000 1.829 -0.508) 1.898 3.989 ( 0.000 0.181 -0.855) 0.874 4.016 ( 0.000 0.548 -1.715) 1.801 4.059 ( 0.000 1.307 0.073) 1.309 4.065 ( 0.000 0.014 -0.951) 0.952 4.076 ( 0.000 2.147 0.284) 2.166 4.090 ( 0.000 3.421 -1.151) 3.610 4.144 ( 0.000 1.958 -0.100) 1.961 4.144 ( 0.000 0.798 -0.030) 0.799 4.176 ( 0.000 0.201 0.859) 0.882 4.190 ( 0.000 0.283 -0.887) 0.931 4.224 ( 0.000 -0.564 0.700) 0.899 4.230 ( 0.000 -1.856 0.888) 2.057 4.258 ( 0.000 0.711 0.387) 0.809 4.265 ( 0.000 -0.753 -0.723) 1.044 4.285 ( 0.000 -0.347 -0.710) 0.790 4.292 ( 0.000 -1.712 -1.124) 2.048 4.465 ( 0.000 -0.594 0.706) 0.923 4.476 ( 0.000 -0.746 -0.012) 0.747 4.494 ( 0.000 -2.396 1.573) 2.867 4.504 ( 0.000 -3.732 0.086) 3.733 4.579 ( 0.000 0.797 0.916) 1.214 4.611 ( 0.000 0.418 1.498) 1.555 4.617 ( 0.000 -0.108 -0.578) 0.588 4.640 ( 0.000 -3.752 -0.814) 3.839 4.654 ( 0.000 -1.709 -0.400) 1.755 4.661 ( 0.000 -0.868 -2.088) 2.261 4.693 ( 0.000 -0.397 -3.850) 3.870 4.706 ( 0.000 -2.372 -2.724) 3.612 4.843 ( 0.000 2.148 1.012) 2.375 4.867 ( 0.000 -0.013 -1.247) 1.247 4.950 ( 0.000 3.149 3.174) 4.471 4.978 ( 0.000 0.336 0.545) 0.640 5.290 ( 0.000 1.304 -1.422) 1.929 5.293 ( 0.000 1.016 -1.254) 1.614 5.296 ( 0.000 0.196 -0.445) 0.486 5.302 ( 0.000 -0.004 -1.029) 1.029 5.637 ( 0.000 1.433 -0.443) 1.500 5.641 ( 0.000 1.114 -0.752) 1.344 5.704 ( 0.000 1.137 1.389) 1.795 5.706 ( 0.000 0.857 1.149) 1.433 13.402 ( 0.000 3.703 -0.494) 3.736 13.423 ( 0.000 1.661 -2.262) 2.806 13.513 ( 0.000 4.735 4.085) 6.253 13.515 ( 0.000 -0.857 0.305) 0.910 13.535 ( 0.000 -2.781 -1.182) 3.021 13.551 ( 0.000 0.626 2.136) 2.226 13.634 ( 0.000 3.538 -1.550) 3.863 13.668 ( 0.000 1.258 -6.548) 6.668 15.665 ( 0.000 -0.214 3.429) 3.436 15.689 ( 0.000 -3.066 8.274) 8.824 15.730 ( 0.000 3.346 -1.739) 3.771 15.821 ( 0.000 -5.427 -3.614) 6.521 15.968 ( 0.000 -0.148 -0.216) 0.262 15.969 ( 0.000 -0.260 -0.331) 0.421 15.980 ( 0.000 0.257 0.180) 0.314 15.983 ( 0.000 -0.049 -0.072) 0.087 16.787 ( 0.000 0.200 0.055) 0.208 16.791 ( 0.000 0.561 -0.253) 0.615 16.800 ( 0.000 -0.543 0.794) 0.962 16.823 ( 0.000 -2.018 -1.166) 2.330 31.964 ( 0.000 0.033 0.332) 0.334 31.968 ( 0.000 -0.320 0.104) 0.337 31.976 ( 0.000 -0.023 -0.229) 0.230 31.977 ( 0.000 -0.137 -0.238) 0.274 ======================= Grid point 36 (17/18) ======================= q-point: ( 0.25 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -3.543 12.525 2.918) 13.340 0.696 ( 2.948 7.847 9.886) 12.961 0.771 ( -3.898 8.626 -3.696) 10.162 0.858 ( 2.271 -3.668 0.800) 4.387 0.881 ( 0.545 -0.781 -1.861) 2.090 0.895 ( 0.987 0.195 0.788) 1.277 1.014 ( -6.501 -9.048 2.851) 11.500 1.036 ( -5.568 -7.893 0.561) 9.676 1.059 ( -2.395 -0.747 1.934) 3.168 1.098 ( 0.856 2.782 4.053) 4.990 1.164 ( -2.206 -4.089 -1.552) 4.899 1.208 ( -6.610 -1.161 2.483) 7.156 1.257 ( 0.288 3.367 -6.219) 7.078 1.283 ( -3.023 1.542 -2.667) 4.316 1.296 ( -4.550 -2.601 -2.010) 5.613 1.346 ( -2.471 -4.624 -5.483) 7.586 1.396 ( -3.032 4.406 1.283) 5.501 1.432 ( -3.201 1.772 -0.597) 3.707 1.441 ( -4.060 1.950 -0.185) 4.508 1.464 ( -0.457 5.479 -0.217) 5.503 1.510 ( -3.849 0.685 -1.305) 4.122 1.520 ( -1.397 -0.722 -2.069) 2.599 1.576 ( -0.246 4.054 1.953) 4.507 1.596 ( -0.509 0.420 0.814) 1.048 1.608 ( -2.773 2.746 -0.912) 4.007 1.630 ( 1.647 8.946 -1.459) 9.212 1.754 ( -0.302 2.257 1.537) 2.747 1.784 ( -0.867 0.150 -0.820) 1.202 1.795 ( 0.662 0.355 0.627) 0.979 1.806 ( -0.949 -0.365 0.473) 1.122 1.814 ( 4.824 -4.425 0.861) 6.603 1.862 ( 3.258 -6.056 -1.990) 7.159 1.901 ( -0.028 2.208 1.131) 2.481 1.908 ( 0.569 -0.205 0.564) 0.827 1.936 ( 1.973 0.622 -0.635) 2.164 1.942 ( -0.009 3.344 -1.306) 3.590 1.968 ( 1.554 -0.954 0.853) 2.013 2.000 ( 0.516 -1.217 -1.738) 2.184 2.010 ( -1.811 1.708 0.392) 2.520 2.029 ( -2.710 0.118 -1.512) 3.105 2.071 ( 1.334 0.879 2.030) 2.584 2.101 ( -0.677 -0.512 -0.268) 0.891 2.127 ( -1.003 3.545 1.030) 3.826 2.139 ( -0.494 3.675 -0.016) 3.708 2.144 ( -1.169 -0.416 0.772) 1.461 2.154 ( 0.301 1.242 -0.293) 1.311 2.210 ( -0.868 -0.295 1.075) 1.413 2.227 ( -0.621 -0.535 -0.137) 0.831 2.238 ( -0.751 0.311 0.911) 1.221 2.254 ( 2.402 0.435 0.851) 2.585 2.281 ( -0.132 0.637 0.197) 0.680 2.310 ( 2.251 0.795 -1.504) 2.822 2.371 ( 3.320 3.204 -1.161) 4.758 2.381 ( 3.567 2.666 -1.904) 4.843 2.436 ( 2.299 -1.666 0.021) 2.839 2.451 ( 1.786 -1.696 -1.061) 2.682 2.491 ( 5.199 -0.665 -0.256) 5.247 2.506 ( 4.652 -2.609 -1.997) 5.695 2.602 ( 0.974 2.654 1.298) 3.111 2.612 ( -0.271 1.530 1.120) 1.915 2.618 ( 0.506 0.923 -0.089) 1.056 2.635 ( 1.642 3.442 -0.554) 3.853 2.661 ( 0.813 2.513 1.130) 2.872 2.673 ( 1.333 3.207 1.350) 3.726 2.694 ( 1.039 -0.828 1.783) 2.223 2.705 ( 0.760 -0.765 1.835) 2.128 2.723 ( 0.278 -0.185 1.397) 1.436 2.740 ( -1.826 -0.626 0.563) 2.011 2.741 ( -0.173 -0.457 -0.495) 0.695 2.760 ( 0.150 -1.217 1.443) 1.893 2.781 ( -2.242 2.208 0.916) 3.277 2.810 ( -0.240 -0.106 -2.200) 2.216 2.842 ( -1.599 -2.380 -0.655) 2.942 2.844 ( -1.638 -2.028 -0.428) 2.642 2.929 ( -1.262 -0.347 0.787) 1.528 2.941 ( -1.606 -0.857 0.091) 1.823 2.961 ( -0.861 -1.262 2.030) 2.540 2.987 ( 0.333 -1.834 -0.555) 1.945 3.005 ( -1.254 -0.807 0.526) 1.581 3.020 ( -1.436 -1.221 -0.849) 2.068 3.062 ( 0.386 0.575 -0.344) 0.773 3.068 ( -0.036 -0.265 -0.621) 0.676 3.129 ( 0.982 1.972 1.413) 2.617 3.165 ( 1.900 0.558 -0.957) 2.199 3.176 ( 0.079 0.580 1.390) 1.509 3.209 ( -2.568 1.546 -0.683) 3.074 3.222 ( -2.525 0.674 -0.069) 2.614 3.232 ( -1.592 1.388 -0.409) 2.152 3.242 ( -2.065 -0.752 -0.665) 2.296 3.265 ( -3.165 2.026 -0.352) 3.774 3.273 ( -1.452 1.038 -0.135) 1.790 3.280 ( -1.336 0.491 -0.005) 1.423 3.303 ( 0.998 1.080 0.517) 1.559 3.320 ( 0.201 -1.124 -0.679) 1.329 3.338 ( -0.051 -0.326 0.630) 0.711 3.358 ( 1.221 -1.609 0.894) 2.209 3.369 ( -0.465 0.653 -0.348) 0.874 3.373 ( 1.657 -0.668 -2.169) 2.810 3.388 ( 2.208 -0.605 -0.869) 2.449 3.402 ( 1.384 0.335 -1.496) 2.066 3.437 ( 0.621 0.431 1.054) 1.297 3.462 ( -1.259 -0.261 -0.093) 1.289 3.474 ( -0.125 1.700 -0.602) 1.808 3.477 ( 0.972 2.224 0.122) 2.430 3.500 ( 1.648 -0.117 0.582) 1.752 3.513 ( 1.213 0.587 0.138) 1.355 3.533 ( -0.558 0.325 0.144) 0.662 3.546 ( -0.227 0.115 -1.377) 1.400 3.571 ( 2.222 0.410 0.459) 2.306 3.579 ( 0.817 -0.886 -0.473) 1.294 3.628 ( -0.796 -0.543 1.100) 1.462 3.644 ( 0.020 -3.147 1.430) 3.457 3.654 ( 0.600 1.629 -0.386) 1.778 3.673 ( 0.873 -0.611 0.387) 1.134 3.698 ( 0.384 0.560 1.068) 1.265 3.719 ( 0.210 0.353 -0.229) 0.470 3.724 ( 0.426 -2.078 0.649) 2.218 3.747 ( 0.572 -1.003 -0.909) 1.469 3.760 ( -0.020 -2.520 0.901) 2.677 3.779 ( -0.937 -4.886 -0.500) 5.000 3.807 ( 2.980 -0.072 1.532) 3.351 3.824 ( 1.720 0.468 0.633) 1.892 3.864 ( -1.705 0.572 1.188) 2.155 3.872 ( -1.446 -2.190 -0.449) 2.662 3.897 ( 1.357 -2.026 -0.310) 2.458 3.917 ( 1.756 -0.632 0.134) 1.871 3.933 ( -0.100 -2.352 1.436) 2.757 3.973 ( -1.275 -2.149 -1.270) 2.803 4.003 ( 0.036 1.929 0.089) 1.931 4.015 ( 0.569 1.210 -0.714) 1.516 4.061 ( -0.714 1.654 2.357) 2.967 4.088 ( -0.910 -0.532 0.513) 1.172 4.112 ( -0.487 -0.090 0.535) 0.728 4.132 ( 2.576 1.545 -0.680) 3.080 4.143 ( 3.779 -0.643 -1.094) 3.987 4.150 ( 0.769 -0.544 -1.009) 1.380 4.179 ( -0.101 1.562 0.840) 1.776 4.197 ( -1.799 1.725 -0.449) 2.532 4.214 ( 0.175 0.238 -0.042) 0.299 4.219 ( 0.209 -1.364 0.648) 1.525 4.230 ( -1.340 -1.840 -0.389) 2.309 4.246 ( -2.324 -0.834 -0.823) 2.602 4.257 ( -2.370 -0.446 -1.300) 2.739 4.265 ( -0.474 -2.542 -1.721) 3.106 4.474 ( 1.060 0.707 0.360) 1.324 4.486 ( 0.607 0.030 -0.405) 0.730 4.509 ( 0.773 1.276 0.257) 1.514 4.521 ( 0.759 0.143 -0.327) 0.839 4.585 ( -0.149 -1.916 0.136) 1.927 4.585 ( 0.452 -1.023 0.076) 1.121 4.620 ( -0.393 -1.121 -0.037) 1.189 4.641 ( -0.965 1.293 -2.301) 2.810 4.663 ( 0.823 -4.281 1.147) 4.508 4.672 ( 0.731 -1.994 -1.288) 2.484 4.692 ( -0.169 -1.818 -3.090) 3.589 4.706 ( -0.151 -2.276 -2.792) 3.606 4.866 ( 1.960 2.384 1.232) 3.323 4.884 ( 1.638 0.820 -0.504) 1.899 4.951 ( -0.271 2.698 2.911) 3.978 4.975 ( -0.699 0.569 0.760) 1.179 5.279 ( -0.222 1.511 0.168) 1.536 5.287 ( -0.434 0.297 0.201) 0.563 5.297 ( -0.304 0.775 -0.849) 1.188 5.299 ( -0.362 0.271 -0.449) 0.638 5.629 ( -0.256 1.609 -0.325) 1.662 5.633 ( -0.227 1.288 -0.647) 1.459 5.688 ( -1.325 0.633 1.051) 1.806 5.689 ( -1.344 0.558 0.964) 1.746 13.353 ( -2.476 3.449 -0.265) 4.254 13.362 ( -3.255 2.760 -1.045) 4.393 13.412 ( -4.520 -0.573 0.261) 4.564 13.419 ( -4.983 -0.991 -0.326) 5.091 13.601 ( 3.295 3.584 2.698) 5.566 13.647 ( 3.833 -0.816 0.748) 3.990 13.657 ( 0.857 3.732 -1.328) 4.053 13.706 ( 1.603 -0.510 -4.488) 4.793 15.690 ( 0.393 -1.059 6.490) 6.588 15.691 ( 2.121 -0.927 2.044) 3.088 15.725 ( -0.505 2.917 -0.647) 3.030 15.805 ( -1.630 -4.838 -3.526) 6.205 15.966 ( -0.089 0.418 -0.073) 0.433 15.969 ( -0.059 0.037 -0.378) 0.384 15.981 ( 0.007 -0.217 0.052) 0.224 15.982 ( -0.034 -0.269 -0.022) 0.272 16.785 ( -0.119 0.286 0.088) 0.322 16.788 ( -0.194 0.602 -0.208) 0.666 16.797 ( -0.169 -0.720 0.577) 0.938 16.812 ( -0.775 -1.481 -0.712) 1.817 31.965 ( 0.078 0.205 0.246) 0.330 31.970 ( 0.043 -0.071 -0.150) 0.171 31.974 ( 0.011 -0.195 0.118) 0.228 31.979 ( 0.023 -0.408 -0.223) 0.466 ======================= Grid point 37 (18/18) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-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 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -3.761 3.352 -0.421) 5.055 0.721 ( 3.761 3.352 -0.421) 5.055 0.775 ( -2.696 -0.571 0.416) 2.787 0.775 ( 2.696 -0.571 0.416) 2.787 0.899 ( -1.881 -0.117 4.123) 4.534 0.899 ( 1.881 -0.117 4.123) 4.534 0.957 ( -2.875 -2.632 0.245) 3.906 0.957 ( 2.875 -2.632 0.245) 3.906 1.039 ( -3.758 1.582 -0.142) 4.080 1.039 ( 3.758 1.582 -0.142) 4.080 1.126 ( -2.249 -2.294 1.655) 3.614 1.126 ( 2.249 -2.294 1.655) 3.614 1.236 ( -2.360 1.771 0.071) 2.951 1.236 ( 2.360 1.771 0.071) 2.951 1.293 ( -2.524 -0.429 -3.670) 4.475 1.293 ( 2.524 -0.429 -3.670) 4.475 1.358 ( -1.568 0.388 -0.895) 1.847 1.358 ( 1.568 0.388 -0.895) 1.847 1.414 ( -0.751 -1.626 -1.838) 2.566 1.414 ( 0.751 -1.626 -1.838) 2.566 1.492 ( -1.573 -0.291 -0.234) 1.616 1.492 ( 1.573 -0.291 -0.234) 1.616 1.525 ( -1.065 -3.440 -1.050) 3.751 1.525 ( 1.065 -3.440 -1.050) 3.751 1.734 ( -0.155 5.808 0.979) 5.892 1.734 ( 0.155 5.808 0.979) 5.892 1.769 ( -1.553 3.568 0.805) 3.973 1.769 ( 1.553 3.568 0.805) 3.973 1.785 ( -2.507 5.206 0.182) 5.781 1.785 ( 2.507 5.206 0.182) 5.781 1.850 ( -3.436 3.899 -0.009) 5.197 1.850 ( 3.436 3.899 -0.009) 5.197 1.912 ( -0.490 1.318 -0.018) 1.406 1.912 ( 0.490 1.318 -0.018) 1.406 1.941 ( -0.557 1.363 -0.906) 1.728 1.941 ( 0.557 1.363 -0.906) 1.728 1.969 ( -0.374 -1.139 0.914) 1.508 1.969 ( 0.374 -1.139 0.914) 1.508 2.022 ( -0.621 -2.479 -0.868) 2.699 2.022 ( 0.621 -2.479 -0.868) 2.699 2.085 ( -0.586 -1.808 0.420) 1.946 2.085 ( 0.586 -1.808 0.420) 1.946 2.104 ( -1.481 -2.970 1.266) 3.552 2.104 ( 1.481 -2.970 1.266) 3.552 2.150 ( -1.106 3.454 -0.339) 3.643 2.150 ( 1.106 3.454 -0.339) 3.643 2.203 ( -0.769 0.684 0.902) 1.369 2.203 ( 0.769 0.684 0.902) 1.369 2.264 ( -2.376 5.107 -1.223) 5.764 2.264 ( 2.376 5.107 -1.223) 5.764 2.337 ( -2.054 -0.183 0.546) 2.134 2.337 ( 2.054 -0.183 0.546) 2.134 2.422 ( -0.976 3.546 -1.776) 4.084 2.422 ( 0.976 3.546 -1.776) 4.084 2.460 ( -0.589 0.047 -1.020) 1.178 2.460 ( 0.589 0.047 -1.020) 1.178 2.571 ( -0.275 1.261 -1.182) 1.750 2.571 ( 0.275 1.261 -1.182) 1.750 2.591 ( -1.181 -0.405 -0.097) 1.252 2.591 ( 1.181 -0.405 -0.097) 1.252 2.640 ( -1.132 2.964 0.880) 3.293 2.640 ( 1.132 2.964 0.880) 3.293 2.688 ( -1.602 0.215 0.403) 1.666 2.688 ( 1.602 0.215 0.403) 1.666 2.716 ( -0.770 0.808 1.180) 1.624 2.716 ( 0.770 0.808 1.180) 1.624 2.721 ( -1.393 1.872 1.922) 3.023 2.721 ( 1.393 1.872 1.922) 3.023 2.759 ( -1.500 -1.144 1.061) 2.165 2.759 ( 1.500 -1.144 1.061) 2.165 2.791 ( -1.932 -3.450 -1.006) 4.080 2.791 ( 1.932 -3.450 -1.006) 4.080 2.845 ( -2.994 -2.804 0.168) 4.105 2.845 ( 2.994 -2.804 0.168) 4.105 2.861 ( -2.925 -3.449 -0.398) 4.540 2.861 ( 2.925 -3.449 -0.398) 4.540 2.973 ( -1.086 -0.230 1.874) 2.178 2.973 ( 1.086 -0.230 1.874) 2.178 3.005 ( -0.610 -2.342 0.286) 2.437 3.005 ( 0.610 -2.342 0.286) 2.437 3.100 ( -2.411 1.982 -0.218) 3.129 3.100 ( 2.411 1.982 -0.218) 3.129 3.127 ( -2.945 -0.337 -0.988) 3.125 3.127 ( 2.945 -0.337 -0.988) 3.125 3.178 ( -1.965 3.076 0.849) 3.748 3.178 ( 1.965 3.076 0.849) 3.748 3.196 ( -0.781 1.715 -0.378) 1.922 3.196 ( 0.781 1.715 -0.378) 1.922 3.225 ( -0.831 -0.946 -0.206) 1.276 3.225 ( 0.831 -0.946 -0.206) 1.276 3.246 ( -0.865 -0.060 -0.711) 1.122 3.246 ( 0.865 -0.060 -0.711) 1.122 3.326 ( -0.592 0.470 -0.657) 1.002 3.326 ( 0.592 0.470 -0.657) 1.002 3.346 ( -1.396 0.664 0.053) 1.547 3.346 ( 1.396 0.664 0.053) 1.547 3.388 ( -0.821 0.076 0.434) 0.932 3.388 ( 0.821 0.076 0.434) 0.932 3.422 ( -1.678 1.381 -0.036) 2.173 3.422 ( 1.678 1.381 -0.036) 2.173 3.448 ( -0.808 -0.074 0.377) 0.895 3.448 ( 0.808 -0.074 0.377) 0.895 3.482 ( -2.733 -2.395 -1.299) 3.860 3.482 ( 2.733 -2.395 -1.299) 3.860 3.529 ( -1.213 1.505 -0.242) 1.948 3.529 ( 1.213 1.505 -0.242) 1.948 3.538 ( -0.979 0.539 -0.163) 1.129 3.538 ( 0.979 0.539 -0.163) 1.129 3.596 ( -0.715 0.267 0.011) 0.763 3.596 ( 0.715 0.267 0.011) 0.763 3.624 ( -0.262 -1.743 -0.196) 1.773 3.624 ( 0.262 -1.743 -0.196) 1.773 3.671 ( -1.828 -0.230 0.427) 1.891 3.671 ( 1.828 -0.230 0.427) 1.891 3.714 ( -1.244 -2.178 0.823) 2.640 3.714 ( 1.244 -2.178 0.823) 2.640 3.744 ( -0.816 -0.320 -0.432) 0.977 3.744 ( 0.816 -0.320 -0.432) 0.977 3.766 ( -0.477 -2.105 -0.485) 2.213 3.766 ( 0.477 -2.105 -0.485) 2.213 3.817 ( -0.881 1.488 0.707) 1.868 3.817 ( 0.881 1.488 0.707) 1.868 3.870 ( -1.073 -2.183 2.639) 3.589 3.870 ( 1.073 -2.183 2.639) 3.589 3.938 ( -0.415 -1.221 1.992) 2.373 3.938 ( 0.415 -1.221 1.992) 2.373 3.955 ( -1.836 -3.247 0.544) 3.770 3.955 ( 1.836 -3.247 0.544) 3.770 4.013 ( -2.131 1.954 0.246) 2.902 4.013 ( 2.131 1.954 0.246) 2.902 4.039 ( -1.842 0.443 -0.461) 1.950 4.039 ( 1.842 0.443 -0.461) 1.950 4.133 ( -1.748 1.773 -0.520) 2.544 4.133 ( 1.748 1.773 -0.520) 2.544 4.170 ( -1.417 -0.311 -0.724) 1.622 4.170 ( 1.417 -0.311 -0.724) 1.622 4.182 ( -1.095 0.054 0.712) 1.308 4.182 ( 1.095 0.054 0.712) 1.308 4.203 ( -1.584 -0.892 -1.086) 2.118 4.203 ( 1.584 -0.892 -1.086) 2.118 4.230 ( -0.823 -1.027 -1.339) 1.877 4.230 ( 0.823 -1.027 -1.339) 1.877 4.248 ( -1.223 -2.357 -0.972) 2.828 4.248 ( 1.223 -2.357 -0.972) 2.828 4.496 ( -0.282 1.689 -0.163) 1.721 4.496 ( 0.282 1.689 -0.163) 1.721 4.519 ( -0.350 3.247 -1.179) 3.472 4.519 ( 0.350 3.247 -1.179) 3.472 4.592 ( -0.078 -3.692 0.355) 3.710 4.592 ( 0.078 -3.692 0.355) 3.710 4.620 ( -0.626 -0.095 -1.977) 2.075 4.620 ( 0.626 -0.095 -1.977) 2.075 4.678 ( -0.533 -2.759 -0.393) 2.838 4.678 ( 0.533 -2.759 -0.393) 2.838 4.694 ( -0.691 -2.366 -2.053) 3.208 4.694 ( 0.691 -2.366 -2.053) 3.208 4.913 ( -1.217 3.088 1.536) 3.658 4.913 ( 1.217 3.088 1.536) 3.658 4.943 ( -1.374 0.625 1.103) 1.870 4.943 ( 1.374 0.625 1.103) 1.870 5.283 ( -0.181 0.952 0.505) 1.093 5.283 ( 0.181 0.952 0.505) 1.093 5.288 ( -0.156 0.493 0.313) 0.604 5.288 ( 0.156 0.493 0.313) 0.604 5.636 ( -0.277 2.195 0.183) 2.220 5.636 ( 0.277 2.195 0.183) 2.220 5.663 ( -0.171 -0.449 0.262) 0.547 5.663 ( 0.171 -0.449 0.262) 0.547 13.334 ( -0.129 1.597 -0.256) 1.622 13.334 ( 0.129 1.597 -0.256) 1.622 13.346 ( -0.292 0.151 -0.253) 0.415 13.346 ( 0.292 0.151 -0.253) 0.415 13.652 ( -1.301 3.974 0.445) 4.205 13.652 ( 1.301 3.974 0.445) 4.205 13.708 ( -1.440 -1.158 -1.220) 2.214 13.708 ( 1.440 -1.158 -1.220) 2.214 15.707 ( -1.002 1.426 2.614) 3.142 15.707 ( 1.002 1.426 2.614) 3.142 15.751 ( -2.919 -2.787 -1.325) 4.248 15.751 ( 2.919 -2.787 -1.325) 4.248 15.966 ( -0.118 0.797 -0.075) 0.809 15.966 ( 0.118 0.797 -0.075) 0.809 15.981 ( -0.041 -0.696 -0.018) 0.697 15.981 ( 0.041 -0.696 -0.018) 0.697 16.784 ( -0.100 0.422 0.051) 0.436 16.784 ( 0.100 0.422 0.051) 0.436 16.798 ( -0.331 -0.890 -0.043) 0.950 16.798 ( 0.331 -0.890 -0.043) 0.950 31.968 ( -0.151 0.340 0.003) 0.372 31.968 ( 0.151 0.340 0.003) 0.372 31.977 ( -0.142 -0.581 0.001) 0.598 31.977 ( 0.142 -0.581 0.001) 0.598 =================== 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 3/11520 10.0 32.436 36.773 18.736 0.000 0.000 0.000 3/11520 20.0 8.082 8.992 4.643 0.000 0.000 0.000 3/11520 30.0 3.963 4.406 2.286 0.000 0.000 -0.000 3/11520 40.0 2.514 2.817 1.457 0.000 0.000 -0.000 3/11520 50.0 1.824 2.062 1.061 0.000 0.000 -0.000 3/11520 60.0 1.432 1.631 0.835 0.000 0.000 -0.000 3/11520 70.0 1.181 1.354 0.691 0.000 0.000 -0.000 3/11520 80.0 1.007 1.162 0.590 0.000 0.000 -0.000 3/11520 90.0 0.879 1.019 0.516 0.000 0.000 -0.000 3/11520 100.0 0.781 0.910 0.460 0.000 0.000 -0.000 3/11520 110.0 0.704 0.822 0.415 0.000 0.000 -0.000 3/11520 120.0 0.641 0.751 0.379 0.000 0.000 -0.000 3/11520 130.0 0.589 0.692 0.349 0.000 0.000 -0.000 3/11520 140.0 0.546 0.642 0.324 0.000 0.000 -0.000 3/11520 150.0 0.508 0.600 0.302 0.000 0.000 -0.000 3/11520 160.0 0.476 0.562 0.284 0.000 0.000 -0.000 3/11520 170.0 0.447 0.530 0.268 0.000 0.000 -0.000 3/11520 180.0 0.422 0.501 0.253 0.000 0.000 -0.000 3/11520 190.0 0.400 0.475 0.241 0.000 0.000 -0.000 3/11520 200.0 0.380 0.452 0.229 0.000 0.000 -0.000 3/11520 210.0 0.362 0.431 0.219 0.000 0.000 -0.000 3/11520 220.0 0.346 0.412 0.210 0.000 0.000 -0.000 3/11520 230.0 0.331 0.395 0.201 0.000 0.000 -0.000 3/11520 240.0 0.318 0.379 0.193 0.000 0.000 -0.000 3/11520 250.0 0.305 0.364 0.186 0.000 0.000 -0.000 3/11520 260.0 0.294 0.351 0.180 0.000 0.000 -0.000 3/11520 270.0 0.283 0.338 0.174 0.000 0.000 -0.000 3/11520 280.0 0.273 0.327 0.168 0.000 0.000 -0.000 3/11520 290.0 0.264 0.316 0.163 0.000 0.000 -0.000 3/11520 300.0 0.255 0.306 0.158 0.000 0.000 -0.000 3/11520 310.0 0.247 0.296 0.153 0.000 0.000 -0.000 3/11520 320.0 0.240 0.287 0.149 0.000 0.000 -0.000 3/11520 330.0 0.233 0.279 0.145 0.000 0.000 -0.000 3/11520 340.0 0.226 0.271 0.141 0.000 0.000 -0.000 3/11520 350.0 0.220 0.264 0.137 0.000 0.000 -0.000 3/11520 360.0 0.214 0.257 0.134 0.000 0.000 -0.000 3/11520 370.0 0.208 0.250 0.130 0.000 0.000 -0.000 3/11520 380.0 0.203 0.244 0.127 0.000 0.000 -0.000 3/11520 390.0 0.198 0.238 0.124 0.000 0.000 -0.000 3/11520 400.0 0.193 0.232 0.122 0.000 0.000 -0.000 3/11520 410.0 0.188 0.226 0.119 0.000 0.000 -0.000 3/11520 420.0 0.184 0.221 0.116 0.000 0.000 -0.000 3/11520 430.0 0.180 0.216 0.114 0.000 0.000 -0.000 3/11520 440.0 0.176 0.211 0.111 0.000 0.000 -0.000 3/11520 450.0 0.172 0.207 0.109 0.000 0.000 -0.000 3/11520 460.0 0.168 0.203 0.107 0.000 0.000 -0.000 3/11520 470.0 0.165 0.198 0.105 0.000 0.000 -0.000 3/11520 480.0 0.162 0.194 0.103 0.000 0.000 -0.000 3/11520 490.0 0.158 0.191 0.101 0.000 0.000 -0.000 3/11520 500.0 0.155 0.187 0.099 0.000 0.000 -0.000 3/11520 510.0 0.152 0.183 0.097 0.000 0.000 -0.000 3/11520 520.0 0.149 0.180 0.096 0.000 0.000 -0.000 3/11520 530.0 0.147 0.177 0.094 0.000 0.000 -0.000 3/11520 540.0 0.144 0.173 0.092 0.000 0.000 -0.000 3/11520 550.0 0.141 0.170 0.091 0.000 0.000 -0.000 3/11520 560.0 0.139 0.167 0.089 0.000 0.000 -0.000 3/11520 570.0 0.137 0.165 0.088 0.000 0.000 -0.000 3/11520 580.0 0.134 0.162 0.087 0.000 0.000 -0.000 3/11520 590.0 0.132 0.159 0.085 0.000 0.000 -0.000 3/11520 600.0 0.130 0.157 0.084 0.000 0.000 -0.000 3/11520 610.0 0.128 0.154 0.083 0.000 0.000 -0.000 3/11520 620.0 0.126 0.152 0.081 0.000 0.000 -0.000 3/11520 630.0 0.124 0.149 0.080 0.000 0.000 -0.000 3/11520 640.0 0.122 0.147 0.079 0.000 0.000 -0.000 3/11520 650.0 0.120 0.145 0.078 0.000 0.000 -0.000 3/11520 660.0 0.118 0.143 0.077 0.000 0.000 -0.000 3/11520 670.0 0.117 0.141 0.076 0.000 0.000 -0.000 3/11520 680.0 0.115 0.139 0.075 0.000 0.000 -0.000 3/11520 690.0 0.113 0.137 0.074 0.000 0.000 -0.000 3/11520 700.0 0.112 0.135 0.073 0.000 0.000 -0.000 3/11520 710.0 0.110 0.133 0.072 0.000 0.000 -0.000 3/11520 720.0 0.109 0.131 0.071 0.000 0.000 -0.000 3/11520 730.0 0.107 0.129 0.070 0.000 0.000 -0.000 3/11520 740.0 0.106 0.128 0.069 0.000 0.000 -0.000 3/11520 750.0 0.105 0.126 0.068 0.000 0.000 -0.000 3/11520 760.0 0.103 0.124 0.068 0.000 0.000 -0.000 3/11520 770.0 0.102 0.123 0.067 0.000 0.000 -0.000 3/11520 780.0 0.101 0.121 0.066 0.000 0.000 -0.000 3/11520 790.0 0.099 0.120 0.065 0.000 0.000 -0.000 3/11520 800.0 0.098 0.118 0.064 0.000 0.000 -0.000 3/11520 810.0 0.097 0.117 0.064 0.000 0.000 -0.000 3/11520 820.0 0.096 0.115 0.063 0.000 0.000 -0.000 3/11520 830.0 0.095 0.114 0.062 0.000 0.000 -0.000 3/11520 840.0 0.094 0.113 0.062 0.000 0.000 -0.000 3/11520 850.0 0.092 0.111 0.061 0.000 0.000 -0.000 3/11520 860.0 0.091 0.110 0.060 0.000 0.000 -0.000 3/11520 870.0 0.090 0.109 0.060 0.000 0.000 -0.000 3/11520 880.0 0.089 0.108 0.059 0.000 0.000 -0.000 3/11520 890.0 0.088 0.107 0.058 0.000 0.000 -0.000 3/11520 900.0 0.087 0.105 0.058 0.000 0.000 -0.000 3/11520 910.0 0.086 0.104 0.057 0.000 0.000 -0.000 3/11520 920.0 0.086 0.103 0.057 0.000 0.000 -0.000 3/11520 930.0 0.085 0.102 0.056 0.000 0.000 -0.000 3/11520 940.0 0.084 0.101 0.055 0.000 0.000 -0.000 3/11520 950.0 0.083 0.100 0.055 0.000 0.000 -0.000 3/11520 960.0 0.082 0.099 0.054 0.000 0.000 -0.000 3/11520 970.0 0.081 0.098 0.054 0.000 0.000 -0.000 3/11520 980.0 0.080 0.097 0.053 0.000 0.000 -0.000 3/11520 990.0 0.080 0.096 0.053 0.000 0.000 -0.000 3/11520 1000.0 0.079 0.095 0.052 0.000 0.000 -0.000 3/11520 Thermal conductivity related properties were written into "kappa-m453.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:59:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|