----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:22:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.451410780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.906578100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.172607879999999 Atomic positions (fractional): *1 Rb 0.89891719492176 0.95803519152969 0.49051246778967 85.468 *2 Rb 0.85155492942928 0.31105760490315 0.93990055755543 85.468 *3 Rb 0.52459585505496 0.45420630287003 0.01783884814043 85.468 4 Rb 0.10108280507824 0.45803519152969 0.00948753221033 85.468 5 Rb 0.35155492942928 0.18894239509685 0.06009944244457 85.468 *6 Rb 0.65984226808103 0.47171075581261 0.73688750631890 85.468 *7 Rb 0.38947667195607 0.23201768757066 0.34992766914956 85.468 *8 Rb 0.73257471126396 0.25253270508476 0.18417100367268 85.468 9 Rb 0.23257471126395 0.24746729491524 0.81582899632732 85.468 10 Rb 0.88947667195607 0.26798231242934 0.65007233085044 85.468 11 Rb 0.84015773191897 0.52828924418739 0.23688750631890 85.468 *12 Rb 0.98800770742318 0.24872217059531 0.36300076172450 85.468 13 Rb 0.76742528873604 0.74746729491524 0.68417100367268 85.468 *14 Rb 0.81588354653244 0.96027537360950 0.23199168904371 85.468 15 Rb 0.26742528873604 0.75253270508476 0.31582899632732 85.468 16 Rb 0.01199229257682 0.74872217059531 0.13699923827550 85.468 17 Rb 0.14844507057072 0.81105760490315 0.56009944244457 85.468 18 Rb 0.97540414494504 0.54579369712996 0.51783884814043 85.468 19 Rb 0.48800770742318 0.25127782940469 0.63699923827550 85.468 20 Rb 0.02459585505496 0.04579369712996 0.98216115185957 85.468 21 Rb 0.34015773191897 0.97171075581261 0.76311249368110 85.468 22 Rb 0.31588354653244 0.53972462639050 0.76800831095629 85.468 23 Rb 0.68411645346756 0.03972462639050 0.73199168904371 85.468 24 Rb 0.39891719492176 0.54196480847031 0.50948753221033 85.468 25 Rb 0.51199229257682 0.75127782940469 0.86300076172450 85.468 26 Rb 0.18411645346756 0.46027537360950 0.26800831095629 85.468 27 Rb 0.61052332804393 0.73201768757066 0.15007233085044 85.468 28 Rb 0.60108280507824 0.04196480847031 0.99051246778967 85.468 29 Rb 0.15984226808103 0.02828924418739 0.26311249368110 85.468 30 Rb 0.64844507057072 0.68894239509685 0.43990055755543 85.468 31 Rb 0.11052332804393 0.76798231242934 0.84992766914956 85.468 32 Rb 0.47540414494504 0.95420630287004 0.48216115185957 85.468 *33 Al 0.05764599617423 0.24556336717062 0.13698928670339 26.982 34 Al 0.44235400382577 0.75443663282938 0.63698928670339 26.982 35 Al 0.94235400382577 0.74556336717062 0.36301071329661 26.982 36 Al 0.55764599617423 0.25443663282938 0.86301071329661 26.982 *37 Au 0.68755892202285 0.38443792201251 0.44391169634007 196.967 *38 Au 0.30458093733099 0.66623959105260 0.04844299228385 196.967 39 Au 0.69541906266901 0.16623959105260 0.45155700771615 196.967 *40 Au 0.03105266248653 0.03151604375545 0.71056862716720 196.967 41 Au 0.31244107797715 0.88443792201251 0.05608830365993 196.967 42 Au 0.96894733751347 0.53151604375545 0.78943137283280 196.967 43 Au 0.53105266248653 0.46848395624455 0.28943137283280 196.967 44 Au 0.18755892202285 0.11556207798749 0.55608830365993 196.967 45 Au 0.81244107797715 0.61556207798749 0.94391169634007 196.967 46 Au 0.80458093733099 0.83376040894740 0.95155700771615 196.967 47 Au 0.19541906266901 0.33376040894740 0.54844299228385 196.967 48 Au 0.46894733751347 0.96848395624455 0.21056862716720 196.967 *49 O 0.80644700410227 0.74362249277971 0.27846968644639 15.999 *50 O 0.89357710019095 0.74532917986072 0.49447530929199 15.999 *51 O 0.46962444738468 0.13798413220332 0.83513381016877 15.999 52 O 0.19355299589773 0.24362249277971 0.22153031355361 15.999 53 O 0.03037555261532 0.86201586779668 0.33513381016878 15.999 54 O 0.30644700410227 0.75637750722029 0.72153031355361 15.999 *55 O 0.04231984401633 0.63471346854973 0.33416134296812 15.999 56 O 0.10642289980905 0.24532917986072 0.00552469070801 15.999 57 O 0.53037555261532 0.63798413220332 0.66486618983123 15.999 58 O 0.95768015598367 0.13471346854973 0.16583865703188 15.999 59 O 0.39357710019095 0.75467082013928 0.50552469070801 15.999 60 O 0.60642289980905 0.25467082013928 0.99447530929199 15.999 61 O 0.69355299589773 0.25637750722029 0.77846968644639 15.999 62 O 0.54231984401633 0.86528653145027 0.66583865703188 15.999 63 O 0.45768015598367 0.36528653145027 0.83416134296812 15.999 64 O 0.96962444738468 0.36201586779668 0.16486618983123 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.451410780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.906578100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.172607879999999 Atomic positions (fractional): *1 Rb 0.89891719492176 0.95803519152969 0.49051246778967 85.468 > 1 *2 Rb 0.85155492942928 0.31105760490315 0.93990055755543 85.468 > 2 *3 Rb 0.52459585505496 0.45420630287003 0.01783884814043 85.468 > 3 4 Rb 0.10108280507824 0.45803519152969 0.00948753221033 85.468 > 4 5 Rb 0.35155492942928 0.18894239509685 0.06009944244457 85.468 > 5 *6 Rb 0.65984226808103 0.47171075581261 0.73688750631890 85.468 > 6 *7 Rb 0.38947667195607 0.23201768757066 0.34992766914956 85.468 > 7 *8 Rb 0.73257471126396 0.25253270508476 0.18417100367268 85.468 > 8 9 Rb 0.23257471126395 0.24746729491524 0.81582899632732 85.468 > 9 10 Rb 0.88947667195607 0.26798231242934 0.65007233085044 85.468 > 10 11 Rb 0.84015773191897 0.52828924418739 0.23688750631890 85.468 > 11 *12 Rb 0.98800770742318 0.24872217059531 0.36300076172450 85.468 > 12 13 Rb 0.76742528873604 0.74746729491524 0.68417100367268 85.468 > 13 *14 Rb 0.81588354653244 0.96027537360950 0.23199168904371 85.468 > 14 15 Rb 0.26742528873604 0.75253270508476 0.31582899632732 85.468 > 15 16 Rb 0.01199229257682 0.74872217059531 0.13699923827550 85.468 > 16 17 Rb 0.14844507057072 0.81105760490315 0.56009944244457 85.468 > 17 18 Rb 0.97540414494504 0.54579369712996 0.51783884814043 85.468 > 18 19 Rb 0.48800770742318 0.25127782940469 0.63699923827550 85.468 > 19 20 Rb 0.02459585505496 0.04579369712996 0.98216115185957 85.468 > 20 21 Rb 0.34015773191897 0.97171075581261 0.76311249368110 85.468 > 21 22 Rb 0.31588354653244 0.53972462639050 0.76800831095629 85.468 > 22 23 Rb 0.68411645346756 0.03972462639050 0.73199168904371 85.468 > 23 24 Rb 0.39891719492176 0.54196480847031 0.50948753221033 85.468 > 24 25 Rb 0.51199229257682 0.75127782940469 0.86300076172450 85.468 > 25 26 Rb 0.18411645346756 0.46027537360950 0.26800831095629 85.468 > 26 27 Rb 0.61052332804393 0.73201768757066 0.15007233085044 85.468 > 27 28 Rb 0.60108280507824 0.04196480847031 0.99051246778967 85.468 > 28 29 Rb 0.15984226808103 0.02828924418739 0.26311249368110 85.468 > 29 30 Rb 0.64844507057072 0.68894239509685 0.43990055755543 85.468 > 30 31 Rb 0.11052332804393 0.76798231242934 0.84992766914956 85.468 > 31 32 Rb 0.47540414494504 0.95420630287004 0.48216115185957 85.468 > 32 *33 Al 0.05764599617423 0.24556336717062 0.13698928670339 26.982 > 33 34 Al 0.44235400382577 0.75443663282938 0.63698928670339 26.982 > 34 35 Al 0.94235400382577 0.74556336717062 0.36301071329661 26.982 > 35 36 Al 0.55764599617423 0.25443663282938 0.86301071329661 26.982 > 36 *37 Au 0.68755892202285 0.38443792201251 0.44391169634007 196.967 > 37 *38 Au 0.30458093733099 0.66623959105260 0.04844299228385 196.967 > 38 39 Au 0.69541906266901 0.16623959105260 0.45155700771615 196.967 > 39 *40 Au 0.03105266248653 0.03151604375545 0.71056862716720 196.967 > 40 41 Au 0.31244107797715 0.88443792201251 0.05608830365993 196.967 > 41 42 Au 0.96894733751347 0.53151604375545 0.78943137283280 196.967 > 42 43 Au 0.53105266248653 0.46848395624455 0.28943137283280 196.967 > 43 44 Au 0.18755892202285 0.11556207798749 0.55608830365993 196.967 > 44 45 Au 0.81244107797715 0.61556207798749 0.94391169634007 196.967 > 45 46 Au 0.80458093733099 0.83376040894740 0.95155700771615 196.967 > 46 47 Au 0.19541906266901 0.33376040894740 0.54844299228385 196.967 > 47 48 Au 0.46894733751347 0.96848395624455 0.21056862716720 196.967 > 48 *49 O 0.80644700410227 0.74362249277971 0.27846968644639 15.999 > 49 *50 O 0.89357710019095 0.74532917986072 0.49447530929199 15.999 > 50 *51 O 0.46962444738468 0.13798413220332 0.83513381016877 15.999 > 51 52 O 0.19355299589773 0.24362249277971 0.22153031355361 15.999 > 52 53 O 0.03037555261532 0.86201586779668 0.33513381016878 15.999 > 53 54 O 0.30644700410227 0.75637750722029 0.72153031355361 15.999 > 54 *55 O 0.04231984401633 0.63471346854973 0.33416134296812 15.999 > 55 56 O 0.10642289980905 0.24532917986072 0.00552469070801 15.999 > 56 57 O 0.53037555261532 0.63798413220332 0.66486618983123 15.999 > 57 58 O 0.95768015598367 0.13471346854973 0.16583865703188 15.999 > 58 59 O 0.39357710019095 0.75467082013928 0.50552469070801 15.999 > 59 60 O 0.60642289980905 0.25467082013928 0.99447530929199 15.999 > 60 61 O 0.69355299589773 0.25637750722029 0.77846968644639 15.999 > 61 62 O 0.54231984401633 0.86528653145027 0.66583865703188 15.999 > 62 63 O 0.45768015598367 0.36528653145027 0.83416134296812 15.999 > 63 64 O 0.96962444738468 0.36201586779668 0.16486618983123 15.999 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.902821560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.906578100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.172607879999999 Atomic positions (fractional): *1 Rb 0.44945859746088 0.95803519152969 0.49051246778967 85.468 > 1 2 Rb 0.94945859746088 0.95803519152969 0.49051246778967 85.468 > 1 *3 Rb 0.42577746471464 0.31105760490315 0.93990055755543 85.468 > 2 4 Rb 0.92577746471464 0.31105760490315 0.93990055755543 85.468 > 2 *5 Rb 0.26229792752748 0.45420630287003 0.01783884814043 85.468 > 3 6 Rb 0.76229792752748 0.45420630287003 0.01783884814043 85.468 > 3 7 Rb 0.05054140253912 0.45803519152969 0.00948753221033 85.468 > 4 8 Rb 0.55054140253912 0.45803519152969 0.00948753221033 85.468 > 4 9 Rb 0.17577746471464 0.18894239509685 0.06009944244457 85.468 > 5 10 Rb 0.67577746471464 0.18894239509685 0.06009944244457 85.468 > 5 *11 Rb 0.32992113404052 0.47171075581261 0.73688750631890 85.468 > 6 12 Rb 0.82992113404052 0.47171075581261 0.73688750631890 85.468 > 6 *13 Rb 0.19473833597803 0.23201768757066 0.34992766914956 85.468 > 7 14 Rb 0.69473833597803 0.23201768757066 0.34992766914956 85.468 > 7 *15 Rb 0.36628735563198 0.25253270508476 0.18417100367268 85.468 > 8 16 Rb 0.86628735563198 0.25253270508476 0.18417100367268 85.468 > 8 17 Rb 0.11628735563198 0.24746729491524 0.81582899632732 85.468 > 9 18 Rb 0.61628735563198 0.24746729491524 0.81582899632732 85.468 > 9 19 Rb 0.44473833597803 0.26798231242934 0.65007233085044 85.468 > 10 20 Rb 0.94473833597803 0.26798231242934 0.65007233085044 85.468 > 10 21 Rb 0.42007886595948 0.52828924418739 0.23688750631890 85.468 > 11 22 Rb 0.92007886595948 0.52828924418739 0.23688750631890 85.468 > 11 *23 Rb 0.49400385371159 0.24872217059531 0.36300076172450 85.468 > 12 24 Rb 0.99400385371159 0.24872217059531 0.36300076172450 85.468 > 12 25 Rb 0.38371264436802 0.74746729491524 0.68417100367268 85.468 > 13 26 Rb 0.88371264436802 0.74746729491524 0.68417100367268 85.468 > 13 *27 Rb 0.40794177326622 0.96027537360950 0.23199168904371 85.468 > 14 28 Rb 0.90794177326622 0.96027537360950 0.23199168904371 85.468 > 14 29 Rb 0.13371264436802 0.75253270508476 0.31582899632732 85.468 > 15 30 Rb 0.63371264436802 0.75253270508476 0.31582899632732 85.468 > 15 31 Rb 0.00599614628841 0.74872217059531 0.13699923827550 85.468 > 16 32 Rb 0.50599614628841 0.74872217059531 0.13699923827550 85.468 > 16 33 Rb 0.07422253528536 0.81105760490315 0.56009944244457 85.468 > 17 34 Rb 0.57422253528536 0.81105760490315 0.56009944244457 85.468 > 17 35 Rb 0.48770207247252 0.54579369712996 0.51783884814043 85.468 > 18 36 Rb 0.98770207247252 0.54579369712996 0.51783884814043 85.468 > 18 37 Rb 0.24400385371159 0.25127782940469 0.63699923827550 85.468 > 19 38 Rb 0.74400385371159 0.25127782940469 0.63699923827550 85.468 > 19 39 Rb 0.01229792752748 0.04579369712996 0.98216115185957 85.468 > 20 40 Rb 0.51229792752748 0.04579369712996 0.98216115185957 85.468 > 20 41 Rb 0.17007886595948 0.97171075581261 0.76311249368110 85.468 > 21 42 Rb 0.67007886595948 0.97171075581261 0.76311249368110 85.468 > 21 43 Rb 0.15794177326622 0.53972462639050 0.76800831095629 85.468 > 22 44 Rb 0.65794177326622 0.53972462639050 0.76800831095629 85.468 > 22 45 Rb 0.34205822673378 0.03972462639050 0.73199168904371 85.468 > 23 46 Rb 0.84205822673378 0.03972462639050 0.73199168904371 85.468 > 23 47 Rb 0.19945859746088 0.54196480847031 0.50948753221033 85.468 > 24 48 Rb 0.69945859746088 0.54196480847031 0.50948753221033 85.468 > 24 49 Rb 0.25599614628841 0.75127782940469 0.86300076172450 85.468 > 25 50 Rb 0.75599614628841 0.75127782940469 0.86300076172450 85.468 > 25 51 Rb 0.09205822673378 0.46027537360950 0.26800831095629 85.468 > 26 52 Rb 0.59205822673378 0.46027537360950 0.26800831095629 85.468 > 26 53 Rb 0.30526166402197 0.73201768757066 0.15007233085044 85.468 > 27 54 Rb 0.80526166402197 0.73201768757066 0.15007233085044 85.468 > 27 55 Rb 0.30054140253912 0.04196480847031 0.99051246778967 85.468 > 28 56 Rb 0.80054140253912 0.04196480847031 0.99051246778967 85.468 > 28 57 Rb 0.07992113404052 0.02828924418739 0.26311249368110 85.468 > 29 58 Rb 0.57992113404052 0.02828924418739 0.26311249368110 85.468 > 29 59 Rb 0.32422253528536 0.68894239509685 0.43990055755543 85.468 > 30 60 Rb 0.82422253528536 0.68894239509685 0.43990055755543 85.468 > 30 61 Rb 0.05526166402197 0.76798231242934 0.84992766914956 85.468 > 31 62 Rb 0.55526166402197 0.76798231242934 0.84992766914956 85.468 > 31 63 Rb 0.23770207247252 0.95420630287004 0.48216115185957 85.468 > 32 64 Rb 0.73770207247252 0.95420630287004 0.48216115185957 85.468 > 32 *65 Al 0.02882299808712 0.24556336717062 0.13698928670339 26.982 > 33 66 Al 0.52882299808712 0.24556336717062 0.13698928670339 26.982 > 33 67 Al 0.22117700191288 0.75443663282938 0.63698928670339 26.982 > 34 68 Al 0.72117700191288 0.75443663282938 0.63698928670339 26.982 > 34 69 Al 0.47117700191288 0.74556336717062 0.36301071329661 26.982 > 35 70 Al 0.97117700191288 0.74556336717062 0.36301071329661 26.982 > 35 71 Al 0.27882299808712 0.25443663282938 0.86301071329661 26.982 > 36 72 Al 0.77882299808712 0.25443663282938 0.86301071329661 26.982 > 36 *73 Au 0.34377946101142 0.38443792201251 0.44391169634007 196.967 > 37 74 Au 0.84377946101142 0.38443792201251 0.44391169634007 196.967 > 37 *75 Au 0.15229046866550 0.66623959105260 0.04844299228385 196.967 > 38 76 Au 0.65229046866550 0.66623959105260 0.04844299228385 196.967 > 38 77 Au 0.34770953133450 0.16623959105260 0.45155700771615 196.967 > 39 78 Au 0.84770953133450 0.16623959105260 0.45155700771615 196.967 > 39 *79 Au 0.01552633124326 0.03151604375545 0.71056862716720 196.967 > 40 80 Au 0.51552633124326 0.03151604375545 0.71056862716720 196.967 > 40 81 Au 0.15622053898858 0.88443792201251 0.05608830365993 196.967 > 41 82 Au 0.65622053898858 0.88443792201251 0.05608830365993 196.967 > 41 83 Au 0.48447366875674 0.53151604375545 0.78943137283280 196.967 > 42 84 Au 0.98447366875674 0.53151604375545 0.78943137283280 196.967 > 42 85 Au 0.26552633124326 0.46848395624455 0.28943137283280 196.967 > 43 86 Au 0.76552633124326 0.46848395624455 0.28943137283280 196.967 > 43 87 Au 0.09377946101142 0.11556207798749 0.55608830365993 196.967 > 44 88 Au 0.59377946101142 0.11556207798749 0.55608830365993 196.967 > 44 89 Au 0.40622053898858 0.61556207798749 0.94391169634007 196.967 > 45 90 Au 0.90622053898858 0.61556207798749 0.94391169634007 196.967 > 45 91 Au 0.40229046866550 0.83376040894740 0.95155700771615 196.967 > 46 92 Au 0.90229046866550 0.83376040894740 0.95155700771615 196.967 > 46 93 Au 0.09770953133450 0.33376040894740 0.54844299228385 196.967 > 47 94 Au 0.59770953133450 0.33376040894740 0.54844299228385 196.967 > 47 95 Au 0.23447366875674 0.96848395624455 0.21056862716720 196.967 > 48 96 Au 0.73447366875674 0.96848395624455 0.21056862716720 196.967 > 48 *97 O 0.40322350205113 0.74362249277971 0.27846968644639 15.999 > 49 98 O 0.90322350205113 0.74362249277971 0.27846968644639 15.999 > 49 *99 O 0.44678855009548 0.74532917986072 0.49447530929199 15.999 > 50 100 O 0.94678855009548 0.74532917986072 0.49447530929199 15.999 > 50 *101 O 0.23481222369234 0.13798413220332 0.83513381016877 15.999 > 51 102 O 0.73481222369234 0.13798413220332 0.83513381016877 15.999 > 51 103 O 0.09677649794887 0.24362249277971 0.22153031355361 15.999 > 52 104 O 0.59677649794887 0.24362249277971 0.22153031355361 15.999 > 52 105 O 0.01518777630766 0.86201586779668 0.33513381016878 15.999 > 53 106 O 0.51518777630766 0.86201586779668 0.33513381016878 15.999 > 53 107 O 0.15322350205113 0.75637750722029 0.72153031355361 15.999 > 54 108 O 0.65322350205113 0.75637750722029 0.72153031355361 15.999 > 54 *109 O 0.02115992200816 0.63471346854973 0.33416134296812 15.999 > 55 110 O 0.52115992200816 0.63471346854973 0.33416134296812 15.999 > 55 111 O 0.05321144990452 0.24532917986072 0.00552469070801 15.999 > 56 112 O 0.55321144990452 0.24532917986072 0.00552469070801 15.999 > 56 113 O 0.26518777630766 0.63798413220332 0.66486618983123 15.999 > 57 114 O 0.76518777630766 0.63798413220332 0.66486618983123 15.999 > 57 115 O 0.47884007799184 0.13471346854973 0.16583865703188 15.999 > 58 116 O 0.97884007799184 0.13471346854973 0.16583865703188 15.999 > 58 117 O 0.19678855009548 0.75467082013928 0.50552469070801 15.999 > 59 118 O 0.69678855009548 0.75467082013928 0.50552469070801 15.999 > 59 119 O 0.30321144990452 0.25467082013928 0.99447530929199 15.999 > 60 120 O 0.80321144990452 0.25467082013928 0.99447530929199 15.999 > 60 121 O 0.34677649794887 0.25637750722029 0.77846968644639 15.999 > 61 122 O 0.84677649794887 0.25637750722029 0.77846968644639 15.999 > 61 123 O 0.27115992200816 0.86528653145027 0.66583865703188 15.999 > 62 124 O 0.77115992200816 0.86528653145027 0.66583865703188 15.999 > 62 125 O 0.22884007799184 0.36528653145027 0.83416134296812 15.999 > 63 126 O 0.72884007799184 0.36528653145027 0.83416134296812 15.999 > 63 127 O 0.48481222369234 0.36201586779668 0.16486618983123 15.999 > 64 128 O 0.98481222369234 0.36201586779668 0.16486618983123 15.999 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1933791 0.0000000 0.0000000 0.0000000 5.3085313 0.0000000 0.0000000 0.0000000 4.4261096 -------------------------- Born effective charges -------------------------- 1 Rb 0.9408332 -0.0735356 -0.0589951 0.0721106 1.5292526 0.4275451 0.0086777 0.2001220 1.0249801 2 Rb 1.3728804 0.0626773 0.2597766 0.1635134 1.1579436 -0.0858037 0.2700682 0.0220496 1.1771970 3 Rb 0.9176716 0.0166366 0.0978988 -0.0572849 1.3551989 0.0954420 -0.0562658 0.2927519 1.2739167 4 Rb 0.9408332 0.0735356 -0.0589951 -0.0721106 1.5292526 -0.4275451 0.0086777 -0.2001220 1.0249801 5 Rb 1.3728804 -0.0626773 -0.2597766 -0.1635134 1.1579436 -0.0858037 -0.2700682 0.0220496 1.1771970 6 Rb 1.0262951 0.0430575 0.1372810 0.1262116 1.2302049 0.0211687 -0.0115751 -0.0823674 1.0545726 7 Rb 1.3708994 0.1899121 0.0450244 0.0952067 0.9898467 0.1408936 -0.0388790 0.1423605 1.1627527 8 Rb 1.3694741 0.0422149 -0.0781454 0.0595105 1.0777279 0.0154735 0.0202393 0.1135988 1.1880009 9 Rb 1.3694741 -0.0422149 0.0781454 -0.0595105 1.0777279 0.0154735 -0.0202393 0.1135988 1.1880009 10 Rb 1.3708994 -0.1899121 -0.0450244 -0.0952067 0.9898467 0.1408936 0.0388790 0.1423605 1.1627527 11 Rb 1.0262951 0.0430575 -0.1372810 0.1262116 1.2302049 -0.0211687 0.0115751 0.0823674 1.0545726 12 Rb 1.2306417 -0.0600822 -0.2811011 -0.1463323 0.8089196 -0.0005968 0.1400171 -0.0123208 1.3898340 13 Rb 1.3694741 0.0422149 0.0781454 0.0595105 1.0777279 -0.0154735 -0.0202393 -0.1135988 1.1880009 14 Rb 1.2264645 -0.0699325 -0.0248569 0.0823209 1.3901767 0.1248009 0.1788381 -0.0169028 1.0452805 15 Rb 1.3694741 -0.0422149 -0.0781454 -0.0595105 1.0777279 -0.0154735 0.0202393 -0.1135988 1.1880009 16 Rb 1.2306417 0.0600822 -0.2811011 0.1463323 0.8089196 0.0005968 0.1400171 0.0123208 1.3898340 17 Rb 1.3728804 -0.0626773 0.2597766 -0.1635134 1.1579436 0.0858037 0.2700682 -0.0220496 1.1771970 18 Rb 0.9176716 0.0166366 -0.0978988 -0.0572849 1.3551989 -0.0954420 0.0562658 -0.2927519 1.2739167 19 Rb 1.2306417 0.0600822 0.2811011 0.1463323 0.8089196 -0.0005968 -0.1400171 -0.0123208 1.3898340 20 Rb 0.9176716 -0.0166366 -0.0978988 0.0572849 1.3551989 0.0954420 0.0562658 0.2927519 1.2739167 21 Rb 1.0262951 -0.0430575 0.1372810 -0.1262116 1.2302049 -0.0211687 -0.0115751 0.0823674 1.0545726 22 Rb 1.2264645 0.0699325 0.0248569 -0.0823209 1.3901767 0.1248009 -0.1788381 -0.0169028 1.0452805 23 Rb 1.2264645 -0.0699325 0.0248569 0.0823209 1.3901767 -0.1248009 -0.1788381 0.0169028 1.0452805 24 Rb 0.9408332 0.0735356 0.0589951 -0.0721106 1.5292526 0.4275451 -0.0086777 0.2001220 1.0249801 25 Rb 1.2306417 -0.0600822 0.2811011 -0.1463323 0.8089196 0.0005968 -0.1400171 0.0123208 1.3898340 26 Rb 1.2264645 0.0699325 -0.0248569 -0.0823209 1.3901767 -0.1248009 0.1788381 0.0169028 1.0452805 27 Rb 1.3708994 -0.1899121 0.0450244 -0.0952067 0.9898467 -0.1408936 -0.0388790 -0.1423605 1.1627527 28 Rb 0.9408332 -0.0735356 0.0589951 0.0721106 1.5292526 -0.4275451 -0.0086777 -0.2001220 1.0249801 29 Rb 1.0262951 -0.0430575 -0.1372810 -0.1262116 1.2302049 0.0211687 0.0115751 -0.0823674 1.0545726 30 Rb 1.3728804 0.0626773 -0.2597766 0.1635134 1.1579436 0.0858037 -0.2700682 -0.0220496 1.1771970 31 Rb 1.3708994 0.1899121 -0.0450244 0.0952067 0.9898467 -0.1408936 0.0388790 -0.1423605 1.1627527 32 Rb 0.9176716 -0.0166366 0.0978988 0.0572849 1.3551989 -0.0954420 -0.0562658 -0.2927519 1.2739167 33 Al 1.9820545 -0.0314260 -0.1404099 -0.1415029 2.2534572 -0.0893415 0.2585989 0.0187849 2.3863067 34 Al 1.9820545 -0.0314260 0.1404099 -0.1415029 2.2534572 0.0893415 -0.2585989 -0.0187849 2.3863067 35 Al 1.9820545 0.0314260 -0.1404099 0.1415029 2.2534572 0.0893415 0.2585989 -0.0187849 2.3863067 36 Al 1.9820545 0.0314260 0.1404099 0.1415029 2.2534572 -0.0893415 -0.2585989 0.0187849 2.3863067 37 Au -1.0759779 -0.1941801 -0.0128493 -0.0597970 -1.0039936 -0.0855276 -0.0627514 -0.2366780 -1.0618029 38 Au -1.1810519 -0.1418914 -0.0311202 0.0362086 -0.5830784 0.0692190 0.0304387 -0.1152292 -1.1370991 39 Au -1.1810519 0.1418914 -0.0311202 -0.0362086 -0.5830784 -0.0692190 0.0304387 0.1152292 -1.1370991 40 Au -0.9022574 0.0426122 -0.2993890 0.0124393 -1.1219443 0.1363921 -0.2812383 0.1196466 -0.8060199 41 Au -1.0759779 0.1941801 -0.0128493 0.0597970 -1.0039936 0.0855276 -0.0627514 0.2366780 -1.0618029 42 Au -0.9022574 -0.0426122 -0.2993890 -0.0124393 -1.1219443 -0.1363921 -0.2812383 -0.1196466 -0.8060199 43 Au -0.9022574 -0.0426122 0.2993890 -0.0124393 -1.1219443 0.1363921 0.2812383 0.1196466 -0.8060199 44 Au -1.0759779 0.1941801 0.0128493 0.0597970 -1.0039936 -0.0855276 0.0627514 -0.2366780 -1.0618029 45 Au -1.0759779 -0.1941801 0.0128493 -0.0597970 -1.0039936 0.0855276 0.0627514 0.2366780 -1.0618029 46 Au -1.1810519 0.1418914 0.0311202 -0.0362086 -0.5830784 0.0692190 -0.0304387 -0.1152292 -1.1370991 47 Au -1.1810519 -0.1418914 0.0311202 0.0362086 -0.5830784 -0.0692190 -0.0304387 0.1152292 -1.1370991 48 Au -0.9022574 0.0426122 0.2993890 0.0124393 -1.1219443 -0.1363921 0.2812383 -0.1196466 -0.8060199 49 O -2.3836246 -0.0009828 -0.1086681 -0.2616428 -1.8748473 0.0114918 -0.5140374 0.1489381 -2.3274328 50 O -1.8095651 -0.1240807 0.2661384 -0.2334768 -2.3688764 -0.1280573 0.1667856 0.0992136 -2.4560517 51 O -1.9997253 -0.1352434 -0.2066101 -0.2366310 -2.4300659 0.2396068 0.0081461 -0.0109204 -1.9600257 52 O -2.3836246 0.0009828 -0.1086681 0.2616428 -1.8748473 -0.0114918 -0.5140374 -0.1489381 -2.3274328 53 O -1.9997253 -0.1352434 0.2066101 -0.2366310 -2.4300659 -0.2396068 -0.0081461 0.0109204 -1.9600257 54 O -2.3836246 0.0009828 0.1086681 0.2616428 -1.8748473 0.0114918 0.5140374 0.1489381 -2.3274328 55 O -2.0850123 0.1718804 0.2883406 0.2010700 -2.4099225 -0.0147653 0.0144312 0.1681239 -1.9544092 56 O -1.8095651 0.1240807 0.2661384 0.2334768 -2.3688764 0.1280573 0.1667856 -0.0992136 -2.4560517 57 O -1.9997253 0.1352434 -0.2066101 0.2366310 -2.4300659 -0.2396068 0.0081461 0.0109204 -1.9600257 58 O -2.0850123 -0.1718804 0.2883406 -0.2010700 -2.4099225 0.0147653 0.0144312 -0.1681239 -1.9544092 59 O -1.8095651 0.1240807 -0.2661384 0.2334768 -2.3688764 -0.1280573 -0.1667856 0.0992136 -2.4560517 60 O -1.8095651 -0.1240807 -0.2661384 -0.2334768 -2.3688764 0.1280573 -0.1667856 -0.0992136 -2.4560517 61 O -2.3836246 -0.0009828 0.1086681 -0.2616428 -1.8748473 -0.0114918 0.5140374 -0.1489381 -2.3274328 62 O -2.0850123 -0.1718804 -0.2883406 -0.2010700 -2.4099225 -0.0147653 -0.0144312 0.1681239 -1.9544092 63 O -2.0850123 0.1718804 -0.2883406 0.2010700 -2.4099225 0.0147653 -0.0144312 -0.1681239 -1.9544092 64 O -1.9997253 0.1352434 0.2066101 0.2366310 -2.4300659 0.2396068 -0.0081461 -0.0109204 -1.9600257 ---------------------------------------------------------------------------- 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: 9360 Number of blocks in projector: 9360 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 219 eigenvectors found. (2) Block: 548 / 548 (2) 276 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 63 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 224 eigenvectors found. (2) Block: 548 / 548 (2) 281 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 522 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 275 eigenvectors found. (2) Complementary block size: 51 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 122 (1) Compute compressed projector. (1) Use standard solver. (1) 90 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1072 / 1072 (2) Block: 250 / 572 (2) 238 eigenvectors found. (2) Block: 500 / 572 (2) 241 eigenvectors found. (2) Block: 572 / 572 (2) 56 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1072 / 1072 (2) Block: 250 / 572 (2) 238 eigenvectors found. (2) Block: 500 / 572 (2) 241 eigenvectors found. (2) Block: 572 / 572 (2) 56 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1072 / 1072 (2) Block: 250 / 572 (2) 238 eigenvectors found. (2) Block: 500 / 572 (2) 241 eigenvectors found. (2) Block: 572 / 572 (2) 56 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9360, 9216), data: False |-- (1072, 1056), data: False |-- (1072, 16), data: (1072, 32) @ (32, 16) |-- (572, 556), data: False |-- (572, 21), data: (572, 37) @ (37, 21) |-- (72, 56), data: True |-- (250, 241), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1072, 1056), data: False |-- (1072, 16), data: (1072, 32) @ (32, 16) |-- (572, 556), data: False |-- (572, 21), data: (572, 37) @ (37, 21) |-- (72, 56), data: True |-- (250, 241), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1072, 1056), data: False |-- (1072, 16), data: (1072, 32) @ (32, 16) |-- (572, 556), data: False |-- (572, 21), data: (572, 37) @ (37, 21) |-- (72, 56), data: True |-- (250, 241), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2016), data: False |-- (2048, 90), data: (2048, 122) @ (122, 90) |-- (548, 520), data: False |-- (548, 23), data: (548, 51) @ (51, 23) |-- (298, 275), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 14), data: (500, 46) @ (46, 14) |-- (250, 218), data: True |-- (250, 236), data: True |-- (500, 468), data: False |-- (500, 32), data: (500, 64) @ (64, 32) |-- (250, 218), data: True |-- (250, 218), data: True |-- (500, 470), data: False |-- (500, 24), data: (500, 54) @ (54, 24) |-- (250, 226), data: True |-- (250, 220), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 522), data: False |-- (548, 17), data: (548, 43) @ (43, 17) |-- (298, 281), data: True |-- (250, 224), data: True |-- (500, 468), data: False |-- (500, 22), data: (500, 54) @ (54, 22) |-- (250, 218), data: True |-- (250, 228), data: True |-- (500, 470), data: False |-- (500, 24), data: (500, 54) @ (54, 24) |-- (250, 226), data: True |-- (250, 220), data: True |-- (500, 468), data: False |-- (500, 31), data: (500, 63) @ (63, 31) |-- (250, 219), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 516), data: False |-- (548, 21), data: (548, 53) @ (53, 21) |-- (298, 276), data: True |-- (250, 219), data: True |-- (500, 468), data: False |-- (500, 24), data: (500, 56) @ (56, 24) |-- (250, 226), data: True |-- (250, 218), data: True |-- (500, 476), data: False |-- (500, 14), data: (500, 38) @ (38, 14) |-- (250, 236), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1920 - Time: 2.806 Solver_block: 200 / 1920 - Time: 2.438 Solver_block: 300 / 1920 - Time: 2.441 Solver_block: 400 / 1920 - Time: 2.438 Solver_block: 500 / 1920 - Time: 2.438 Solver_block: 600 / 1920 - Time: 2.439 Solver_block: 700 / 1920 - Time: 2.440 Solver_block: 800 / 1920 - Time: 2.438 Solver_block: 900 / 1920 - Time: 2.446 Solver_block: 1000 / 1920 - Time: 2.444 Solver_block: 1100 / 1920 - Time: 2.439 Solver_block: 1200 / 1920 - Time: 2.438 Solver_block: 1300 / 1920 - Time: 2.446 Solver_block: 1400 / 1920 - Time: 2.442 Solver_block: 1500 / 1920 - Time: 2.443 Solver_block: 1600 / 1920 - Time: 2.441 Solver_block: 1700 / 1920 - Time: 2.438 Solver_block: 1800 / 1920 - Time: 2.434 Solver_block: 1900 / 1920 - Time: 2.436 Solver_block: 1920 / 1920 - Time: 0.778 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 48.952 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) 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: 9360 Number of blocks in projector: 9360 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 219 eigenvectors found. (2) Block: 548 / 548 (2) 276 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 63 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 224 eigenvectors found. (2) Block: 548 / 548 (2) 281 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 522 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 275 eigenvectors found. (2) Complementary block size: 51 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 122 (1) Compute compressed projector. (1) Use standard solver. (1) 90 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1072 / 1072 (2) Block: 250 / 572 (2) 238 eigenvectors found. (2) Block: 500 / 572 (2) 241 eigenvectors found. (2) Block: 572 / 572 (2) 56 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1072 / 1072 (2) Block: 250 / 572 (2) 238 eigenvectors found. (2) Block: 500 / 572 (2) 241 eigenvectors found. (2) Block: 572 / 572 (2) 56 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1072 / 1072 (2) Block: 250 / 572 (2) 238 eigenvectors found. (2) Block: 500 / 572 (2) 241 eigenvectors found. (2) Block: 572 / 572 (2) 56 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9360, 9216), data: False |-- (1072, 1056), data: False |-- (1072, 16), data: (1072, 32) @ (32, 16) |-- (572, 556), data: False |-- (572, 21), data: (572, 37) @ (37, 21) |-- (72, 56), data: True |-- (250, 241), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1072, 1056), data: False |-- (1072, 16), data: (1072, 32) @ (32, 16) |-- (572, 556), data: False |-- (572, 21), data: (572, 37) @ (37, 21) |-- (72, 56), data: True |-- (250, 241), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1072, 1056), data: False |-- (1072, 16), data: (1072, 32) @ (32, 16) |-- (572, 556), data: False |-- (572, 21), data: (572, 37) @ (37, 21) |-- (72, 56), data: True |-- (250, 241), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2016), data: False |-- (2048, 90), data: (2048, 122) @ (122, 90) |-- (548, 520), data: False |-- (548, 23), data: (548, 51) @ (51, 23) |-- (298, 275), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 14), data: (500, 46) @ (46, 14) |-- (250, 218), data: True |-- (250, 236), data: True |-- (500, 468), data: False |-- (500, 32), data: (500, 64) @ (64, 32) |-- (250, 218), data: True |-- (250, 218), data: True |-- (500, 470), data: False |-- (500, 24), data: (500, 54) @ (54, 24) |-- (250, 226), data: True |-- (250, 220), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 522), data: False |-- (548, 17), data: (548, 43) @ (43, 17) |-- (298, 281), data: True |-- (250, 224), data: True |-- (500, 468), data: False |-- (500, 22), data: (500, 54) @ (54, 22) |-- (250, 218), data: True |-- (250, 228), data: True |-- (500, 470), data: False |-- (500, 24), data: (500, 54) @ (54, 24) |-- (250, 226), data: True |-- (250, 220), data: True |-- (500, 468), data: False |-- (500, 31), data: (500, 63) @ (63, 31) |-- (250, 219), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 516), data: False |-- (548, 21), data: (548, 53) @ (53, 21) |-- (298, 276), data: True |-- (250, 219), data: True |-- (500, 468), data: False |-- (500, 24), data: (500, 56) @ (56, 24) |-- (250, 226), data: True |-- (250, 218), data: True |-- (500, 476), data: False |-- (500, 14), data: (500, 38) @ (38, 14) |-- (250, 236), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) 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 15:25:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:25:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.451410780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.906578100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.172607879999999 Atomic positions (fractional): 1 Rb 0.89891719492176 0.95803519152969 0.49051246778967 85.468 2 Rb 0.85155492942928 0.31105760490315 0.93990055755543 85.468 3 Rb 0.52459585505496 0.45420630287003 0.01783884814043 85.468 4 Rb 0.10108280507824 0.45803519152969 0.00948753221033 85.468 5 Rb 0.35155492942928 0.18894239509685 0.06009944244457 85.468 6 Rb 0.65984226808103 0.47171075581261 0.73688750631890 85.468 7 Rb 0.38947667195607 0.23201768757066 0.34992766914956 85.468 8 Rb 0.73257471126396 0.25253270508476 0.18417100367268 85.468 9 Rb 0.23257471126395 0.24746729491524 0.81582899632732 85.468 10 Rb 0.88947667195607 0.26798231242934 0.65007233085044 85.468 11 Rb 0.84015773191897 0.52828924418739 0.23688750631890 85.468 12 Rb 0.98800770742318 0.24872217059531 0.36300076172450 85.468 13 Rb 0.76742528873604 0.74746729491524 0.68417100367268 85.468 14 Rb 0.81588354653244 0.96027537360950 0.23199168904371 85.468 15 Rb 0.26742528873604 0.75253270508476 0.31582899632732 85.468 16 Rb 0.01199229257682 0.74872217059531 0.13699923827550 85.468 17 Rb 0.14844507057072 0.81105760490315 0.56009944244457 85.468 18 Rb 0.97540414494504 0.54579369712996 0.51783884814043 85.468 19 Rb 0.48800770742318 0.25127782940469 0.63699923827550 85.468 20 Rb 0.02459585505496 0.04579369712996 0.98216115185957 85.468 21 Rb 0.34015773191897 0.97171075581261 0.76311249368110 85.468 22 Rb 0.31588354653244 0.53972462639050 0.76800831095629 85.468 23 Rb 0.68411645346756 0.03972462639050 0.73199168904371 85.468 24 Rb 0.39891719492176 0.54196480847031 0.50948753221033 85.468 25 Rb 0.51199229257682 0.75127782940469 0.86300076172450 85.468 26 Rb 0.18411645346756 0.46027537360950 0.26800831095629 85.468 27 Rb 0.61052332804393 0.73201768757066 0.15007233085044 85.468 28 Rb 0.60108280507824 0.04196480847031 0.99051246778967 85.468 29 Rb 0.15984226808103 0.02828924418739 0.26311249368110 85.468 30 Rb 0.64844507057072 0.68894239509685 0.43990055755543 85.468 31 Rb 0.11052332804393 0.76798231242934 0.84992766914956 85.468 32 Rb 0.47540414494504 0.95420630287004 0.48216115185957 85.468 33 Al 0.05764599617423 0.24556336717062 0.13698928670339 26.982 34 Al 0.44235400382577 0.75443663282938 0.63698928670339 26.982 35 Al 0.94235400382577 0.74556336717062 0.36301071329661 26.982 36 Al 0.55764599617423 0.25443663282938 0.86301071329661 26.982 37 Au 0.68755892202285 0.38443792201251 0.44391169634007 196.967 38 Au 0.30458093733099 0.66623959105260 0.04844299228385 196.967 39 Au 0.69541906266901 0.16623959105260 0.45155700771615 196.967 40 Au 0.03105266248653 0.03151604375545 0.71056862716720 196.967 41 Au 0.31244107797715 0.88443792201251 0.05608830365993 196.967 42 Au 0.96894733751347 0.53151604375545 0.78943137283280 196.967 43 Au 0.53105266248653 0.46848395624455 0.28943137283280 196.967 44 Au 0.18755892202285 0.11556207798749 0.55608830365993 196.967 45 Au 0.81244107797715 0.61556207798749 0.94391169634007 196.967 46 Au 0.80458093733099 0.83376040894740 0.95155700771615 196.967 47 Au 0.19541906266901 0.33376040894740 0.54844299228385 196.967 48 Au 0.46894733751347 0.96848395624455 0.21056862716720 196.967 49 O 0.80644700410227 0.74362249277971 0.27846968644639 15.999 50 O 0.89357710019095 0.74532917986072 0.49447530929199 15.999 51 O 0.46962444738468 0.13798413220332 0.83513381016877 15.999 52 O 0.19355299589773 0.24362249277971 0.22153031355361 15.999 53 O 0.03037555261532 0.86201586779668 0.33513381016878 15.999 54 O 0.30644700410227 0.75637750722029 0.72153031355361 15.999 55 O 0.04231984401633 0.63471346854973 0.33416134296812 15.999 56 O 0.10642289980905 0.24532917986072 0.00552469070801 15.999 57 O 0.53037555261532 0.63798413220332 0.66486618983123 15.999 58 O 0.95768015598367 0.13471346854973 0.16583865703188 15.999 59 O 0.39357710019095 0.75467082013928 0.50552469070801 15.999 60 O 0.60642289980905 0.25467082013928 0.99447530929199 15.999 61 O 0.69355299589773 0.25637750722029 0.77846968644639 15.999 62 O 0.54231984401633 0.86528653145027 0.66583865703188 15.999 63 O 0.45768015598367 0.36528653145027 0.83416134296812 15.999 64 O 0.96962444738468 0.36201586779668 0.16486618983123 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.902821560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.906578100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.172607879999999 Atomic positions (fractional): 1 Rb 0.44945859746088 0.95803519152969 0.49051246778967 85.468 > 1 2 Rb 0.94945859746088 0.95803519152969 0.49051246778967 85.468 > 1 3 Rb 0.42577746471464 0.31105760490315 0.93990055755543 85.468 > 3 4 Rb 0.92577746471464 0.31105760490315 0.93990055755543 85.468 > 3 5 Rb 0.26229792752748 0.45420630287003 0.01783884814043 85.468 > 5 6 Rb 0.76229792752748 0.45420630287003 0.01783884814043 85.468 > 5 7 Rb 0.05054140253912 0.45803519152969 0.00948753221033 85.468 > 7 8 Rb 0.55054140253912 0.45803519152969 0.00948753221033 85.468 > 7 9 Rb 0.17577746471464 0.18894239509685 0.06009944244457 85.468 > 9 10 Rb 0.67577746471464 0.18894239509685 0.06009944244457 85.468 > 9 11 Rb 0.32992113404052 0.47171075581261 0.73688750631890 85.468 > 11 12 Rb 0.82992113404052 0.47171075581261 0.73688750631890 85.468 > 11 13 Rb 0.19473833597803 0.23201768757066 0.34992766914956 85.468 > 13 14 Rb 0.69473833597803 0.23201768757066 0.34992766914956 85.468 > 13 15 Rb 0.36628735563198 0.25253270508476 0.18417100367268 85.468 > 15 16 Rb 0.86628735563198 0.25253270508476 0.18417100367268 85.468 > 15 17 Rb 0.11628735563198 0.24746729491524 0.81582899632732 85.468 > 17 18 Rb 0.61628735563198 0.24746729491524 0.81582899632732 85.468 > 17 19 Rb 0.44473833597803 0.26798231242934 0.65007233085044 85.468 > 19 20 Rb 0.94473833597803 0.26798231242934 0.65007233085044 85.468 > 19 21 Rb 0.42007886595948 0.52828924418739 0.23688750631890 85.468 > 21 22 Rb 0.92007886595948 0.52828924418739 0.23688750631890 85.468 > 21 23 Rb 0.49400385371159 0.24872217059531 0.36300076172450 85.468 > 23 24 Rb 0.99400385371159 0.24872217059531 0.36300076172450 85.468 > 23 25 Rb 0.38371264436802 0.74746729491524 0.68417100367268 85.468 > 25 26 Rb 0.88371264436802 0.74746729491524 0.68417100367268 85.468 > 25 27 Rb 0.40794177326622 0.96027537360950 0.23199168904371 85.468 > 27 28 Rb 0.90794177326622 0.96027537360950 0.23199168904371 85.468 > 27 29 Rb 0.13371264436802 0.75253270508476 0.31582899632732 85.468 > 29 30 Rb 0.63371264436802 0.75253270508476 0.31582899632732 85.468 > 29 31 Rb 0.00599614628841 0.74872217059531 0.13699923827550 85.468 > 31 32 Rb 0.50599614628841 0.74872217059531 0.13699923827550 85.468 > 31 33 Rb 0.07422253528536 0.81105760490315 0.56009944244457 85.468 > 33 34 Rb 0.57422253528536 0.81105760490315 0.56009944244457 85.468 > 33 35 Rb 0.48770207247252 0.54579369712996 0.51783884814043 85.468 > 35 36 Rb 0.98770207247252 0.54579369712996 0.51783884814043 85.468 > 35 37 Rb 0.24400385371159 0.25127782940469 0.63699923827550 85.468 > 37 38 Rb 0.74400385371159 0.25127782940469 0.63699923827550 85.468 > 37 39 Rb 0.01229792752748 0.04579369712996 0.98216115185957 85.468 > 39 40 Rb 0.51229792752748 0.04579369712996 0.98216115185957 85.468 > 39 41 Rb 0.17007886595948 0.97171075581261 0.76311249368110 85.468 > 41 42 Rb 0.67007886595948 0.97171075581261 0.76311249368110 85.468 > 41 43 Rb 0.15794177326622 0.53972462639050 0.76800831095629 85.468 > 43 44 Rb 0.65794177326622 0.53972462639050 0.76800831095629 85.468 > 43 45 Rb 0.34205822673378 0.03972462639050 0.73199168904371 85.468 > 45 46 Rb 0.84205822673378 0.03972462639050 0.73199168904371 85.468 > 45 47 Rb 0.19945859746088 0.54196480847031 0.50948753221033 85.468 > 47 48 Rb 0.69945859746088 0.54196480847031 0.50948753221033 85.468 > 47 49 Rb 0.25599614628841 0.75127782940469 0.86300076172450 85.468 > 49 50 Rb 0.75599614628841 0.75127782940469 0.86300076172450 85.468 > 49 51 Rb 0.09205822673378 0.46027537360950 0.26800831095629 85.468 > 51 52 Rb 0.59205822673378 0.46027537360950 0.26800831095629 85.468 > 51 53 Rb 0.30526166402197 0.73201768757066 0.15007233085044 85.468 > 53 54 Rb 0.80526166402197 0.73201768757066 0.15007233085044 85.468 > 53 55 Rb 0.30054140253912 0.04196480847031 0.99051246778967 85.468 > 55 56 Rb 0.80054140253912 0.04196480847031 0.99051246778967 85.468 > 55 57 Rb 0.07992113404052 0.02828924418739 0.26311249368110 85.468 > 57 58 Rb 0.57992113404052 0.02828924418739 0.26311249368110 85.468 > 57 59 Rb 0.32422253528536 0.68894239509685 0.43990055755543 85.468 > 59 60 Rb 0.82422253528536 0.68894239509685 0.43990055755543 85.468 > 59 61 Rb 0.05526166402197 0.76798231242934 0.84992766914956 85.468 > 61 62 Rb 0.55526166402197 0.76798231242934 0.84992766914956 85.468 > 61 63 Rb 0.23770207247252 0.95420630287004 0.48216115185957 85.468 > 63 64 Rb 0.73770207247252 0.95420630287004 0.48216115185957 85.468 > 63 65 Al 0.02882299808712 0.24556336717062 0.13698928670339 26.982 > 65 66 Al 0.52882299808712 0.24556336717062 0.13698928670339 26.982 > 65 67 Al 0.22117700191288 0.75443663282938 0.63698928670339 26.982 > 67 68 Al 0.72117700191288 0.75443663282938 0.63698928670339 26.982 > 67 69 Al 0.47117700191288 0.74556336717062 0.36301071329661 26.982 > 69 70 Al 0.97117700191288 0.74556336717062 0.36301071329661 26.982 > 69 71 Al 0.27882299808712 0.25443663282938 0.86301071329661 26.982 > 71 72 Al 0.77882299808712 0.25443663282938 0.86301071329661 26.982 > 71 73 Au 0.34377946101142 0.38443792201251 0.44391169634007 196.967 > 73 74 Au 0.84377946101142 0.38443792201251 0.44391169634007 196.967 > 73 75 Au 0.15229046866550 0.66623959105260 0.04844299228385 196.967 > 75 76 Au 0.65229046866550 0.66623959105260 0.04844299228385 196.967 > 75 77 Au 0.34770953133450 0.16623959105260 0.45155700771615 196.967 > 77 78 Au 0.84770953133450 0.16623959105260 0.45155700771615 196.967 > 77 79 Au 0.01552633124326 0.03151604375545 0.71056862716720 196.967 > 79 80 Au 0.51552633124326 0.03151604375545 0.71056862716720 196.967 > 79 81 Au 0.15622053898858 0.88443792201251 0.05608830365993 196.967 > 81 82 Au 0.65622053898858 0.88443792201251 0.05608830365993 196.967 > 81 83 Au 0.48447366875674 0.53151604375545 0.78943137283280 196.967 > 83 84 Au 0.98447366875674 0.53151604375545 0.78943137283280 196.967 > 83 85 Au 0.26552633124326 0.46848395624455 0.28943137283280 196.967 > 85 86 Au 0.76552633124326 0.46848395624455 0.28943137283280 196.967 > 85 87 Au 0.09377946101142 0.11556207798749 0.55608830365993 196.967 > 87 88 Au 0.59377946101142 0.11556207798749 0.55608830365993 196.967 > 87 89 Au 0.40622053898858 0.61556207798749 0.94391169634007 196.967 > 89 90 Au 0.90622053898858 0.61556207798749 0.94391169634007 196.967 > 89 91 Au 0.40229046866550 0.83376040894740 0.95155700771615 196.967 > 91 92 Au 0.90229046866550 0.83376040894740 0.95155700771615 196.967 > 91 93 Au 0.09770953133450 0.33376040894740 0.54844299228385 196.967 > 93 94 Au 0.59770953133450 0.33376040894740 0.54844299228385 196.967 > 93 95 Au 0.23447366875674 0.96848395624455 0.21056862716720 196.967 > 95 96 Au 0.73447366875674 0.96848395624455 0.21056862716720 196.967 > 95 97 O 0.40322350205113 0.74362249277971 0.27846968644639 15.999 > 97 98 O 0.90322350205113 0.74362249277971 0.27846968644639 15.999 > 97 99 O 0.44678855009548 0.74532917986072 0.49447530929199 15.999 > 99 100 O 0.94678855009548 0.74532917986072 0.49447530929199 15.999 > 99 101 O 0.23481222369234 0.13798413220332 0.83513381016877 15.999 > 101 102 O 0.73481222369234 0.13798413220332 0.83513381016877 15.999 > 101 103 O 0.09677649794887 0.24362249277971 0.22153031355361 15.999 > 103 104 O 0.59677649794887 0.24362249277971 0.22153031355361 15.999 > 103 105 O 0.01518777630766 0.86201586779668 0.33513381016878 15.999 > 105 106 O 0.51518777630766 0.86201586779668 0.33513381016878 15.999 > 105 107 O 0.15322350205113 0.75637750722029 0.72153031355361 15.999 > 107 108 O 0.65322350205113 0.75637750722029 0.72153031355361 15.999 > 107 109 O 0.02115992200816 0.63471346854973 0.33416134296812 15.999 > 109 110 O 0.52115992200816 0.63471346854973 0.33416134296812 15.999 > 109 111 O 0.05321144990452 0.24532917986072 0.00552469070801 15.999 > 111 112 O 0.55321144990452 0.24532917986072 0.00552469070801 15.999 > 111 113 O 0.26518777630766 0.63798413220332 0.66486618983123 15.999 > 113 114 O 0.76518777630766 0.63798413220332 0.66486618983123 15.999 > 113 115 O 0.47884007799184 0.13471346854973 0.16583865703188 15.999 > 115 116 O 0.97884007799184 0.13471346854973 0.16583865703188 15.999 > 115 117 O 0.19678855009548 0.75467082013928 0.50552469070801 15.999 > 117 118 O 0.69678855009548 0.75467082013928 0.50552469070801 15.999 > 117 119 O 0.30321144990452 0.25467082013928 0.99447530929199 15.999 > 119 120 O 0.80321144990452 0.25467082013928 0.99447530929199 15.999 > 119 121 O 0.34677649794887 0.25637750722029 0.77846968644639 15.999 > 121 122 O 0.84677649794887 0.25637750722029 0.77846968644639 15.999 > 121 123 O 0.27115992200816 0.86528653145027 0.66583865703188 15.999 > 123 124 O 0.77115992200816 0.86528653145027 0.66583865703188 15.999 > 123 125 O 0.22884007799184 0.36528653145027 0.83416134296812 15.999 > 125 126 O 0.72884007799184 0.36528653145027 0.83416134296812 15.999 > 125 127 O 0.48481222369234 0.36201586779668 0.16486618983123 15.999 > 127 128 O 0.98481222369234 0.36201586779668 0.16486618983123 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1933791 0.0000000 0.0000000 0.0000000 5.3085313 0.0000000 0.0000000 0.0000000 4.4261096 -------------------------- Born effective charges -------------------------- 1 Rb 0.9408332 -0.0735356 -0.0589951 0.0721106 1.5292526 0.4275451 0.0086777 0.2001220 1.0249801 2 Rb 1.3728804 0.0626773 0.2597766 0.1635134 1.1579436 -0.0858037 0.2700682 0.0220496 1.1771970 3 Rb 0.9176716 0.0166366 0.0978988 -0.0572849 1.3551989 0.0954420 -0.0562658 0.2927519 1.2739167 4 Rb 0.9408332 0.0735356 -0.0589951 -0.0721106 1.5292526 -0.4275451 0.0086777 -0.2001220 1.0249801 5 Rb 1.3728804 -0.0626773 -0.2597766 -0.1635134 1.1579436 -0.0858037 -0.2700682 0.0220496 1.1771970 6 Rb 1.0262951 0.0430575 0.1372810 0.1262116 1.2302049 0.0211687 -0.0115751 -0.0823674 1.0545726 7 Rb 1.3708994 0.1899121 0.0450244 0.0952067 0.9898467 0.1408936 -0.0388790 0.1423605 1.1627527 8 Rb 1.3694741 0.0422149 -0.0781454 0.0595105 1.0777279 0.0154735 0.0202393 0.1135988 1.1880009 9 Rb 1.3694741 -0.0422149 0.0781454 -0.0595105 1.0777279 0.0154735 -0.0202393 0.1135988 1.1880009 10 Rb 1.3708994 -0.1899121 -0.0450244 -0.0952067 0.9898467 0.1408936 0.0388790 0.1423605 1.1627527 11 Rb 1.0262951 0.0430575 -0.1372810 0.1262116 1.2302049 -0.0211687 0.0115751 0.0823674 1.0545726 12 Rb 1.2306417 -0.0600822 -0.2811011 -0.1463323 0.8089196 -0.0005968 0.1400171 -0.0123208 1.3898340 13 Rb 1.3694741 0.0422149 0.0781454 0.0595105 1.0777279 -0.0154735 -0.0202393 -0.1135988 1.1880009 14 Rb 1.2264645 -0.0699325 -0.0248569 0.0823209 1.3901767 0.1248009 0.1788381 -0.0169028 1.0452805 15 Rb 1.3694741 -0.0422149 -0.0781454 -0.0595105 1.0777279 -0.0154735 0.0202393 -0.1135988 1.1880009 16 Rb 1.2306417 0.0600822 -0.2811011 0.1463323 0.8089196 0.0005968 0.1400171 0.0123208 1.3898340 17 Rb 1.3728804 -0.0626773 0.2597766 -0.1635134 1.1579436 0.0858037 0.2700682 -0.0220496 1.1771970 18 Rb 0.9176716 0.0166366 -0.0978988 -0.0572849 1.3551989 -0.0954420 0.0562658 -0.2927519 1.2739167 19 Rb 1.2306417 0.0600822 0.2811011 0.1463323 0.8089196 -0.0005968 -0.1400171 -0.0123208 1.3898340 20 Rb 0.9176716 -0.0166366 -0.0978988 0.0572849 1.3551989 0.0954420 0.0562658 0.2927519 1.2739167 21 Rb 1.0262951 -0.0430575 0.1372810 -0.1262116 1.2302049 -0.0211687 -0.0115751 0.0823674 1.0545726 22 Rb 1.2264645 0.0699325 0.0248569 -0.0823209 1.3901767 0.1248009 -0.1788381 -0.0169028 1.0452805 23 Rb 1.2264645 -0.0699325 0.0248569 0.0823209 1.3901767 -0.1248009 -0.1788381 0.0169028 1.0452805 24 Rb 0.9408332 0.0735356 0.0589951 -0.0721106 1.5292526 0.4275451 -0.0086777 0.2001220 1.0249801 25 Rb 1.2306417 -0.0600822 0.2811011 -0.1463323 0.8089196 0.0005968 -0.1400171 0.0123208 1.3898340 26 Rb 1.2264645 0.0699325 -0.0248569 -0.0823209 1.3901767 -0.1248009 0.1788381 0.0169028 1.0452805 27 Rb 1.3708994 -0.1899121 0.0450244 -0.0952067 0.9898467 -0.1408936 -0.0388790 -0.1423605 1.1627527 28 Rb 0.9408332 -0.0735356 0.0589951 0.0721106 1.5292526 -0.4275451 -0.0086777 -0.2001220 1.0249801 29 Rb 1.0262951 -0.0430575 -0.1372810 -0.1262116 1.2302049 0.0211687 0.0115751 -0.0823674 1.0545726 30 Rb 1.3728804 0.0626773 -0.2597766 0.1635134 1.1579436 0.0858037 -0.2700682 -0.0220496 1.1771970 31 Rb 1.3708994 0.1899121 -0.0450244 0.0952067 0.9898467 -0.1408936 0.0388790 -0.1423605 1.1627527 32 Rb 0.9176716 -0.0166366 0.0978988 0.0572849 1.3551989 -0.0954420 -0.0562658 -0.2927519 1.2739167 33 Al 1.9820545 -0.0314260 -0.1404099 -0.1415029 2.2534572 -0.0893415 0.2585989 0.0187849 2.3863067 34 Al 1.9820545 -0.0314260 0.1404099 -0.1415029 2.2534572 0.0893415 -0.2585989 -0.0187849 2.3863067 35 Al 1.9820545 0.0314260 -0.1404099 0.1415029 2.2534572 0.0893415 0.2585989 -0.0187849 2.3863067 36 Al 1.9820545 0.0314260 0.1404099 0.1415029 2.2534572 -0.0893415 -0.2585989 0.0187849 2.3863067 37 Au -1.0759779 -0.1941801 -0.0128493 -0.0597970 -1.0039936 -0.0855276 -0.0627514 -0.2366780 -1.0618029 38 Au -1.1810519 -0.1418914 -0.0311202 0.0362086 -0.5830784 0.0692190 0.0304387 -0.1152292 -1.1370991 39 Au -1.1810519 0.1418914 -0.0311202 -0.0362086 -0.5830784 -0.0692190 0.0304387 0.1152292 -1.1370991 40 Au -0.9022574 0.0426122 -0.2993890 0.0124393 -1.1219443 0.1363921 -0.2812383 0.1196466 -0.8060199 41 Au -1.0759779 0.1941801 -0.0128493 0.0597970 -1.0039936 0.0855276 -0.0627514 0.2366780 -1.0618029 42 Au -0.9022574 -0.0426122 -0.2993890 -0.0124393 -1.1219443 -0.1363921 -0.2812383 -0.1196466 -0.8060199 43 Au -0.9022574 -0.0426122 0.2993890 -0.0124393 -1.1219443 0.1363921 0.2812383 0.1196466 -0.8060199 44 Au -1.0759779 0.1941801 0.0128493 0.0597970 -1.0039936 -0.0855276 0.0627514 -0.2366780 -1.0618029 45 Au -1.0759779 -0.1941801 0.0128493 -0.0597970 -1.0039936 0.0855276 0.0627514 0.2366780 -1.0618029 46 Au -1.1810519 0.1418914 0.0311202 -0.0362086 -0.5830784 0.0692190 -0.0304387 -0.1152292 -1.1370991 47 Au -1.1810519 -0.1418914 0.0311202 0.0362086 -0.5830784 -0.0692190 -0.0304387 0.1152292 -1.1370991 48 Au -0.9022574 0.0426122 0.2993890 0.0124393 -1.1219443 -0.1363921 0.2812383 -0.1196466 -0.8060199 49 O -2.3836246 -0.0009828 -0.1086681 -0.2616428 -1.8748473 0.0114918 -0.5140374 0.1489381 -2.3274328 50 O -1.8095651 -0.1240807 0.2661384 -0.2334768 -2.3688764 -0.1280573 0.1667856 0.0992136 -2.4560517 51 O -1.9997253 -0.1352434 -0.2066101 -0.2366310 -2.4300659 0.2396068 0.0081461 -0.0109204 -1.9600257 52 O -2.3836246 0.0009828 -0.1086681 0.2616428 -1.8748473 -0.0114918 -0.5140374 -0.1489381 -2.3274328 53 O -1.9997253 -0.1352434 0.2066101 -0.2366310 -2.4300659 -0.2396068 -0.0081461 0.0109204 -1.9600257 54 O -2.3836246 0.0009828 0.1086681 0.2616428 -1.8748473 0.0114918 0.5140374 0.1489381 -2.3274328 55 O -2.0850123 0.1718804 0.2883406 0.2010700 -2.4099225 -0.0147653 0.0144312 0.1681239 -1.9544092 56 O -1.8095651 0.1240807 0.2661384 0.2334768 -2.3688764 0.1280573 0.1667856 -0.0992136 -2.4560517 57 O -1.9997253 0.1352434 -0.2066101 0.2366310 -2.4300659 -0.2396068 0.0081461 0.0109204 -1.9600257 58 O -2.0850123 -0.1718804 0.2883406 -0.2010700 -2.4099225 0.0147653 0.0144312 -0.1681239 -1.9544092 59 O -1.8095651 0.1240807 -0.2661384 0.2334768 -2.3688764 -0.1280573 -0.1667856 0.0992136 -2.4560517 60 O -1.8095651 -0.1240807 -0.2661384 -0.2334768 -2.3688764 0.1280573 -0.1667856 -0.0992136 -2.4560517 61 O -2.3836246 -0.0009828 0.1086681 -0.2616428 -1.8748473 -0.0114918 0.5140374 -0.1489381 -2.3274328 62 O -2.0850123 -0.1718804 -0.2883406 -0.2010700 -2.4099225 -0.0147653 -0.0144312 0.1681239 -1.9544092 63 O -2.0850123 0.1718804 -0.2883406 0.2010700 -2.4099225 0.0147653 -0.0144312 -0.1681239 -1.9544092 64 O -1.9997253 0.1352434 0.2066101 0.2366310 -2.4300659 0.2396068 -0.0081461 -0.0109204 -1.9600257 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 11, 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[ 13, 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[ 15, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 27, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 75, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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[ 99, 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[ 101, 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[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:26:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:26:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.451410780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.906578100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.172607879999999 Atomic positions (fractional): 1 Rb 0.89891719492176 0.95803519152969 0.49051246778967 85.468 2 Rb 0.85155492942928 0.31105760490315 0.93990055755543 85.468 3 Rb 0.52459585505496 0.45420630287003 0.01783884814043 85.468 4 Rb 0.10108280507824 0.45803519152969 0.00948753221033 85.468 5 Rb 0.35155492942928 0.18894239509685 0.06009944244457 85.468 6 Rb 0.65984226808103 0.47171075581261 0.73688750631890 85.468 7 Rb 0.38947667195607 0.23201768757066 0.34992766914956 85.468 8 Rb 0.73257471126396 0.25253270508476 0.18417100367268 85.468 9 Rb 0.23257471126395 0.24746729491524 0.81582899632732 85.468 10 Rb 0.88947667195607 0.26798231242934 0.65007233085044 85.468 11 Rb 0.84015773191897 0.52828924418739 0.23688750631890 85.468 12 Rb 0.98800770742318 0.24872217059531 0.36300076172450 85.468 13 Rb 0.76742528873604 0.74746729491524 0.68417100367268 85.468 14 Rb 0.81588354653244 0.96027537360950 0.23199168904371 85.468 15 Rb 0.26742528873604 0.75253270508476 0.31582899632732 85.468 16 Rb 0.01199229257682 0.74872217059531 0.13699923827550 85.468 17 Rb 0.14844507057072 0.81105760490315 0.56009944244457 85.468 18 Rb 0.97540414494504 0.54579369712996 0.51783884814043 85.468 19 Rb 0.48800770742318 0.25127782940469 0.63699923827550 85.468 20 Rb 0.02459585505496 0.04579369712996 0.98216115185957 85.468 21 Rb 0.34015773191897 0.97171075581261 0.76311249368110 85.468 22 Rb 0.31588354653244 0.53972462639050 0.76800831095629 85.468 23 Rb 0.68411645346756 0.03972462639050 0.73199168904371 85.468 24 Rb 0.39891719492176 0.54196480847031 0.50948753221033 85.468 25 Rb 0.51199229257682 0.75127782940469 0.86300076172450 85.468 26 Rb 0.18411645346756 0.46027537360950 0.26800831095629 85.468 27 Rb 0.61052332804393 0.73201768757066 0.15007233085044 85.468 28 Rb 0.60108280507824 0.04196480847031 0.99051246778967 85.468 29 Rb 0.15984226808103 0.02828924418739 0.26311249368110 85.468 30 Rb 0.64844507057072 0.68894239509685 0.43990055755543 85.468 31 Rb 0.11052332804393 0.76798231242934 0.84992766914956 85.468 32 Rb 0.47540414494504 0.95420630287004 0.48216115185957 85.468 33 Al 0.05764599617423 0.24556336717062 0.13698928670339 26.982 34 Al 0.44235400382577 0.75443663282938 0.63698928670339 26.982 35 Al 0.94235400382577 0.74556336717062 0.36301071329661 26.982 36 Al 0.55764599617423 0.25443663282938 0.86301071329661 26.982 37 Au 0.68755892202285 0.38443792201251 0.44391169634007 196.967 38 Au 0.30458093733099 0.66623959105260 0.04844299228385 196.967 39 Au 0.69541906266901 0.16623959105260 0.45155700771615 196.967 40 Au 0.03105266248653 0.03151604375545 0.71056862716720 196.967 41 Au 0.31244107797715 0.88443792201251 0.05608830365993 196.967 42 Au 0.96894733751347 0.53151604375545 0.78943137283280 196.967 43 Au 0.53105266248653 0.46848395624455 0.28943137283280 196.967 44 Au 0.18755892202285 0.11556207798749 0.55608830365993 196.967 45 Au 0.81244107797715 0.61556207798749 0.94391169634007 196.967 46 Au 0.80458093733099 0.83376040894740 0.95155700771615 196.967 47 Au 0.19541906266901 0.33376040894740 0.54844299228385 196.967 48 Au 0.46894733751347 0.96848395624455 0.21056862716720 196.967 49 O 0.80644700410227 0.74362249277971 0.27846968644639 15.999 50 O 0.89357710019095 0.74532917986072 0.49447530929199 15.999 51 O 0.46962444738468 0.13798413220332 0.83513381016877 15.999 52 O 0.19355299589773 0.24362249277971 0.22153031355361 15.999 53 O 0.03037555261532 0.86201586779668 0.33513381016878 15.999 54 O 0.30644700410227 0.75637750722029 0.72153031355361 15.999 55 O 0.04231984401633 0.63471346854973 0.33416134296812 15.999 56 O 0.10642289980905 0.24532917986072 0.00552469070801 15.999 57 O 0.53037555261532 0.63798413220332 0.66486618983123 15.999 58 O 0.95768015598367 0.13471346854973 0.16583865703188 15.999 59 O 0.39357710019095 0.75467082013928 0.50552469070801 15.999 60 O 0.60642289980905 0.25467082013928 0.99447530929199 15.999 61 O 0.69355299589773 0.25637750722029 0.77846968644639 15.999 62 O 0.54231984401633 0.86528653145027 0.66583865703188 15.999 63 O 0.45768015598367 0.36528653145027 0.83416134296812 15.999 64 O 0.96962444738468 0.36201586779668 0.16486618983123 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.902821560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.906578100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.172607879999999 Atomic positions (fractional): 1 Rb 0.44945859746088 0.95803519152969 0.49051246778967 85.468 > 1 2 Rb 0.94945859746088 0.95803519152969 0.49051246778967 85.468 > 1 3 Rb 0.42577746471464 0.31105760490315 0.93990055755543 85.468 > 3 4 Rb 0.92577746471464 0.31105760490315 0.93990055755543 85.468 > 3 5 Rb 0.26229792752748 0.45420630287003 0.01783884814043 85.468 > 5 6 Rb 0.76229792752748 0.45420630287003 0.01783884814043 85.468 > 5 7 Rb 0.05054140253912 0.45803519152969 0.00948753221033 85.468 > 7 8 Rb 0.55054140253912 0.45803519152969 0.00948753221033 85.468 > 7 9 Rb 0.17577746471464 0.18894239509685 0.06009944244457 85.468 > 9 10 Rb 0.67577746471464 0.18894239509685 0.06009944244457 85.468 > 9 11 Rb 0.32992113404052 0.47171075581261 0.73688750631890 85.468 > 11 12 Rb 0.82992113404052 0.47171075581261 0.73688750631890 85.468 > 11 13 Rb 0.19473833597803 0.23201768757066 0.34992766914956 85.468 > 13 14 Rb 0.69473833597803 0.23201768757066 0.34992766914956 85.468 > 13 15 Rb 0.36628735563198 0.25253270508476 0.18417100367268 85.468 > 15 16 Rb 0.86628735563198 0.25253270508476 0.18417100367268 85.468 > 15 17 Rb 0.11628735563198 0.24746729491524 0.81582899632732 85.468 > 17 18 Rb 0.61628735563198 0.24746729491524 0.81582899632732 85.468 > 17 19 Rb 0.44473833597803 0.26798231242934 0.65007233085044 85.468 > 19 20 Rb 0.94473833597803 0.26798231242934 0.65007233085044 85.468 > 19 21 Rb 0.42007886595948 0.52828924418739 0.23688750631890 85.468 > 21 22 Rb 0.92007886595948 0.52828924418739 0.23688750631890 85.468 > 21 23 Rb 0.49400385371159 0.24872217059531 0.36300076172450 85.468 > 23 24 Rb 0.99400385371159 0.24872217059531 0.36300076172450 85.468 > 23 25 Rb 0.38371264436802 0.74746729491524 0.68417100367268 85.468 > 25 26 Rb 0.88371264436802 0.74746729491524 0.68417100367268 85.468 > 25 27 Rb 0.40794177326622 0.96027537360950 0.23199168904371 85.468 > 27 28 Rb 0.90794177326622 0.96027537360950 0.23199168904371 85.468 > 27 29 Rb 0.13371264436802 0.75253270508476 0.31582899632732 85.468 > 29 30 Rb 0.63371264436802 0.75253270508476 0.31582899632732 85.468 > 29 31 Rb 0.00599614628841 0.74872217059531 0.13699923827550 85.468 > 31 32 Rb 0.50599614628841 0.74872217059531 0.13699923827550 85.468 > 31 33 Rb 0.07422253528536 0.81105760490315 0.56009944244457 85.468 > 33 34 Rb 0.57422253528536 0.81105760490315 0.56009944244457 85.468 > 33 35 Rb 0.48770207247252 0.54579369712996 0.51783884814043 85.468 > 35 36 Rb 0.98770207247252 0.54579369712996 0.51783884814043 85.468 > 35 37 Rb 0.24400385371159 0.25127782940469 0.63699923827550 85.468 > 37 38 Rb 0.74400385371159 0.25127782940469 0.63699923827550 85.468 > 37 39 Rb 0.01229792752748 0.04579369712996 0.98216115185957 85.468 > 39 40 Rb 0.51229792752748 0.04579369712996 0.98216115185957 85.468 > 39 41 Rb 0.17007886595948 0.97171075581261 0.76311249368110 85.468 > 41 42 Rb 0.67007886595948 0.97171075581261 0.76311249368110 85.468 > 41 43 Rb 0.15794177326622 0.53972462639050 0.76800831095629 85.468 > 43 44 Rb 0.65794177326622 0.53972462639050 0.76800831095629 85.468 > 43 45 Rb 0.34205822673378 0.03972462639050 0.73199168904371 85.468 > 45 46 Rb 0.84205822673378 0.03972462639050 0.73199168904371 85.468 > 45 47 Rb 0.19945859746088 0.54196480847031 0.50948753221033 85.468 > 47 48 Rb 0.69945859746088 0.54196480847031 0.50948753221033 85.468 > 47 49 Rb 0.25599614628841 0.75127782940469 0.86300076172450 85.468 > 49 50 Rb 0.75599614628841 0.75127782940469 0.86300076172450 85.468 > 49 51 Rb 0.09205822673378 0.46027537360950 0.26800831095629 85.468 > 51 52 Rb 0.59205822673378 0.46027537360950 0.26800831095629 85.468 > 51 53 Rb 0.30526166402197 0.73201768757066 0.15007233085044 85.468 > 53 54 Rb 0.80526166402197 0.73201768757066 0.15007233085044 85.468 > 53 55 Rb 0.30054140253912 0.04196480847031 0.99051246778967 85.468 > 55 56 Rb 0.80054140253912 0.04196480847031 0.99051246778967 85.468 > 55 57 Rb 0.07992113404052 0.02828924418739 0.26311249368110 85.468 > 57 58 Rb 0.57992113404052 0.02828924418739 0.26311249368110 85.468 > 57 59 Rb 0.32422253528536 0.68894239509685 0.43990055755543 85.468 > 59 60 Rb 0.82422253528536 0.68894239509685 0.43990055755543 85.468 > 59 61 Rb 0.05526166402197 0.76798231242934 0.84992766914956 85.468 > 61 62 Rb 0.55526166402197 0.76798231242934 0.84992766914956 85.468 > 61 63 Rb 0.23770207247252 0.95420630287004 0.48216115185957 85.468 > 63 64 Rb 0.73770207247252 0.95420630287004 0.48216115185957 85.468 > 63 65 Al 0.02882299808712 0.24556336717062 0.13698928670339 26.982 > 65 66 Al 0.52882299808712 0.24556336717062 0.13698928670339 26.982 > 65 67 Al 0.22117700191288 0.75443663282938 0.63698928670339 26.982 > 67 68 Al 0.72117700191288 0.75443663282938 0.63698928670339 26.982 > 67 69 Al 0.47117700191288 0.74556336717062 0.36301071329661 26.982 > 69 70 Al 0.97117700191288 0.74556336717062 0.36301071329661 26.982 > 69 71 Al 0.27882299808712 0.25443663282938 0.86301071329661 26.982 > 71 72 Al 0.77882299808712 0.25443663282938 0.86301071329661 26.982 > 71 73 Au 0.34377946101142 0.38443792201251 0.44391169634007 196.967 > 73 74 Au 0.84377946101142 0.38443792201251 0.44391169634007 196.967 > 73 75 Au 0.15229046866550 0.66623959105260 0.04844299228385 196.967 > 75 76 Au 0.65229046866550 0.66623959105260 0.04844299228385 196.967 > 75 77 Au 0.34770953133450 0.16623959105260 0.45155700771615 196.967 > 77 78 Au 0.84770953133450 0.16623959105260 0.45155700771615 196.967 > 77 79 Au 0.01552633124326 0.03151604375545 0.71056862716720 196.967 > 79 80 Au 0.51552633124326 0.03151604375545 0.71056862716720 196.967 > 79 81 Au 0.15622053898858 0.88443792201251 0.05608830365993 196.967 > 81 82 Au 0.65622053898858 0.88443792201251 0.05608830365993 196.967 > 81 83 Au 0.48447366875674 0.53151604375545 0.78943137283280 196.967 > 83 84 Au 0.98447366875674 0.53151604375545 0.78943137283280 196.967 > 83 85 Au 0.26552633124326 0.46848395624455 0.28943137283280 196.967 > 85 86 Au 0.76552633124326 0.46848395624455 0.28943137283280 196.967 > 85 87 Au 0.09377946101142 0.11556207798749 0.55608830365993 196.967 > 87 88 Au 0.59377946101142 0.11556207798749 0.55608830365993 196.967 > 87 89 Au 0.40622053898858 0.61556207798749 0.94391169634007 196.967 > 89 90 Au 0.90622053898858 0.61556207798749 0.94391169634007 196.967 > 89 91 Au 0.40229046866550 0.83376040894740 0.95155700771615 196.967 > 91 92 Au 0.90229046866550 0.83376040894740 0.95155700771615 196.967 > 91 93 Au 0.09770953133450 0.33376040894740 0.54844299228385 196.967 > 93 94 Au 0.59770953133450 0.33376040894740 0.54844299228385 196.967 > 93 95 Au 0.23447366875674 0.96848395624455 0.21056862716720 196.967 > 95 96 Au 0.73447366875674 0.96848395624455 0.21056862716720 196.967 > 95 97 O 0.40322350205113 0.74362249277971 0.27846968644639 15.999 > 97 98 O 0.90322350205113 0.74362249277971 0.27846968644639 15.999 > 97 99 O 0.44678855009548 0.74532917986072 0.49447530929199 15.999 > 99 100 O 0.94678855009548 0.74532917986072 0.49447530929199 15.999 > 99 101 O 0.23481222369234 0.13798413220332 0.83513381016877 15.999 > 101 102 O 0.73481222369234 0.13798413220332 0.83513381016877 15.999 > 101 103 O 0.09677649794887 0.24362249277971 0.22153031355361 15.999 > 103 104 O 0.59677649794887 0.24362249277971 0.22153031355361 15.999 > 103 105 O 0.01518777630766 0.86201586779668 0.33513381016878 15.999 > 105 106 O 0.51518777630766 0.86201586779668 0.33513381016878 15.999 > 105 107 O 0.15322350205113 0.75637750722029 0.72153031355361 15.999 > 107 108 O 0.65322350205113 0.75637750722029 0.72153031355361 15.999 > 107 109 O 0.02115992200816 0.63471346854973 0.33416134296812 15.999 > 109 110 O 0.52115992200816 0.63471346854973 0.33416134296812 15.999 > 109 111 O 0.05321144990452 0.24532917986072 0.00552469070801 15.999 > 111 112 O 0.55321144990452 0.24532917986072 0.00552469070801 15.999 > 111 113 O 0.26518777630766 0.63798413220332 0.66486618983123 15.999 > 113 114 O 0.76518777630766 0.63798413220332 0.66486618983123 15.999 > 113 115 O 0.47884007799184 0.13471346854973 0.16583865703188 15.999 > 115 116 O 0.97884007799184 0.13471346854973 0.16583865703188 15.999 > 115 117 O 0.19678855009548 0.75467082013928 0.50552469070801 15.999 > 117 118 O 0.69678855009548 0.75467082013928 0.50552469070801 15.999 > 117 119 O 0.30321144990452 0.25467082013928 0.99447530929199 15.999 > 119 120 O 0.80321144990452 0.25467082013928 0.99447530929199 15.999 > 119 121 O 0.34677649794887 0.25637750722029 0.77846968644639 15.999 > 121 122 O 0.84677649794887 0.25637750722029 0.77846968644639 15.999 > 121 123 O 0.27115992200816 0.86528653145027 0.66583865703188 15.999 > 123 124 O 0.77115992200816 0.86528653145027 0.66583865703188 15.999 > 123 125 O 0.22884007799184 0.36528653145027 0.83416134296812 15.999 > 125 126 O 0.72884007799184 0.36528653145027 0.83416134296812 15.999 > 125 127 O 0.48481222369234 0.36201586779668 0.16486618983123 15.999 > 127 128 O 0.98481222369234 0.36201586779668 0.16486618983123 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1933791 0.0000000 0.0000000 0.0000000 5.3085313 0.0000000 0.0000000 0.0000000 4.4261096 -------------------------- Born effective charges -------------------------- 1 Rb 0.9408332 -0.0735356 -0.0589951 0.0721106 1.5292526 0.4275451 0.0086777 0.2001220 1.0249801 2 Rb 1.3728804 0.0626773 0.2597766 0.1635134 1.1579436 -0.0858037 0.2700682 0.0220496 1.1771970 3 Rb 0.9176716 0.0166366 0.0978988 -0.0572849 1.3551989 0.0954420 -0.0562658 0.2927519 1.2739167 4 Rb 0.9408332 0.0735356 -0.0589951 -0.0721106 1.5292526 -0.4275451 0.0086777 -0.2001220 1.0249801 5 Rb 1.3728804 -0.0626773 -0.2597766 -0.1635134 1.1579436 -0.0858037 -0.2700682 0.0220496 1.1771970 6 Rb 1.0262951 0.0430575 0.1372810 0.1262116 1.2302049 0.0211687 -0.0115751 -0.0823674 1.0545726 7 Rb 1.3708994 0.1899121 0.0450244 0.0952067 0.9898467 0.1408936 -0.0388790 0.1423605 1.1627527 8 Rb 1.3694741 0.0422149 -0.0781454 0.0595105 1.0777279 0.0154735 0.0202393 0.1135988 1.1880009 9 Rb 1.3694741 -0.0422149 0.0781454 -0.0595105 1.0777279 0.0154735 -0.0202393 0.1135988 1.1880009 10 Rb 1.3708994 -0.1899121 -0.0450244 -0.0952067 0.9898467 0.1408936 0.0388790 0.1423605 1.1627527 11 Rb 1.0262951 0.0430575 -0.1372810 0.1262116 1.2302049 -0.0211687 0.0115751 0.0823674 1.0545726 12 Rb 1.2306417 -0.0600822 -0.2811011 -0.1463323 0.8089196 -0.0005968 0.1400171 -0.0123208 1.3898340 13 Rb 1.3694741 0.0422149 0.0781454 0.0595105 1.0777279 -0.0154735 -0.0202393 -0.1135988 1.1880009 14 Rb 1.2264645 -0.0699325 -0.0248569 0.0823209 1.3901767 0.1248009 0.1788381 -0.0169028 1.0452805 15 Rb 1.3694741 -0.0422149 -0.0781454 -0.0595105 1.0777279 -0.0154735 0.0202393 -0.1135988 1.1880009 16 Rb 1.2306417 0.0600822 -0.2811011 0.1463323 0.8089196 0.0005968 0.1400171 0.0123208 1.3898340 17 Rb 1.3728804 -0.0626773 0.2597766 -0.1635134 1.1579436 0.0858037 0.2700682 -0.0220496 1.1771970 18 Rb 0.9176716 0.0166366 -0.0978988 -0.0572849 1.3551989 -0.0954420 0.0562658 -0.2927519 1.2739167 19 Rb 1.2306417 0.0600822 0.2811011 0.1463323 0.8089196 -0.0005968 -0.1400171 -0.0123208 1.3898340 20 Rb 0.9176716 -0.0166366 -0.0978988 0.0572849 1.3551989 0.0954420 0.0562658 0.2927519 1.2739167 21 Rb 1.0262951 -0.0430575 0.1372810 -0.1262116 1.2302049 -0.0211687 -0.0115751 0.0823674 1.0545726 22 Rb 1.2264645 0.0699325 0.0248569 -0.0823209 1.3901767 0.1248009 -0.1788381 -0.0169028 1.0452805 23 Rb 1.2264645 -0.0699325 0.0248569 0.0823209 1.3901767 -0.1248009 -0.1788381 0.0169028 1.0452805 24 Rb 0.9408332 0.0735356 0.0589951 -0.0721106 1.5292526 0.4275451 -0.0086777 0.2001220 1.0249801 25 Rb 1.2306417 -0.0600822 0.2811011 -0.1463323 0.8089196 0.0005968 -0.1400171 0.0123208 1.3898340 26 Rb 1.2264645 0.0699325 -0.0248569 -0.0823209 1.3901767 -0.1248009 0.1788381 0.0169028 1.0452805 27 Rb 1.3708994 -0.1899121 0.0450244 -0.0952067 0.9898467 -0.1408936 -0.0388790 -0.1423605 1.1627527 28 Rb 0.9408332 -0.0735356 0.0589951 0.0721106 1.5292526 -0.4275451 -0.0086777 -0.2001220 1.0249801 29 Rb 1.0262951 -0.0430575 -0.1372810 -0.1262116 1.2302049 0.0211687 0.0115751 -0.0823674 1.0545726 30 Rb 1.3728804 0.0626773 -0.2597766 0.1635134 1.1579436 0.0858037 -0.2700682 -0.0220496 1.1771970 31 Rb 1.3708994 0.1899121 -0.0450244 0.0952067 0.9898467 -0.1408936 0.0388790 -0.1423605 1.1627527 32 Rb 0.9176716 -0.0166366 0.0978988 0.0572849 1.3551989 -0.0954420 -0.0562658 -0.2927519 1.2739167 33 Al 1.9820545 -0.0314260 -0.1404099 -0.1415029 2.2534572 -0.0893415 0.2585989 0.0187849 2.3863067 34 Al 1.9820545 -0.0314260 0.1404099 -0.1415029 2.2534572 0.0893415 -0.2585989 -0.0187849 2.3863067 35 Al 1.9820545 0.0314260 -0.1404099 0.1415029 2.2534572 0.0893415 0.2585989 -0.0187849 2.3863067 36 Al 1.9820545 0.0314260 0.1404099 0.1415029 2.2534572 -0.0893415 -0.2585989 0.0187849 2.3863067 37 Au -1.0759779 -0.1941801 -0.0128493 -0.0597970 -1.0039936 -0.0855276 -0.0627514 -0.2366780 -1.0618029 38 Au -1.1810519 -0.1418914 -0.0311202 0.0362086 -0.5830784 0.0692190 0.0304387 -0.1152292 -1.1370991 39 Au -1.1810519 0.1418914 -0.0311202 -0.0362086 -0.5830784 -0.0692190 0.0304387 0.1152292 -1.1370991 40 Au -0.9022574 0.0426122 -0.2993890 0.0124393 -1.1219443 0.1363921 -0.2812383 0.1196466 -0.8060199 41 Au -1.0759779 0.1941801 -0.0128493 0.0597970 -1.0039936 0.0855276 -0.0627514 0.2366780 -1.0618029 42 Au -0.9022574 -0.0426122 -0.2993890 -0.0124393 -1.1219443 -0.1363921 -0.2812383 -0.1196466 -0.8060199 43 Au -0.9022574 -0.0426122 0.2993890 -0.0124393 -1.1219443 0.1363921 0.2812383 0.1196466 -0.8060199 44 Au -1.0759779 0.1941801 0.0128493 0.0597970 -1.0039936 -0.0855276 0.0627514 -0.2366780 -1.0618029 45 Au -1.0759779 -0.1941801 0.0128493 -0.0597970 -1.0039936 0.0855276 0.0627514 0.2366780 -1.0618029 46 Au -1.1810519 0.1418914 0.0311202 -0.0362086 -0.5830784 0.0692190 -0.0304387 -0.1152292 -1.1370991 47 Au -1.1810519 -0.1418914 0.0311202 0.0362086 -0.5830784 -0.0692190 -0.0304387 0.1152292 -1.1370991 48 Au -0.9022574 0.0426122 0.2993890 0.0124393 -1.1219443 -0.1363921 0.2812383 -0.1196466 -0.8060199 49 O -2.3836246 -0.0009828 -0.1086681 -0.2616428 -1.8748473 0.0114918 -0.5140374 0.1489381 -2.3274328 50 O -1.8095651 -0.1240807 0.2661384 -0.2334768 -2.3688764 -0.1280573 0.1667856 0.0992136 -2.4560517 51 O -1.9997253 -0.1352434 -0.2066101 -0.2366310 -2.4300659 0.2396068 0.0081461 -0.0109204 -1.9600257 52 O -2.3836246 0.0009828 -0.1086681 0.2616428 -1.8748473 -0.0114918 -0.5140374 -0.1489381 -2.3274328 53 O -1.9997253 -0.1352434 0.2066101 -0.2366310 -2.4300659 -0.2396068 -0.0081461 0.0109204 -1.9600257 54 O -2.3836246 0.0009828 0.1086681 0.2616428 -1.8748473 0.0114918 0.5140374 0.1489381 -2.3274328 55 O -2.0850123 0.1718804 0.2883406 0.2010700 -2.4099225 -0.0147653 0.0144312 0.1681239 -1.9544092 56 O -1.8095651 0.1240807 0.2661384 0.2334768 -2.3688764 0.1280573 0.1667856 -0.0992136 -2.4560517 57 O -1.9997253 0.1352434 -0.2066101 0.2366310 -2.4300659 -0.2396068 0.0081461 0.0109204 -1.9600257 58 O -2.0850123 -0.1718804 0.2883406 -0.2010700 -2.4099225 0.0147653 0.0144312 -0.1681239 -1.9544092 59 O -1.8095651 0.1240807 -0.2661384 0.2334768 -2.3688764 -0.1280573 -0.1667856 0.0992136 -2.4560517 60 O -1.8095651 -0.1240807 -0.2661384 -0.2334768 -2.3688764 0.1280573 -0.1667856 -0.0992136 -2.4560517 61 O -2.3836246 -0.0009828 0.1086681 -0.2616428 -1.8748473 -0.0114918 0.5140374 -0.1489381 -2.3274328 62 O -2.0850123 -0.1718804 -0.2883406 -0.2010700 -2.4099225 -0.0147653 -0.0144312 0.1681239 -1.9544092 63 O -2.0850123 0.1718804 -0.2883406 0.2010700 -2.4099225 0.0147653 -0.0144312 -0.1681239 -1.9544092 64 O -1.9997253 0.1352434 0.2066101 0.2366310 -2.4300659 0.2396068 -0.0081461 -0.0109204 -1.9600257 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- 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 ... [ 5 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 319, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 0.516 ( 0.000 0.000 0.000) 0.000 0.642 ( 0.000 0.000 0.000) 0.000 0.662 ( 0.000 0.000 0.000) 0.000 0.680 ( 0.000 0.000 0.000) 0.000 0.733 ( 0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.767 ( 0.000 0.000 0.000) 0.000 0.767 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.844 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.011 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.112 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.968 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 5.817 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.974 ( 0.000 0.000 0.000) 0.000 6.033 ( 0.000 0.000 0.000) 0.000 6.106 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 8.845 ( 0.000 0.000 0.000) 0.000 8.942 ( 0.000 0.000 0.000) 0.000 9.012 ( 0.000 0.000 0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 9.039 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.255 ( 0.000 0.000 0.000) 0.000 9.305 ( 0.000 0.000 0.000) 0.000 11.512 ( 0.000 0.000 0.000) 0.000 11.592 ( 0.000 0.000 0.000) 0.000 11.593 ( 0.000 0.000 0.000) 0.000 11.605 ( 0.000 0.000 0.000) 0.000 11.718 ( 0.000 0.000 0.000) 0.000 11.746 ( 0.000 0.000 0.000) 0.000 11.811 ( 0.000 0.000 0.000) 0.000 11.879 ( 0.000 0.000 0.000) 0.000 11.943 ( 0.000 0.000 0.000) 0.000 11.965 ( 0.000 0.000 0.000) 0.000 12.033 ( 0.000 0.000 0.000) 0.000 12.153 ( 0.000 0.000 0.000) 0.000 17.968 ( 0.000 0.000 0.000) 0.000 17.973 ( 0.000 0.000 0.000) 0.000 18.058 ( 0.000 0.000 0.000) 0.000 18.084 ( 0.000 0.000 0.000) 0.000 18.702 ( 0.000 0.000 0.000) 0.000 18.834 ( 0.000 0.000 0.000) 0.000 18.837 ( 0.000 0.000 0.000) 0.000 18.989 ( 0.000 0.000 0.000) 0.000 19.186 ( 0.000 0.000 0.000) 0.000 19.207 ( 0.000 0.000 0.000) 0.000 19.289 ( 0.000 0.000 0.000) 0.000 19.344 ( 0.000 0.000 0.000) 0.000 19.515 ( 0.000 0.000 0.000) 0.000 19.635 ( 0.000 0.000 0.000) 0.000 19.652 ( 0.000 0.000 0.000) 0.000 19.740 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 12.679 0.000 0.000) 12.679 0.260 ( 13.252 0.000 0.000) 13.252 0.468 ( 19.979 0.000 0.000) 19.979 0.534 ( 2.528 0.000 0.000) 2.528 0.653 ( 1.117 0.000 0.000) 1.117 0.673 ( 0.955 0.000 0.000) 0.955 0.691 ( 0.949 0.000 0.000) 0.949 0.738 ( 0.302 0.000 0.000) 0.302 0.754 ( -0.470 0.000 0.000) 0.470 0.761 ( 0.377 0.000 0.000) 0.377 0.771 ( -0.616 0.000 0.000) 0.616 0.799 ( -1.359 0.000 0.000) 1.359 0.808 ( 0.337 0.000 0.000) 0.337 0.846 ( 0.571 0.000 0.000) 0.571 0.863 ( -1.686 0.000 0.000) 1.686 0.869 ( 1.492 0.000 0.000) 1.492 0.919 ( 0.814 0.000 0.000) 0.814 0.926 ( -0.279 0.000 0.000) 0.279 0.974 ( -0.907 0.000 0.000) 0.907 0.980 ( -1.484 0.000 0.000) 1.484 0.998 ( 0.397 0.000 0.000) 0.397 1.010 ( -1.002 0.000 0.000) 1.002 1.029 ( 0.644 0.000 0.000) 0.644 1.059 ( -0.411 0.000 0.000) 0.411 1.068 ( -3.325 0.000 0.000) 3.325 1.072 ( -1.692 0.000 0.000) 1.692 1.099 ( -1.236 0.000 0.000) 1.236 1.128 ( -0.442 0.000 0.000) 0.442 1.136 ( -3.216 0.000 0.000) 3.216 1.147 ( 1.253 0.000 0.000) 1.253 1.183 ( -0.674 0.000 0.000) 0.674 1.193 ( -1.633 0.000 0.000) 1.633 1.211 ( 2.112 0.000 0.000) 2.112 1.232 ( 1.570 0.000 0.000) 1.570 1.256 ( -0.485 0.000 0.000) 0.485 1.298 ( -0.962 0.000 0.000) 0.962 1.318 ( 1.288 0.000 0.000) 1.288 1.337 ( 1.836 0.000 0.000) 1.836 1.337 ( 1.372 0.000 0.000) 1.372 1.412 ( -0.072 0.000 0.000) 0.072 1.432 ( 2.277 0.000 0.000) 2.277 1.442 ( -3.408 0.000 0.000) 3.408 1.462 ( 3.458 0.000 0.000) 3.458 1.484 ( 0.998 0.000 0.000) 0.998 1.485 ( -1.181 0.000 0.000) 1.181 1.488 ( -0.502 0.000 0.000) 0.502 1.533 ( -0.689 0.000 0.000) 0.689 1.541 ( -1.356 0.000 0.000) 1.356 1.580 ( 0.415 0.000 0.000) 0.415 1.595 ( 1.128 0.000 0.000) 1.128 1.621 ( -0.714 0.000 0.000) 0.714 1.658 ( -1.869 0.000 0.000) 1.869 1.665 ( -0.132 0.000 0.000) 0.132 1.667 ( -1.065 0.000 0.000) 1.065 1.689 ( -1.125 0.000 0.000) 1.125 1.704 ( 0.649 0.000 0.000) 0.649 1.727 ( 1.342 0.000 0.000) 1.342 1.751 ( 0.689 0.000 0.000) 0.689 1.751 ( -0.079 0.000 0.000) 0.079 1.759 ( 1.410 0.000 0.000) 1.410 1.784 ( 2.270 0.000 0.000) 2.270 1.829 ( 2.132 0.000 0.000) 2.132 1.842 ( 0.320 0.000 0.000) 0.320 1.936 ( -1.036 0.000 0.000) 1.036 1.953 ( -0.066 0.000 0.000) 0.066 1.972 ( 1.640 0.000 0.000) 1.640 1.977 ( -1.444 0.000 0.000) 1.444 1.999 ( -0.454 0.000 0.000) 0.454 2.020 ( -1.279 0.000 0.000) 1.279 2.027 ( -1.874 0.000 0.000) 1.874 2.077 ( -2.057 0.000 0.000) 2.057 2.092 ( -0.453 0.000 0.000) 0.453 2.108 ( 0.191 0.000 0.000) 0.191 2.118 ( -0.677 0.000 0.000) 0.677 2.158 ( 0.789 0.000 0.000) 0.789 2.178 ( -0.716 0.000 0.000) 0.716 2.194 ( -0.406 0.000 0.000) 0.406 2.206 ( 1.077 0.000 0.000) 1.077 2.253 ( -1.295 0.000 0.000) 1.295 2.292 ( 0.631 0.000 0.000) 0.631 2.312 ( -2.610 0.000 0.000) 2.610 2.339 ( 0.156 0.000 0.000) 0.156 2.401 ( 0.473 0.000 0.000) 0.473 2.407 ( 1.012 0.000 0.000) 1.012 2.416 ( -0.502 0.000 0.000) 0.502 2.480 ( -2.310 0.000 0.000) 2.310 2.511 ( -0.095 0.000 0.000) 0.095 2.520 ( -1.987 0.000 0.000) 1.987 2.531 ( 1.011 0.000 0.000) 1.011 2.540 ( -0.690 0.000 0.000) 0.690 2.566 ( -1.391 0.000 0.000) 1.391 2.587 ( -0.029 0.000 0.000) 0.029 2.624 ( -2.116 0.000 0.000) 2.116 2.648 ( -0.024 0.000 0.000) 0.024 2.650 ( 0.103 0.000 0.000) 0.103 2.663 ( -1.304 0.000 0.000) 1.304 2.668 ( 0.264 0.000 0.000) 0.264 2.680 ( 1.513 0.000 0.000) 1.513 2.698 ( 0.085 0.000 0.000) 0.085 2.714 ( -1.948 0.000 0.000) 1.948 2.761 ( -0.442 0.000 0.000) 0.442 2.787 ( -0.902 0.000 0.000) 0.902 2.789 ( -0.492 0.000 0.000) 0.492 2.793 ( 2.597 0.000 0.000) 2.597 2.798 ( -0.835 0.000 0.000) 0.835 2.812 ( 0.621 0.000 0.000) 0.621 2.815 ( 0.482 0.000 0.000) 0.482 2.827 ( 0.357 0.000 0.000) 0.357 2.871 ( 0.215 0.000 0.000) 0.215 2.896 ( 1.287 0.000 0.000) 1.287 2.896 ( -2.047 0.000 0.000) 2.047 2.966 ( -0.390 0.000 0.000) 0.390 2.985 ( 2.284 0.000 0.000) 2.284 2.997 ( 3.050 0.000 0.000) 3.050 2.999 ( 0.413 0.000 0.000) 0.413 3.016 ( 2.273 0.000 0.000) 2.273 3.019 ( 1.102 0.000 0.000) 1.102 3.069 ( -0.652 0.000 0.000) 0.652 3.097 ( 0.886 0.000 0.000) 0.886 3.116 ( 0.083 0.000 0.000) 0.083 3.198 ( 0.557 0.000 0.000) 0.557 3.206 ( 0.506 0.000 0.000) 0.506 3.234 ( 0.959 0.000 0.000) 0.959 3.237 ( -0.040 0.000 0.000) 0.040 3.302 ( -1.449 0.000 0.000) 1.449 3.374 ( 0.782 0.000 0.000) 0.782 3.426 ( -4.186 0.000 0.000) 4.186 3.494 ( -2.416 0.000 0.000) 2.416 3.632 ( 1.529 0.000 0.000) 1.529 3.679 ( 3.920 0.000 0.000) 3.920 3.895 ( -4.656 0.000 0.000) 4.656 3.928 ( -3.584 0.000 0.000) 3.584 4.640 ( 1.428 0.000 0.000) 1.428 4.713 ( -0.927 0.000 0.000) 0.927 4.769 ( 0.331 0.000 0.000) 0.331 4.803 ( -0.308 0.000 0.000) 0.308 4.991 ( 1.880 0.000 0.000) 1.880 5.024 ( 0.068 0.000 0.000) 0.068 5.055 ( 2.467 0.000 0.000) 2.467 5.307 ( -4.254 0.000 0.000) 4.254 5.591 ( 0.204 0.000 0.000) 0.204 5.612 ( -0.173 0.000 0.000) 0.173 5.743 ( 0.366 0.000 0.000) 0.366 5.787 ( -0.520 0.000 0.000) 0.520 5.827 ( 0.754 0.000 0.000) 0.754 5.841 ( -0.212 0.000 0.000) 0.212 5.869 ( 0.101 0.000 0.000) 0.101 5.917 ( 0.085 0.000 0.000) 0.085 5.950 ( -1.455 0.000 0.000) 1.455 5.997 ( -1.373 0.000 0.000) 1.373 6.160 ( 4.317 0.000 0.000) 4.317 6.239 ( 2.815 0.000 0.000) 2.815 6.272 ( -0.659 0.000 0.000) 0.659 6.344 ( 0.683 0.000 0.000) 0.683 6.698 ( 0.358 0.000 0.000) 0.358 6.832 ( -1.455 0.000 0.000) 1.455 8.879 ( 3.446 0.000 0.000) 3.446 8.948 ( 0.761 0.000 0.000) 0.761 9.009 ( -0.226 0.000 0.000) 0.226 9.035 ( -0.509 0.000 0.000) 0.509 9.043 ( 1.568 0.000 0.000) 1.568 9.069 ( -0.157 0.000 0.000) 0.157 9.220 ( -3.390 0.000 0.000) 3.390 9.263 ( -4.216 0.000 0.000) 4.216 11.611 ( 1.910 0.000 0.000) 1.910 11.612 ( 1.803 0.000 0.000) 1.803 11.634 ( 2.834 0.000 0.000) 2.834 11.641 ( 3.104 0.000 0.000) 3.104 11.727 ( 0.385 0.000 0.000) 0.385 11.734 ( -1.103 0.000 0.000) 1.103 11.807 ( -0.189 0.000 0.000) 0.189 11.875 ( -0.540 0.000 0.000) 0.540 11.959 ( -1.325 0.000 0.000) 1.325 12.005 ( 0.389 0.000 0.000) 0.389 12.008 ( -2.448 0.000 0.000) 2.448 12.134 ( -1.903 0.000 0.000) 1.903 17.970 ( 0.163 0.000 0.000) 0.163 17.973 ( 0.010 0.000 0.000) 0.010 18.062 ( 0.319 0.000 0.000) 0.319 18.083 ( -0.133 0.000 0.000) 0.133 18.716 ( 1.417 0.000 0.000) 1.417 18.824 ( -1.305 0.000 0.000) 1.305 18.982 ( -0.518 0.000 0.000) 0.518 19.051 ( -2.702 0.000 0.000) 2.702 19.216 ( 1.456 0.000 0.000) 1.456 19.216 ( 1.553 0.000 0.000) 1.553 19.294 ( 0.356 0.000 0.000) 0.356 19.384 ( -3.309 0.000 0.000) 3.309 19.536 ( 1.520 0.000 0.000) 1.520 19.622 ( -1.163 0.000 0.000) 1.163 19.742 ( 0.216 0.000 0.000) 0.216 19.748 ( 0.033 0.000 0.000) 0.033 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 9.104 0.000 0.000) 9.104 0.491 ( 10.411 0.000 0.000) 10.411 0.557 ( 0.276 0.000 0.000) 0.276 0.632 ( -3.065 0.000 0.000) 3.065 0.689 ( 0.372 0.000 0.000) 0.372 0.690 ( 0.457 0.000 0.000) 0.457 0.704 ( 0.049 0.000 0.000) 0.049 0.718 ( -2.250 0.000 0.000) 2.250 0.737 ( 0.424 0.000 0.000) 0.424 0.763 ( -0.465 0.000 0.000) 0.465 0.776 ( 1.478 0.000 0.000) 1.478 0.793 ( -1.106 0.000 0.000) 1.106 0.829 ( 1.754 0.000 0.000) 1.754 0.873 ( -0.351 0.000 0.000) 0.351 0.875 ( 2.556 0.000 0.000) 2.556 0.888 ( -0.898 0.000 0.000) 0.898 0.910 ( 0.637 0.000 0.000) 0.637 0.938 ( -0.138 0.000 0.000) 0.138 0.940 ( -2.579 0.000 0.000) 2.579 0.968 ( -0.419 0.000 0.000) 0.419 0.985 ( -0.256 0.000 0.000) 0.256 1.008 ( 2.657 0.000 0.000) 2.657 1.009 ( -2.762 0.000 0.000) 2.762 1.024 ( 4.011 0.000 0.000) 4.011 1.060 ( -3.692 0.000 0.000) 3.692 1.072 ( 0.546 0.000 0.000) 0.546 1.078 ( 2.190 0.000 0.000) 2.190 1.114 ( 1.617 0.000 0.000) 1.617 1.119 ( -0.667 0.000 0.000) 0.667 1.150 ( -2.115 0.000 0.000) 2.115 1.159 ( 0.342 0.000 0.000) 0.342 1.180 ( -0.890 0.000 0.000) 0.890 1.240 ( 1.986 0.000 0.000) 1.986 1.266 ( 1.703 0.000 0.000) 1.703 1.284 ( 1.878 0.000 0.000) 1.878 1.302 ( 1.132 0.000 0.000) 1.132 1.318 ( -4.476 0.000 0.000) 4.476 1.325 ( -1.335 0.000 0.000) 1.335 1.367 ( -0.353 0.000 0.000) 0.353 1.373 ( -1.225 0.000 0.000) 1.225 1.395 ( 0.208 0.000 0.000) 0.208 1.430 ( -2.863 0.000 0.000) 2.863 1.479 ( 0.688 0.000 0.000) 0.688 1.485 ( -0.420 0.000 0.000) 0.420 1.498 ( 1.283 0.000 0.000) 1.283 1.513 ( -0.023 0.000 0.000) 0.023 1.542 ( 2.233 0.000 0.000) 2.233 1.568 ( 4.735 0.000 0.000) 4.735 1.595 ( -0.993 0.000 0.000) 0.993 1.602 ( 0.756 0.000 0.000) 0.756 1.603 ( 0.011 0.000 0.000) 0.011 1.639 ( -0.396 0.000 0.000) 0.396 1.644 ( -1.632 0.000 0.000) 1.632 1.655 ( -0.835 0.000 0.000) 0.835 1.657 ( -1.421 0.000 0.000) 1.421 1.688 ( -2.446 0.000 0.000) 2.446 1.736 ( 0.241 0.000 0.000) 0.241 1.746 ( -0.691 0.000 0.000) 0.691 1.786 ( 1.321 0.000 0.000) 1.321 1.791 ( 2.033 0.000 0.000) 2.033 1.821 ( 2.478 0.000 0.000) 2.478 1.864 ( 1.767 0.000 0.000) 1.767 1.870 ( 0.263 0.000 0.000) 0.263 1.906 ( -2.319 0.000 0.000) 2.319 1.949 ( 0.120 0.000 0.000) 0.120 1.954 ( 0.265 0.000 0.000) 0.265 1.970 ( -1.135 0.000 0.000) 1.135 1.988 ( -1.466 0.000 0.000) 1.466 2.011 ( 0.975 0.000 0.000) 0.975 2.018 ( 0.147 0.000 0.000) 0.147 2.063 ( 1.435 0.000 0.000) 1.435 2.081 ( -0.538 0.000 0.000) 0.538 2.098 ( -1.253 0.000 0.000) 1.253 2.116 ( -0.967 0.000 0.000) 0.967 2.132 ( -1.051 0.000 0.000) 1.051 2.159 ( -1.537 0.000 0.000) 1.537 2.186 ( -0.435 0.000 0.000) 0.435 2.193 ( -1.987 0.000 0.000) 1.987 2.263 ( 1.731 0.000 0.000) 1.731 2.283 ( -0.147 0.000 0.000) 0.147 2.329 ( 3.251 0.000 0.000) 3.251 2.335 ( 0.211 0.000 0.000) 0.211 2.369 ( -1.977 0.000 0.000) 1.977 2.419 ( -3.546 0.000 0.000) 3.546 2.440 ( 0.799 0.000 0.000) 0.799 2.445 ( 2.075 0.000 0.000) 2.075 2.479 ( -2.374 0.000 0.000) 2.374 2.481 ( -1.431 0.000 0.000) 1.431 2.529 ( 0.127 0.000 0.000) 0.127 2.544 ( -0.512 0.000 0.000) 0.512 2.571 ( 1.151 0.000 0.000) 1.151 2.582 ( -0.418 0.000 0.000) 0.418 2.591 ( -0.184 0.000 0.000) 0.184 2.621 ( -2.190 0.000 0.000) 2.190 2.649 ( 0.320 0.000 0.000) 0.320 2.659 ( -0.705 0.000 0.000) 0.705 2.671 ( 1.066 0.000 0.000) 1.066 2.688 ( -0.760 0.000 0.000) 0.760 2.713 ( 1.250 0.000 0.000) 1.250 2.715 ( 1.087 0.000 0.000) 1.087 2.760 ( 0.455 0.000 0.000) 0.455 2.764 ( -0.856 0.000 0.000) 0.856 2.775 ( -1.312 0.000 0.000) 1.312 2.779 ( -0.816 0.000 0.000) 0.816 2.816 ( 0.270 0.000 0.000) 0.270 2.822 ( 0.016 0.000 0.000) 0.016 2.830 ( 1.070 0.000 0.000) 1.070 2.835 ( 0.302 0.000 0.000) 0.302 2.869 ( -0.670 0.000 0.000) 0.670 2.869 ( -0.349 0.000 0.000) 0.349 2.924 ( 1.573 0.000 0.000) 1.573 2.952 ( -1.169 0.000 0.000) 1.169 3.009 ( 0.554 0.000 0.000) 0.554 3.013 ( 0.486 0.000 0.000) 0.486 3.033 ( 1.180 0.000 0.000) 1.180 3.051 ( 0.051 0.000 0.000) 0.051 3.061 ( 1.589 0.000 0.000) 1.589 3.071 ( 1.752 0.000 0.000) 1.752 3.113 ( -0.196 0.000 0.000) 0.196 3.114 ( 0.459 0.000 0.000) 0.459 3.212 ( 0.672 0.000 0.000) 0.672 3.215 ( 0.402 0.000 0.000) 0.402 3.237 ( 0.234 0.000 0.000) 0.234 3.255 ( -0.351 0.000 0.000) 0.351 3.276 ( 0.749 0.000 0.000) 0.749 3.336 ( -4.455 0.000 0.000) 4.455 3.397 ( 1.760 0.000 0.000) 1.760 3.442 ( -2.762 0.000 0.000) 2.762 3.690 ( 4.396 0.000 0.000) 4.396 3.761 ( 4.475 0.000 0.000) 4.475 3.790 ( -5.777 0.000 0.000) 5.777 3.847 ( -4.478 0.000 0.000) 4.478 4.669 ( 1.460 0.000 0.000) 1.460 4.694 ( -1.107 0.000 0.000) 1.107 4.778 ( 0.719 0.000 0.000) 0.719 4.793 ( -0.738 0.000 0.000) 0.738 5.019 ( 0.850 0.000 0.000) 0.850 5.025 ( 0.041 0.000 0.000) 0.041 5.120 ( 4.172 0.000 0.000) 4.172 5.211 ( -5.238 0.000 0.000) 5.238 5.597 ( 0.363 0.000 0.000) 0.363 5.605 ( -0.462 0.000 0.000) 0.462 5.755 ( 0.826 0.000 0.000) 0.826 5.773 ( -0.932 0.000 0.000) 0.932 5.837 ( 0.227 0.000 0.000) 0.227 5.838 ( -0.061 0.000 0.000) 0.061 5.875 ( 0.702 0.000 0.000) 0.702 5.898 ( -1.535 0.000 0.000) 1.535 5.948 ( 0.861 0.000 0.000) 0.861 5.970 ( -1.310 0.000 0.000) 1.310 6.229 ( 2.352 0.000 0.000) 2.352 6.256 ( -0.950 0.000 0.000) 0.950 6.303 ( 3.325 0.000 0.000) 3.325 6.345 ( -0.880 0.000 0.000) 0.880 6.726 ( 2.704 0.000 0.000) 2.704 6.787 ( -3.112 0.000 0.000) 3.112 8.963 ( 4.485 0.000 0.000) 4.485 8.974 ( 1.771 0.000 0.000) 1.771 9.001 ( -0.785 0.000 0.000) 0.785 9.016 ( -1.473 0.000 0.000) 1.473 9.069 ( 1.554 0.000 0.000) 1.554 9.091 ( 2.747 0.000 0.000) 2.747 9.140 ( -4.763 0.000 0.000) 4.763 9.164 ( -5.148 0.000 0.000) 5.148 11.651 ( 1.818 0.000 0.000) 1.818 11.652 ( 1.900 0.000 0.000) 1.900 11.693 ( 2.448 0.000 0.000) 2.448 11.699 ( 2.116 0.000 0.000) 2.116 11.712 ( -0.861 0.000 0.000) 0.861 11.719 ( -1.302 0.000 0.000) 1.302 11.823 ( 1.798 0.000 0.000) 1.798 11.855 ( -1.478 0.000 0.000) 1.478 11.924 ( -1.042 0.000 0.000) 1.042 11.950 ( -3.094 0.000 0.000) 3.094 12.034 ( 2.329 0.000 0.000) 2.329 12.086 ( -2.878 0.000 0.000) 2.878 17.973 ( 0.093 0.000 0.000) 0.093 17.974 ( 0.004 0.000 0.000) 0.004 18.070 ( 0.453 0.000 0.000) 0.453 18.078 ( -0.332 0.000 0.000) 0.332 18.751 ( 2.089 0.000 0.000) 2.089 18.791 ( -2.019 0.000 0.000) 2.019 18.980 ( 0.464 0.000 0.000) 0.464 19.003 ( -2.002 0.000 0.000) 2.002 19.237 ( 1.236 0.000 0.000) 1.236 19.246 ( 0.681 0.000 0.000) 0.681 19.300 ( 0.425 0.000 0.000) 0.425 19.324 ( -2.428 0.000 0.000) 2.428 19.565 ( 1.547 0.000 0.000) 1.547 19.595 ( -1.586 0.000 0.000) 1.586 19.746 ( 0.155 0.000 0.000) 0.155 19.748 ( -0.060 0.000 0.000) 0.060 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 0.000 11.764 0.000) 11.764 0.267 ( 0.000 13.447 0.000) 13.447 0.449 ( 0.000 13.876 0.000) 13.876 0.590 ( 0.000 6.600 0.000) 6.600 0.625 ( 0.000 -0.361 0.000) 0.361 0.667 ( 0.000 -1.554 0.000) 1.554 0.669 ( 0.000 0.522 0.000) 0.522 0.727 ( 0.000 -0.723 0.000) 0.723 0.732 ( 0.000 -1.404 0.000) 1.404 0.756 ( 0.000 -1.375 0.000) 1.375 0.777 ( 0.000 0.785 0.000) 0.785 0.789 ( 0.000 0.746 0.000) 0.746 0.834 ( 0.000 -3.343 0.000) 3.343 0.845 ( 0.000 0.908 0.000) 0.908 0.868 ( 0.000 -0.420 0.000) 0.420 0.872 ( 0.000 1.613 0.000) 1.613 0.891 ( 0.000 1.370 0.000) 1.370 0.936 ( 0.000 1.544 0.000) 1.544 0.959 ( 0.000 -1.549 0.000) 1.549 0.974 ( 0.000 -1.073 0.000) 1.073 0.995 ( 0.000 -2.016 0.000) 2.016 1.022 ( 0.000 1.747 0.000) 1.747 1.023 ( 0.000 -0.008 0.000) 0.008 1.055 ( 0.000 -1.075 0.000) 1.075 1.063 ( 0.000 -2.165 0.000) 2.165 1.092 ( 0.000 -1.870 0.000) 1.870 1.098 ( 0.000 0.239 0.000) 0.239 1.109 ( 0.000 -1.018 0.000) 1.018 1.182 ( 0.000 1.166 0.000) 1.166 1.183 ( 0.000 -0.175 0.000) 0.175 1.191 ( 0.000 0.415 0.000) 0.415 1.227 ( 0.000 2.670 0.000) 2.670 1.244 ( 0.000 3.278 0.000) 3.278 1.263 ( 0.000 -1.742 0.000) 1.742 1.273 ( 0.000 -2.425 0.000) 2.425 1.284 ( 0.000 2.117 0.000) 2.117 1.315 ( 0.000 -0.160 0.000) 0.160 1.319 ( 0.000 -0.277 0.000) 0.277 1.337 ( 0.000 1.205 0.000) 1.205 1.377 ( 0.000 -2.381 0.000) 2.381 1.398 ( 0.000 -1.403 0.000) 1.403 1.435 ( 0.000 1.132 0.000) 1.132 1.450 ( 0.000 -0.777 0.000) 0.777 1.451 ( 0.000 -2.582 0.000) 2.582 1.479 ( 0.000 -0.186 0.000) 0.186 1.500 ( 0.000 -0.141 0.000) 0.141 1.522 ( 0.000 -2.320 0.000) 2.320 1.532 ( 0.000 -1.458 0.000) 1.458 1.593 ( 0.000 1.419 0.000) 1.419 1.615 ( 0.000 -1.819 0.000) 1.819 1.617 ( 0.000 1.873 0.000) 1.873 1.639 ( 0.000 2.040 0.000) 2.040 1.643 ( 0.000 -2.123 0.000) 2.123 1.663 ( 0.000 -2.088 0.000) 2.088 1.687 ( 0.000 -1.357 0.000) 1.357 1.716 ( 0.000 1.151 0.000) 1.151 1.741 ( 0.000 0.966 0.000) 0.966 1.742 ( 0.000 -0.135 0.000) 0.135 1.759 ( 0.000 1.983 0.000) 1.983 1.761 ( 0.000 1.192 0.000) 1.192 1.802 ( 0.000 2.822 0.000) 2.822 1.805 ( 0.000 0.552 0.000) 0.552 1.836 ( 0.000 -1.010 0.000) 1.010 1.886 ( 0.000 -2.566 0.000) 2.566 1.974 ( 0.000 0.659 0.000) 0.659 1.978 ( 0.000 0.899 0.000) 0.899 2.003 ( 0.000 3.085 0.000) 3.085 2.032 ( 0.000 0.973 0.000) 0.973 2.045 ( 0.000 -0.608 0.000) 0.608 2.058 ( 0.000 1.032 0.000) 1.032 2.063 ( 0.000 0.900 0.000) 0.900 2.082 ( 0.000 -2.498 0.000) 2.498 2.131 ( 0.000 0.947 0.000) 0.947 2.134 ( 0.000 0.421 0.000) 0.421 2.159 ( 0.000 1.446 0.000) 1.446 2.159 ( 0.000 0.160 0.000) 0.160 2.187 ( 0.000 -0.791 0.000) 0.791 2.207 ( 0.000 -0.566 0.000) 0.566 2.240 ( 0.000 -1.972 0.000) 1.972 2.282 ( 0.000 -1.779 0.000) 1.779 2.311 ( 0.000 0.138 0.000) 0.138 2.345 ( 0.000 0.236 0.000) 0.236 2.366 ( 0.000 -1.060 0.000) 1.060 2.409 ( 0.000 0.168 0.000) 0.168 2.431 ( 0.000 -0.551 0.000) 0.551 2.455 ( 0.000 -3.701 0.000) 3.701 2.474 ( 0.000 -1.609 0.000) 1.609 2.504 ( 0.000 -2.571 0.000) 2.571 2.534 ( 0.000 1.076 0.000) 1.076 2.587 ( 0.000 -0.185 0.000) 0.185 2.589 ( 0.000 0.152 0.000) 0.152 2.627 ( 0.000 1.323 0.000) 1.323 2.629 ( 0.000 -1.324 0.000) 1.324 2.633 ( 0.000 0.841 0.000) 0.841 2.650 ( 0.000 0.196 0.000) 0.196 2.659 ( 0.000 -0.426 0.000) 0.426 2.687 ( 0.000 -0.140 0.000) 0.140 2.694 ( 0.000 0.442 0.000) 0.442 2.716 ( 0.000 2.063 0.000) 2.063 2.742 ( 0.000 -1.035 0.000) 1.035 2.748 ( 0.000 -0.603 0.000) 0.603 2.758 ( 0.000 -0.670 0.000) 0.670 2.774 ( 0.000 1.143 0.000) 1.143 2.797 ( 0.000 0.429 0.000) 0.429 2.814 ( 0.000 0.702 0.000) 0.702 2.819 ( 0.000 0.373 0.000) 0.373 2.836 ( 0.000 2.540 0.000) 2.540 2.842 ( 0.000 1.162 0.000) 1.162 2.864 ( 0.000 -0.261 0.000) 0.261 2.874 ( 0.000 0.291 0.000) 0.291 2.946 ( 0.000 0.717 0.000) 0.717 2.947 ( 0.000 -0.441 0.000) 0.441 2.950 ( 0.000 -0.974 0.000) 0.974 2.971 ( 0.000 0.431 0.000) 0.431 2.971 ( 0.000 -0.077 0.000) 0.077 2.992 ( 0.000 -0.764 0.000) 0.764 3.032 ( 0.000 1.166 0.000) 1.166 3.075 ( 0.000 -0.102 0.000) 0.102 3.094 ( 0.000 0.154 0.000) 0.154 3.096 ( 0.000 -1.316 0.000) 1.316 3.201 ( 0.000 0.756 0.000) 0.756 3.213 ( 0.000 1.476 0.000) 1.476 3.226 ( 0.000 0.073 0.000) 0.073 3.253 ( 0.000 1.425 0.000) 1.425 3.321 ( 0.000 -1.041 0.000) 1.041 3.342 ( 0.000 -2.359 0.000) 2.359 3.476 ( 0.000 0.697 0.000) 0.697 3.500 ( 0.000 -0.086 0.000) 0.086 3.623 ( 0.000 -0.096 0.000) 0.096 3.625 ( 0.000 -0.405 0.000) 0.405 3.946 ( 0.000 0.130 0.000) 0.130 3.960 ( 0.000 -0.461 0.000) 0.461 4.640 ( 0.000 1.593 0.000) 1.593 4.728 ( 0.000 -1.945 0.000) 1.945 4.744 ( 0.000 0.716 0.000) 0.716 4.764 ( 0.000 -0.028 0.000) 0.028 4.985 ( 0.000 1.419 0.000) 1.419 5.018 ( 0.000 -0.575 0.000) 0.575 5.047 ( 0.000 0.153 0.000) 0.153 5.137 ( 0.000 -3.075 0.000) 3.075 5.638 ( 0.000 2.475 0.000) 2.475 5.729 ( 0.000 -0.933 0.000) 0.933 5.797 ( 0.000 0.416 0.000) 0.416 5.811 ( 0.000 -0.463 0.000) 0.463 5.831 ( 0.000 0.196 0.000) 0.196 5.842 ( 0.000 -0.642 0.000) 0.642 5.875 ( 0.000 0.720 0.000) 0.720 5.913 ( 0.000 -0.092 0.000) 0.092 5.945 ( 0.000 0.465 0.000) 0.465 5.993 ( 0.000 -3.160 0.000) 3.160 6.032 ( 0.000 -2.792 0.000) 2.792 6.077 ( 0.000 -2.824 0.000) 2.824 6.301 ( 0.000 6.588 0.000) 6.588 6.494 ( 0.000 -2.375 0.000) 2.375 6.687 ( 0.000 1.572 0.000) 1.572 6.709 ( 0.000 0.769 0.000) 0.769 8.860 ( 0.000 1.423 0.000) 1.423 8.928 ( 0.000 -1.364 0.000) 1.364 9.018 ( 0.000 0.613 0.000) 0.613 9.034 ( 0.000 0.689 0.000) 0.689 9.058 ( 0.000 -0.775 0.000) 0.775 9.068 ( 0.000 -0.438 0.000) 0.438 9.260 ( 0.000 0.520 0.000) 0.520 9.305 ( 0.000 -1.310 0.000) 1.310 11.526 ( 0.000 1.287 0.000) 1.287 11.581 ( 0.000 -0.993 0.000) 0.993 11.595 ( 0.000 -0.055 0.000) 0.055 11.600 ( 0.000 -0.344 0.000) 0.344 11.762 ( 0.000 3.932 0.000) 3.932 11.782 ( 0.000 3.423 0.000) 3.423 11.822 ( 0.000 1.035 0.000) 1.035 11.907 ( 0.000 -2.386 0.000) 2.386 11.916 ( 0.000 -2.358 0.000) 2.358 11.944 ( 0.000 -2.471 0.000) 2.471 12.066 ( 0.000 3.280 0.000) 3.280 12.254 ( 0.000 -4.204 0.000) 4.204 17.986 ( 0.000 1.631 0.000) 1.631 18.024 ( 0.000 1.255 0.000) 1.255 18.049 ( 0.000 -0.987 0.000) 0.987 18.076 ( 0.000 -0.832 0.000) 0.832 18.721 ( 0.000 1.877 0.000) 1.877 18.814 ( 0.000 -1.893 0.000) 1.893 18.917 ( 0.000 0.913 0.000) 0.913 18.974 ( 0.000 -1.423 0.000) 1.423 19.211 ( 0.000 2.409 0.000) 2.409 19.296 ( 0.000 0.708 0.000) 0.708 19.321 ( 0.000 -2.213 0.000) 2.213 19.362 ( 0.000 -2.377 0.000) 2.377 19.545 ( 0.000 2.476 0.000) 2.476 19.635 ( 0.000 -1.651 0.000) 1.651 19.726 ( 0.000 0.133 0.000) 0.133 19.740 ( 0.000 -0.139 0.000) 0.139 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 8.485 7.328 0.000) 11.212 0.383 ( 8.233 8.594 0.000) 11.901 0.543 ( 4.984 2.837 0.000) 5.735 0.629 ( 1.795 2.901 0.000) 3.411 0.640 ( 3.144 -0.102 0.000) 3.146 0.680 ( 2.535 3.377 0.000) 4.223 0.687 ( 1.031 -0.211 0.000) 1.053 0.728 ( -0.051 -0.847 0.000) 0.848 0.745 ( 0.719 -0.266 0.000) 0.767 0.763 ( 1.285 0.849 0.000) 1.540 0.780 ( 0.946 0.799 0.000) 1.239 0.801 ( 0.911 -0.422 0.000) 1.004 0.826 ( -0.508 2.190 0.000) 2.248 0.844 ( -0.740 0.202 0.000) 0.767 0.863 ( 1.711 -1.926 0.000) 2.576 0.876 ( -1.029 0.865 0.000) 1.344 0.882 ( 0.217 0.046 0.000) 0.222 0.923 ( -1.049 -0.040 0.000) 1.050 0.956 ( -0.115 -0.450 0.000) 0.465 0.980 ( 0.686 -0.662 0.000) 0.953 0.991 ( -0.909 -1.508 0.000) 1.761 1.014 ( -1.563 -0.406 0.000) 1.615 1.031 ( 1.240 0.455 0.000) 1.321 1.049 ( -1.822 -1.305 0.000) 2.241 1.062 ( 0.598 -0.223 0.000) 0.638 1.071 ( -1.978 0.480 0.000) 2.036 1.098 ( 0.045 -1.110 0.000) 1.111 1.107 ( -0.123 -0.854 0.000) 0.862 1.141 ( -1.729 2.017 0.000) 2.656 1.168 ( -2.023 0.335 0.000) 2.051 1.190 ( 0.193 0.329 0.000) 0.381 1.226 ( -0.629 2.872 0.000) 2.940 1.243 ( -0.624 1.232 0.000) 1.381 1.250 ( 0.798 0.077 0.000) 0.801 1.285 ( 0.268 0.879 0.000) 0.919 1.296 ( -0.897 3.158 0.000) 3.283 1.314 ( 1.853 0.130 0.000) 1.857 1.331 ( 1.240 -0.844 0.000) 1.500 1.333 ( 1.046 0.002 0.000) 1.046 1.380 ( -0.531 -2.365 0.000) 2.424 1.412 ( -0.267 -2.198 0.000) 2.214 1.432 ( 0.415 -1.171 0.000) 1.243 1.443 ( 0.305 -1.116 0.000) 1.157 1.464 ( 0.775 -2.375 0.000) 2.498 1.475 ( -0.626 -0.371 0.000) 0.728 1.498 ( 0.868 1.114 0.000) 1.413 1.512 ( -0.804 -1.572 0.000) 1.765 1.541 ( 0.655 0.265 0.000) 0.707 1.597 ( 0.065 -0.527 0.000) 0.531 1.619 ( 0.380 1.262 0.000) 1.318 1.630 ( -0.466 1.484 0.000) 1.555 1.636 ( 0.037 -1.636 0.000) 1.636 1.646 ( 0.545 0.603 0.000) 0.813 1.675 ( 0.111 -2.511 0.000) 2.513 1.684 ( -0.211 -0.082 0.000) 0.226 1.710 ( -0.246 1.757 0.000) 1.775 1.733 ( 0.110 0.258 0.000) 0.281 1.747 ( 0.743 -0.334 0.000) 0.814 1.760 ( -0.107 0.679 0.000) 0.688 1.783 ( 0.980 1.590 0.000) 1.868 1.792 ( 0.122 1.679 0.000) 1.683 1.826 ( 1.313 -0.283 0.000) 1.343 1.842 ( 1.315 -0.413 0.000) 1.379 1.904 ( 1.401 -2.653 0.000) 3.000 1.944 ( -1.471 0.986 0.000) 1.771 1.993 ( 0.090 1.335 0.000) 1.338 2.003 ( -1.237 0.030 0.000) 1.238 2.012 ( -1.652 1.445 0.000) 2.195 2.027 ( -1.351 1.037 0.000) 1.703 2.044 ( -0.222 -1.390 0.000) 1.408 2.058 ( -1.255 2.347 0.000) 2.661 2.081 ( 0.005 -1.083 0.000) 1.083 2.114 ( -1.018 -0.829 0.000) 1.313 2.131 ( -0.495 1.276 0.000) 1.369 2.150 ( -0.899 -0.586 0.000) 1.073 2.163 ( 0.061 -0.158 0.000) 0.169 2.177 ( -0.680 -0.557 0.000) 0.879 2.196 ( -0.771 -1.456 0.000) 1.647 2.238 ( -0.607 -1.131 0.000) 1.284 2.271 ( -0.646 -1.768 0.000) 1.882 2.319 ( 0.085 0.450 0.000) 0.458 2.328 ( 0.176 -0.390 0.000) 0.428 2.392 ( 0.182 -0.728 0.000) 0.750 2.405 ( -0.042 -0.075 0.000) 0.086 2.424 ( 0.105 -0.366 0.000) 0.381 2.463 ( -0.528 -3.374 0.000) 3.415 2.467 ( -0.685 -1.721 0.000) 1.852 2.481 ( -1.046 -1.090 0.000) 1.511 2.527 ( 0.218 1.329 0.000) 1.346 2.574 ( -0.974 1.048 0.000) 1.431 2.592 ( -0.803 0.617 0.000) 1.012 2.609 ( -0.536 0.970 0.000) 1.108 2.626 ( -1.616 0.316 0.000) 1.646 2.633 ( 0.158 -0.272 0.000) 0.314 2.649 ( 0.204 -0.863 0.000) 0.887 2.666 ( 0.768 -0.287 0.000) 0.819 2.674 ( -0.933 -1.062 0.000) 1.414 2.686 ( -1.062 -0.192 0.000) 1.079 2.701 ( -0.429 2.707 0.000) 2.741 2.724 ( -0.431 0.810 0.000) 0.918 2.761 ( 0.242 0.047 0.000) 0.247 2.772 ( -0.014 -0.394 0.000) 0.395 2.780 ( 1.588 -0.552 0.000) 1.682 2.797 ( -0.626 -0.095 0.000) 0.633 2.814 ( -0.385 1.074 0.000) 1.141 2.825 ( 0.264 0.715 0.000) 0.762 2.829 ( -0.301 0.621 0.000) 0.690 2.840 ( 0.183 1.572 0.000) 1.583 2.865 ( -0.091 -0.567 0.000) 0.574 2.891 ( 1.349 -0.179 0.000) 1.360 2.905 ( -2.084 0.748 0.000) 2.215 2.949 ( -0.320 -1.285 0.000) 1.325 2.979 ( 1.904 -0.631 0.000) 2.006 2.982 ( 1.999 -0.378 0.000) 2.034 3.010 ( 1.933 0.280 0.000) 1.953 3.016 ( 1.954 -0.150 0.000) 1.960 3.036 ( 0.676 1.289 0.000) 1.456 3.073 ( 0.166 0.563 0.000) 0.587 3.089 ( 0.040 -0.897 0.000) 0.897 3.110 ( 0.735 -0.513 0.000) 0.896 3.207 ( 0.505 0.676 0.000) 0.843 3.218 ( 0.390 1.061 0.000) 1.130 3.236 ( 1.127 0.551 0.000) 1.254 3.251 ( -0.165 1.226 0.000) 1.237 3.303 ( -1.611 -0.453 0.000) 1.673 3.347 ( 0.337 -2.493 0.000) 2.516 3.431 ( -3.278 1.180 0.000) 3.484 3.487 ( -2.492 -0.761 0.000) 2.606 3.633 ( 1.888 0.249 0.000) 1.904 3.664 ( 3.547 -1.154 0.000) 3.730 3.900 ( -4.300 0.432 0.000) 4.321 3.922 ( -3.613 -0.528 0.000) 3.651 4.655 ( 1.343 1.525 0.000) 2.032 4.719 ( -0.847 0.393 0.000) 0.933 4.761 ( 0.866 -2.048 0.000) 2.223 4.765 ( 0.063 -1.028 0.000) 1.030 4.994 ( 1.135 0.466 0.000) 1.226 5.029 ( -0.482 -0.306 0.000) 0.571 5.057 ( 3.004 1.090 0.000) 3.196 5.189 ( 1.805 -5.478 0.000) 5.767 5.637 ( -0.133 2.573 0.000) 2.577 5.709 ( -3.127 2.530 0.000) 4.023 5.748 ( -0.939 1.118 0.000) 1.460 5.791 ( -0.809 0.036 0.000) 0.810 5.831 ( 0.567 0.469 0.000) 0.736 5.840 ( 0.159 -0.043 0.000) 0.165 5.885 ( -1.003 0.864 0.000) 1.323 5.927 ( -1.930 -0.637 0.000) 2.032 5.940 ( 1.775 0.970 0.000) 2.023 5.994 ( 0.045 -0.376 0.000) 0.378 6.094 ( 4.392 -5.913 0.000) 7.366 6.143 ( 4.515 -5.783 0.000) 7.337 6.317 ( 1.749 6.383 0.000) 6.618 6.440 ( -2.969 3.551 0.000) 4.629 6.693 ( -0.367 -0.878 0.000) 0.951 6.722 ( 1.155 -4.353 0.000) 4.504 8.883 ( 2.713 0.919 0.000) 2.864 8.937 ( 1.034 -1.053 0.000) 1.476 9.013 ( -0.144 0.254 0.000) 0.292 9.037 ( -0.547 -0.167 0.000) 0.571 9.053 ( 0.749 0.393 0.000) 0.846 9.070 ( -0.108 0.115 0.000) 0.158 9.223 ( -3.593 0.292 0.000) 3.605 9.257 ( -4.557 -0.928 0.000) 4.650 11.585 ( 4.337 -0.737 0.000) 4.399 11.609 ( 2.663 -0.673 0.000) 2.747 11.618 ( 2.486 -0.107 0.000) 2.488 11.632 ( 2.967 -0.470 0.000) 3.004 11.763 ( -0.132 3.399 0.000) 3.402 11.775 ( -0.947 3.231 0.000) 3.367 11.819 ( -0.043 1.351 0.000) 1.352 11.873 ( -1.641 -1.040 0.000) 1.943 11.917 ( -1.170 -2.963 0.000) 3.186 11.964 ( 1.951 -2.672 0.000) 3.308 12.045 ( -2.368 2.784 0.000) 3.654 12.179 ( -5.509 -0.568 0.000) 5.538 17.988 ( 0.208 1.667 0.000) 1.680 18.008 ( -0.898 2.245 0.000) 2.418 18.053 ( 0.333 -0.999 0.000) 1.052 18.074 ( -0.202 -0.920 0.000) 0.942 18.736 ( 1.473 1.990 0.000) 2.476 18.829 ( -0.191 -0.549 0.000) 0.582 18.944 ( 1.406 -3.277 0.000) 3.566 18.970 ( -0.198 -2.035 0.000) 2.044 19.217 ( 0.788 1.670 0.000) 1.846 19.266 ( -2.034 0.223 0.000) 2.046 19.304 ( 0.495 0.959 0.000) 1.079 19.389 ( -0.788 -1.326 0.000) 1.543 19.545 ( 0.773 2.024 0.000) 2.166 19.634 ( -0.630 -0.210 0.000) 0.664 19.699 ( -0.954 -1.595 0.000) 1.858 19.737 ( -0.625 -1.178 0.000) 1.333 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 7.097 2.591 0.000) 7.555 0.532 ( 5.964 3.069 0.000) 6.707 0.591 ( 0.855 1.749 0.000) 1.947 0.627 ( -1.573 0.098 0.000) 1.576 0.679 ( 0.087 -1.943 0.000) 1.945 0.689 ( -0.732 -0.939 0.000) 1.191 0.699 ( 0.311 0.932 0.000) 0.982 0.723 ( -1.168 0.634 0.000) 1.328 0.754 ( 0.917 1.647 0.000) 1.885 0.784 ( 0.187 1.734 0.000) 1.744 0.789 ( 0.610 1.171 0.000) 1.320 0.798 ( -1.235 0.877 0.000) 1.514 0.845 ( 0.387 0.531 0.000) 0.658 0.861 ( -0.339 -0.387 0.000) 0.515 0.865 ( 1.105 -1.705 0.000) 2.032 0.886 ( -0.461 -1.072 0.000) 1.167 0.898 ( 0.758 -0.587 0.000) 0.958 0.917 ( 0.370 -1.107 0.000) 1.167 0.958 ( 0.602 0.044 0.000) 0.604 0.978 ( -0.597 0.615 0.000) 0.857 0.984 ( -0.305 0.697 0.000) 0.761 0.999 ( 0.478 -0.154 0.000) 0.502 1.015 ( -0.814 0.493 0.000) 0.951 1.034 ( -2.463 -0.530 0.000) 2.519 1.058 ( 0.664 -0.732 0.000) 0.988 1.062 ( 0.598 -0.712 0.000) 0.930 1.092 ( 0.888 1.343 0.000) 1.610 1.104 ( -0.556 -0.685 0.000) 0.882 1.148 ( 2.551 1.995 0.000) 3.238 1.160 ( 1.758 3.628 0.000) 4.031 1.189 ( -0.808 1.658 0.000) 1.844 1.207 ( -1.192 2.918 0.000) 3.152 1.251 ( 1.135 1.292 0.000) 1.720 1.258 ( 1.225 0.156 0.000) 1.235 1.297 ( -0.182 0.273 0.000) 0.328 1.305 ( 1.537 0.374 0.000) 1.581 1.313 ( -3.416 -0.242 0.000) 3.424 1.327 ( -0.808 0.068 0.000) 0.811 1.352 ( 0.408 -1.006 0.000) 1.086 1.367 ( -1.126 0.045 0.000) 1.127 1.392 ( 0.423 -1.342 0.000) 1.407 1.422 ( -1.390 0.068 0.000) 1.392 1.473 ( 1.962 -1.102 0.000) 2.250 1.476 ( 0.890 -1.887 0.000) 2.086 1.495 ( -0.608 -0.996 0.000) 1.166 1.505 ( 0.095 0.302 0.000) 0.317 1.518 ( 3.058 -0.855 0.000) 3.175 1.565 ( 1.334 -0.663 0.000) 1.489 1.584 ( -0.857 0.027 0.000) 0.858 1.618 ( 0.069 0.222 0.000) 0.233 1.621 ( -0.966 0.064 0.000) 0.968 1.631 ( -1.012 -0.773 0.000) 1.274 1.634 ( -0.392 1.202 0.000) 1.264 1.666 ( -2.204 0.757 0.000) 2.330 1.685 ( 1.759 1.739 0.000) 2.474 1.709 ( -0.528 1.445 0.000) 1.538 1.733 ( 0.115 -0.373 0.000) 0.390 1.750 ( -1.087 0.624 0.000) 1.253 1.768 ( 1.004 -1.953 0.000) 2.196 1.778 ( -0.113 0.115 0.000) 0.161 1.828 ( 2.513 0.926 0.000) 2.678 1.852 ( 0.782 -0.887 0.000) 1.183 1.881 ( 1.721 -0.324 0.000) 1.751 1.907 ( -1.460 0.131 0.000) 1.466 1.943 ( 1.633 -0.686 0.000) 1.771 1.967 ( -1.463 -0.271 0.000) 1.488 1.972 ( -0.989 0.311 0.000) 1.037 1.985 ( -2.029 -1.299 0.000) 2.410 2.019 ( 0.196 1.459 0.000) 1.472 2.025 ( -0.216 2.123 0.000) 2.134 2.059 ( 0.321 -0.118 0.000) 0.342 2.084 ( -1.883 -0.667 0.000) 1.997 2.092 ( 1.883 0.183 0.000) 1.892 2.125 ( 0.203 0.785 0.000) 0.811 2.131 ( -0.984 0.216 0.000) 1.007 2.152 ( -1.805 -0.468 0.000) 1.864 2.169 ( 0.265 -0.371 0.000) 0.455 2.194 ( -2.008 -0.748 0.000) 2.143 2.217 ( 1.496 -3.099 0.000) 3.441 2.253 ( -1.294 -2.493 0.000) 2.809 2.331 ( 0.732 0.012 0.000) 0.732 2.348 ( 0.802 -0.956 0.000) 1.248 2.357 ( -0.828 0.482 0.000) 0.958 2.403 ( -2.645 -2.307 0.000) 3.510 2.417 ( 0.909 -0.270 0.000) 0.949 2.446 ( -1.811 -0.936 0.000) 2.038 2.459 ( 0.788 -0.793 0.000) 1.118 2.473 ( -0.241 -2.350 0.000) 2.362 2.546 ( 0.869 2.602 0.000) 2.743 2.557 ( -0.578 1.440 0.000) 1.551 2.577 ( 0.362 0.816 0.000) 0.893 2.597 ( -1.084 0.482 0.000) 1.186 2.610 ( 0.014 1.380 0.000) 1.380 2.625 ( -1.370 1.494 0.000) 2.027 2.640 ( 0.748 -0.608 0.000) 0.964 2.659 ( -1.187 -0.160 0.000) 1.198 2.681 ( 0.575 -1.130 0.000) 1.268 2.689 ( 0.535 -0.540 0.000) 0.760 2.703 ( 0.598 0.454 0.000) 0.751 2.716 ( -0.233 0.274 0.000) 0.360 2.763 ( -0.417 -0.054 0.000) 0.421 2.770 ( -1.115 0.182 0.000) 1.130 2.775 ( 0.739 0.624 0.000) 0.967 2.792 ( -0.787 0.565 0.000) 0.969 2.813 ( 0.530 -0.848 0.000) 1.000 2.822 ( -0.252 -0.578 0.000) 0.631 2.838 ( 0.419 1.274 0.000) 1.341 2.844 ( -0.067 1.545 0.000) 1.547 2.862 ( 0.287 -0.386 0.000) 0.481 2.876 ( -1.010 0.499 0.000) 1.127 2.917 ( 1.321 -0.741 0.000) 1.514 2.939 ( -0.867 -1.182 0.000) 1.466 3.007 ( 1.002 -0.174 0.000) 1.017 3.013 ( 0.687 -0.031 0.000) 0.687 3.033 ( 0.536 -0.151 0.000) 0.557 3.040 ( -0.148 -0.759 0.000) 0.773 3.062 ( 2.253 0.403 0.000) 2.289 3.086 ( -0.028 0.413 0.000) 0.414 3.102 ( 1.446 -0.249 0.000) 1.468 3.117 ( -0.072 -0.131 0.000) 0.150 3.220 ( 0.737 0.625 0.000) 0.967 3.226 ( 0.322 0.814 0.000) 0.876 3.246 ( -0.085 0.684 0.000) 0.690 3.263 ( -0.849 0.724 0.000) 1.115 3.274 ( 1.343 0.087 0.000) 1.346 3.328 ( -2.983 -0.634 0.000) 3.049 3.393 ( 0.627 -0.211 0.000) 0.661 3.431 ( -2.824 -1.042 0.000) 3.010 3.693 ( 4.093 0.372 0.000) 4.110 3.736 ( 2.715 -1.731 0.000) 3.219 3.810 ( -3.680 1.233 0.000) 3.881 3.843 ( -4.231 -0.455 0.000) 4.255 4.682 ( 1.288 1.266 0.000) 1.806 4.703 ( -0.933 0.874 0.000) 1.279 4.765 ( 0.263 -1.231 0.000) 1.259 4.770 ( -0.071 -2.043 0.000) 2.044 5.016 ( 0.822 -0.121 0.000) 0.831 5.024 ( -0.170 -0.156 0.000) 0.231 5.119 ( 3.225 0.105 0.000) 3.227 5.176 ( -2.462 -2.603 0.000) 3.583 5.638 ( 0.402 3.143 0.000) 3.168 5.658 ( -1.820 4.083 0.000) 4.471 5.753 ( 0.822 -0.313 0.000) 0.880 5.772 ( -1.092 -0.316 0.000) 1.137 5.840 ( 0.230 0.307 0.000) 0.384 5.842 ( 0.017 0.384 0.000) 0.384 5.873 ( 0.077 -0.167 0.000) 0.184 5.890 ( -1.605 -0.709 0.000) 1.755 5.968 ( 1.227 1.954 0.000) 2.308 5.987 ( -0.753 1.629 0.000) 1.795 6.163 ( 2.475 -5.949 0.000) 6.443 6.187 ( 0.111 -5.990 0.000) 5.991 6.365 ( 2.800 5.702 0.000) 6.352 6.405 ( -1.402 4.769 0.000) 4.971 6.699 ( 1.174 -2.428 0.000) 2.697 6.724 ( -0.916 -4.743 0.000) 4.830 8.954 ( 3.576 -0.345 0.000) 3.593 8.966 ( 1.574 -0.534 0.000) 1.662 9.012 ( 0.054 0.501 0.000) 0.504 9.022 ( -0.862 0.133 0.000) 0.873 9.072 ( 1.174 0.290 0.000) 1.209 9.084 ( 2.306 -0.425 0.000) 2.345 9.140 ( -4.785 -0.065 0.000) 4.785 9.153 ( -5.276 -0.899 0.000) 5.352 11.654 ( 2.576 0.292 0.000) 2.592 11.658 ( 2.037 0.440 0.000) 2.084 11.683 ( 2.867 -0.932 0.000) 3.015 11.690 ( 2.165 -0.701 0.000) 2.276 11.747 ( -1.196 2.435 0.000) 2.713 11.750 ( -1.318 3.148 0.000) 3.413 11.824 ( 0.295 -0.154 0.000) 0.332 11.842 ( -1.669 -1.102 0.000) 2.000 11.909 ( 1.585 -0.257 0.000) 1.605 11.974 ( -4.021 2.143 0.000) 4.556 12.014 ( 2.761 -2.088 0.000) 3.462 12.084 ( -4.335 -1.051 0.000) 4.460 17.992 ( 0.218 1.796 0.000) 1.809 17.997 ( -0.314 2.047 0.000) 2.071 18.060 ( 0.441 -1.026 0.000) 1.117 18.068 ( -0.361 -1.028 0.000) 1.089 18.771 ( 2.017 1.914 0.000) 2.780 18.807 ( -1.696 1.272 0.000) 2.120 18.953 ( 0.253 -2.545 0.000) 2.558 18.963 ( -0.660 -2.959 0.000) 3.032 19.238 ( 1.058 0.203 0.000) 1.078 19.249 ( -0.258 -0.126 0.000) 0.287 19.315 ( 0.864 1.507 0.000) 1.737 19.347 ( -2.460 1.360 0.000) 2.811 19.573 ( 1.777 1.190 0.000) 2.139 19.608 ( -1.775 1.230 0.000) 2.160 19.703 ( 0.869 -3.493 0.000) 3.599 19.721 ( -0.974 -2.557 0.000) 2.737 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 -8.339 0.000) 8.339 0.439 ( 0.000 8.339 0.000) 8.339 0.510 ( 0.000 -10.846 0.000) 10.846 0.510 ( 0.000 10.846 0.000) 10.846 0.660 ( 0.000 -2.450 0.000) 2.450 0.660 ( 0.000 2.450 0.000) 2.450 0.698 ( 0.000 -1.294 0.000) 1.294 0.698 ( 0.000 1.294 0.000) 1.294 0.740 ( 0.000 -0.278 0.000) 0.278 0.740 ( 0.000 0.278 0.000) 0.278 0.790 ( 0.000 -0.558 0.000) 0.558 0.790 ( 0.000 0.558 0.000) 0.558 0.865 ( 0.000 -0.404 0.000) 0.404 0.865 ( 0.000 0.404 0.000) 0.404 0.894 ( 0.000 -3.363 0.000) 3.363 0.894 ( 0.000 3.363 0.000) 3.363 0.917 ( 0.000 -2.545 0.000) 2.545 0.917 ( 0.000 2.545 0.000) 2.545 0.955 ( 0.000 -1.355 0.000) 1.355 0.955 ( 0.000 1.355 0.000) 1.355 0.999 ( 0.000 -2.168 0.000) 2.168 0.999 ( 0.000 2.168 0.000) 2.168 1.027 ( 0.000 -0.592 0.000) 0.592 1.027 ( 0.000 0.592 0.000) 0.592 1.058 ( 0.000 -1.619 0.000) 1.619 1.058 ( 0.000 1.619 0.000) 1.619 1.114 ( 0.000 -0.328 0.000) 0.328 1.114 ( 0.000 0.328 0.000) 0.328 1.166 ( 0.000 -0.199 0.000) 0.199 1.166 ( 0.000 0.199 0.000) 0.199 1.225 ( 0.000 -3.337 0.000) 3.337 1.225 ( 0.000 3.337 0.000) 3.337 1.245 ( 0.000 -0.057 0.000) 0.057 1.245 ( 0.000 0.057 0.000) 0.057 1.299 ( 0.000 -0.054 0.000) 0.054 1.299 ( 0.000 0.054 0.000) 0.054 1.308 ( 0.000 -3.028 0.000) 3.028 1.308 ( 0.000 3.028 0.000) 3.028 1.368 ( 0.000 -1.626 0.000) 1.626 1.368 ( 0.000 1.626 0.000) 1.626 1.386 ( 0.000 -3.504 0.000) 3.504 1.386 ( 0.000 3.504 0.000) 3.504 1.450 ( 0.000 -0.135 0.000) 0.135 1.450 ( 0.000 0.135 0.000) 0.135 1.478 ( 0.000 -1.423 0.000) 1.423 1.478 ( 0.000 1.423 0.000) 1.423 1.517 ( 0.000 -0.821 0.000) 0.821 1.517 ( 0.000 0.821 0.000) 0.821 1.595 ( 0.000 -0.549 0.000) 0.549 1.595 ( 0.000 0.549 0.000) 0.549 1.623 ( 0.000 -1.747 0.000) 1.747 1.623 ( 0.000 1.747 0.000) 1.747 1.659 ( 0.000 -1.411 0.000) 1.411 1.659 ( 0.000 1.411 0.000) 1.411 1.695 ( 0.000 -2.938 0.000) 2.938 1.695 ( 0.000 2.938 0.000) 2.938 1.744 ( 0.000 -0.275 0.000) 0.275 1.744 ( 0.000 0.275 0.000) 0.275 1.779 ( 0.000 -0.242 0.000) 0.242 1.779 ( 0.000 0.242 0.000) 0.242 1.814 ( 0.000 -0.786 0.000) 0.786 1.814 ( 0.000 0.786 0.000) 0.786 1.853 ( 0.000 -1.566 0.000) 1.566 1.853 ( 0.000 1.566 0.000) 1.566 1.976 ( 0.000 -0.293 0.000) 0.293 1.976 ( 0.000 0.293 0.000) 0.293 2.029 ( 0.000 -0.584 0.000) 0.584 2.029 ( 0.000 0.584 0.000) 0.584 2.054 ( 0.000 -0.351 0.000) 0.351 2.054 ( 0.000 0.351 0.000) 0.351 2.099 ( 0.000 -1.773 0.000) 1.773 2.099 ( 0.000 1.773 0.000) 1.773 2.140 ( 0.000 -1.777 0.000) 1.777 2.140 ( 0.000 1.777 0.000) 1.777 2.154 ( 0.000 -0.177 0.000) 0.177 2.154 ( 0.000 0.177 0.000) 0.177 2.177 ( 0.000 -0.184 0.000) 0.184 2.177 ( 0.000 0.184 0.000) 0.184 2.248 ( 0.000 -1.820 0.000) 1.820 2.248 ( 0.000 1.820 0.000) 1.820 2.340 ( 0.000 -1.581 0.000) 1.581 2.340 ( 0.000 1.581 0.000) 1.581 2.367 ( 0.000 -3.234 0.000) 3.234 2.367 ( 0.000 3.234 0.000) 3.234 2.416 ( 0.000 -0.109 0.000) 0.109 2.416 ( 0.000 0.109 0.000) 0.109 2.469 ( 0.000 -0.761 0.000) 0.761 2.469 ( 0.000 0.761 0.000) 0.761 2.577 ( 0.000 -2.939 0.000) 2.939 2.577 ( 0.000 2.939 0.000) 2.939 2.591 ( 0.000 -0.303 0.000) 0.303 2.591 ( 0.000 0.303 0.000) 0.303 2.643 ( 0.000 -0.320 0.000) 0.320 2.643 ( 0.000 0.320 0.000) 0.320 2.659 ( 0.000 -0.128 0.000) 0.128 2.659 ( 0.000 0.128 0.000) 0.128 2.684 ( 0.000 -0.616 0.000) 0.616 2.684 ( 0.000 0.616 0.000) 0.616 2.731 ( 0.000 -0.072 0.000) 0.072 2.731 ( 0.000 0.072 0.000) 0.072 2.752 ( 0.000 -0.359 0.000) 0.359 2.752 ( 0.000 0.359 0.000) 0.359 2.796 ( 0.000 -0.743 0.000) 0.743 2.796 ( 0.000 0.743 0.000) 0.743 2.825 ( 0.000 -0.018 0.000) 0.018 2.825 ( 0.000 0.018 0.000) 0.018 2.853 ( 0.000 -0.244 0.000) 0.244 2.853 ( 0.000 0.244 0.000) 0.244 2.873 ( 0.000 -0.668 0.000) 0.668 2.873 ( 0.000 0.668 0.000) 0.668 2.938 ( 0.000 -0.263 0.000) 0.263 2.938 ( 0.000 0.263 0.000) 0.263 2.963 ( 0.000 -1.072 0.000) 1.072 2.963 ( 0.000 1.072 0.000) 1.072 2.979 ( 0.000 -0.430 0.000) 0.430 2.979 ( 0.000 0.430 0.000) 0.430 3.061 ( 0.000 -1.459 0.000) 1.459 3.061 ( 0.000 1.459 0.000) 1.459 3.088 ( 0.000 -0.482 0.000) 0.482 3.088 ( 0.000 0.482 0.000) 0.482 3.216 ( 0.000 -0.611 0.000) 0.611 3.216 ( 0.000 0.611 0.000) 0.611 3.261 ( 0.000 -1.908 0.000) 1.908 3.261 ( 0.000 1.908 0.000) 1.908 3.303 ( 0.000 -0.008 0.000) 0.008 3.303 ( 0.000 0.008 0.000) 0.008 3.491 ( 0.000 -0.752 0.000) 0.752 3.491 ( 0.000 0.752 0.000) 0.752 3.621 ( 0.000 -0.028 0.000) 0.028 3.621 ( 0.000 0.028 0.000) 0.028 3.951 ( 0.000 -0.420 0.000) 0.420 3.951 ( 0.000 0.420 0.000) 0.420 4.682 ( 0.000 -2.539 0.000) 2.539 4.682 ( 0.000 2.539 0.000) 2.539 4.758 ( 0.000 -0.604 0.000) 0.604 4.758 ( 0.000 0.604 0.000) 0.604 5.006 ( 0.000 -0.666 0.000) 0.666 5.006 ( 0.000 0.666 0.000) 0.666 5.074 ( 0.000 -2.774 0.000) 2.774 5.074 ( 0.000 2.774 0.000) 2.774 5.693 ( 0.000 -2.728 0.000) 2.728 5.693 ( 0.000 2.728 0.000) 2.728 5.804 ( 0.000 -0.265 0.000) 0.265 5.804 ( 0.000 0.265 0.000) 0.265 5.835 ( 0.000 -0.145 0.000) 0.145 5.835 ( 0.000 0.145 0.000) 0.145 5.898 ( 0.000 -1.466 0.000) 1.466 5.898 ( 0.000 1.466 0.000) 1.466 5.953 ( 0.000 -0.617 0.000) 0.617 5.953 ( 0.000 0.617 0.000) 0.617 6.022 ( 0.000 -1.856 0.000) 1.856 6.022 ( 0.000 1.856 0.000) 1.856 6.420 ( 0.000 -5.245 0.000) 5.245 6.420 ( 0.000 5.245 0.000) 5.245 6.712 ( 0.000 -0.648 0.000) 0.648 6.712 ( 0.000 0.648 0.000) 0.648 8.894 ( 0.000 -1.950 0.000) 1.950 8.894 ( 0.000 1.950 0.000) 1.950 9.034 ( 0.000 -0.908 0.000) 0.908 9.034 ( 0.000 0.908 0.000) 0.908 9.056 ( 0.000 -0.724 0.000) 0.724 9.056 ( 0.000 0.724 0.000) 0.724 9.277 ( 0.000 -1.273 0.000) 1.273 9.277 ( 0.000 1.273 0.000) 1.273 11.555 ( 0.000 -1.578 0.000) 1.578 11.555 ( 0.000 1.578 0.000) 1.578 11.595 ( 0.000 -0.122 0.000) 0.122 11.595 ( 0.000 0.122 0.000) 0.122 11.832 ( 0.000 -1.950 0.000) 1.950 11.832 ( 0.000 1.950 0.000) 1.950 11.860 ( 0.000 -2.836 0.000) 2.836 11.860 ( 0.000 2.836 0.000) 2.836 11.881 ( 0.000 -1.216 0.000) 1.216 11.881 ( 0.000 1.216 0.000) 1.216 12.154 ( 0.000 -5.418 0.000) 5.418 12.154 ( 0.000 5.418 0.000) 5.418 18.021 ( 0.000 -1.786 0.000) 1.786 18.021 ( 0.000 1.786 0.000) 1.786 18.052 ( 0.000 -1.485 0.000) 1.485 18.052 ( 0.000 1.485 0.000) 1.485 18.768 ( 0.000 -2.677 0.000) 2.677 18.768 ( 0.000 2.677 0.000) 2.677 18.942 ( 0.000 -1.636 0.000) 1.636 18.942 ( 0.000 1.636 0.000) 1.636 19.267 ( 0.000 -3.066 0.000) 3.066 19.267 ( 0.000 3.066 0.000) 3.066 19.320 ( 0.000 -1.794 0.000) 1.794 19.320 ( 0.000 1.794 0.000) 1.794 19.594 ( 0.000 -2.439 0.000) 2.439 19.594 ( 0.000 2.439 0.000) 2.439 19.733 ( 0.000 -0.484 0.000) 0.484 19.733 ( 0.000 0.484 0.000) 0.484 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 3.744 -4.550 0.000) 5.892 0.479 ( 3.744 4.550 0.000) 5.892 0.566 ( 3.987 -5.581 0.000) 6.859 0.566 ( 3.987 5.581 0.000) 6.859 0.666 ( 0.360 -2.485 0.000) 2.511 0.666 ( 0.360 2.485 0.000) 2.511 0.710 ( 1.000 -0.799 0.000) 1.280 0.710 ( 1.000 0.799 0.000) 1.280 0.758 ( 1.971 -1.538 0.000) 2.500 0.758 ( 1.971 1.538 0.000) 2.500 0.791 ( 0.393 -0.614 0.000) 0.729 0.791 ( 0.393 0.614 0.000) 0.729 0.848 ( -1.602 -0.870 0.000) 1.823 0.848 ( -1.602 0.870 0.000) 1.823 0.890 ( -0.500 -0.771 0.000) 0.919 0.890 ( -0.500 0.771 0.000) 0.919 0.919 ( -0.377 -2.126 0.000) 2.159 0.919 ( -0.377 2.126 0.000) 2.159 0.954 ( 0.291 -1.481 0.000) 1.509 0.954 ( 0.291 1.481 0.000) 1.509 0.989 ( -0.617 -1.509 0.000) 1.630 0.989 ( -0.617 1.509 0.000) 1.630 1.030 ( 0.265 -0.923 0.000) 0.960 1.030 ( 0.265 0.923 0.000) 0.960 1.071 ( 1.008 -1.459 0.000) 1.773 1.071 ( 1.008 1.459 0.000) 1.773 1.096 ( -1.547 -0.839 0.000) 1.760 1.096 ( -1.547 0.839 0.000) 1.760 1.166 ( 0.437 -1.467 0.000) 1.531 1.166 ( 0.437 1.467 0.000) 1.531 1.223 ( 0.845 -3.359 0.000) 3.464 1.223 ( 0.845 3.359 0.000) 3.464 1.267 ( 1.567 -1.842 0.000) 2.418 1.267 ( 1.567 1.842 0.000) 2.418 1.286 ( -1.410 -0.726 0.000) 1.586 1.286 ( -1.410 0.726 0.000) 1.586 1.332 ( 1.395 -1.024 0.000) 1.731 1.332 ( 1.395 1.024 0.000) 1.731 1.373 ( -0.126 -3.417 0.000) 3.419 1.373 ( -0.126 3.417 0.000) 3.419 1.388 ( 0.556 -3.058 0.000) 3.108 1.388 ( 0.556 3.058 0.000) 3.108 1.418 ( -1.045 -1.256 0.000) 1.634 1.418 ( -1.045 1.256 0.000) 1.634 1.482 ( -0.067 -1.123 0.000) 1.125 1.482 ( -0.067 1.123 0.000) 1.125 1.535 ( 1.240 -1.909 0.000) 2.277 1.535 ( 1.240 1.909 0.000) 2.277 1.593 ( 0.011 -1.090 0.000) 1.090 1.593 ( 0.011 1.090 0.000) 1.090 1.635 ( 0.052 -0.702 0.000) 0.704 1.635 ( 0.052 0.702 0.000) 0.704 1.668 ( 0.615 -0.417 0.000) 0.743 1.668 ( 0.615 0.417 0.000) 0.743 1.693 ( 0.362 -1.956 0.000) 1.989 1.693 ( 0.362 1.956 0.000) 1.989 1.738 ( -0.746 -0.034 0.000) 0.747 1.738 ( -0.746 0.034 0.000) 0.747 1.791 ( 0.787 -1.042 0.000) 1.306 1.791 ( 0.787 1.042 0.000) 1.306 1.814 ( 0.481 -0.900 0.000) 1.020 1.814 ( 0.481 0.900 0.000) 1.020 1.862 ( 0.944 -2.146 0.000) 2.344 1.862 ( 0.944 2.146 0.000) 2.344 1.966 ( -0.850 -1.613 0.000) 1.823 1.966 ( -0.850 1.613 0.000) 1.823 2.017 ( -2.739 -0.705 0.000) 2.828 2.017 ( -2.739 0.705 0.000) 2.828 2.045 ( 0.531 -1.131 0.000) 1.250 2.045 ( 0.531 1.131 0.000) 1.250 2.078 ( -1.292 -2.575 0.000) 2.881 2.078 ( -1.292 2.575 0.000) 2.881 2.121 ( -1.298 -2.552 0.000) 2.863 2.121 ( -1.298 2.552 0.000) 2.863 2.156 ( -0.227 -1.714 0.000) 1.729 2.156 ( -0.227 1.714 0.000) 1.729 2.175 ( -0.299 -1.034 0.000) 1.076 2.175 ( -0.299 1.034 0.000) 1.076 2.237 ( -1.210 -1.404 0.000) 1.854 2.237 ( -1.210 1.404 0.000) 1.854 2.331 ( 0.074 -0.321 0.000) 0.329 2.331 ( 0.074 0.321 0.000) 0.329 2.386 ( 0.214 -1.521 0.000) 1.536 2.386 ( 0.214 1.521 0.000) 1.536 2.415 ( 0.429 -0.998 0.000) 1.087 2.415 ( 0.429 0.998 0.000) 1.087 2.459 ( -1.211 -0.647 0.000) 1.373 2.459 ( -1.211 0.647 0.000) 1.373 2.578 ( 0.308 -2.137 0.000) 2.159 2.578 ( 0.308 2.137 0.000) 2.159 2.601 ( 0.713 -1.761 0.000) 1.900 2.601 ( 0.713 1.761 0.000) 1.900 2.625 ( -1.015 -0.659 0.000) 1.210 2.625 ( -1.015 0.659 0.000) 1.210 2.649 ( -0.932 -0.986 0.000) 1.357 2.649 ( -0.932 0.986 0.000) 1.357 2.675 ( -0.666 -0.802 0.000) 1.043 2.675 ( -0.666 0.802 0.000) 1.043 2.732 ( 0.415 -0.303 0.000) 0.514 2.732 ( 0.415 0.303 0.000) 0.514 2.770 ( 0.708 -0.513 0.000) 0.874 2.770 ( 0.708 0.513 0.000) 0.874 2.783 ( -0.783 -1.192 0.000) 1.426 2.783 ( -0.783 1.192 0.000) 1.426 2.829 ( -0.934 -0.852 0.000) 1.264 2.829 ( -0.934 0.852 0.000) 1.264 2.840 ( 0.100 -0.599 0.000) 0.607 2.840 ( 0.100 0.599 0.000) 0.607 2.879 ( 0.278 -1.198 0.000) 1.230 2.879 ( 0.278 1.198 0.000) 1.230 2.926 ( -0.957 -1.253 0.000) 1.577 2.926 ( -0.957 1.253 0.000) 1.577 2.974 ( 1.859 -0.282 0.000) 1.880 2.974 ( 1.859 0.282 0.000) 1.880 3.012 ( 1.850 -0.103 0.000) 1.853 3.012 ( 1.850 0.103 0.000) 1.853 3.063 ( 0.256 -1.362 0.000) 1.386 3.063 ( 0.256 1.362 0.000) 1.386 3.094 ( 0.735 -1.016 0.000) 1.254 3.094 ( 0.735 1.016 0.000) 1.254 3.220 ( 0.351 -0.513 0.000) 0.622 3.220 ( 0.351 0.513 0.000) 0.622 3.269 ( 0.455 -0.627 0.000) 0.775 3.269 ( 0.455 0.627 0.000) 0.775 3.296 ( -0.425 -1.392 0.000) 1.456 3.296 ( -0.425 1.392 0.000) 1.456 3.463 ( -2.867 -1.677 0.000) 3.321 3.463 ( -2.867 1.677 0.000) 3.321 3.643 ( 2.550 -0.838 0.000) 2.684 3.643 ( 2.550 0.838 0.000) 2.684 3.910 ( -3.801 -0.619 0.000) 3.851 3.910 ( -3.801 0.619 0.000) 3.851 4.695 ( 1.078 -2.416 0.000) 2.646 4.695 ( 1.078 2.416 0.000) 2.646 4.750 ( -0.637 -0.805 0.000) 1.027 4.750 ( -0.637 0.805 0.000) 1.027 5.010 ( 0.452 -1.117 0.000) 1.205 5.010 ( 0.452 1.117 0.000) 1.205 5.105 ( 2.239 -3.467 0.000) 4.127 5.105 ( 2.239 3.467 0.000) 4.127 5.693 ( -0.029 -2.611 0.000) 2.611 5.693 ( -0.029 2.611 0.000) 2.611 5.779 ( -1.617 -1.291 0.000) 2.070 5.779 ( -1.617 1.291 0.000) 2.070 5.839 ( 0.340 -0.205 0.000) 0.397 5.839 ( 0.340 0.205 0.000) 0.397 5.902 ( -1.040 -1.195 0.000) 1.584 5.902 ( -1.040 1.195 0.000) 1.584 5.972 ( 2.502 -1.991 0.000) 3.198 5.972 ( 2.502 1.991 0.000) 3.198 6.054 ( 2.420 -2.805 0.000) 3.704 6.054 ( 2.420 2.805 0.000) 3.704 6.431 ( 1.159 -4.202 0.000) 4.359 6.431 ( 1.159 4.202 0.000) 4.359 6.686 ( -1.894 -0.991 0.000) 2.137 6.686 ( -1.894 0.991 0.000) 2.137 8.910 ( 1.756 -1.603 0.000) 2.378 8.910 ( 1.756 1.603 0.000) 2.378 9.023 ( -0.568 -0.849 0.000) 1.021 9.023 ( -0.568 0.849 0.000) 1.021 9.065 ( 0.559 -0.585 0.000) 0.810 9.065 ( 0.559 0.585 0.000) 0.810 9.235 ( -4.135 -1.014 0.000) 4.257 9.235 ( -4.135 1.014 0.000) 4.257 11.592 ( 3.442 -0.934 0.000) 3.567 11.592 ( 3.442 0.934 0.000) 3.567 11.622 ( 2.579 -0.432 0.000) 2.615 11.622 ( 2.579 0.432 0.000) 2.615 11.819 ( -1.143 -2.135 0.000) 2.422 11.819 ( -1.143 2.135 0.000) 2.422 11.846 ( -1.520 -3.131 0.000) 3.480 11.846 ( -1.520 3.131 0.000) 3.480 11.898 ( 1.783 -3.249 0.000) 3.706 11.898 ( 1.783 3.249 0.000) 3.706 12.119 ( -3.445 -4.340 0.000) 5.541 12.119 ( -3.445 4.340 0.000) 5.541 18.024 ( 0.281 -1.793 0.000) 1.815 18.024 ( 0.281 1.793 0.000) 1.815 18.047 ( -0.440 -1.739 0.000) 1.794 18.047 ( -0.440 1.739 0.000) 1.794 18.787 ( 1.594 -3.011 0.000) 3.407 18.787 ( 1.594 3.011 0.000) 3.407 18.935 ( -0.684 -1.404 0.000) 1.562 18.935 ( -0.684 1.404 0.000) 1.562 19.250 ( -0.882 -1.456 0.000) 1.702 19.250 ( -0.882 1.456 0.000) 1.702 19.341 ( 1.104 -2.715 0.000) 2.931 19.341 ( 1.104 2.715 0.000) 2.931 19.597 ( 0.403 -2.770 0.000) 2.799 19.597 ( 0.403 2.770 0.000) 2.799 19.708 ( -2.108 -1.581 0.000) 2.635 19.708 ( -2.108 1.581 0.000) 2.635 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 3.054 -1.635 0.000) 3.464 0.552 ( 3.054 1.635 0.000) 3.464 0.613 ( 0.468 -1.547 0.000) 1.616 0.613 ( 0.468 1.547 0.000) 1.616 0.670 ( 0.294 -1.014 0.000) 1.055 0.670 ( 0.294 1.014 0.000) 1.055 0.719 ( -0.152 -0.965 0.000) 0.977 0.719 ( -0.152 0.965 0.000) 0.977 0.804 ( 2.350 -2.423 0.000) 3.376 0.804 ( 2.350 2.423 0.000) 3.376 0.810 ( 0.878 -0.712 0.000) 1.131 0.810 ( 0.878 0.712 0.000) 1.131 0.826 ( -0.111 -1.840 0.000) 1.843 0.826 ( -0.111 1.840 0.000) 1.843 0.864 ( -2.754 -0.389 0.000) 2.781 0.864 ( -2.754 0.389 0.000) 2.781 0.896 ( -0.069 -1.126 0.000) 1.128 0.896 ( -0.069 1.126 0.000) 1.128 0.976 ( 1.264 -1.493 0.000) 1.956 0.976 ( 1.264 1.493 0.000) 1.956 0.991 ( 0.264 -0.059 0.000) 0.271 0.991 ( 0.264 0.059 0.000) 0.271 1.016 ( -1.900 -0.447 0.000) 1.952 1.016 ( -1.900 0.447 0.000) 1.952 1.059 ( -0.446 -0.193 0.000) 0.486 1.059 ( -0.446 0.193 0.000) 0.486 1.095 ( 0.094 -0.217 0.000) 0.236 1.095 ( 0.094 0.217 0.000) 0.236 1.191 ( 1.998 -1.829 0.000) 2.709 1.191 ( 1.998 1.829 0.000) 2.709 1.231 ( -1.370 -0.708 0.000) 1.542 1.231 ( -1.370 0.708 0.000) 1.542 1.277 ( 1.924 -2.339 0.000) 3.029 1.277 ( 1.924 2.339 0.000) 3.029 1.305 ( 1.229 -1.976 0.000) 2.327 1.305 ( 1.229 1.976 0.000) 2.327 1.330 ( -1.140 -1.303 0.000) 1.731 1.330 ( -1.140 1.303 0.000) 1.731 1.344 ( -1.548 -1.753 0.000) 2.338 1.344 ( -1.548 1.753 0.000) 2.338 1.407 ( 1.064 -2.119 0.000) 2.371 1.407 ( 1.064 2.119 0.000) 2.371 1.438 ( 0.667 -0.686 0.000) 0.957 1.438 ( 0.667 0.686 0.000) 0.957 1.490 ( 2.179 -0.385 0.000) 2.212 1.490 ( 2.179 0.385 0.000) 2.212 1.543 ( -1.084 -1.627 0.000) 1.955 1.543 ( -1.084 1.627 0.000) 1.955 1.598 ( 0.396 -1.179 0.000) 1.244 1.598 ( 0.396 1.179 0.000) 1.244 1.617 ( -1.283 -0.490 0.000) 1.373 1.617 ( -1.283 0.490 0.000) 1.373 1.672 ( 0.078 -1.391 0.000) 1.394 1.672 ( 0.078 1.391 0.000) 1.394 1.704 ( -0.565 -0.968 0.000) 1.121 1.704 ( -0.565 0.968 0.000) 1.121 1.734 ( 2.093 -1.574 0.000) 2.619 1.734 ( 2.093 1.574 0.000) 2.619 1.786 ( -1.610 -0.821 0.000) 1.808 1.786 ( -1.610 0.821 0.000) 1.808 1.838 ( 1.349 -0.354 0.000) 1.395 1.838 ( 1.349 0.354 0.000) 1.395 1.883 ( 0.499 -1.772 0.000) 1.841 1.883 ( 0.499 1.772 0.000) 1.841 1.947 ( -0.369 -1.264 0.000) 1.317 1.947 ( -0.369 1.264 0.000) 1.317 1.970 ( -1.450 -0.406 0.000) 1.506 1.970 ( -1.450 0.406 0.000) 1.506 2.050 ( 0.100 -1.050 0.000) 1.055 2.050 ( 0.100 1.050 0.000) 1.055 2.069 ( -0.284 -1.208 0.000) 1.241 2.069 ( -0.284 1.208 0.000) 1.241 2.112 ( 0.878 -1.799 0.000) 2.002 2.112 ( 0.878 1.799 0.000) 2.002 2.144 ( -1.008 -0.868 0.000) 1.330 2.144 ( -1.008 0.868 0.000) 1.330 2.171 ( 0.222 -0.412 0.000) 0.468 2.171 ( 0.222 0.412 0.000) 0.468 2.203 ( -2.068 -1.654 0.000) 2.648 2.203 ( -2.068 1.654 0.000) 2.648 2.337 ( 0.188 -0.444 0.000) 0.482 2.337 ( 0.188 0.444 0.000) 0.482 2.364 ( -1.464 -0.994 0.000) 1.769 2.364 ( -1.464 0.994 0.000) 1.769 2.430 ( 0.647 -1.266 0.000) 1.422 2.430 ( 0.647 1.266 0.000) 1.422 2.439 ( -0.506 -0.800 0.000) 0.946 2.439 ( -0.506 0.800 0.000) 0.946 2.579 ( -0.467 -0.655 0.000) 0.804 2.579 ( -0.467 0.655 0.000) 0.804 2.598 ( -0.261 -1.290 0.000) 1.317 2.598 ( -0.261 1.290 0.000) 1.317 2.629 ( 0.503 -0.784 0.000) 0.931 2.629 ( 0.503 0.784 0.000) 0.931 2.650 ( 0.938 -1.470 0.000) 1.744 2.650 ( 0.938 1.470 0.000) 1.744 2.672 ( 0.657 -0.913 0.000) 1.125 2.672 ( 0.657 0.913 0.000) 1.125 2.716 ( -2.230 -1.150 0.000) 2.509 2.716 ( -2.230 1.150 0.000) 2.509 2.765 ( -0.238 -0.135 0.000) 0.273 2.765 ( -0.238 0.135 0.000) 0.273 2.786 ( 0.592 -0.833 0.000) 1.022 2.786 ( 0.592 0.833 0.000) 1.022 2.810 ( -0.653 -0.270 0.000) 0.707 2.810 ( -0.653 0.270 0.000) 0.707 2.853 ( 0.609 -0.368 0.000) 0.711 2.853 ( 0.609 0.368 0.000) 0.711 2.881 ( -0.019 -1.322 0.000) 1.323 2.881 ( -0.019 1.322 0.000) 1.323 2.913 ( -0.468 -1.192 0.000) 1.281 2.913 ( -0.468 1.192 0.000) 1.281 3.008 ( 1.273 -0.332 0.000) 1.315 3.008 ( 1.273 0.332 0.000) 1.315 3.030 ( -0.012 -0.190 0.000) 0.190 3.030 ( -0.012 0.190 0.000) 0.190 3.076 ( 0.935 -0.871 0.000) 1.278 3.076 ( 0.935 0.871 0.000) 1.278 3.110 ( 0.551 -0.563 0.000) 0.787 3.110 ( 0.551 0.563 0.000) 0.787 3.230 ( 0.681 -0.331 0.000) 0.758 3.230 ( 0.681 0.331 0.000) 0.758 3.260 ( -1.060 -0.701 0.000) 1.271 3.260 ( -1.060 0.701 0.000) 1.271 3.304 ( 0.883 -2.043 0.000) 2.226 3.304 ( 0.883 2.043 0.000) 2.226 3.405 ( -2.324 -1.404 0.000) 2.715 3.405 ( -2.324 1.404 0.000) 2.715 3.707 ( 3.340 -1.125 0.000) 3.524 3.707 ( 3.340 1.125 0.000) 3.524 3.830 ( -3.769 -0.837 0.000) 3.861 3.830 ( -3.769 0.837 0.000) 3.861 4.712 ( 0.489 -1.140 0.000) 1.241 4.712 ( 0.489 1.140 0.000) 1.241 4.741 ( -0.201 -0.446 0.000) 0.489 4.741 ( -0.201 0.446 0.000) 0.489 5.019 ( 0.313 -0.336 0.000) 0.459 5.019 ( 0.313 0.336 0.000) 0.459 5.134 ( 0.646 -1.562 0.000) 1.690 5.134 ( 0.646 1.562 0.000) 1.690 5.694 ( 0.084 -1.470 0.000) 1.472 5.694 ( 0.084 1.470 0.000) 1.472 5.755 ( -0.811 -1.152 0.000) 1.409 5.755 ( -0.811 1.152 0.000) 1.409 5.846 ( 0.406 -0.197 0.000) 0.451 5.846 ( 0.406 0.197 0.000) 0.451 5.876 ( -1.141 -0.606 0.000) 1.291 5.876 ( -1.141 0.606 0.000) 1.291 6.013 ( 1.269 -1.481 0.000) 1.950 6.013 ( 1.269 1.481 0.000) 1.950 6.085 ( 0.588 -1.884 0.000) 1.973 6.085 ( 0.588 1.884 0.000) 1.973 6.457 ( 1.070 -1.550 0.000) 1.884 6.457 ( 1.070 1.550 0.000) 1.884 6.664 ( -0.421 -0.447 0.000) 0.614 6.664 ( -0.421 0.447 0.000) 0.614 8.956 ( 2.309 -0.434 0.000) 2.350 8.956 ( 2.309 0.434 0.000) 2.350 9.018 ( 0.048 -0.284 0.000) 0.289 9.018 ( 0.048 0.284 0.000) 0.289 9.078 ( 1.224 -0.287 0.000) 1.257 9.078 ( 1.224 0.287 0.000) 1.257 9.140 ( -4.952 -0.259 0.000) 4.959 9.140 ( -4.952 0.259 0.000) 4.959 11.661 ( 2.910 -0.398 0.000) 2.937 11.661 ( 2.910 0.398 0.000) 2.937 11.675 ( 2.199 -0.549 0.000) 2.267 11.675 ( 2.199 0.549 0.000) 2.267 11.795 ( -1.104 -2.235 0.000) 2.492 11.795 ( -1.104 2.235 0.000) 2.492 11.808 ( -1.898 -2.489 0.000) 3.130 11.808 ( -1.898 2.489 0.000) 3.130 11.950 ( 3.688 -3.651 0.000) 5.190 11.950 ( 3.688 3.651 0.000) 5.190 12.036 ( -4.790 -3.404 0.000) 5.877 12.036 ( -4.790 3.404 0.000) 5.877 18.031 ( 0.341 -1.716 0.000) 1.750 18.031 ( 0.341 1.716 0.000) 1.750 18.039 ( -0.385 -1.774 0.000) 1.816 18.039 ( -0.385 1.774 0.000) 1.816 18.812 ( 0.748 -1.526 0.000) 1.700 18.812 ( 0.748 1.526 0.000) 1.700 18.922 ( -0.477 -0.654 0.000) 0.809 18.922 ( -0.477 0.654 0.000) 0.809 19.243 ( 0.014 -0.329 0.000) 0.329 19.243 ( 0.014 0.329 0.000) 0.329 19.348 ( -0.183 -1.277 0.000) 1.290 19.348 ( -0.183 1.277 0.000) 1.290 19.613 ( 1.050 -2.202 0.000) 2.439 19.613 ( 1.050 2.202 0.000) 2.439 19.669 ( -1.590 -1.826 0.000) 2.422 19.669 ( -1.590 1.826 0.000) 2.422 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 0.000 0.000 11.317) 11.317 0.263 ( 0.000 0.000 13.370) 13.370 0.427 ( 0.000 0.000 20.201) 20.201 0.504 ( 0.000 0.000 -2.221) 2.221 0.625 ( 0.000 0.000 -2.886) 2.886 0.681 ( 0.000 0.000 -0.299) 0.299 0.698 ( 0.000 0.000 3.556) 3.556 0.728 ( 0.000 0.000 -1.295) 1.295 0.747 ( 0.000 0.000 -0.320) 0.320 0.777 ( 0.000 0.000 -0.052) 0.052 0.792 ( 0.000 0.000 1.633) 1.633 0.814 ( 0.000 0.000 3.436) 3.436 0.827 ( 0.000 0.000 -1.342) 1.342 0.844 ( 0.000 0.000 -0.766) 0.766 0.873 ( 0.000 0.000 1.979) 1.979 0.904 ( 0.000 0.000 -1.066) 1.066 0.913 ( 0.000 0.000 3.467) 3.467 0.945 ( 0.000 0.000 1.824) 1.824 0.946 ( 0.000 0.000 -2.264) 2.264 0.983 ( 0.000 0.000 -0.658) 0.658 1.000 ( 0.000 0.000 0.327) 0.327 1.019 ( 0.000 0.000 0.472) 0.472 1.027 ( 0.000 0.000 1.867) 1.867 1.060 ( 0.000 0.000 0.655) 0.655 1.097 ( 0.000 0.000 -0.706) 0.706 1.102 ( 0.000 0.000 -3.111) 3.111 1.107 ( 0.000 0.000 -1.832) 1.832 1.133 ( 0.000 0.000 0.140) 0.140 1.135 ( 0.000 0.000 -0.520) 0.520 1.153 ( 0.000 0.000 -2.551) 2.551 1.179 ( 0.000 0.000 1.566) 1.566 1.192 ( 0.000 0.000 -0.588) 0.588 1.208 ( 0.000 0.000 0.193) 0.193 1.226 ( 0.000 0.000 -0.375) 0.375 1.256 ( 0.000 0.000 1.123) 1.123 1.275 ( 0.000 0.000 -1.431) 1.431 1.315 ( 0.000 0.000 1.205) 1.205 1.323 ( 0.000 0.000 0.119) 0.119 1.337 ( 0.000 0.000 1.092) 1.092 1.392 ( 0.000 0.000 -2.686) 2.686 1.407 ( 0.000 0.000 -0.357) 0.357 1.409 ( 0.000 0.000 -2.858) 2.858 1.471 ( 0.000 0.000 0.905) 0.905 1.476 ( 0.000 0.000 -1.707) 1.707 1.480 ( 0.000 0.000 -2.795) 2.795 1.501 ( 0.000 0.000 -0.768) 0.768 1.543 ( 0.000 0.000 -0.756) 0.756 1.548 ( 0.000 0.000 -0.268) 0.268 1.594 ( 0.000 0.000 0.442) 0.442 1.606 ( 0.000 0.000 -0.929) 0.929 1.619 ( 0.000 0.000 -0.632) 0.632 1.619 ( 0.000 0.000 0.135) 0.135 1.660 ( 0.000 0.000 -0.479) 0.479 1.679 ( 0.000 0.000 -0.756) 0.756 1.695 ( 0.000 0.000 -0.867) 0.867 1.695 ( 0.000 0.000 -0.783) 0.783 1.713 ( 0.000 0.000 0.827) 0.827 1.728 ( 0.000 0.000 0.851) 0.851 1.742 ( 0.000 0.000 -0.171) 0.171 1.750 ( 0.000 0.000 -0.089) 0.089 1.794 ( 0.000 0.000 1.669) 1.669 1.826 ( 0.000 0.000 1.027) 1.027 1.850 ( 0.000 0.000 2.138) 2.138 1.908 ( 0.000 0.000 -0.635) 0.635 1.955 ( 0.000 0.000 -0.232) 0.232 1.961 ( 0.000 0.000 0.109) 0.109 1.981 ( 0.000 0.000 -0.695) 0.695 2.016 ( 0.000 0.000 -0.458) 0.458 2.038 ( 0.000 0.000 1.699) 1.699 2.074 ( 0.000 0.000 1.760) 1.760 2.082 ( 0.000 0.000 -0.898) 0.898 2.090 ( 0.000 0.000 -2.048) 2.048 2.120 ( 0.000 0.000 0.310) 0.310 2.127 ( 0.000 0.000 1.113) 1.113 2.136 ( 0.000 0.000 -0.475) 0.475 2.180 ( 0.000 0.000 -0.941) 0.941 2.191 ( 0.000 0.000 0.214) 0.214 2.209 ( 0.000 0.000 2.521) 2.521 2.266 ( 0.000 0.000 -0.932) 0.932 2.291 ( 0.000 0.000 0.787) 0.787 2.314 ( 0.000 0.000 -3.415) 3.415 2.339 ( 0.000 0.000 0.498) 0.498 2.364 ( 0.000 0.000 -0.358) 0.358 2.407 ( 0.000 0.000 0.392) 0.392 2.441 ( 0.000 0.000 0.716) 0.716 2.461 ( 0.000 0.000 -3.019) 3.019 2.490 ( 0.000 0.000 -1.632) 1.632 2.506 ( 0.000 0.000 -0.320) 0.320 2.548 ( 0.000 0.000 -0.854) 0.854 2.550 ( 0.000 0.000 -0.277) 0.277 2.563 ( 0.000 0.000 -0.339) 0.339 2.591 ( 0.000 0.000 -1.822) 1.822 2.628 ( 0.000 0.000 -0.522) 0.522 2.631 ( 0.000 0.000 2.154) 2.154 2.655 ( 0.000 0.000 -0.585) 0.585 2.679 ( 0.000 0.000 0.310) 0.310 2.681 ( 0.000 0.000 0.166) 0.166 2.701 ( 0.000 0.000 1.199) 1.199 2.704 ( 0.000 0.000 0.784) 0.784 2.724 ( 0.000 0.000 -1.622) 1.622 2.748 ( 0.000 0.000 -1.035) 1.035 2.749 ( 0.000 0.000 -0.784) 0.784 2.765 ( 0.000 0.000 -0.890) 0.890 2.773 ( 0.000 0.000 -0.155) 0.155 2.811 ( 0.000 0.000 0.906) 0.906 2.815 ( 0.000 0.000 -0.367) 0.367 2.850 ( 0.000 0.000 1.893) 1.893 2.861 ( 0.000 0.000 -0.313) 0.313 2.874 ( 0.000 0.000 1.434) 1.434 2.901 ( 0.000 0.000 0.403) 0.403 2.925 ( 0.000 0.000 0.475) 0.475 2.955 ( 0.000 0.000 0.610) 0.610 2.959 ( 0.000 0.000 1.518) 1.518 2.972 ( 0.000 0.000 0.061) 0.061 2.981 ( 0.000 0.000 -0.181) 0.181 3.005 ( 0.000 0.000 -0.042) 0.042 3.048 ( 0.000 0.000 1.882) 1.882 3.078 ( 0.000 0.000 0.104) 0.104 3.083 ( 0.000 0.000 -0.634) 0.634 3.094 ( 0.000 0.000 -1.200) 1.200 3.192 ( 0.000 0.000 0.201) 0.201 3.212 ( 0.000 0.000 -0.608) 0.608 3.220 ( 0.000 0.000 1.576) 1.576 3.270 ( 0.000 0.000 2.801) 2.801 3.294 ( 0.000 0.000 -2.031) 2.031 3.361 ( 0.000 0.000 -1.116) 1.116 3.486 ( 0.000 0.000 1.495) 1.495 3.506 ( 0.000 0.000 0.536) 0.536 3.615 ( 0.000 0.000 -0.738) 0.738 3.622 ( 0.000 0.000 -0.775) 0.775 3.948 ( 0.000 0.000 0.352) 0.352 3.966 ( 0.000 0.000 -0.292) 0.292 4.626 ( 0.000 0.000 0.318) 0.318 4.677 ( 0.000 0.000 -2.576) 2.576 4.797 ( 0.000 0.000 2.672) 2.672 4.863 ( 0.000 0.000 -1.048) 1.048 4.984 ( 0.000 0.000 1.409) 1.409 5.027 ( 0.000 0.000 -0.400) 0.400 5.180 ( 0.000 0.000 1.016) 1.016 5.226 ( 0.000 0.000 -0.707) 0.707 5.598 ( 0.000 0.000 0.693) 0.693 5.611 ( 0.000 0.000 -0.088) 0.088 5.748 ( 0.000 0.000 1.123) 1.123 5.792 ( 0.000 0.000 -0.660) 0.660 5.821 ( 0.000 0.000 0.366) 0.366 5.836 ( 0.000 0.000 -0.364) 0.364 5.864 ( 0.000 0.000 -0.317) 0.317 5.876 ( 0.000 0.000 1.974) 1.974 5.908 ( 0.000 0.000 -2.884) 2.884 6.029 ( 0.000 0.000 -4.034) 4.034 6.138 ( 0.000 0.000 6.602) 6.602 6.223 ( 0.000 0.000 0.882) 0.882 6.331 ( 0.000 0.000 0.015) 0.015 6.444 ( 0.000 0.000 -3.805) 3.805 6.561 ( 0.000 0.000 4.638) 4.638 6.806 ( 0.000 0.000 -5.315) 5.315 8.866 ( 0.000 0.000 1.936) 1.936 8.934 ( 0.000 0.000 -0.920) 0.920 9.013 ( 0.000 0.000 0.206) 0.206 9.031 ( 0.000 0.000 -0.621) 0.621 9.040 ( 0.000 0.000 1.249) 1.249 9.073 ( 0.000 0.000 -0.059) 0.059 9.260 ( 0.000 0.000 0.307) 0.307 9.293 ( 0.000 0.000 -1.117) 1.117 11.521 ( 0.000 0.000 0.992) 0.992 11.578 ( 0.000 0.000 -1.359) 1.359 11.604 ( 0.000 0.000 1.027) 1.027 11.669 ( 0.000 0.000 -1.551) 1.551 11.721 ( 0.000 0.000 0.323) 0.323 11.751 ( 0.000 0.000 -1.750) 1.750 11.865 ( 0.000 0.000 2.787) 2.787 11.883 ( 0.000 0.000 0.413) 0.413 11.931 ( 0.000 0.000 -2.244) 2.244 11.935 ( 0.000 0.000 -0.866) 0.866 12.072 ( 0.000 0.000 2.642) 2.642 12.144 ( 0.000 0.000 -0.948) 0.948 17.971 ( 0.000 0.000 0.251) 0.251 17.975 ( 0.000 0.000 0.124) 0.124 18.062 ( 0.000 0.000 0.351) 0.351 18.085 ( 0.000 0.000 -0.574) 0.574 18.714 ( 0.000 0.000 1.219) 1.219 18.789 ( 0.000 0.000 -2.418) 2.418 18.882 ( 0.000 0.000 2.482) 2.482 18.973 ( 0.000 0.000 -1.814) 1.814 19.187 ( 0.000 0.000 0.128) 0.128 19.199 ( 0.000 0.000 -0.585) 0.585 19.386 ( 0.000 0.000 3.794) 3.794 19.507 ( 0.000 0.000 -1.098) 1.098 19.612 ( 0.000 0.000 -0.983) 0.983 19.619 ( 0.000 0.000 -1.228) 1.228 19.700 ( 0.000 0.000 3.566) 3.566 19.849 ( 0.000 0.000 -2.964) 2.964 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 8.885 0.000 6.903) 11.251 0.349 ( 8.493 0.000 8.474) 11.998 0.531 ( 2.705 0.000 -0.967) 2.872 0.573 ( 8.934 0.000 6.865) 11.267 0.641 ( 1.726 0.000 -2.001) 2.643 0.686 ( 0.384 0.000 -0.283) 0.477 0.696 ( 0.040 0.000 2.257) 2.257 0.742 ( 1.638 0.000 -0.743) 1.799 0.753 ( -1.108 0.000 -0.058) 1.109 0.768 ( 0.272 0.000 1.242) 1.272 0.787 ( -0.070 0.000 1.909) 1.910 0.810 ( 0.903 0.000 1.922) 2.124 0.835 ( 0.119 0.000 -1.087) 1.094 0.842 ( -1.344 0.000 1.503) 2.017 0.880 ( 1.595 0.000 2.420) 2.898 0.882 ( -1.179 0.000 -0.212) 1.198 0.910 ( -0.226 0.000 0.203) 0.304 0.935 ( -0.523 0.000 -0.117) 0.536 0.948 ( -0.641 0.000 -0.880) 1.089 0.973 ( -0.931 0.000 0.454) 1.036 0.989 ( -0.670 0.000 -0.878) 1.105 1.014 ( -1.427 0.000 0.554) 1.531 1.041 ( -1.250 0.000 0.095) 1.254 1.047 ( 0.696 0.000 1.988) 2.106 1.075 ( -0.986 0.000 -0.448) 1.083 1.088 ( -1.861 0.000 -0.681) 1.981 1.091 ( -1.635 0.000 -0.751) 1.799 1.125 ( 0.641 0.000 -0.345) 0.728 1.143 ( -1.474 0.000 -0.776) 1.666 1.152 ( -0.124 0.000 -0.007) 0.124 1.174 ( -0.208 0.000 -0.297) 0.363 1.187 ( 1.610 0.000 -0.047) 1.610 1.211 ( -0.798 0.000 0.747) 1.093 1.235 ( 0.649 0.000 0.746) 0.989 1.264 ( 1.798 0.000 -2.788) 3.317 1.268 ( -0.196 0.000 0.123) 0.232 1.314 ( -0.466 0.000 0.501) 0.684 1.332 ( 0.395 0.000 0.608) 0.725 1.354 ( 1.810 0.000 0.897) 2.020 1.399 ( 0.634 0.000 -1.127) 1.293 1.413 ( 2.013 0.000 -3.378) 3.932 1.445 ( 1.989 0.000 0.344) 2.019 1.452 ( -2.623 0.000 -0.758) 2.731 1.481 ( 0.751 0.000 -1.334) 1.531 1.489 ( 1.609 0.000 0.962) 1.875 1.507 ( -0.064 0.000 0.318) 0.324 1.534 ( -1.457 0.000 0.357) 1.500 1.545 ( -0.349 0.000 0.143) 0.377 1.582 ( -0.637 0.000 0.267) 0.690 1.584 ( 0.866 0.000 -0.413) 0.959 1.616 ( -0.119 0.000 0.464) 0.479 1.644 ( -0.387 0.000 -1.277) 1.334 1.658 ( -0.250 0.000 -0.887) 0.922 1.666 ( -0.527 0.000 -0.161) 0.551 1.676 ( -0.025 0.000 0.097) 0.100 1.711 ( -0.106 0.000 0.090) 0.139 1.714 ( 1.445 0.000 -1.936) 2.416 1.731 ( 0.366 0.000 -0.542) 0.654 1.759 ( 0.590 0.000 1.108) 1.255 1.791 ( 1.622 0.000 0.860) 1.836 1.797 ( 0.681 0.000 1.248) 1.422 1.833 ( 0.451 0.000 -0.832) 0.946 1.855 ( 1.159 0.000 1.915) 2.238 1.916 ( 0.028 0.000 -1.233) 1.234 1.947 ( -0.886 0.000 -0.810) 1.200 1.956 ( -0.733 0.000 -0.674) 0.996 1.982 ( 0.380 0.000 -0.349) 0.516 1.994 ( -0.755 0.000 -0.395) 0.852 2.017 ( -2.307 0.000 0.470) 2.355 2.049 ( -1.809 0.000 1.715) 2.493 2.086 ( -0.792 0.000 -1.632) 1.814 2.100 ( -0.248 0.000 1.786) 1.803 2.104 ( -0.310 0.000 0.722) 0.786 2.121 ( -0.160 0.000 0.541) 0.564 2.140 ( 0.383 0.000 -1.579) 1.625 2.157 ( -1.384 0.000 -1.524) 2.059 2.189 ( -1.447 0.000 0.276) 1.473 2.202 ( -0.654 0.000 -0.338) 0.736 2.275 ( 0.136 0.000 1.682) 1.687 2.290 ( 1.176 0.000 -0.143) 1.185 2.313 ( -0.889 0.000 -0.756) 1.167 2.351 ( 0.786 0.000 0.632) 1.009 2.367 ( 0.510 0.000 -1.807) 1.877 2.406 ( -0.262 0.000 -0.079) 0.274 2.424 ( -0.200 0.000 0.901) 0.923 2.471 ( -0.794 0.000 -0.657) 1.031 2.486 ( -0.078 0.000 -2.538) 2.539 2.511 ( -0.113 0.000 -0.467) 0.480 2.532 ( -1.305 0.000 -0.797) 1.529 2.545 ( -0.527 0.000 -0.210) 0.567 2.555 ( -0.159 0.000 -0.213) 0.266 2.588 ( -0.495 0.000 -0.965) 1.085 2.605 ( -1.010 0.000 0.704) 1.231 2.636 ( -0.215 0.000 -0.757) 0.787 2.643 ( -1.458 0.000 -1.047) 1.795 2.652 ( -1.682 0.000 -0.586) 1.781 2.669 ( -0.873 0.000 0.289) 0.920 2.696 ( 1.128 0.000 1.483) 1.863 2.712 ( -0.700 0.000 -0.456) 0.836 2.722 ( 0.387 0.000 0.892) 0.973 2.746 ( 0.793 0.000 -0.249) 0.831 2.756 ( 0.148 0.000 -0.556) 0.576 2.780 ( 0.824 0.000 -0.966) 1.270 2.793 ( 0.916 0.000 0.240) 0.947 2.802 ( 0.359 0.000 0.806) 0.882 2.836 ( 1.014 0.000 0.099) 1.019 2.852 ( -0.372 0.000 0.547) 0.662 2.864 ( -0.717 0.000 2.139) 2.257 2.871 ( 0.749 0.000 0.972) 1.227 2.895 ( -0.954 0.000 0.404) 1.036 2.926 ( 0.172 0.000 1.742) 1.751 2.956 ( 1.405 0.000 0.398) 1.461 2.979 ( 1.456 0.000 -0.394) 1.508 2.990 ( 0.828 0.000 0.113) 0.836 3.008 ( 1.343 0.000 0.432) 1.411 3.012 ( 2.427 0.000 -0.551) 2.489 3.044 ( -0.260 0.000 1.361) 1.386 3.071 ( -0.336 0.000 0.133) 0.361 3.091 ( 0.456 0.000 -1.096) 1.187 3.098 ( 0.261 0.000 -0.830) 0.870 3.199 ( 0.729 0.000 0.264) 0.775 3.218 ( 0.430 0.000 -0.244) 0.495 3.220 ( 0.017 0.000 0.806) 0.806 3.273 ( -0.067 0.000 1.943) 1.944 3.284 ( -0.722 0.000 -1.076) 1.296 3.364 ( 0.425 0.000 -1.161) 1.236 3.437 ( -3.764 0.000 1.369) 4.006 3.489 ( -2.774 0.000 -0.595) 2.837 3.629 ( 2.127 0.000 -0.037) 2.127 3.660 ( 3.435 0.000 -1.268) 3.661 3.901 ( -4.469 0.000 0.470) 4.494 3.924 ( -3.881 0.000 -0.447) 3.907 4.639 ( 1.330 0.000 0.235) 1.350 4.686 ( 0.597 0.000 -2.058) 2.143 4.787 ( -1.181 0.000 1.719) 2.086 4.824 ( -2.683 0.000 0.379) 2.709 4.999 ( 1.335 0.000 0.775) 1.543 5.022 ( -0.105 0.000 -0.213) 0.237 5.107 ( -1.115 0.000 3.954) 4.108 5.252 ( -1.960 0.000 -4.025) 4.477 5.598 ( 0.083 0.000 0.555) 0.561 5.610 ( -0.145 0.000 -0.123) 0.190 5.748 ( 0.037 0.000 0.598) 0.599 5.780 ( -0.731 0.000 -0.638) 0.971 5.814 ( 0.093 0.000 -1.052) 1.056 5.822 ( 0.091 0.000 -1.614) 1.616 5.853 ( -0.475 0.000 1.190) 1.281 5.920 ( 1.773 0.000 -1.113) 2.093 5.939 ( 1.129 0.000 -0.033) 1.129 5.974 ( -3.793 0.000 -2.030) 4.302 6.196 ( 4.197 0.000 3.648) 5.560 6.249 ( 2.548 0.000 0.687) 2.639 6.343 ( 0.814 0.000 0.011) 0.814 6.347 ( -3.801 0.000 2.892) 4.776 6.659 ( 4.135 0.000 -0.563) 4.174 6.808 ( -0.309 0.000 -3.611) 3.624 8.891 ( 2.859 0.000 1.386) 3.177 8.943 ( 1.044 0.000 -0.612) 1.210 9.011 ( -0.199 0.000 0.211) 0.290 9.027 ( -0.342 0.000 -0.576) 0.670 9.050 ( 1.078 0.000 0.796) 1.340 9.072 ( -0.087 0.000 0.082) 0.119 9.224 ( -3.447 0.000 0.355) 3.465 9.255 ( -3.930 0.000 -0.907) 4.033 11.568 ( 3.586 0.000 -0.612) 3.638 11.610 ( 2.986 0.000 -1.537) 3.358 11.622 ( 1.828 0.000 0.891) 2.034 11.676 ( 0.874 0.000 -0.243) 0.907 11.725 ( 0.200 0.000 0.024) 0.202 11.744 ( -0.578 0.000 -0.585) 0.822 11.831 ( -1.320 0.000 2.643) 2.954 11.885 ( -0.547 0.000 1.001) 1.141 11.917 ( -0.448 0.000 -2.269) 2.313 11.970 ( 0.767 0.000 -2.269) 2.395 12.055 ( -1.423 0.000 2.757) 3.102 12.126 ( -1.823 0.000 -0.888) 2.028 17.972 ( 0.108 0.000 0.198) 0.226 17.975 ( 0.006 0.000 0.125) 0.125 18.065 ( 0.299 0.000 0.283) 0.412 18.082 ( -0.187 0.000 -0.274) 0.332 18.727 ( 1.250 0.000 1.084) 1.654 18.807 ( -0.098 0.000 -2.386) 2.388 18.917 ( 2.469 0.000 -3.000) 3.885 18.965 ( -0.704 0.000 -2.024) 2.143 19.190 ( 0.359 0.000 -0.196) 0.409 19.203 ( 0.262 0.000 -1.097) 1.128 19.370 ( -0.879 0.000 4.579) 4.663 19.497 ( -4.305 0.000 0.903) 4.399 19.541 ( -0.260 0.000 2.462) 2.476 19.615 ( -0.770 0.000 -0.991) 1.255 19.727 ( 1.263 0.000 1.365) 1.859 19.801 ( -2.617 0.000 0.742) 2.720 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 7.486 0.000 3.025) 8.074 0.525 ( 7.704 0.000 3.807) 8.593 0.592 ( 2.697 0.000 1.839) 3.265 0.635 ( -1.123 0.000 -0.028) 1.123 0.671 ( 0.391 0.000 -1.996) 2.034 0.681 ( -0.690 0.000 -0.294) 0.750 0.703 ( 0.059 0.000 -0.214) 0.222 0.721 ( -1.985 0.000 0.194) 1.995 0.756 ( 0.092 0.000 1.439) 1.442 0.777 ( 1.090 0.000 1.058) 1.520 0.786 ( -1.984 0.000 2.266) 3.012 0.811 ( -0.945 0.000 -0.620) 1.130 0.832 ( 0.963 0.000 1.045) 1.421 0.853 ( -0.355 0.000 -1.372) 1.417 0.872 ( 2.546 0.000 -0.364) 2.572 0.894 ( 0.104 0.000 -0.400) 0.413 0.904 ( -0.467 0.000 -0.409) 0.621 0.920 ( -0.346 0.000 0.066) 0.352 0.939 ( -1.481 0.000 -0.971) 1.771 0.958 ( -3.507 0.000 0.523) 3.546 0.988 ( 1.024 0.000 -0.751) 1.270 0.996 ( 1.066 0.000 -0.374) 1.130 1.018 ( -0.474 0.000 -0.765) 0.900 1.029 ( -2.537 0.000 0.071) 2.538 1.052 ( 0.400 0.000 0.461) 0.610 1.064 ( -0.617 0.000 -0.048) 0.619 1.096 ( 1.758 0.000 1.024) 2.034 1.116 ( -0.666 0.000 0.225) 0.703 1.133 ( 0.543 0.000 0.325) 0.632 1.146 ( -0.532 0.000 0.897) 1.043 1.176 ( 1.091 0.000 1.508) 1.861 1.200 ( -0.483 0.000 1.407) 1.487 1.231 ( 1.974 0.000 -0.517) 2.040 1.250 ( 0.100 0.000 -1.756) 1.759 1.272 ( 1.570 0.000 -2.423) 2.888 1.298 ( -0.922 0.000 -2.223) 2.407 1.315 ( -0.918 0.000 1.584) 1.831 1.324 ( 1.242 0.000 2.685) 2.958 1.378 ( -2.083 0.000 1.212) 2.410 1.390 ( 1.497 0.000 0.486) 1.574 1.403 ( -1.234 0.000 0.999) 1.588 1.432 ( -1.054 0.000 -1.271) 1.651 1.473 ( 0.341 0.000 -0.623) 0.711 1.482 ( -0.805 0.000 -0.662) 1.042 1.512 ( 1.135 0.000 1.411) 1.810 1.526 ( 0.542 0.000 0.843) 1.003 1.534 ( 2.069 0.000 0.513) 2.132 1.569 ( 3.225 0.000 0.260) 3.236 1.580 ( 0.199 0.000 -0.759) 0.784 1.592 ( 0.091 0.000 -0.581) 0.589 1.619 ( -0.207 0.000 0.416) 0.464 1.630 ( -0.672 0.000 -0.643) 0.930 1.654 ( -0.364 0.000 1.054) 1.115 1.662 ( 1.792 0.000 0.335) 1.823 1.679 ( -0.763 0.000 1.906) 2.053 1.716 ( -1.594 0.000 1.621) 2.273 1.721 ( 0.681 0.000 -1.056) 1.257 1.744 ( -1.582 0.000 0.685) 1.724 1.758 ( 2.054 0.000 -1.737) 2.690 1.793 ( -1.574 0.000 -0.469) 1.643 1.816 ( 2.090 0.000 0.008) 2.090 1.855 ( 0.435 0.000 -1.689) 1.744 1.872 ( 1.001 0.000 0.154) 1.013 1.911 ( -1.480 0.000 -0.479) 1.555 1.932 ( 0.920 0.000 -1.426) 1.697 1.943 ( -0.010 0.000 -0.929) 0.929 1.954 ( -2.073 0.000 -0.891) 2.257 1.983 ( -2.551 0.000 -0.910) 2.709 2.013 ( 1.773 0.000 0.356) 1.808 2.024 ( 0.330 0.000 1.135) 1.182 2.061 ( -0.778 0.000 -0.285) 0.828 2.079 ( -1.730 0.000 -0.768) 1.893 2.108 ( 0.157 0.000 0.362) 0.395 2.120 ( -0.555 0.000 0.179) 0.583 2.138 ( -0.100 0.000 -2.770) 2.772 2.148 ( 0.686 0.000 -0.583) 0.900 2.154 ( -1.649 0.000 -0.372) 1.690 2.175 ( -1.886 0.000 1.402) 2.350 2.285 ( 0.541 0.000 -0.102) 0.550 2.300 ( -0.577 0.000 1.317) 1.438 2.321 ( 2.714 0.000 1.331) 3.022 2.360 ( 0.247 0.000 1.359) 1.381 2.365 ( -0.288 0.000 0.305) 0.420 2.409 ( -2.503 0.000 -1.026) 2.705 2.432 ( 2.256 0.000 -0.760) 2.381 2.454 ( 0.508 0.000 0.745) 0.902 2.469 ( -1.495 0.000 -1.085) 1.847 2.490 ( -2.136 0.000 0.240) 2.149 2.514 ( 0.070 0.000 -0.823) 0.825 2.528 ( -0.927 0.000 -1.763) 1.992 2.571 ( 1.178 0.000 -0.002) 1.178 2.586 ( 0.029 0.000 -0.060) 0.067 2.597 ( 0.032 0.000 -0.561) 0.562 2.611 ( -1.627 0.000 -1.206) 2.025 2.616 ( -0.110 0.000 -1.026) 1.032 2.633 ( -1.236 0.000 -0.179) 1.249 2.675 ( 0.953 0.000 0.285) 0.995 2.693 ( -0.851 0.000 -0.032) 0.851 2.719 ( 0.958 0.000 0.843) 1.276 2.730 ( -0.249 0.000 0.092) 0.266 2.764 ( 1.011 0.000 0.540) 1.146 2.769 ( 0.953 0.000 0.741) 1.207 2.794 ( 0.194 0.000 0.338) 0.390 2.796 ( 1.095 0.000 0.753) 1.329 2.814 ( -0.196 0.000 0.950) 0.970 2.829 ( -1.866 0.000 0.072) 1.867 2.848 ( 0.352 0.000 0.058) 0.357 2.853 ( -0.312 0.000 1.293) 1.330 2.874 ( -0.133 0.000 1.007) 1.016 2.880 ( -0.459 0.000 2.136) 2.185 2.944 ( 1.297 0.000 1.720) 2.155 2.965 ( -0.681 0.000 1.280) 1.450 3.002 ( 1.148 0.000 -0.758) 1.376 3.012 ( 0.380 0.000 0.015) 0.380 3.039 ( 1.142 0.000 0.500) 1.246 3.050 ( 1.778 0.000 -0.867) 1.978 3.052 ( 0.217 0.000 0.034) 0.220 3.072 ( 0.361 0.000 0.194) 0.410 3.093 ( 0.166 0.000 -1.912) 1.920 3.104 ( -0.003 0.000 -0.989) 0.989 3.215 ( 0.598 0.000 0.316) 0.676 3.219 ( 0.066 0.000 0.321) 0.328 3.227 ( 0.510 0.000 -0.577) 0.770 3.248 ( -1.640 0.000 -1.017) 1.929 3.298 ( 1.786 0.000 2.187) 2.824 3.351 ( -3.465 0.000 1.199) 3.667 3.389 ( 1.147 0.000 -0.716) 1.353 3.431 ( -2.872 0.000 -1.175) 3.103 3.688 ( 3.947 0.000 -0.006) 3.947 3.730 ( 2.614 0.000 -2.128) 3.371 3.807 ( -3.771 0.000 0.969) 3.894 3.840 ( -4.375 0.000 -0.695) 4.430 4.670 ( 1.615 0.000 0.167) 1.624 4.691 ( -0.350 0.000 -0.409) 0.538 4.767 ( -0.223 0.000 -0.666) 0.702 4.784 ( -1.627 0.000 -0.943) 1.881 5.020 ( 0.645 0.000 0.055) 0.647 5.024 ( 0.096 0.000 -0.123) 0.156 5.124 ( 2.331 0.000 0.571) 2.400 5.186 ( -3.910 0.000 -2.202) 4.487 5.601 ( 0.238 0.000 0.388) 0.455 5.606 ( -0.259 0.000 0.108) 0.281 5.752 ( 0.454 0.000 -0.231) 0.510 5.766 ( -0.841 0.000 -0.689) 1.088 5.824 ( 0.783 0.000 -0.797) 1.117 5.840 ( -0.858 0.000 0.221) 0.886 5.843 ( 2.058 0.000 -2.063) 2.914 5.896 ( -3.358 0.000 -1.613) 3.725 5.944 ( 0.680 0.000 -0.377) 0.778 5.951 ( -0.224 0.000 0.244) 0.332 6.260 ( 2.206 0.000 2.421) 3.275 6.290 ( -0.818 0.000 1.596) 1.794 6.317 ( 2.199 0.000 1.543) 2.686 6.350 ( -0.486 0.000 0.286) 0.564 6.725 ( 3.284 0.000 0.418) 3.311 6.782 ( -2.379 0.000 -0.922) 2.552 8.965 ( 4.034 0.000 0.198) 4.039 8.973 ( 1.938 0.000 -0.046) 1.938 9.003 ( -0.840 0.000 0.163) 0.855 9.013 ( -1.273 0.000 -0.279) 1.303 9.076 ( 1.575 0.000 0.545) 1.667 9.089 ( 2.560 0.000 -0.125) 2.563 9.144 ( -4.620 0.000 0.329) 4.632 9.161 ( -4.990 0.000 -0.345) 5.002 11.631 ( 2.543 0.000 -0.743) 2.649 11.650 ( 0.750 0.000 -0.596) 0.958 11.671 ( 2.318 0.000 -0.909) 2.490 11.697 ( 0.355 0.000 -0.672) 0.760 11.724 ( 0.397 0.000 0.724) 0.826 11.737 ( -0.242 0.000 0.728) 0.767 11.824 ( 0.506 0.000 0.342) 0.611 11.854 ( -2.314 0.000 -0.534) 2.375 11.922 ( 1.214 0.000 0.642) 1.373 11.958 ( -1.930 0.000 -0.032) 1.931 12.044 ( 0.901 0.000 1.067) 1.397 12.081 ( -2.499 0.000 -0.489) 2.547 17.974 ( 0.081 0.000 0.126) 0.149 17.975 ( -0.014 0.000 0.115) 0.116 18.072 ( 0.374 0.000 0.139) 0.399 18.078 ( -0.251 0.000 -0.070) 0.261 18.756 ( 1.736 0.000 0.588) 1.833 18.788 ( -1.503 0.000 -0.401) 1.555 18.943 ( 0.540 0.000 -3.633) 3.673 18.952 ( -0.538 0.000 -2.795) 2.846 19.199 ( 0.432 0.000 -1.136) 1.215 19.205 ( -0.135 0.000 -1.677) 1.683 19.371 ( 1.107 0.000 4.484) 4.619 19.413 ( -3.352 0.000 4.029) 5.241 19.566 ( 1.659 0.000 0.409) 1.709 19.595 ( -1.288 0.000 -0.169) 1.299 19.744 ( 0.836 0.000 0.558) 1.005 19.765 ( -1.366 0.000 0.613) 1.497 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 0.000 8.264 8.691) 11.993 0.370 ( 0.000 8.909 9.238) 12.834 0.538 ( 0.000 4.168 4.673) 6.262 0.601 ( 0.000 8.143 0.836) 8.186 0.635 ( 0.000 1.563 -0.425) 1.620 0.666 ( 0.000 0.307 0.113) 0.327 0.696 ( 0.000 -0.578 1.766) 1.858 0.722 ( 0.000 -0.819 1.878) 2.049 0.749 ( 0.000 0.122 0.255) 0.283 0.764 ( 0.000 -1.544 0.963) 1.819 0.785 ( 0.000 -1.043 0.622) 1.214 0.809 ( 0.000 0.137 2.340) 2.344 0.827 ( 0.000 -1.642 0.640) 1.762 0.839 ( 0.000 0.038 -0.371) 0.372 0.861 ( 0.000 -0.081 -0.322) 0.332 0.881 ( 0.000 0.939 -0.654) 1.144 0.912 ( 0.000 -0.185 2.413) 2.420 0.947 ( 0.000 0.444 -0.368) 0.577 0.959 ( 0.000 1.024 1.490) 1.808 0.984 ( 0.000 -0.988 0.606) 1.159 0.994 ( 0.000 0.469 -0.919) 1.032 1.009 ( 0.000 -1.872 -0.375) 1.910 1.029 ( 0.000 -0.228 0.789) 0.821 1.046 ( 0.000 -1.423 -0.644) 1.562 1.064 ( 0.000 -1.153 -0.110) 1.158 1.092 ( 0.000 -0.611 -0.176) 0.636 1.109 ( 0.000 -0.942 0.065) 0.944 1.111 ( 0.000 0.233 0.026) 0.235 1.164 ( 0.000 0.979 -0.572) 1.134 1.175 ( 0.000 1.929 -1.059) 2.201 1.189 ( 0.000 1.143 -0.523) 1.257 1.222 ( 0.000 1.869 -0.488) 1.932 1.233 ( 0.000 0.366 -1.762) 1.800 1.246 ( 0.000 -0.176 -0.549) 0.577 1.266 ( 0.000 0.616 -0.242) 0.662 1.278 ( 0.000 0.000 -0.826) 0.826 1.288 ( 0.000 -0.489 -0.120) 0.503 1.313 ( 0.000 -0.417 -1.488) 1.545 1.333 ( 0.000 0.297 0.830) 0.881 1.368 ( 0.000 -1.114 -0.643) 1.286 1.405 ( 0.000 -0.707 0.749) 1.030 1.415 ( 0.000 -0.426 -0.985) 1.073 1.434 ( 0.000 -0.268 -0.919) 0.957 1.471 ( 0.000 -0.707 -0.876) 1.126 1.487 ( 0.000 0.519 -0.687) 0.861 1.512 ( 0.000 -0.836 1.315) 1.558 1.523 ( 0.000 -1.152 -0.461) 1.241 1.552 ( 0.000 -1.528 -1.064) 1.862 1.584 ( 0.000 -0.348 0.018) 0.348 1.601 ( 0.000 -0.664 -1.761) 1.882 1.607 ( 0.000 0.924 1.336) 1.624 1.629 ( 0.000 0.993 0.442) 1.087 1.651 ( 0.000 -0.105 -0.524) 0.534 1.665 ( 0.000 -1.657 0.808) 1.844 1.692 ( 0.000 -0.727 0.145) 0.741 1.715 ( 0.000 -0.088 -0.083) 0.121 1.719 ( 0.000 1.372 -1.333) 1.913 1.736 ( 0.000 1.263 -1.732) 2.144 1.741 ( 0.000 0.067 -0.339) 0.346 1.764 ( 0.000 0.641 0.213) 0.676 1.794 ( 0.000 -0.425 0.884) 0.981 1.812 ( 0.000 -1.449 -1.317) 1.958 1.873 ( 0.000 2.142 3.511) 4.113 1.921 ( 0.000 0.165 2.036) 2.042 1.959 ( 0.000 0.404 -1.050) 1.125 1.972 ( 0.000 0.942 -0.154) 0.955 1.985 ( 0.000 0.860 -1.329) 1.583 2.032 ( 0.000 0.973 -0.978) 1.380 2.047 ( 0.000 1.372 0.252) 1.395 2.063 ( 0.000 0.550 0.726) 0.911 2.076 ( 0.000 -0.057 1.296) 1.297 2.089 ( 0.000 -2.080 1.651) 2.656 2.110 ( 0.000 0.983 -1.840) 2.086 2.125 ( 0.000 0.518 -0.626) 0.813 2.143 ( 0.000 0.558 -0.547) 0.781 2.166 ( 0.000 -0.907 -1.163) 1.475 2.182 ( 0.000 -0.845 0.384) 0.928 2.213 ( 0.000 -0.858 -0.058) 0.860 2.236 ( 0.000 -2.008 0.458) 2.060 2.270 ( 0.000 -1.612 -1.693) 2.338 2.315 ( 0.000 -0.941 0.665) 1.152 2.329 ( 0.000 -0.245 -0.590) 0.639 2.369 ( 0.000 0.609 0.005) 0.609 2.417 ( 0.000 -1.576 -0.719) 1.733 2.424 ( 0.000 0.029 0.200) 0.202 2.435 ( 0.000 -0.450 -1.200) 1.281 2.478 ( 0.000 -1.568 1.557) 2.210 2.504 ( 0.000 -2.370 -1.107) 2.616 2.516 ( 0.000 0.157 -0.587) 0.607 2.561 ( 0.000 0.073 -1.049) 1.052 2.574 ( 0.000 1.383 -2.908) 3.220 2.615 ( 0.000 0.334 -1.616) 1.650 2.629 ( 0.000 0.129 1.365) 1.371 2.652 ( 0.000 -0.180 0.401) 0.439 2.661 ( 0.000 1.840 1.285) 2.244 2.666 ( 0.000 -0.405 -0.073) 0.412 2.687 ( 0.000 0.262 0.036) 0.265 2.699 ( 0.000 -0.485 0.943) 1.060 2.709 ( 0.000 0.469 -0.892) 1.008 2.728 ( 0.000 0.109 -0.169) 0.201 2.739 ( 0.000 -0.433 -0.941) 1.036 2.752 ( 0.000 -0.369 -0.380) 0.530 2.775 ( 0.000 1.125 0.064) 1.127 2.788 ( 0.000 1.551 -0.204) 1.564 2.817 ( 0.000 0.527 -0.153) 0.549 2.839 ( 0.000 -1.121 1.259) 1.686 2.845 ( 0.000 1.979 0.393) 2.017 2.859 ( 0.000 -0.013 0.107) 0.108 2.874 ( 0.000 -0.139 1.014) 1.024 2.891 ( 0.000 -0.640 0.402) 0.755 2.929 ( 0.000 0.260 0.612) 0.665 2.952 ( 0.000 -0.271 0.286) 0.394 2.960 ( 0.000 0.319 0.320) 0.451 2.971 ( 0.000 0.481 1.309) 1.394 2.985 ( 0.000 -0.129 -0.309) 0.335 2.997 ( 0.000 -0.654 0.164) 0.674 3.046 ( 0.000 0.409 1.398) 1.457 3.077 ( 0.000 -0.131 0.079) 0.152 3.082 ( 0.000 -0.521 -1.024) 1.149 3.092 ( 0.000 -0.052 -0.278) 0.283 3.203 ( 0.000 0.926 0.219) 0.951 3.220 ( 0.000 0.622 -0.465) 0.776 3.228 ( 0.000 0.878 1.276) 1.549 3.278 ( 0.000 0.408 1.897) 1.941 3.297 ( 0.000 -0.005 -1.455) 1.455 3.347 ( 0.000 -1.185 -0.018) 1.185 3.482 ( 0.000 -0.021 0.734) 0.735 3.505 ( 0.000 -0.354 0.271) 0.446 3.612 ( 0.000 -0.025 -0.597) 0.598 3.621 ( 0.000 -0.170 -0.492) 0.521 3.947 ( 0.000 -0.026 0.145) 0.147 3.957 ( 0.000 -0.548 -0.274) 0.612 4.635 ( 0.000 0.981 0.005) 0.981 4.676 ( 0.000 -0.273 -2.426) 2.441 4.790 ( 0.000 -0.448 2.529) 2.569 4.824 ( 0.000 -2.520 1.876) 3.141 4.993 ( 0.000 1.224 1.226) 1.732 5.028 ( 0.000 0.106 0.100) 0.146 5.092 ( 0.000 -4.447 3.677) 5.770 5.139 ( 0.000 -3.556 0.218) 3.563 5.642 ( 0.000 2.815 0.479) 2.855 5.719 ( 0.000 2.559 -3.366) 4.229 5.757 ( 0.000 1.983 -1.076) 2.256 5.795 ( 0.000 0.231 -0.741) 0.776 5.823 ( 0.000 0.384 0.287) 0.479 5.844 ( 0.000 0.546 -0.615) 0.823 5.863 ( 0.000 -0.459 0.906) 1.015 5.870 ( 0.000 0.249 -0.203) 0.321 5.903 ( 0.000 -0.444 -2.862) 2.896 5.980 ( 0.000 -3.915 -2.356) 4.569 6.104 ( 0.000 -2.901 3.428) 4.491 6.138 ( 0.000 -6.015 3.489) 6.953 6.329 ( 0.000 3.768 2.104) 4.316 6.435 ( 0.000 -0.354 -4.058) 4.073 6.659 ( 0.000 4.784 1.336) 4.967 6.771 ( 0.000 -2.188 0.115) 2.191 8.875 ( 0.000 0.946 1.445) 1.727 8.923 ( 0.000 -1.036 -0.594) 1.194 9.020 ( 0.000 0.700 0.316) 0.768 9.046 ( 0.000 0.162 -0.885) 0.899 9.050 ( 0.000 0.846 1.324) 1.572 9.075 ( 0.000 -0.039 0.349) 0.352 9.263 ( 0.000 0.353 0.269) 0.443 9.291 ( 0.000 -0.590 -1.102) 1.250 11.530 ( 0.000 0.825 0.589) 1.014 11.568 ( 0.000 -0.880 -0.881) 1.245 11.606 ( 0.000 0.251 1.140) 1.168 11.638 ( 0.000 -1.746 1.393) 2.234 11.761 ( 0.000 3.106 0.185) 3.111 11.781 ( 0.000 3.303 -0.291) 3.316 11.817 ( 0.000 0.363 0.157) 0.395 11.888 ( 0.000 -3.232 -1.892) 3.745 11.902 ( 0.000 -1.255 -0.630) 1.404 11.927 ( 0.000 -1.196 -1.167) 1.671 12.089 ( 0.000 1.690 1.946) 2.577 12.189 ( 0.000 -0.259 -3.998) 4.007 17.989 ( 0.000 1.668 0.317) 1.698 18.008 ( 0.000 2.163 -0.854) 2.325 18.053 ( 0.000 -0.907 0.407) 0.994 18.075 ( 0.000 -0.972 -0.366) 1.038 18.731 ( 0.000 1.709 1.094) 2.030 18.801 ( 0.000 -0.376 -1.795) 1.834 18.893 ( 0.000 1.179 0.020) 1.179 18.957 ( 0.000 -1.496 -1.719) 2.279 19.213 ( 0.000 2.571 0.253) 2.583 19.240 ( 0.000 3.248 -1.754) 3.692 19.349 ( 0.000 -3.290 2.732) 4.277 19.428 ( 0.000 -6.992 0.785) 7.036 19.563 ( 0.000 0.491 1.277) 1.368 19.608 ( 0.000 -1.001 -1.600) 1.888 19.743 ( 0.000 1.754 2.246) 2.850 19.800 ( 0.000 -2.445 2.059) 3.196 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 5.677 5.947 7.019) 10.810 0.437 ( 5.874 6.971 5.005) 10.399 0.570 ( 2.084 1.919 0.730) 2.926 0.635 ( 1.582 2.251 0.029) 2.751 0.651 ( 1.442 0.594 -0.408) 1.612 0.680 ( 0.938 1.584 -0.259) 1.859 0.703 ( 0.407 0.410 1.630) 1.729 0.733 ( 0.904 -1.365 -0.717) 1.787 0.750 ( -0.161 -0.811 1.745) 1.931 0.771 ( 1.428 0.714 1.306) 2.063 0.785 ( 0.113 -0.058 0.851) 0.861 0.818 ( -0.683 -0.055 0.059) 0.687 0.830 ( 1.697 0.320 1.698) 2.422 0.844 ( 0.363 0.422 -0.514) 0.757 0.870 ( 0.042 -1.774 -0.392) 1.818 0.885 ( 0.587 0.569 2.107) 2.260 0.898 ( -0.315 0.547 0.530) 0.824 0.935 ( -0.740 0.101 -0.246) 0.786 0.955 ( 0.073 1.578 1.866) 2.445 0.977 ( -0.662 -0.264 -0.274) 0.764 0.982 ( -0.865 -0.349 -0.713) 1.175 1.001 ( -1.327 -0.867 -0.228) 1.601 1.031 ( 0.011 -1.239 0.255) 1.265 1.056 ( -0.598 -0.432 0.133) 0.750 1.059 ( 0.466 -0.746 0.421) 0.975 1.088 ( -0.815 0.370 0.214) 0.920 1.101 ( -0.606 0.181 -0.063) 0.635 1.115 ( 0.371 -0.772 0.677) 1.092 1.141 ( -0.409 1.759 -0.060) 1.807 1.166 ( -1.567 0.717 -0.073) 1.725 1.186 ( -0.888 0.215 0.017) 0.914 1.210 ( -0.264 1.488 -2.434) 2.865 1.227 ( -0.145 0.803 -0.303) 0.870 1.244 ( 0.037 0.309 -1.323) 1.359 1.263 ( 0.749 0.921 -0.388) 1.249 1.281 ( 0.500 1.075 -2.148) 2.454 1.309 ( 0.578 -0.175 0.228) 0.646 1.328 ( 1.664 -0.116 0.024) 1.669 1.346 ( 1.565 -0.440 1.289) 2.075 1.379 ( -0.071 -1.009 -0.277) 1.049 1.409 ( 0.297 -0.964 -0.336) 1.063 1.430 ( 0.686 -1.493 -1.058) 1.954 1.440 ( 1.586 -0.152 0.621) 1.710 1.473 ( 0.319 -0.734 0.485) 0.936 1.482 ( -0.706 -0.995 0.108) 1.225 1.511 ( -0.732 -0.613 0.321) 1.007 1.517 ( 0.349 0.319 0.975) 1.084 1.548 ( -0.008 -0.650 0.197) 0.679 1.585 ( 0.123 -0.246 -0.663) 0.718 1.600 ( 0.270 1.276 -0.690) 1.476 1.624 ( 0.592 -0.154 -0.853) 1.049 1.634 ( 0.255 1.061 -0.392) 1.159 1.659 ( 0.215 0.106 -0.538) 0.589 1.667 ( 0.718 -1.345 0.462) 1.593 1.677 ( -1.071 -0.070 -0.602) 1.231 1.711 ( 0.627 0.814 0.356) 1.087 1.724 ( 0.668 0.498 -0.379) 0.916 1.744 ( 0.497 1.160 -2.010) 2.373 1.755 ( 0.359 0.291 0.997) 1.099 1.778 ( 0.922 -0.546 1.128) 1.556 1.805 ( 1.180 -0.447 0.456) 1.342 1.820 ( 0.988 -1.214 -1.198) 1.971 1.875 ( 0.304 1.695 2.324) 2.892 1.927 ( -0.297 -0.328 1.416) 1.484 1.936 ( -0.874 0.504 -0.748) 1.256 1.969 ( -1.143 1.152 -1.310) 2.086 1.993 ( -0.024 -0.113 -1.106) 1.112 2.007 ( -0.974 0.793 -0.880) 1.533 2.031 ( -1.985 1.583 1.055) 2.749 2.051 ( -0.964 0.802 0.135) 1.262 2.072 ( -0.934 -1.194 1.643) 2.235 2.093 ( 0.381 -0.476 1.484) 1.604 2.100 ( -0.729 -0.091 -1.223) 1.427 2.122 ( -0.166 0.500 -0.921) 1.061 2.141 ( -0.572 -0.265 -0.929) 1.123 2.159 ( -0.241 0.596 -0.755) 0.992 2.169 ( -1.316 -0.947 -0.481) 1.691 2.197 ( -1.201 -1.131 0.327) 1.682 2.231 ( -0.651 -2.286 0.024) 2.376 2.276 ( 0.411 -1.624 0.031) 1.675 2.318 ( 0.316 -0.663 0.184) 0.757 2.333 ( 0.401 -1.040 -0.317) 1.158 2.374 ( 0.269 0.176 -0.519) 0.611 2.405 ( -1.484 -0.285 -0.454) 1.578 2.429 ( 0.783 -0.789 -0.031) 1.112 2.447 ( 0.778 -0.958 -1.086) 1.644 2.470 ( -0.778 -1.364 1.062) 1.895 2.484 ( -1.513 -2.184 -0.438) 2.692 2.512 ( -0.095 0.664 -0.989) 1.195 2.555 ( -0.470 0.894 -1.602) 1.894 2.574 ( -0.170 0.685 -1.493) 1.652 2.607 ( -0.913 0.685 -1.300) 1.730 2.612 ( -1.287 0.986 0.631) 1.740 2.634 ( -0.901 -0.637 -0.453) 1.193 2.647 ( -1.231 -0.064 -0.432) 1.307 2.659 ( -1.459 0.398 -0.594) 1.624 2.680 ( 0.592 -0.031 1.219) 1.356 2.706 ( 0.257 0.837 0.818) 1.198 2.709 ( -0.020 -0.006 1.371) 1.371 2.729 ( 0.403 0.929 0.266) 1.047 2.745 ( 1.259 0.168 -0.530) 1.376 2.761 ( 0.434 0.151 -0.954) 1.059 2.787 ( 0.108 0.012 0.363) 0.379 2.793 ( 0.790 0.955 -0.320) 1.280 2.819 ( -0.074 0.738 0.513) 0.902 2.836 ( -0.011 -0.212 0.823) 0.850 2.854 ( -0.196 0.208 0.482) 0.560 2.859 ( 0.128 0.369 0.654) 0.762 2.875 ( 0.022 -0.266 1.382) 1.408 2.893 ( 0.037 -0.102 0.404) 0.418 2.925 ( -0.290 0.026 1.511) 1.539 2.954 ( 0.715 -0.123 0.807) 1.085 2.970 ( 0.825 -0.910 -0.392) 1.289 2.981 ( 1.285 -0.384 0.253) 1.364 3.009 ( 1.565 0.044 -0.167) 1.575 3.015 ( 2.026 0.039 -0.576) 2.107 3.047 ( 0.182 0.563 1.150) 1.293 3.073 ( -0.095 0.193 -0.356) 0.416 3.082 ( 0.009 -0.616 -0.564) 0.836 3.099 ( 0.461 -0.202 -0.761) 0.912 3.210 ( 0.703 0.869 0.290) 1.155 3.226 ( 0.338 0.372 -0.128) 0.519 3.230 ( 0.265 1.247 0.600) 1.409 3.280 ( 0.126 -0.032 1.222) 1.229 3.284 ( -1.068 0.595 -0.415) 1.291 3.349 ( 0.276 -1.434 -0.162) 1.469 3.438 ( -3.544 0.512 0.809) 3.671 3.482 ( -2.850 -0.803 -0.659) 3.034 3.632 ( 2.264 0.277 0.003) 2.281 3.653 ( 3.138 -0.633 -0.818) 3.304 3.900 ( -4.376 0.061 0.105) 4.378 3.916 ( -3.876 -0.603 -0.540) 3.960 4.650 ( 1.404 1.089 -0.126) 1.781 4.687 ( 0.849 -0.018 -2.052) 2.221 4.778 ( -1.224 -0.743 1.602) 2.148 4.797 ( -1.958 -1.860 1.234) 2.970 5.007 ( 1.040 0.722 1.061) 1.652 5.031 ( 0.132 0.787 0.048) 0.799 5.081 ( 0.757 -1.480 2.326) 2.859 5.174 ( 0.811 -4.772 -1.554) 5.084 5.640 ( -0.140 2.873 0.412) 2.906 5.691 ( -2.217 4.294 -1.957) 5.214 5.748 ( -0.379 0.169 0.375) 0.559 5.783 ( -0.856 0.022 -0.812) 1.180 5.817 ( 0.100 0.429 -1.128) 1.211 5.827 ( 0.044 0.273 -1.345) 1.373 5.858 ( -0.294 0.549 0.218) 0.660 5.909 ( 0.365 -1.312 -1.465) 2.000 5.947 ( 1.776 0.990 0.129) 2.037 5.971 ( 0.336 -0.049 -1.482) 1.520 6.135 ( 2.940 -5.112 3.157) 6.690 6.179 ( 3.068 -6.622 1.679) 7.489 6.344 ( 1.488 4.638 2.128) 5.315 6.425 ( -0.636 3.006 -1.648) 3.486 6.665 ( 0.709 0.619 0.280) 0.982 6.752 ( -1.504 -3.733 -0.191) 4.029 8.897 ( 2.404 0.673 1.239) 2.787 8.935 ( 1.284 -0.807 -0.350) 1.557 9.017 ( -0.214 0.505 0.411) 0.686 9.036 ( -0.703 0.202 -0.328) 0.802 9.059 ( 0.716 0.649 0.672) 1.177 9.073 ( -0.137 0.111 0.227) 0.287 9.225 ( -3.639 0.159 0.226) 3.649 9.248 ( -4.193 -0.712 -0.793) 4.326 11.572 ( 3.551 0.447 -0.186) 3.584 11.602 ( 3.253 -0.786 -0.849) 3.453 11.625 ( 1.885 0.392 0.916) 2.132 11.660 ( 1.917 -1.273 0.886) 2.466 11.761 ( -0.231 2.822 -0.003) 2.832 11.777 ( -0.475 3.282 -0.003) 3.316 11.816 ( -0.024 0.306 0.300) 0.429 11.868 ( -1.251 -1.913 -0.628) 2.371 11.904 ( -0.385 -1.636 -0.740) 1.836 11.941 ( 1.473 -1.637 -1.736) 2.804 12.069 ( -2.099 1.117 1.879) 3.031 12.148 ( -3.586 -0.185 -2.350) 4.291 17.991 ( 0.155 1.704 0.257) 1.730 18.003 ( -0.372 2.173 -0.345) 2.232 18.056 ( 0.274 -0.948 0.325) 1.039 18.072 ( -0.185 -0.965 -0.250) 1.014 18.745 ( 1.332 1.828 1.002) 2.474 18.817 ( 0.453 0.072 -1.723) 1.783 18.901 ( 0.846 -0.753 -1.636) 1.990 18.948 ( -0.807 -1.598 -1.919) 2.625 19.217 ( 0.366 2.333 0.084) 2.363 19.240 ( -0.085 3.183 -1.412) 3.483 19.337 ( -0.413 -2.754 3.204) 4.245 19.426 ( -1.136 -5.434 0.524) 5.576 19.560 ( 0.336 1.687 1.381) 2.206 19.612 ( 0.280 -0.432 -1.410) 1.501 19.729 ( -1.227 0.093 2.295) 2.604 19.770 ( -2.221 -2.101 1.821) 3.558 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 5.681 2.315 3.103) 6.875 0.564 ( 5.809 2.302 2.659) 6.791 0.606 ( 0.755 0.413 0.826) 1.193 0.643 ( -0.400 1.385 1.140) 1.838 0.662 ( -0.745 -1.628 -0.884) 1.996 0.677 ( -0.774 0.799 -0.977) 1.481 0.707 ( 0.156 -0.153 0.107) 0.244 0.719 ( -1.006 -0.040 -0.363) 1.070 0.771 ( 0.079 0.678 1.600) 1.740 0.784 ( -0.900 0.935 0.093) 1.301 0.788 ( 1.195 0.051 0.220) 1.216 0.809 ( 0.020 0.520 -0.309) 0.605 0.843 ( 0.219 0.600 0.067) 0.643 0.853 ( -0.757 -0.333 -0.037) 0.828 0.865 ( 0.941 -0.982 -0.145) 1.368 0.883 ( -0.195 -0.698 0.766) 1.054 0.909 ( 0.814 0.292 -0.102) 0.871 0.931 ( -0.307 0.263 -0.777) 0.876 0.941 ( -1.163 0.642 -1.316) 1.870 0.960 ( -1.878 -0.239 0.120) 1.897 0.979 ( 0.913 -0.451 -0.214) 1.041 0.992 ( 0.130 -0.054 -0.586) 0.603 1.015 ( -0.918 0.700 0.669) 1.334 1.040 ( -2.144 0.670 -0.080) 2.247 1.059 ( 0.984 -0.698 1.029) 1.586 1.083 ( -0.872 -0.108 0.699) 1.123 1.097 ( 1.288 0.218 0.650) 1.459 1.117 ( -0.873 -0.008 0.375) 0.951 1.141 ( 0.930 1.195 -0.302) 1.544 1.151 ( 0.131 2.003 -0.546) 2.081 1.184 ( 0.986 0.552 0.010) 1.130 1.212 ( -0.488 1.794 0.097) 1.862 1.238 ( 0.480 -0.524 -1.466) 1.629 1.244 ( 0.821 1.329 -0.911) 1.809 1.283 ( 1.003 0.645 -1.820) 2.176 1.293 ( -0.013 -0.132 -2.290) 2.294 1.313 ( 0.666 0.485 1.443) 1.662 1.347 ( -1.340 1.051 2.639) 3.141 1.359 ( 0.164 -1.400 0.784) 1.612 1.379 ( -0.788 -0.753 0.711) 1.302 1.400 ( 1.202 0.029 0.307) 1.240 1.436 ( -1.452 -0.440 0.605) 1.633 1.464 ( 0.940 -1.306 -0.873) 1.831 1.474 ( 0.527 -1.489 -0.392) 1.627 1.501 ( 1.013 -0.598 1.053) 1.579 1.515 ( 0.296 -0.522 1.073) 1.230 1.523 ( 1.644 -0.263 0.501) 1.739 1.561 ( 0.062 -0.838 -0.425) 0.942 1.582 ( 0.379 0.629 0.172) 0.754 1.604 ( -0.183 0.369 -0.291) 0.504 1.621 ( 0.290 -0.027 -0.530) 0.604 1.639 ( -0.878 0.439 0.600) 1.151 1.659 ( 0.461 0.914 1.223) 1.595 1.673 ( 1.232 0.600 0.660) 1.521 1.695 ( 1.620 1.339 0.184) 2.110 1.716 ( -0.426 0.095 1.019) 1.108 1.732 ( -0.554 0.260 -0.404) 0.733 1.742 ( -0.432 0.476 0.502) 0.816 1.770 ( 0.515 1.633 -0.269) 1.733 1.779 ( -0.330 -0.494 0.809) 1.004 1.831 ( 1.440 0.239 0.003) 1.459 1.847 ( 0.919 -1.258 -1.159) 1.942 1.877 ( 0.198 0.134 0.096) 0.258 1.901 ( -1.367 0.072 -0.626) 1.505 1.937 ( 0.268 0.211 -1.297) 1.341 1.945 ( -0.931 -0.092 -1.472) 1.744 1.974 ( -1.015 0.372 -0.513) 1.196 1.982 ( -1.859 -0.113 0.377) 1.900 2.022 ( 0.675 0.789 0.352) 1.096 2.032 ( -0.547 1.514 0.665) 1.742 2.058 ( 0.111 -0.268 -0.221) 0.365 2.078 ( -1.279 -0.151 -0.415) 1.353 2.099 ( 0.457 -0.200 0.197) 0.537 2.119 ( -1.017 0.742 -1.135) 1.695 2.135 ( 0.656 -0.451 -0.958) 1.245 2.144 ( -0.664 -0.448 -0.218) 0.831 2.157 ( -0.385 -0.183 0.286) 0.514 2.171 ( -1.592 0.295 -0.279) 1.643 2.229 ( 1.218 -3.555 0.591) 3.804 2.266 ( -1.794 -2.948 0.279) 3.462 2.330 ( 1.243 -0.625 0.406) 1.449 2.349 ( 0.535 -1.294 0.338) 1.441 2.359 ( -0.473 0.060 0.317) 0.573 2.387 ( -1.419 -1.642 -1.077) 2.423 2.433 ( 0.100 -0.892 -0.020) 0.898 2.443 ( -0.749 -0.745 0.561) 1.196 2.464 ( 0.208 -1.271 0.203) 1.304 2.471 ( -0.239 -1.430 -0.155) 1.458 2.519 ( 0.895 1.415 -1.956) 2.574 2.541 ( -1.158 1.477 -1.677) 2.517 2.574 ( 0.621 -0.050 -1.053) 1.224 2.589 ( -0.910 0.229 -0.384) 1.014 2.597 ( 0.232 1.279 -0.692) 1.473 2.615 ( -0.993 0.430 -1.435) 1.797 2.631 ( -0.646 0.868 0.181) 1.098 2.636 ( -0.709 0.569 -0.372) 0.982 2.701 ( 1.015 -0.006 1.432) 1.755 2.708 ( -0.002 1.123 0.964) 1.480 2.715 ( 0.643 0.036 0.956) 1.153 2.730 ( -0.370 0.082 0.473) 0.606 2.769 ( 0.425 0.504 0.220) 0.695 2.774 ( 0.550 0.683 0.013) 0.877 2.784 ( 0.792 -0.290 1.128) 1.408 2.806 ( -0.184 0.259 0.547) 0.632 2.815 ( 0.216 0.236 0.334) 0.463 2.833 ( -0.827 -0.429 0.607) 1.112 2.842 ( -0.304 -0.326 0.708) 0.837 2.850 ( -0.798 0.056 0.355) 0.875 2.879 ( 0.464 0.417 1.469) 1.596 2.889 ( -0.449 0.670 1.553) 1.750 2.934 ( 0.906 -0.877 1.478) 1.942 2.951 ( -0.717 -1.243 1.075) 1.793 2.998 ( 1.504 -0.178 -0.702) 1.669 3.011 ( 0.702 -0.155 -0.156) 0.736 3.031 ( 0.642 -0.536 -0.379) 0.918 3.044 ( -0.025 -0.745 0.066) 0.749 3.056 ( 1.527 0.577 -0.190) 1.644 3.077 ( -0.343 0.043 -0.693) 0.774 3.089 ( 1.224 0.123 -1.125) 1.667 3.104 ( -0.119 -0.087 -1.169) 1.179 3.224 ( 0.509 0.707 0.400) 0.959 3.228 ( 0.106 0.776 0.183) 0.804 3.238 ( 0.432 0.986 -0.392) 1.146 3.255 ( -1.412 0.543 -0.836) 1.728 3.297 ( 1.669 0.232 2.144) 2.727 3.343 ( -2.227 -0.800 1.257) 2.679 3.385 ( -0.014 -0.105 -0.712) 0.720 3.421 ( -2.938 -0.955 -1.077) 3.272 3.693 ( 3.901 0.440 0.109) 3.928 3.723 ( 3.110 -0.761 -1.136) 3.398 3.808 ( -4.092 0.179 -0.110) 4.097 3.832 ( -4.398 -0.750 -1.019) 4.576 4.680 ( 1.562 1.055 -0.013) 1.884 4.698 ( -0.031 0.714 -0.520) 0.884 4.756 ( -0.565 -1.112 -0.489) 1.340 4.766 ( -1.301 -1.550 -0.547) 2.096 5.024 ( 0.655 0.432 0.701) 1.053 5.031 ( -0.137 0.565 0.604) 0.839 5.113 ( 2.156 -0.742 -0.341) 2.305 5.156 ( -2.112 -2.399 -1.856) 3.696 5.641 ( 0.374 3.252 0.383) 3.296 5.657 ( -1.267 4.020 -0.160) 4.218 5.748 ( 0.438 -0.486 -0.372) 0.753 5.764 ( -1.054 -0.412 -0.845) 1.412 5.828 ( 0.878 0.449 -0.674) 1.194 5.842 ( 0.928 0.003 -0.674) 1.147 5.849 ( -0.160 0.615 -0.864) 1.072 5.883 ( -2.191 -0.988 -1.218) 2.695 5.967 ( 0.812 2.400 0.226) 2.544 5.978 ( -0.224 2.549 -0.183) 2.565 6.189 ( 2.118 -6.505 2.049) 7.142 6.211 ( 0.004 -6.867 1.359) 7.000 6.385 ( 2.466 6.107 1.746) 6.814 6.417 ( -0.675 5.559 0.715) 5.645 6.689 ( 1.727 -3.325 -0.333) 3.761 6.723 ( -1.621 -4.878 -0.610) 5.176 8.961 ( 3.464 -0.115 0.644) 3.525 8.970 ( 2.002 -0.271 0.310) 2.044 9.012 ( -0.410 0.527 -0.013) 0.668 9.019 ( -1.075 0.294 -0.277) 1.149 9.076 ( 1.286 0.145 0.428) 1.363 9.085 ( 2.073 -0.279 0.074) 2.092 9.141 ( -4.687 -0.181 0.169) 4.694 9.151 ( -4.975 -0.772 -0.178) 5.038 11.639 ( 2.931 0.713 -0.549) 3.066 11.659 ( 1.264 0.636 -0.205) 1.429 11.670 ( 2.614 -0.274 -0.786) 2.743 11.692 ( 0.717 -0.517 -0.361) 0.955 11.752 ( -0.173 2.300 0.664) 2.400 11.763 ( -0.884 2.401 0.878) 2.705 11.817 ( 0.141 -0.340 -0.482) 0.607 11.837 ( -1.885 -1.496 -0.658) 2.495 11.916 ( 2.130 0.025 0.783) 2.270 11.960 ( -0.815 0.610 -1.122) 1.515 12.030 ( -0.210 -1.430 1.306) 1.949 12.075 ( -3.645 -1.240 -0.843) 3.942 17.994 ( 0.166 1.809 0.145) 1.823 17.997 ( -0.206 1.984 0.014) 1.994 18.062 ( 0.352 -1.012 0.156) 1.083 18.068 ( -0.271 -1.023 -0.057) 1.059 18.776 ( 1.742 1.888 0.594) 2.637 18.806 ( -1.285 1.501 -0.216) 1.988 18.917 ( 0.695 -2.229 -2.790) 3.637 18.931 ( -0.836 -1.967 -2.418) 3.227 19.226 ( 0.528 2.237 -0.448) 2.342 19.235 ( -0.418 2.641 -0.882) 2.815 19.347 ( 1.346 -2.050 2.652) 3.612 19.385 ( -2.476 -2.631 1.684) 3.986 19.582 ( 1.621 1.691 0.914) 2.514 19.609 ( -0.894 1.361 -0.040) 1.629 19.714 ( 0.147 -2.722 1.129) 2.951 19.733 ( -1.597 -2.724 0.784) 3.253 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 -4.401 5.165) 6.786 0.497 ( 0.000 4.401 5.165) 6.786 0.564 ( 0.000 -7.259 4.346) 8.460 0.564 ( 0.000 7.259 4.346) 8.460 0.667 ( 0.000 -2.089 -0.812) 2.241 0.667 ( 0.000 2.089 -0.812) 2.241 0.702 ( 0.000 -0.140 -0.167) 0.218 0.702 ( 0.000 0.140 -0.167) 0.218 0.758 ( 0.000 -1.112 2.716) 2.935 0.758 ( 0.000 1.112 2.716) 2.935 0.789 ( 0.000 -0.914 0.326) 0.971 0.789 ( 0.000 0.914 0.326) 0.971 0.842 ( 0.000 -1.142 -1.632) 1.991 0.842 ( 0.000 1.142 -1.632) 1.991 0.897 ( 0.000 -1.930 0.349) 1.961 0.897 ( 0.000 1.930 0.349) 1.961 0.917 ( 0.000 -3.026 0.159) 3.030 0.917 ( 0.000 3.026 0.159) 3.030 0.970 ( 0.000 -0.871 1.081) 1.388 0.970 ( 0.000 0.871 1.081) 1.388 1.006 ( 0.000 -1.833 -1.295) 2.244 1.006 ( 0.000 1.833 -1.295) 2.244 1.018 ( 0.000 -1.792 0.314) 1.819 1.018 ( 0.000 1.792 0.314) 1.819 1.065 ( 0.000 -1.758 1.158) 2.105 1.065 ( 0.000 1.758 1.158) 2.105 1.123 ( 0.000 -0.274 0.629) 0.686 1.123 ( 0.000 0.274 0.629) 0.686 1.177 ( 0.000 -0.559 0.745) 0.931 1.177 ( 0.000 0.559 0.745) 0.931 1.213 ( 0.000 -3.365 -1.018) 3.516 1.213 ( 0.000 3.365 -1.018) 3.516 1.236 ( 0.000 -1.668 -0.659) 1.794 1.236 ( 0.000 1.668 -0.659) 1.794 1.268 ( 0.000 -0.263 -2.322) 2.337 1.268 ( 0.000 0.263 -2.322) 2.337 1.301 ( 0.000 -1.461 -0.674) 1.609 1.301 ( 0.000 1.461 -0.674) 1.609 1.372 ( 0.000 -2.486 0.055) 2.486 1.372 ( 0.000 2.486 0.055) 2.486 1.390 ( 0.000 -2.023 0.682) 2.134 1.390 ( 0.000 2.023 0.682) 2.134 1.447 ( 0.000 -1.401 0.099) 1.405 1.447 ( 0.000 1.401 0.099) 1.405 1.501 ( 0.000 -0.778 0.763) 1.090 1.501 ( 0.000 0.778 0.763) 1.090 1.520 ( 0.000 -1.757 0.010) 1.757 1.520 ( 0.000 1.757 0.010) 1.757 1.582 ( 0.000 -0.746 -1.043) 1.282 1.582 ( 0.000 0.746 -1.043) 1.282 1.625 ( 0.000 -0.669 0.549) 0.865 1.625 ( 0.000 0.669 0.549) 0.865 1.656 ( 0.000 -0.155 -0.129) 0.201 1.656 ( 0.000 0.155 -0.129) 0.201 1.700 ( 0.000 -1.319 0.750) 1.517 1.700 ( 0.000 1.319 0.750) 1.517 1.737 ( 0.000 -0.933 -2.045) 2.247 1.737 ( 0.000 0.933 -2.045) 2.247 1.754 ( 0.000 -0.971 -1.027) 1.413 1.754 ( 0.000 0.971 -1.027) 1.413 1.793 ( 0.000 -0.653 -0.162) 0.672 1.793 ( 0.000 0.653 -0.162) 0.672 1.908 ( 0.000 -1.727 2.612) 3.131 1.908 ( 0.000 1.727 2.612) 3.131 1.966 ( 0.000 -0.395 -1.125) 1.192 1.966 ( 0.000 0.395 -1.125) 1.192 2.024 ( 0.000 -2.152 -0.160) 2.158 2.024 ( 0.000 2.152 -0.160) 2.158 2.060 ( 0.000 -0.160 0.635) 0.655 2.060 ( 0.000 0.160 0.635) 0.655 2.101 ( 0.000 -0.527 0.288) 0.601 2.101 ( 0.000 0.527 0.288) 0.601 2.129 ( 0.000 -1.437 -1.165) 1.850 2.129 ( 0.000 1.437 -1.165) 1.850 2.138 ( 0.000 -0.298 -0.372) 0.477 2.138 ( 0.000 0.298 -0.372) 0.477 2.186 ( 0.000 -1.390 0.444) 1.459 2.186 ( 0.000 1.390 0.444) 1.459 2.226 ( 0.000 -2.252 -2.092) 3.073 2.226 ( 0.000 2.252 -2.092) 3.073 2.326 ( 0.000 -1.022 -1.058) 1.471 2.326 ( 0.000 1.022 -1.058) 1.471 2.373 ( 0.000 -1.155 0.698) 1.350 2.373 ( 0.000 1.155 0.698) 1.350 2.430 ( 0.000 -0.698 1.017) 1.234 2.430 ( 0.000 0.698 1.017) 1.234 2.465 ( 0.000 -1.042 -0.309) 1.087 2.465 ( 0.000 1.042 -0.309) 1.087 2.547 ( 0.000 -1.996 -0.952) 2.211 2.547 ( 0.000 1.996 -0.952) 2.211 2.597 ( 0.000 -0.998 -0.693) 1.215 2.597 ( 0.000 0.998 -0.693) 1.215 2.649 ( 0.000 -1.174 -0.806) 1.424 2.649 ( 0.000 1.174 -0.806) 1.424 2.669 ( 0.000 -1.298 0.417) 1.363 2.669 ( 0.000 1.298 0.417) 1.363 2.684 ( 0.000 -0.365 1.626) 1.666 2.684 ( 0.000 0.365 1.626) 1.666 2.724 ( 0.000 -0.669 -0.933) 1.148 2.724 ( 0.000 0.669 -0.933) 1.148 2.742 ( 0.000 -0.539 -0.408) 0.676 2.742 ( 0.000 0.539 -0.408) 0.676 2.805 ( 0.000 -1.586 0.670) 1.722 2.805 ( 0.000 1.586 0.670) 1.722 2.820 ( 0.000 -0.788 -0.490) 0.928 2.820 ( 0.000 0.788 -0.490) 0.928 2.856 ( 0.000 -0.850 0.040) 0.851 2.856 ( 0.000 0.850 0.040) 0.851 2.882 ( 0.000 -0.971 0.620) 1.152 2.882 ( 0.000 0.971 0.620) 1.152 2.941 ( 0.000 -0.851 0.137) 0.862 2.941 ( 0.000 0.851 0.137) 0.862 2.972 ( 0.000 -0.556 0.560) 0.789 2.972 ( 0.000 0.556 0.560) 0.789 2.986 ( 0.000 -0.370 0.678) 0.772 2.986 ( 0.000 0.370 0.678) 0.772 3.063 ( 0.000 -1.030 0.225) 1.055 3.063 ( 0.000 1.030 0.225) 1.055 3.085 ( 0.000 -0.516 -0.270) 0.582 3.085 ( 0.000 0.516 -0.270) 0.582 3.219 ( 0.000 -0.602 0.173) 0.626 3.219 ( 0.000 0.602 0.173) 0.626 3.259 ( 0.000 -1.865 -0.167) 1.872 3.259 ( 0.000 1.865 -0.167) 1.872 3.317 ( 0.000 -1.723 1.302) 2.159 3.317 ( 0.000 1.723 1.302) 2.159 3.491 ( 0.000 -0.883 -0.064) 0.885 3.491 ( 0.000 0.883 -0.064) 0.885 3.616 ( 0.000 -0.318 -0.343) 0.468 3.616 ( 0.000 0.318 -0.343) 0.468 3.949 ( 0.000 -0.285 -0.184) 0.339 3.949 ( 0.000 0.285 -0.184) 0.339 4.660 ( 0.000 -1.329 -1.199) 1.790 4.660 ( 0.000 1.329 -1.199) 1.790 4.792 ( 0.000 -0.780 2.026) 2.171 4.792 ( 0.000 0.780 2.026) 2.171 5.021 ( 0.000 -1.162 1.388) 1.810 5.021 ( 0.000 1.162 1.388) 1.810 5.075 ( 0.000 -2.214 0.001) 2.214 5.075 ( 0.000 2.214 0.001) 2.214 5.701 ( 0.000 -2.666 0.761) 2.772 5.701 ( 0.000 2.666 0.761) 2.772 5.792 ( 0.000 -0.801 -1.432) 1.641 5.792 ( 0.000 0.801 -1.432) 1.641 5.835 ( 0.000 -0.771 0.261) 0.814 5.835 ( 0.000 0.771 0.261) 0.814 5.874 ( 0.000 -0.449 -1.407) 1.477 5.874 ( 0.000 0.449 -1.407) 1.477 5.910 ( 0.000 -2.394 -2.567) 3.510 5.910 ( 0.000 2.394 -2.567) 3.510 6.074 ( 0.000 -0.789 3.022) 3.123 6.074 ( 0.000 0.789 3.022) 3.123 6.405 ( 0.000 -3.057 -1.241) 3.299 6.405 ( 0.000 3.057 -1.241) 3.299 6.728 ( 0.000 -2.591 1.233) 2.869 6.728 ( 0.000 2.591 1.233) 2.869 8.899 ( 0.000 -1.343 0.344) 1.387 8.899 ( 0.000 1.343 0.344) 1.387 9.036 ( 0.000 -0.847 0.134) 0.857 9.036 ( 0.000 0.847 0.134) 0.857 9.067 ( 0.000 -0.735 1.005) 1.245 9.067 ( 0.000 0.735 1.005) 1.245 9.275 ( 0.000 -0.866 -0.232) 0.896 9.275 ( 0.000 0.866 -0.232) 0.896 11.549 ( 0.000 -1.023 -0.239) 1.051 11.549 ( 0.000 1.023 -0.239) 1.051 11.615 ( 0.000 -0.769 1.406) 1.603 11.615 ( 0.000 0.769 1.406) 1.603 11.815 ( 0.000 -2.442 -1.487) 2.859 11.815 ( 0.000 2.442 -1.487) 2.859 11.848 ( 0.000 -1.961 -0.909) 2.162 11.848 ( 0.000 1.961 -0.909) 2.162 11.885 ( 0.000 -1.952 0.267) 1.970 11.885 ( 0.000 1.952 0.267) 1.970 12.140 ( 0.000 -3.395 -1.013) 3.543 12.140 ( 0.000 3.395 -1.013) 3.543 18.024 ( 0.000 -1.615 0.261) 1.636 18.024 ( 0.000 1.615 0.261) 1.636 18.049 ( 0.000 -1.594 -0.343) 1.630 18.049 ( 0.000 1.594 -0.343) 1.630 18.772 ( 0.000 -2.191 0.381) 2.224 18.772 ( 0.000 2.191 0.381) 2.224 18.923 ( 0.000 -1.780 -1.498) 2.327 18.923 ( 0.000 1.780 -1.498) 2.327 19.274 ( 0.000 -3.033 0.555) 3.084 19.274 ( 0.000 3.033 0.555) 3.084 19.319 ( 0.000 -3.958 -0.148) 3.961 19.319 ( 0.000 3.958 -0.148) 3.961 19.586 ( 0.000 -1.300 -0.500) 1.393 19.586 ( 0.000 1.300 -0.500) 1.393 19.767 ( 0.000 -1.192 2.517) 2.785 19.767 ( 0.000 1.192 2.517) 2.785 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 2.353 -2.592 3.841) 5.197 0.518 ( 2.353 2.592 3.841) 5.197 0.596 ( 2.360 -4.588 2.259) 5.632 0.596 ( 2.360 4.588 2.259) 5.632 0.675 ( 0.251 -2.361 -0.385) 2.405 0.675 ( 0.251 2.361 -0.385) 2.405 0.707 ( 0.322 -0.840 0.124) 0.908 0.707 ( 0.322 0.840 0.124) 0.908 0.768 ( 1.172 -1.945 0.956) 2.464 0.768 ( 1.172 1.945 0.956) 2.464 0.795 ( 0.582 -1.322 0.414) 1.502 0.795 ( 0.582 1.322 0.414) 1.502 0.839 ( -0.370 -0.598 -0.320) 0.773 0.839 ( -0.370 0.598 -0.320) 0.773 0.888 ( -0.631 -0.741 -0.463) 1.078 0.888 ( -0.631 0.741 -0.463) 1.078 0.922 ( 0.041 -1.485 0.097) 1.488 0.922 ( 0.041 1.485 0.097) 1.488 0.968 ( -0.123 -0.876 1.276) 1.552 0.968 ( -0.123 0.876 1.276) 1.552 0.994 ( -1.278 -1.495 -0.059) 1.968 0.994 ( -1.278 1.495 -0.059) 1.968 1.021 ( 0.420 -1.833 -0.437) 1.930 1.021 ( 0.420 1.833 -0.437) 1.930 1.075 ( 0.511 -1.746 0.762) 1.973 1.075 ( 0.511 1.746 0.762) 1.973 1.111 ( -0.819 -1.066 0.651) 1.493 1.111 ( -0.819 1.066 0.651) 1.493 1.163 ( -0.351 -0.913 -0.138) 0.988 1.163 ( -0.351 0.913 -0.138) 0.988 1.214 ( 0.228 -1.957 -0.701) 2.091 1.214 ( 0.228 1.957 -0.701) 2.091 1.257 ( -0.105 -1.261 -1.722) 2.137 1.257 ( -0.105 1.261 -1.722) 2.137 1.264 ( 1.355 -2.859 -1.307) 3.423 1.264 ( 1.355 2.859 -1.307) 3.423 1.315 ( 1.119 -0.899 -0.440) 1.501 1.315 ( 1.119 0.899 -0.440) 1.501 1.375 ( 0.568 -2.221 -0.154) 2.298 1.375 ( 0.568 2.221 -0.154) 2.298 1.406 ( 0.300 -2.822 1.415) 3.171 1.406 ( 0.300 2.822 1.415) 3.171 1.430 ( -0.209 -1.310 1.018) 1.672 1.430 ( -0.209 1.310 1.018) 1.672 1.491 ( -0.535 -1.101 0.650) 1.386 1.491 ( -0.535 1.101 0.650) 1.386 1.538 ( 1.046 -1.195 0.371) 1.631 1.538 ( 1.046 1.195 0.371) 1.631 1.590 ( 0.530 -1.460 -0.889) 1.789 1.590 ( 0.530 1.460 -0.889) 1.789 1.627 ( -0.053 -1.404 0.144) 1.412 1.627 ( -0.053 1.404 0.144) 1.412 1.663 ( 0.917 -0.919 -0.633) 1.445 1.663 ( 0.917 0.919 -0.633) 1.445 1.702 ( 0.358 -1.181 0.286) 1.267 1.702 ( 0.358 1.181 0.286) 1.267 1.743 ( -0.080 -1.803 0.571) 1.893 1.743 ( -0.080 1.803 0.571) 1.893 1.763 ( 1.328 -0.326 -1.836) 2.290 1.763 ( 1.328 0.326 -1.836) 2.290 1.802 ( 0.877 -0.559 0.213) 1.061 1.802 ( 0.877 0.559 0.213) 1.061 1.910 ( 0.058 -1.697 1.863) 2.521 1.910 ( 0.058 1.697 1.863) 2.521 1.958 ( -0.678 -1.573 -0.848) 1.911 1.958 ( -0.678 1.573 -0.848) 1.911 2.003 ( -2.442 -1.378 -0.821) 2.922 2.003 ( -2.442 1.378 -0.821) 2.922 2.054 ( -0.393 -0.788 0.900) 1.259 2.054 ( -0.393 0.788 0.900) 1.259 2.082 ( -1.124 -1.254 0.329) 1.716 2.082 ( -1.124 1.254 0.329) 1.716 2.120 ( -0.635 -2.165 -0.017) 2.256 2.120 ( -0.635 2.165 -0.017) 2.256 2.138 ( -0.180 -1.584 -0.951) 1.856 2.138 ( -0.180 1.584 -0.951) 1.856 2.178 ( -0.710 -0.651 0.305) 1.011 2.178 ( -0.710 0.651 0.305) 1.011 2.230 ( -0.270 -2.512 -1.208) 2.801 2.230 ( -0.270 2.512 -1.208) 2.801 2.320 ( -0.001 -0.673 -0.829) 1.068 2.320 ( -0.001 0.673 -0.829) 1.068 2.380 ( -0.152 -1.266 -0.217) 1.294 2.380 ( -0.152 1.266 -0.217) 1.294 2.424 ( -0.200 -0.790 0.126) 0.825 2.424 ( -0.200 0.790 0.126) 0.825 2.458 ( -0.714 -0.543 0.301) 0.946 2.458 ( -0.714 0.543 0.301) 0.946 2.550 ( 0.202 -1.898 -1.204) 2.257 2.550 ( 0.202 1.898 -1.204) 2.257 2.595 ( -0.388 -1.458 -1.093) 1.863 2.595 ( -0.388 1.458 -1.093) 1.863 2.630 ( -0.758 -0.811 -0.511) 1.222 2.630 ( -0.758 0.811 -0.511) 1.222 2.649 ( -1.540 -0.883 0.017) 1.775 2.649 ( -1.540 0.883 0.017) 1.775 2.686 ( 0.334 -0.775 1.737) 1.931 2.686 ( 0.334 0.775 1.737) 1.931 2.732 ( 0.500 -0.602 0.196) 0.806 2.732 ( 0.500 0.602 0.196) 0.806 2.757 ( 1.185 -0.578 -0.826) 1.555 2.757 ( 1.185 0.578 -0.826) 1.555 2.801 ( -0.254 -1.118 0.961) 1.496 2.801 ( -0.254 1.118 0.961) 1.496 2.823 ( -0.061 -1.236 -0.390) 1.298 2.823 ( -0.061 1.236 -0.390) 1.298 2.861 ( -0.275 -0.496 1.050) 1.193 2.861 ( -0.275 0.496 1.050) 1.193 2.883 ( 0.468 -1.025 0.476) 1.223 2.883 ( 0.468 1.025 0.476) 1.223 2.937 ( -0.576 -1.241 0.602) 1.495 2.937 ( -0.576 1.241 0.602) 1.495 2.972 ( 1.027 -0.712 0.357) 1.299 2.972 ( 1.027 0.712 0.357) 1.299 3.012 ( 1.762 -0.237 -0.272) 1.798 3.012 ( 1.762 0.237 -0.272) 1.798 3.063 ( 0.002 -0.870 0.132) 0.880 3.063 ( 0.002 0.870 0.132) 0.880 3.088 ( 0.421 -0.813 -0.580) 1.084 3.088 ( 0.421 0.813 -0.580) 1.084 3.225 ( 0.508 -0.504 0.349) 0.796 3.225 ( 0.508 0.504 0.349) 0.796 3.261 ( 0.055 -1.581 -0.440) 1.642 3.261 ( 0.055 1.581 -0.440) 1.642 3.313 ( -0.245 -1.991 1.367) 2.428 3.313 ( -0.245 1.991 1.367) 2.428 3.459 ( -3.091 -1.385 -0.397) 3.410 3.459 ( -3.091 1.385 -0.397) 3.410 3.640 ( 2.589 -0.607 -0.190) 2.666 3.640 ( 2.589 0.607 -0.190) 2.666 3.905 ( -4.116 -0.445 -0.433) 4.163 3.905 ( -4.116 0.445 -0.433) 4.163 4.675 ( 1.363 -1.257 -1.187) 2.202 4.675 ( 1.363 1.257 -1.187) 2.202 4.773 ( -1.644 -0.500 1.408) 2.222 4.773 ( -1.644 0.500 1.408) 2.222 5.025 ( 0.480 -1.147 1.476) 1.930 5.025 ( 0.480 1.147 1.476) 1.930 5.098 ( 1.559 -2.981 -0.810) 3.460 5.098 ( 1.559 2.981 -0.810) 3.460 5.698 ( -0.192 -2.394 0.509) 2.455 5.698 ( -0.192 2.394 0.509) 2.455 5.771 ( -1.574 -1.343 -0.946) 2.275 5.771 ( -1.574 1.343 -0.946) 2.275 5.827 ( -0.007 -0.332 -1.080) 1.130 5.827 ( -0.007 0.332 -1.080) 1.130 5.878 ( -0.230 -1.506 -1.178) 1.926 5.878 ( -0.230 1.506 -1.178) 1.926 5.970 ( 4.308 -0.791 -0.382) 4.397 5.970 ( 4.308 0.791 -0.382) 4.397 6.083 ( 0.649 -1.664 2.069) 2.733 6.083 ( 0.649 1.664 2.069) 2.733 6.430 ( 2.581 -2.817 -0.204) 3.826 6.430 ( 2.581 2.817 -0.204) 3.826 6.692 ( -2.952 -2.360 0.551) 3.819 6.692 ( -2.952 2.360 0.551) 3.819 8.915 ( 1.801 -1.106 0.392) 2.149 8.915 ( 1.801 1.106 0.392) 2.149 9.029 ( -0.549 -0.689 0.422) 0.977 9.029 ( -0.549 0.689 0.422) 0.977 9.071 ( 0.252 -0.426 0.488) 0.695 9.071 ( 0.252 0.426 0.488) 0.695 9.233 ( -4.069 -0.701 -0.198) 4.134 9.233 ( -4.069 0.701 -0.198) 4.134 11.585 ( 3.390 -0.861 -0.268) 3.508 11.585 ( 3.390 0.861 -0.268) 3.508 11.638 ( 2.142 -0.924 1.041) 2.554 11.638 ( 2.142 0.924 1.041) 2.554 11.810 ( -0.605 -2.204 -0.802) 2.422 11.810 ( -0.605 2.204 -0.802) 2.422 11.836 ( -1.223 -1.934 -0.820) 2.431 11.836 ( -1.223 1.934 -0.820) 2.431 11.898 ( 1.577 -2.305 0.033) 2.793 11.898 ( 1.577 2.305 0.033) 2.793 12.109 ( -3.134 -2.862 -0.767) 4.313 12.109 ( -3.134 2.862 -0.767) 4.313 18.027 ( 0.241 -1.614 0.218) 1.646 18.027 ( 0.241 1.614 0.218) 1.646 18.045 ( -0.301 -1.668 -0.198) 1.707 18.045 ( -0.301 1.668 -0.198) 1.707 18.789 ( 1.529 -2.424 0.247) 2.876 18.789 ( 1.529 2.424 0.247) 2.876 18.913 ( -0.955 -1.657 -1.731) 2.580 18.913 ( -0.955 1.657 -1.731) 2.580 19.266 ( -0.389 -2.304 1.412) 2.730 19.266 ( -0.389 2.304 1.412) 2.730 19.330 ( 0.585 -3.923 -1.078) 4.110 19.330 ( 0.585 3.923 -1.078) 4.110 19.594 ( 0.934 -1.533 -0.118) 1.799 19.594 ( 0.934 1.533 -0.118) 1.799 19.738 ( -2.677 -1.102 2.204) 3.639 19.738 ( -2.677 1.102 2.204) 3.639 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 2.662 -1.413 1.806) 3.513 0.572 ( 2.662 1.413 1.806) 3.513 0.621 ( -0.385 -1.640 0.186) 1.695 0.621 ( -0.385 1.640 0.186) 1.695 0.678 ( 0.739 -1.630 0.886) 1.996 0.678 ( 0.739 1.630 0.886) 1.996 0.710 ( -0.262 -0.963 -0.581) 1.154 0.710 ( -0.262 0.963 -0.581) 1.154 0.786 ( 0.667 -0.722 -0.800) 1.267 0.786 ( 0.667 0.722 -0.800) 1.267 0.812 ( 0.620 -1.486 0.232) 1.627 0.812 ( 0.620 1.486 0.232) 1.627 0.834 ( 0.379 -1.026 0.962) 1.457 0.834 ( 0.379 1.026 0.962) 1.457 0.868 ( -1.613 -0.937 0.159) 1.872 0.868 ( -1.613 0.937 0.159) 1.872 0.923 ( 0.794 -1.175 -0.890) 1.675 0.923 ( 0.794 1.175 -0.890) 1.675 0.950 ( -1.625 -0.565 -0.063) 1.721 0.950 ( -1.625 0.565 -0.063) 1.721 0.990 ( 0.667 -1.093 1.223) 1.771 0.990 ( 0.667 1.093 1.223) 1.771 1.028 ( 0.019 -1.231 0.179) 1.244 1.028 ( 0.019 1.231 0.179) 1.244 1.063 ( -0.918 -1.220 0.440) 1.589 1.063 ( -0.918 1.220 0.440) 1.589 1.104 ( -0.192 -0.547 0.304) 0.654 1.104 ( -0.192 0.547 0.304) 0.654 1.173 ( 1.340 -1.340 -1.319) 2.309 1.173 ( 1.340 1.340 -1.319) 2.309 1.206 ( -1.588 -1.841 -1.882) 3.074 1.206 ( -1.588 1.841 -1.882) 3.074 1.266 ( 1.530 -2.047 -0.936) 2.722 1.266 ( 1.530 2.047 -0.936) 2.722 1.291 ( 0.413 -0.866 -1.653) 1.911 1.291 ( 0.413 0.866 -1.653) 1.911 1.337 ( 1.217 -1.269 1.255) 2.160 1.337 ( 1.217 1.269 1.255) 2.160 1.366 ( -1.590 -0.974 1.128) 2.179 1.366 ( -1.590 0.974 1.128) 2.179 1.414 ( 1.118 -1.508 0.493) 1.941 1.414 ( 1.118 1.508 0.493) 1.941 1.438 ( -0.343 -0.691 -0.119) 0.781 1.438 ( -0.343 0.691 -0.119) 0.781 1.501 ( 1.952 -0.482 1.372) 2.434 1.501 ( 1.952 0.482 1.372) 2.434 1.543 ( -0.839 -1.304 0.152) 1.558 1.543 ( -0.839 1.304 0.152) 1.558 1.601 ( 0.683 -1.461 -0.200) 1.625 1.601 ( 0.683 1.461 -0.200) 1.625 1.620 ( -0.892 -1.489 0.335) 1.768 1.620 ( -0.892 1.489 0.335) 1.768 1.688 ( 1.500 -0.935 0.265) 1.787 1.688 ( 1.500 0.935 0.265) 1.787 1.706 ( -0.125 -1.262 1.082) 1.667 1.706 ( -0.125 1.262 1.082) 1.667 1.748 ( 1.157 -1.271 1.437) 2.241 1.748 ( 1.157 1.271 1.437) 2.241 1.784 ( -0.212 -1.388 -0.285) 1.432 1.784 ( -0.212 1.388 -0.285) 1.432 1.826 ( 1.773 -1.158 -0.445) 2.164 1.826 ( 1.773 1.158 -0.445) 2.164 1.893 ( -2.175 -1.351 -0.498) 2.608 1.893 ( -2.175 1.351 -0.498) 2.608 1.944 ( -0.169 -0.470 -0.534) 0.731 1.944 ( -0.169 0.470 -0.534) 0.731 1.965 ( -0.960 -0.729 0.054) 1.206 1.965 ( -0.960 0.729 0.054) 1.206 2.045 ( -0.297 -0.529 -0.130) 0.620 2.045 ( -0.297 0.529 -0.130) 0.620 2.071 ( -0.300 -0.894 0.096) 0.948 2.071 ( -0.300 0.894 0.096) 0.948 2.114 ( 0.515 -1.613 0.159) 1.701 2.114 ( 0.515 1.613 0.159) 1.701 2.136 ( -0.515 -0.388 -0.641) 0.910 2.136 ( -0.515 0.388 -0.641) 0.910 2.169 ( 0.466 -1.452 0.270) 1.549 2.169 ( 0.466 1.452 0.270) 1.549 2.203 ( -2.265 -2.623 -0.401) 3.489 2.203 ( -2.265 2.623 -0.401) 3.489 2.331 ( 0.915 -0.696 -0.442) 1.232 2.331 ( 0.915 0.696 -0.442) 1.232 2.358 ( -1.538 -0.801 -0.557) 1.822 2.358 ( -1.538 0.801 -0.557) 1.822 2.431 ( 0.663 -1.038 -0.084) 1.234 2.431 ( 0.663 1.038 -0.084) 1.234 2.444 ( -0.671 -0.939 0.487) 1.253 2.444 ( -0.671 0.939 0.487) 1.253 2.552 ( 0.025 -1.191 -1.532) 1.941 2.552 ( 0.025 1.191 -1.532) 1.941 2.582 ( -0.551 -1.288 -1.859) 2.327 2.582 ( -0.551 1.288 -1.859) 2.327 2.623 ( -0.417 -0.817 -0.017) 0.918 2.623 ( -0.417 0.817 -0.017) 0.918 2.639 ( 0.400 -0.548 -0.552) 0.874 2.639 ( 0.400 0.548 -0.552) 0.874 2.701 ( 1.137 -0.644 1.932) 2.332 2.701 ( 1.137 0.644 1.932) 2.332 2.727 ( -0.899 -0.671 0.577) 1.262 2.727 ( -0.899 0.671 0.577) 1.262 2.780 ( 0.771 -0.347 1.158) 1.434 2.780 ( 0.771 0.347 1.158) 1.434 2.797 ( 0.244 -1.182 0.849) 1.476 2.797 ( 0.244 1.182 0.849) 1.476 2.818 ( -0.445 -0.562 0.351) 0.798 2.818 ( -0.445 0.562 0.351) 0.798 2.844 ( -0.991 -0.235 -0.122) 1.026 2.844 ( -0.991 0.235 -0.122) 1.026 2.894 ( 0.467 -0.674 1.278) 1.519 2.894 ( 0.467 0.674 1.278) 1.519 2.927 ( -0.332 -0.780 0.983) 1.299 2.927 ( -0.332 0.780 0.983) 1.299 3.002 ( 1.553 -0.590 -0.428) 1.715 3.002 ( 1.553 0.590 -0.428) 1.715 3.030 ( -0.177 -0.465 -0.320) 0.591 3.030 ( -0.177 0.465 -0.320) 0.591 3.069 ( 0.655 -0.686 -0.348) 1.010 3.069 ( 0.655 0.686 -0.348) 1.010 3.098 ( 0.402 -0.495 -1.055) 1.233 3.098 ( 0.402 0.495 -1.055) 1.233 3.235 ( 0.486 -0.210 0.436) 0.686 3.235 ( 0.486 0.210 0.436) 0.686 3.256 ( -0.532 -0.580 -0.333) 0.854 3.256 ( -0.532 0.580 -0.333) 0.854 3.317 ( 0.675 -1.665 1.305) 2.221 3.317 ( 0.675 1.665 1.305) 2.221 3.397 ( -2.540 -1.269 -0.796) 2.949 3.397 ( -2.540 1.269 -0.796) 2.949 3.705 ( 3.681 -0.857 -0.017) 3.780 3.705 ( 3.681 0.857 -0.017) 3.780 3.817 ( -4.393 -0.694 -1.209) 4.609 3.817 ( -4.393 0.694 -1.209) 4.609 4.704 ( 1.439 -0.840 -0.610) 1.774 4.704 ( 1.439 0.840 -0.610) 1.774 4.741 ( -1.522 -0.476 -0.064) 1.596 4.741 ( -1.522 0.476 -0.064) 1.596 5.034 ( 0.312 -0.397 1.540) 1.621 5.034 ( 0.312 0.397 1.540) 1.621 5.116 ( 0.333 -1.344 -1.760) 2.240 5.116 ( 0.333 1.344 -1.760) 2.240 5.698 ( 0.150 -1.339 0.444) 1.419 5.698 ( 0.150 1.339 0.444) 1.419 5.745 ( -0.962 -1.131 -1.043) 1.815 5.745 ( -0.962 1.131 -1.043) 1.815 5.838 ( 1.026 -0.409 -0.677) 1.295 5.838 ( 1.026 0.409 -0.677) 1.295 5.864 ( -1.093 -0.908 -0.658) 1.566 5.864 ( -1.093 0.908 -0.658) 1.566 6.030 ( 1.720 -1.556 1.352) 2.685 6.030 ( 1.720 1.556 1.352) 2.685 6.088 ( -0.171 -1.926 0.155) 1.939 6.088 ( -0.171 1.926 0.155) 1.939 6.487 ( 2.366 -1.516 2.587) 3.820 6.487 ( 2.366 1.516 2.587) 3.820 6.644 ( -1.594 -1.301 -1.805) 2.736 6.644 ( -1.594 1.301 -1.805) 2.736 8.964 ( 2.674 -0.309 0.649) 2.769 8.964 ( 2.674 0.309 0.649) 2.769 9.019 ( -0.585 -0.215 0.006) 0.624 9.019 ( -0.585 0.215 0.006) 0.624 9.081 ( 1.234 -0.232 0.240) 1.278 9.081 ( 1.234 0.232 0.240) 1.278 9.140 ( -4.771 -0.223 0.011) 4.777 9.140 ( -4.771 0.223 0.011) 4.777 11.655 ( 3.135 -0.818 -0.364) 3.260 11.655 ( 3.135 0.818 -0.364) 3.260 11.678 ( 1.166 -0.870 -0.007) 1.455 11.678 ( 1.166 0.870 -0.007) 1.455 11.795 ( -0.688 -1.928 0.025) 2.047 11.795 ( -0.688 1.928 0.025) 2.047 11.806 ( -1.491 -1.748 -0.228) 2.308 11.806 ( -1.491 1.748 -0.228) 2.308 11.949 ( 3.664 -2.655 -0.117) 4.526 11.949 ( 3.664 2.655 -0.117) 4.526 12.031 ( -4.565 -2.423 -0.351) 5.180 12.031 ( -4.565 2.423 -0.351) 5.180 18.032 ( 0.304 -1.560 0.137) 1.596 18.032 ( 0.304 1.560 0.137) 1.596 18.039 ( -0.315 -1.617 -0.011) 1.647 18.039 ( -0.315 1.617 -0.011) 1.647 18.816 ( 0.940 -1.429 0.508) 1.784 18.816 ( 0.940 1.429 0.508) 1.784 18.894 ( -0.757 -0.959 -2.343) 2.642 18.894 ( -0.757 0.959 -2.343) 2.642 19.264 ( 0.054 -0.929 1.807) 2.032 19.264 ( 0.054 0.929 1.807) 2.032 19.333 ( -0.117 -1.815 -1.388) 2.288 19.333 ( -0.117 1.815 -1.388) 2.288 19.623 ( 1.915 -1.553 0.818) 2.598 19.623 ( 1.915 1.553 0.818) 2.598 19.683 ( -2.647 -1.360 1.068) 3.162 19.683 ( -2.647 1.360 1.068) 3.162 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.000 0.000 -7.373) 7.373 0.413 ( 0.000 0.000 7.373) 7.373 0.491 ( 0.000 0.000 -10.086) 10.086 0.491 ( 0.000 0.000 10.086) 10.086 0.665 ( 0.000 0.000 -2.397) 2.397 0.665 ( 0.000 0.000 2.397) 2.397 0.741 ( 0.000 0.000 -1.523) 1.523 0.741 ( 0.000 0.000 1.523) 1.523 0.762 ( 0.000 0.000 -1.811) 1.811 0.762 ( 0.000 0.000 1.811) 1.811 0.817 ( 0.000 0.000 -2.156) 2.156 0.817 ( 0.000 0.000 2.156) 2.156 0.856 ( 0.000 0.000 -1.683) 1.683 0.856 ( 0.000 0.000 1.683) 1.683 0.884 ( 0.000 0.000 -0.232) 0.232 0.884 ( 0.000 0.000 0.232) 0.232 0.924 ( 0.000 0.000 -2.214) 2.214 0.924 ( 0.000 0.000 2.214) 2.214 0.984 ( 0.000 0.000 -1.848) 1.848 0.984 ( 0.000 0.000 1.848) 1.848 1.002 ( 0.000 0.000 -0.945) 0.945 1.002 ( 0.000 0.000 0.945) 0.945 1.052 ( 0.000 0.000 -0.428) 0.428 1.052 ( 0.000 0.000 0.428) 0.428 1.075 ( 0.000 0.000 -0.810) 0.810 1.075 ( 0.000 0.000 0.810) 0.810 1.099 ( 0.000 0.000 -2.276) 2.276 1.099 ( 0.000 0.000 2.276) 2.276 1.139 ( 0.000 0.000 -0.173) 0.173 1.139 ( 0.000 0.000 0.173) 0.173 1.184 ( 0.000 0.000 -0.524) 0.524 1.184 ( 0.000 0.000 0.524) 0.524 1.226 ( 0.000 0.000 -1.171) 1.171 1.226 ( 0.000 0.000 1.171) 1.171 1.267 ( 0.000 0.000 -2.817) 2.817 1.267 ( 0.000 0.000 2.817) 2.817 1.320 ( 0.000 0.000 -4.404) 4.404 1.320 ( 0.000 0.000 4.404) 4.404 1.359 ( 0.000 0.000 -1.207) 1.207 1.359 ( 0.000 0.000 1.207) 1.207 1.398 ( 0.000 0.000 -4.362) 4.362 1.398 ( 0.000 0.000 4.362) 4.362 1.422 ( 0.000 0.000 -1.624) 1.624 1.422 ( 0.000 0.000 1.624) 1.624 1.492 ( 0.000 0.000 -0.583) 0.583 1.492 ( 0.000 0.000 0.583) 0.583 1.544 ( 0.000 0.000 -0.224) 0.224 1.544 ( 0.000 0.000 0.224) 0.224 1.592 ( 0.000 0.000 -0.247) 0.247 1.592 ( 0.000 0.000 0.247) 0.247 1.627 ( 0.000 0.000 -0.186) 0.186 1.627 ( 0.000 0.000 0.186) 0.186 1.667 ( 0.000 0.000 -0.960) 0.960 1.667 ( 0.000 0.000 0.960) 0.960 1.682 ( 0.000 0.000 -0.403) 0.403 1.682 ( 0.000 0.000 0.403) 0.403 1.729 ( 0.000 0.000 -0.592) 0.592 1.729 ( 0.000 0.000 0.592) 0.592 1.741 ( 0.000 0.000 -0.510) 0.510 1.741 ( 0.000 0.000 0.510) 0.510 1.819 ( 0.000 0.000 -0.820) 0.820 1.819 ( 0.000 0.000 0.820) 0.820 1.899 ( 0.000 0.000 -1.310) 1.310 1.899 ( 0.000 0.000 1.310) 1.310 1.952 ( 0.000 0.000 -0.265) 0.265 1.952 ( 0.000 0.000 0.265) 0.265 1.985 ( 0.000 0.000 -2.312) 2.312 1.985 ( 0.000 0.000 2.312) 2.312 2.068 ( 0.000 0.000 -0.724) 0.724 2.068 ( 0.000 0.000 0.724) 0.724 2.092 ( 0.000 0.000 -1.010) 1.010 2.092 ( 0.000 0.000 1.010) 1.010 2.120 ( 0.000 0.000 -0.736) 0.736 2.120 ( 0.000 0.000 0.736) 0.736 2.177 ( 0.000 0.000 -2.170) 2.170 2.177 ( 0.000 0.000 2.170) 2.170 2.189 ( 0.000 0.000 -4.146) 4.146 2.189 ( 0.000 0.000 4.146) 4.146 2.267 ( 0.000 0.000 -2.517) 2.517 2.267 ( 0.000 0.000 2.517) 2.517 2.324 ( 0.000 0.000 -2.497) 2.497 2.324 ( 0.000 0.000 2.497) 2.497 2.382 ( 0.000 0.000 -2.672) 2.672 2.382 ( 0.000 0.000 2.672) 2.672 2.432 ( 0.000 0.000 -0.052) 0.052 2.432 ( 0.000 0.000 0.052) 0.052 2.511 ( 0.000 0.000 -0.864) 0.864 2.511 ( 0.000 0.000 0.864) 0.864 2.525 ( 0.000 0.000 -0.595) 0.595 2.525 ( 0.000 0.000 0.595) 0.595 2.569 ( 0.000 0.000 -0.490) 0.490 2.569 ( 0.000 0.000 0.490) 0.490 2.632 ( 0.000 0.000 -0.928) 0.928 2.632 ( 0.000 0.000 0.928) 0.928 2.679 ( 0.000 0.000 -1.245) 1.245 2.679 ( 0.000 0.000 1.245) 1.245 2.682 ( 0.000 0.000 -0.865) 0.865 2.682 ( 0.000 0.000 0.865) 0.865 2.721 ( 0.000 0.000 -0.645) 0.645 2.721 ( 0.000 0.000 0.645) 0.645 2.740 ( 0.000 0.000 -0.188) 0.188 2.740 ( 0.000 0.000 0.188) 0.188 2.767 ( 0.000 0.000 -0.426) 0.426 2.767 ( 0.000 0.000 0.426) 0.426 2.812 ( 0.000 0.000 -0.217) 0.217 2.812 ( 0.000 0.000 0.217) 0.217 2.861 ( 0.000 0.000 -0.381) 0.381 2.861 ( 0.000 0.000 0.381) 0.381 2.892 ( 0.000 0.000 -0.299) 0.299 2.892 ( 0.000 0.000 0.299) 0.299 2.958 ( 0.000 0.000 -1.222) 1.222 2.958 ( 0.000 0.000 1.222) 1.222 2.972 ( 0.000 0.000 -0.525) 0.525 2.972 ( 0.000 0.000 0.525) 0.525 2.991 ( 0.000 0.000 -1.468) 1.468 2.991 ( 0.000 0.000 1.468) 1.468 3.068 ( 0.000 0.000 -0.462) 0.462 3.068 ( 0.000 0.000 0.462) 0.462 3.083 ( 0.000 0.000 -0.425) 0.425 3.083 ( 0.000 0.000 0.425) 0.425 3.200 ( 0.000 0.000 -0.607) 0.607 3.200 ( 0.000 0.000 0.607) 0.607 3.254 ( 0.000 0.000 -2.015) 2.015 3.254 ( 0.000 0.000 2.015) 2.015 3.326 ( 0.000 0.000 -2.633) 2.633 3.326 ( 0.000 0.000 2.633) 2.633 3.509 ( 0.000 0.000 -0.562) 0.562 3.509 ( 0.000 0.000 0.562) 0.562 3.608 ( 0.000 0.000 -0.346) 0.346 3.608 ( 0.000 0.000 0.346) 0.346 3.957 ( 0.000 0.000 -0.574) 0.574 3.957 ( 0.000 0.000 0.574) 0.574 4.640 ( 0.000 0.000 -1.260) 1.260 4.640 ( 0.000 0.000 1.260) 1.260 4.838 ( 0.000 0.000 -1.649) 1.649 4.838 ( 0.000 0.000 1.649) 1.649 5.011 ( 0.000 0.000 -1.248) 1.248 5.011 ( 0.000 0.000 1.248) 1.248 5.205 ( 0.000 0.000 -1.373) 1.373 5.205 ( 0.000 0.000 1.373) 1.373 5.608 ( 0.000 0.000 -0.334) 0.334 5.608 ( 0.000 0.000 0.334) 0.334 5.773 ( 0.000 0.000 -1.288) 1.288 5.773 ( 0.000 0.000 1.288) 1.288 5.829 ( 0.000 0.000 -0.437) 0.437 5.829 ( 0.000 0.000 0.437) 0.437 5.866 ( 0.000 0.000 -0.810) 0.810 5.866 ( 0.000 0.000 0.810) 0.810 5.945 ( 0.000 0.000 -4.308) 4.308 5.945 ( 0.000 0.000 4.308) 4.308 6.223 ( 0.000 0.000 -1.625) 1.625 6.223 ( 0.000 0.000 1.625) 1.625 6.362 ( 0.000 0.000 -3.784) 3.784 6.362 ( 0.000 0.000 3.784) 3.784 6.680 ( 0.000 0.000 -7.233) 7.233 6.680 ( 0.000 0.000 7.233) 7.233 8.906 ( 0.000 0.000 -1.974) 1.974 8.906 ( 0.000 0.000 1.974) 1.974 9.020 ( 0.000 0.000 -0.510) 0.510 9.020 ( 0.000 0.000 0.510) 0.510 9.064 ( 0.000 0.000 -0.993) 0.993 9.064 ( 0.000 0.000 0.993) 0.993 9.272 ( 0.000 0.000 -0.958) 0.958 9.272 ( 0.000 0.000 0.958) 0.958 11.548 ( 0.000 0.000 -1.659) 1.659 11.548 ( 0.000 0.000 1.659) 1.659 11.632 ( 0.000 0.000 -1.910) 1.910 11.632 ( 0.000 0.000 1.910) 1.910 11.731 ( 0.000 0.000 -0.698) 0.698 11.731 ( 0.000 0.000 0.698) 0.698 11.894 ( 0.000 0.000 -0.646) 0.646 11.894 ( 0.000 0.000 0.646) 0.646 11.912 ( 0.000 0.000 -1.263) 1.263 11.912 ( 0.000 0.000 1.263) 1.263 12.116 ( 0.000 0.000 -1.934) 1.934 12.116 ( 0.000 0.000 1.934) 1.934 17.975 ( 0.000 0.000 -0.130) 0.130 17.975 ( 0.000 0.000 0.130) 0.130 18.072 ( 0.000 0.000 -0.684) 0.684 18.072 ( 0.000 0.000 0.684) 0.684 18.746 ( 0.000 0.000 -2.068) 2.068 18.746 ( 0.000 0.000 2.068) 2.068 18.930 ( 0.000 0.000 -2.515) 2.515 18.930 ( 0.000 0.000 2.515) 2.515 19.191 ( 0.000 0.000 -0.277) 0.277 19.191 ( 0.000 0.000 0.277) 0.277 19.462 ( 0.000 0.000 -3.590) 3.590 19.462 ( 0.000 0.000 3.590) 3.590 19.604 ( 0.000 0.000 -0.153) 0.153 19.604 ( 0.000 0.000 0.153) 0.153 19.777 ( 0.000 0.000 -4.259) 4.259 19.777 ( 0.000 0.000 4.259) 4.259 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 4.743 0.000 -5.037) 6.918 0.463 ( 4.743 0.000 5.037) 6.918 0.529 ( 3.972 0.000 -8.155) 9.071 0.529 ( 3.972 0.000 8.155) 9.071 0.664 ( -0.193 0.000 -2.235) 2.244 0.664 ( -0.193 0.000 2.235) 2.244 0.722 ( -0.681 0.000 -0.450) 0.816 0.722 ( -0.681 0.000 0.450) 0.816 0.780 ( 0.364 0.000 -1.014) 1.077 0.780 ( 0.364 0.000 1.014) 1.077 0.822 ( 0.134 0.000 -0.970) 0.980 0.822 ( 0.134 0.000 0.970) 0.980 0.852 ( -0.381 0.000 -0.739) 0.832 0.852 ( -0.381 0.000 0.739) 0.832 0.875 ( -0.386 0.000 -1.745) 1.787 0.875 ( -0.386 0.000 1.745) 1.787 0.946 ( -1.857 0.000 -1.055) 2.136 0.946 ( -1.857 0.000 1.055) 2.136 0.957 ( 1.184 0.000 -0.856) 1.461 0.957 ( 1.184 0.000 0.856) 1.461 0.996 ( -1.207 0.000 -0.976) 1.552 0.996 ( -1.207 0.000 0.976) 1.552 1.064 ( -1.293 0.000 -1.605) 2.061 1.064 ( -1.293 0.000 1.605) 2.061 1.068 ( 0.235 0.000 -1.393) 1.413 1.068 ( 0.235 0.000 1.393) 1.413 1.105 ( 0.084 0.000 -0.921) 0.925 1.105 ( 0.084 0.000 0.921) 0.925 1.127 ( 1.008 0.000 -0.401) 1.085 1.127 ( 1.008 0.000 0.401) 1.085 1.186 ( -0.044 0.000 -1.191) 1.192 1.186 ( -0.044 0.000 1.191) 1.192 1.214 ( 0.617 0.000 -0.438) 0.757 1.214 ( 0.617 0.000 0.438) 0.757 1.275 ( -1.300 0.000 -1.397) 1.908 1.275 ( -1.300 0.000 1.397) 1.908 1.334 ( 1.753 0.000 -0.681) 1.881 1.334 ( 1.753 0.000 0.681) 1.881 1.354 ( 0.607 0.000 -1.222) 1.365 1.354 ( 0.607 0.000 1.222) 1.365 1.417 ( 1.136 0.000 -2.646) 2.880 1.417 ( 1.136 0.000 2.646) 2.880 1.452 ( 2.418 0.000 -0.941) 2.594 1.452 ( 2.418 0.000 0.941) 2.594 1.503 ( 0.762 0.000 -0.623) 0.984 1.503 ( 0.762 0.000 0.623) 0.984 1.543 ( -0.099 0.000 -0.246) 0.266 1.543 ( -0.099 0.000 0.246) 0.266 1.589 ( -0.307 0.000 -0.585) 0.661 1.589 ( -0.307 0.000 0.585) 0.661 1.621 ( 0.273 0.000 -0.541) 0.606 1.621 ( 0.273 0.000 0.541) 0.606 1.656 ( -1.621 0.000 -0.760) 1.791 1.656 ( -1.621 0.000 0.760) 1.791 1.689 ( 1.258 0.000 -0.863) 1.526 1.689 ( 1.258 0.000 0.863) 1.526 1.716 ( 0.160 0.000 -0.496) 0.521 1.716 ( 0.160 0.000 0.496) 0.521 1.781 ( 1.831 0.000 -1.169) 2.172 1.781 ( 1.831 0.000 1.169) 2.172 1.817 ( -0.085 0.000 -0.795) 0.800 1.817 ( -0.085 0.000 0.795) 0.800 1.890 ( -0.725 0.000 -1.945) 2.075 1.890 ( -0.725 0.000 1.945) 2.075 1.947 ( -0.731 0.000 -1.043) 1.274 1.947 ( -0.731 0.000 1.043) 1.274 1.979 ( -0.691 0.000 -1.015) 1.228 1.979 ( -0.691 0.000 1.015) 1.228 2.044 ( -1.227 0.000 -2.010) 2.355 2.044 ( -1.227 0.000 2.010) 2.355 2.092 ( -0.866 0.000 -2.580) 2.721 2.092 ( -0.866 0.000 2.580) 2.721 2.115 ( -0.670 0.000 -0.614) 0.909 2.115 ( -0.670 0.000 0.614) 0.909 2.148 ( -1.895 0.000 -1.500) 2.417 2.148 ( -1.895 0.000 1.500) 2.417 2.191 ( -0.411 0.000 -0.065) 0.416 2.191 ( -0.411 0.000 0.065) 0.416 2.281 ( 1.344 0.000 -0.280) 1.373 2.281 ( 1.344 0.000 0.280) 1.373 2.328 ( 0.726 0.000 -2.091) 2.214 2.328 ( 0.726 0.000 2.091) 2.214 2.390 ( 0.571 0.000 -2.153) 2.227 2.390 ( 0.571 0.000 2.153) 2.227 2.436 ( -0.053 0.000 -1.128) 1.130 2.436 ( -0.053 0.000 1.128) 1.130 2.498 ( -1.155 0.000 -2.523) 2.775 2.498 ( -1.155 0.000 2.523) 2.775 2.518 ( -0.344 0.000 -0.883) 0.947 2.518 ( -0.344 0.000 0.883) 0.947 2.568 ( -0.147 0.000 -0.868) 0.880 2.568 ( -0.147 0.000 0.868) 0.880 2.622 ( -1.762 0.000 -0.726) 1.905 2.622 ( -1.762 0.000 0.726) 1.905 2.642 ( -1.073 0.000 -0.549) 1.205 2.642 ( -1.073 0.000 0.549) 1.205 2.686 ( -0.658 0.000 -1.525) 1.660 2.686 ( -0.658 0.000 1.525) 1.660 2.722 ( 1.115 0.000 -0.798) 1.371 2.722 ( 1.115 0.000 0.798) 1.371 2.755 ( 0.262 0.000 -0.349) 0.436 2.755 ( 0.262 0.000 0.349) 0.436 2.779 ( 1.536 0.000 -1.292) 2.007 2.779 ( 1.536 0.000 1.292) 2.007 2.824 ( 0.732 0.000 -1.071) 1.297 2.824 ( 0.732 0.000 1.071) 1.297 2.859 ( -0.559 0.000 -0.843) 1.011 2.859 ( -0.559 0.000 0.843) 1.011 2.900 ( 0.642 0.000 -0.686) 0.940 2.900 ( 0.642 0.000 0.686) 0.940 2.955 ( 0.126 0.000 -1.641) 1.645 2.955 ( 0.126 0.000 1.641) 1.645 2.995 ( 1.980 0.000 -1.702) 2.611 2.995 ( 1.980 0.000 1.702) 2.611 3.000 ( 1.157 0.000 -0.997) 1.527 3.000 ( 1.157 0.000 0.997) 1.527 3.059 ( -0.596 0.000 -0.640) 0.875 3.059 ( -0.596 0.000 0.640) 0.875 3.089 ( 0.177 0.000 -0.565) 0.592 3.089 ( 0.177 0.000 0.565) 0.592 3.208 ( 0.655 0.000 -0.537) 0.847 3.208 ( 0.655 0.000 0.537) 0.847 3.246 ( -0.775 0.000 -1.687) 1.856 3.246 ( -0.775 0.000 1.687) 1.856 3.328 ( 0.356 0.000 -2.574) 2.598 3.328 ( 0.356 0.000 2.574) 2.598 3.468 ( -3.551 0.000 -1.575) 3.885 3.468 ( -3.551 0.000 1.575) 3.885 3.638 ( 2.706 0.000 -0.970) 2.874 3.638 ( 2.706 0.000 0.970) 2.874 3.912 ( -4.234 0.000 -0.691) 4.290 3.912 ( -4.234 0.000 0.691) 4.290 4.653 ( 1.178 0.000 -1.266) 1.729 4.653 ( 1.178 0.000 1.266) 1.729 4.815 ( -2.299 0.000 -1.064) 2.533 4.815 ( -2.299 0.000 1.064) 2.533 5.014 ( 0.348 0.000 -0.687) 0.771 5.014 ( 0.348 0.000 0.687) 0.771 5.179 ( -2.102 0.000 -3.690) 4.246 5.179 ( -2.102 0.000 3.690) 4.246 5.607 ( -0.069 0.000 -0.305) 0.313 5.607 ( -0.069 0.000 0.305) 0.313 5.765 ( -0.777 0.000 -0.981) 1.251 5.765 ( -0.777 0.000 0.981) 1.251 5.805 ( -0.360 0.000 -0.256) 0.442 5.805 ( -0.360 0.000 0.256) 0.442 5.887 ( -0.324 0.000 -2.152) 2.176 5.887 ( -0.324 0.000 2.152) 2.176 5.945 ( 0.412 0.000 -0.742) 0.849 5.945 ( 0.412 0.000 0.742) 0.849 6.249 ( 2.603 0.000 -1.265) 2.895 6.249 ( 2.603 0.000 1.265) 2.895 6.352 ( -0.827 0.000 -1.104) 1.379 6.352 ( -0.827 0.000 1.104) 1.379 6.713 ( 2.610 0.000 -5.273) 5.884 6.713 ( 2.610 0.000 5.273) 5.884 8.922 ( 1.800 0.000 -1.566) 2.386 8.922 ( 1.800 0.000 1.566) 2.386 9.017 ( -0.244 0.000 -0.456) 0.517 9.017 ( -0.244 0.000 0.456) 0.517 9.066 ( 0.339 0.000 -0.672) 0.753 9.066 ( 0.339 0.000 0.672) 0.753 9.236 ( -3.551 0.000 -0.924) 3.669 9.236 ( -3.551 0.000 0.924) 3.669 11.580 ( 2.943 0.000 -1.400) 3.259 11.580 ( 2.943 0.000 1.400) 3.259 11.649 ( 1.497 0.000 -1.820) 2.356 11.649 ( 1.497 0.000 1.820) 2.356 11.732 ( 0.091 0.000 -0.585) 0.593 11.732 ( 0.091 0.000 0.585) 0.593 11.871 ( -1.758 0.000 -1.723) 2.462 11.871 ( -1.758 0.000 1.723) 2.462 11.927 ( 0.977 0.000 -2.212) 2.418 11.927 ( 0.977 0.000 2.212) 2.418 12.100 ( -1.623 0.000 -1.864) 2.471 12.100 ( -1.623 0.000 1.864) 2.471 17.976 ( 0.030 0.000 -0.099) 0.103 17.976 ( 0.030 0.000 0.099) 0.103 18.073 ( 0.109 0.000 -0.530) 0.541 18.073 ( 0.109 0.000 0.530) 0.541 18.758 ( 0.986 0.000 -2.216) 2.426 18.758 ( 0.986 0.000 2.216) 2.426 18.923 ( -0.595 0.000 -1.964) 2.052 18.923 ( -0.595 0.000 1.964) 2.052 19.191 ( 0.007 0.000 -0.256) 0.256 19.191 ( 0.007 0.000 0.256) 0.256 19.454 ( -0.950 0.000 -3.851) 3.966 19.454 ( -0.950 0.000 3.851) 3.966 19.587 ( -0.911 0.000 -1.836) 2.049 19.587 ( -0.911 0.000 1.836) 2.049 19.774 ( -0.461 0.000 -2.764) 2.802 19.774 ( -0.461 0.000 2.764) 2.802 ======================= Grid point 54 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 5.226 0.000 -2.308) 5.713 0.566 ( 5.226 0.000 2.308) 5.713 0.629 ( 5.363 0.000 -3.248) 6.270 0.629 ( 5.363 0.000 3.248) 6.270 0.647 ( -2.015 0.000 -2.529) 3.233 0.647 ( -2.015 0.000 2.529) 3.233 0.707 ( -1.597 0.000 -0.887) 1.827 0.707 ( -1.597 0.000 0.887) 1.827 0.775 ( -0.386 0.000 -0.701) 0.800 0.775 ( -0.386 0.000 0.701) 0.800 0.817 ( -0.404 0.000 -0.332) 0.523 0.817 ( -0.404 0.000 0.332) 0.523 0.850 ( -0.056 0.000 -0.935) 0.937 0.850 ( -0.056 0.000 0.935) 0.937 0.871 ( -0.422 0.000 -1.279) 1.347 0.871 ( -0.422 0.000 1.279) 1.347 0.915 ( -0.372 0.000 -1.405) 1.454 0.915 ( -0.372 0.000 1.405) 1.454 0.945 ( -2.291 0.000 -0.738) 2.407 0.945 ( -2.291 0.000 0.738) 2.407 0.979 ( 0.509 0.000 -0.867) 1.005 0.979 ( 0.509 0.000 0.867) 1.005 1.023 ( -2.366 0.000 -1.205) 2.655 1.023 ( -2.366 0.000 1.205) 2.655 1.064 ( -0.323 0.000 -0.385) 0.502 1.064 ( -0.323 0.000 0.385) 0.502 1.110 ( 0.477 0.000 -0.474) 0.672 1.110 ( 0.477 0.000 0.474) 0.672 1.150 ( 0.470 0.000 -0.377) 0.603 1.150 ( 0.470 0.000 0.377) 0.603 1.201 ( 0.795 0.000 -1.828) 1.994 1.201 ( 0.795 0.000 1.828) 1.994 1.230 ( 0.504 0.000 -1.198) 1.300 1.230 ( 0.504 0.000 1.198) 1.300 1.258 ( 0.061 0.000 -1.653) 1.654 1.258 ( 0.061 0.000 1.653) 1.654 1.357 ( 1.355 0.000 -2.075) 2.478 1.357 ( 1.355 0.000 2.075) 2.478 1.383 ( 0.561 0.000 -2.610) 2.670 1.383 ( 0.561 0.000 2.610) 2.670 1.415 ( -0.502 0.000 -0.818) 0.960 1.415 ( -0.502 0.000 0.818) 0.960 1.464 ( -1.165 0.000 -0.315) 1.207 1.464 ( -1.165 0.000 0.315) 1.207 1.535 ( 1.936 0.000 -0.124) 1.940 1.535 ( 1.936 0.000 0.124) 1.940 1.556 ( 0.659 0.000 -1.608) 1.738 1.556 ( 0.659 0.000 1.608) 1.738 1.584 ( 0.582 0.000 -0.755) 0.953 1.584 ( 0.582 0.000 0.755) 0.953 1.623 ( -1.594 0.000 -0.560) 1.690 1.623 ( -1.594 0.000 0.560) 1.690 1.662 ( 4.069 0.000 -0.610) 4.114 1.662 ( 4.069 0.000 0.610) 4.114 1.712 ( 0.117 0.000 -1.458) 1.463 1.712 ( 0.117 0.000 1.458) 1.463 1.731 ( 1.308 0.000 -1.168) 1.754 1.731 ( 1.308 0.000 1.168) 1.754 1.774 ( -2.739 0.000 -1.810) 3.283 1.774 ( -2.739 0.000 1.810) 3.283 1.825 ( 1.114 0.000 -1.076) 1.549 1.825 ( 1.114 0.000 1.076) 1.549 1.884 ( -0.198 0.000 -1.528) 1.540 1.884 ( -0.198 0.000 1.528) 1.540 1.920 ( -1.420 0.000 -0.754) 1.608 1.920 ( -1.420 0.000 0.754) 1.608 1.958 ( -1.242 0.000 -1.013) 1.603 1.958 ( -1.242 0.000 1.013) 1.603 2.039 ( 0.495 0.000 -1.384) 1.469 2.039 ( 0.495 0.000 1.384) 1.469 2.061 ( -1.800 0.000 -1.901) 2.618 2.061 ( -1.800 0.000 1.901) 2.618 2.090 ( -1.200 0.000 -1.026) 1.578 2.090 ( -1.200 0.000 1.026) 1.578 2.136 ( 0.326 0.000 -0.393) 0.511 2.136 ( 0.326 0.000 0.393) 0.511 2.181 ( -0.439 0.000 -1.127) 1.210 2.181 ( -0.439 0.000 1.127) 1.210 2.300 ( 0.358 0.000 -1.127) 1.182 2.300 ( 0.358 0.000 1.127) 1.182 2.355 ( 1.718 0.000 -0.999) 1.988 2.355 ( 1.718 0.000 0.999) 1.988 2.393 ( -0.667 0.000 -1.118) 1.302 2.393 ( -0.667 0.000 1.118) 1.302 2.428 ( 0.004 0.000 -1.639) 1.639 2.428 ( 0.004 0.000 1.639) 1.639 2.477 ( -0.981 0.000 -1.454) 1.754 2.477 ( -0.981 0.000 1.454) 1.754 2.508 ( -0.596 0.000 -0.446) 0.744 2.508 ( -0.596 0.000 0.446) 0.744 2.569 ( 0.252 0.000 -0.567) 0.620 2.569 ( 0.252 0.000 0.567) 0.620 2.597 ( -0.391 0.000 -0.352) 0.526 2.597 ( -0.391 0.000 0.352) 0.526 2.627 ( -0.644 0.000 -0.554) 0.849 2.627 ( -0.644 0.000 0.554) 0.849 2.685 ( 0.225 0.000 -0.629) 0.668 2.685 ( 0.225 0.000 0.629) 0.668 2.729 ( -0.204 0.000 -0.156) 0.256 2.729 ( -0.204 0.000 0.156) 0.256 2.773 ( 1.478 0.000 -0.195) 1.491 2.773 ( 1.478 0.000 0.195) 1.491 2.802 ( 0.260 0.000 -1.142) 1.171 2.802 ( 0.260 0.000 1.142) 1.171 2.830 ( 0.280 0.000 -1.230) 1.262 2.830 ( 0.280 0.000 1.230) 1.262 2.845 ( -0.716 0.000 -1.157) 1.360 2.845 ( -0.716 0.000 1.157) 1.360 2.909 ( 0.184 0.000 -0.577) 0.606 2.909 ( 0.184 0.000 0.577) 0.606 2.963 ( 0.369 0.000 -1.032) 1.096 2.963 ( 0.369 0.000 1.032) 1.096 3.017 ( 1.014 0.000 -1.360) 1.697 3.017 ( 1.014 0.000 1.360) 1.697 3.040 ( 0.568 0.000 -1.041) 1.186 3.040 ( 0.568 0.000 1.041) 1.186 3.055 ( 1.149 0.000 -1.031) 1.544 3.055 ( 1.149 0.000 1.031) 1.544 3.084 ( -0.773 0.000 -0.939) 1.216 3.084 ( -0.773 0.000 0.939) 1.216 3.220 ( 0.413 0.000 -0.204) 0.461 3.220 ( 0.413 0.000 0.204) 0.461 3.229 ( -0.715 0.000 -0.777) 1.057 3.229 ( -0.715 0.000 0.777) 1.057 3.343 ( 1.174 0.000 -2.141) 2.442 3.343 ( 1.174 0.000 2.141) 2.442 3.400 ( -2.909 0.000 -1.803) 3.423 3.400 ( -2.909 0.000 1.803) 3.423 3.698 ( 2.993 0.000 -1.131) 3.199 3.698 ( 2.993 0.000 1.131) 3.199 3.824 ( -3.991 0.000 -0.893) 4.089 3.824 ( -3.991 0.000 0.893) 4.089 4.678 ( 1.201 0.000 -0.711) 1.396 4.678 ( 1.201 0.000 0.711) 1.396 4.766 ( -2.079 0.000 -0.615) 2.168 4.766 ( -2.079 0.000 0.615) 2.168 5.022 ( 0.294 0.000 -0.109) 0.314 5.022 ( 0.294 0.000 0.109) 0.314 5.146 ( -1.057 0.000 -1.758) 2.052 5.146 ( -1.057 0.000 1.758) 2.052 5.607 ( 0.046 0.000 -0.114) 0.123 5.607 ( 0.046 0.000 0.114) 0.123 5.753 ( -0.359 0.000 -0.437) 0.566 5.753 ( -0.359 0.000 0.437) 0.566 5.819 ( 1.490 0.000 -0.388) 1.540 5.819 ( 1.490 0.000 0.388) 1.540 5.857 ( -2.105 0.000 -1.566) 2.624 5.857 ( -2.105 0.000 1.566) 2.624 5.952 ( 0.128 0.000 -0.375) 0.396 5.952 ( 0.128 0.000 0.375) 0.396 6.294 ( 1.135 0.000 -0.955) 1.483 6.294 ( 1.135 0.000 0.955) 1.483 6.345 ( 0.347 0.000 -0.972) 1.032 6.345 ( 0.347 0.000 0.972) 1.032 6.751 ( 1.020 0.000 -1.995) 2.241 6.751 ( 1.020 0.000 1.995) 2.241 8.970 ( 2.748 0.000 -0.283) 2.763 8.970 ( 2.748 0.000 0.283) 2.763 9.007 ( -1.012 0.000 -0.260) 1.045 9.007 ( -1.012 0.000 0.260) 1.045 9.085 ( 1.992 0.000 -0.364) 2.025 9.085 ( 1.992 0.000 0.364) 2.025 9.152 ( -4.577 0.000 -0.523) 4.607 9.152 ( -4.577 0.000 0.523) 4.607 11.633 ( 1.777 0.000 -0.779) 1.940 11.633 ( 1.777 0.000 0.779) 1.940 11.676 ( 1.024 0.000 -1.044) 1.463 11.676 ( 1.024 0.000 1.044) 1.463 11.737 ( 0.447 0.000 -0.474) 0.652 11.737 ( 0.447 0.000 0.474) 0.652 11.837 ( -1.465 0.000 -0.939) 1.741 11.837 ( -1.465 0.000 0.939) 1.741 11.944 ( 0.630 0.000 -1.238) 1.390 11.944 ( 0.630 0.000 1.238) 1.390 12.067 ( -1.316 0.000 -1.061) 1.690 12.067 ( -1.316 0.000 1.061) 1.690 17.976 ( 0.018 0.000 -0.034) 0.038 17.976 ( 0.018 0.000 0.034) 0.038 18.075 ( 0.074 0.000 -0.194) 0.208 18.075 ( 0.074 0.000 0.194) 0.208 18.773 ( 0.480 0.000 -1.073) 1.175 18.773 ( 0.480 0.000 1.073) 1.175 18.913 ( -0.351 0.000 -0.716) 0.797 18.913 ( -0.351 0.000 0.716) 0.797 19.191 ( -0.009 0.000 -0.095) 0.096 19.191 ( -0.009 0.000 0.095) 0.096 19.433 ( -0.812 0.000 -1.599) 1.793 19.433 ( -0.812 0.000 1.599) 1.793 19.583 ( 0.213 0.000 -1.062) 1.083 19.583 ( 0.213 0.000 1.062) 1.083 19.761 ( -0.550 0.000 -0.875) 1.033 19.761 ( -0.550 0.000 0.875) 1.033 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 6.258 -5.882) 8.588 0.505 ( 0.000 6.258 5.882) 8.588 0.540 ( 0.000 4.781 -7.635) 9.009 0.540 ( 0.000 4.781 7.635) 9.009 0.649 ( 0.000 -1.391 -1.604) 2.123 0.649 ( 0.000 -1.391 1.604) 2.123 0.737 ( 0.000 -0.825 -1.583) 1.785 0.737 ( 0.000 -0.825 1.583) 1.785 0.767 ( 0.000 1.091 -0.822) 1.365 0.767 ( 0.000 1.091 0.822) 1.365 0.813 ( 0.000 -0.492 -2.212) 2.266 0.813 ( 0.000 -0.492 2.212) 2.266 0.846 ( 0.000 -2.773 -0.651) 2.849 0.846 ( 0.000 -2.773 0.651) 2.849 0.880 ( 0.000 1.325 -0.524) 1.425 0.880 ( 0.000 1.325 0.524) 1.425 0.947 ( 0.000 1.732 -3.271) 3.701 0.947 ( 0.000 1.732 3.271) 3.701 0.969 ( 0.000 -1.885 -2.040) 2.777 0.969 ( 0.000 -1.885 2.040) 2.777 0.998 ( 0.000 -0.039 -0.549) 0.550 0.998 ( 0.000 -0.039 0.549) 0.550 1.031 ( 0.000 -1.294 -0.317) 1.332 1.031 ( 0.000 -1.294 0.317) 1.332 1.078 ( 0.000 0.410 -1.462) 1.519 1.078 ( 0.000 0.410 1.462) 1.519 1.104 ( 0.000 1.244 -0.447) 1.322 1.104 ( 0.000 1.244 0.447) 1.322 1.167 ( 0.000 1.857 -0.350) 1.889 1.167 ( 0.000 1.857 0.350) 1.889 1.190 ( 0.000 0.458 -1.613) 1.677 1.190 ( 0.000 0.458 1.613) 1.677 1.235 ( 0.000 0.102 -0.707) 0.714 1.235 ( 0.000 0.102 0.707) 0.714 1.263 ( 0.000 -0.563 -0.322) 0.649 1.263 ( 0.000 -0.563 0.322) 0.649 1.293 ( 0.000 -1.638 -0.505) 1.714 1.293 ( 0.000 -1.638 0.505) 1.714 1.371 ( 0.000 0.296 -1.671) 1.697 1.371 ( 0.000 0.296 1.671) 1.697 1.391 ( 0.000 0.982 -0.626) 1.165 1.391 ( 0.000 0.982 0.626) 1.165 1.437 ( 0.000 0.501 -1.572) 1.650 1.437 ( 0.000 0.501 1.572) 1.650 1.489 ( 0.000 0.001 -1.678) 1.678 1.489 ( 0.000 0.001 1.678) 1.678 1.529 ( 0.000 -1.062 -0.400) 1.135 1.529 ( 0.000 -1.062 0.400) 1.135 1.595 ( 0.000 -0.835 -0.266) 0.877 1.595 ( 0.000 -0.835 0.266) 0.877 1.627 ( 0.000 0.619 -0.557) 0.833 1.627 ( 0.000 0.619 0.557) 0.833 1.665 ( 0.000 0.128 -1.758) 1.762 1.665 ( 0.000 0.128 1.758) 1.762 1.693 ( 0.000 0.423 -1.893) 1.939 1.693 ( 0.000 0.423 1.893) 1.939 1.714 ( 0.000 -1.096 -0.421) 1.174 1.714 ( 0.000 -1.096 0.421) 1.174 1.752 ( 0.000 1.041 -0.983) 1.432 1.752 ( 0.000 1.041 0.983) 1.432 1.803 ( 0.000 -1.482 -0.177) 1.493 1.803 ( 0.000 -1.482 0.177) 1.493 1.925 ( 0.000 1.231 -1.809) 2.188 1.925 ( 0.000 1.231 1.809) 2.188 1.956 ( 0.000 0.347 -1.321) 1.366 1.956 ( 0.000 0.347 1.321) 1.366 1.993 ( 0.000 1.126 -2.243) 2.510 1.993 ( 0.000 1.126 2.243) 2.510 2.068 ( 0.000 -0.223 -1.084) 1.107 2.068 ( 0.000 -0.223 1.084) 1.107 2.094 ( 0.000 0.930 -0.922) 1.309 2.094 ( 0.000 0.930 0.922) 1.309 2.117 ( 0.000 0.021 -1.288) 1.288 2.117 ( 0.000 0.021 1.288) 1.288 2.145 ( 0.000 -1.361 -2.284) 2.659 2.145 ( 0.000 -1.361 2.284) 2.659 2.188 ( 0.000 -0.959 -2.397) 2.582 2.188 ( 0.000 -0.959 2.397) 2.582 2.249 ( 0.000 -1.791 -0.440) 1.844 2.249 ( 0.000 -1.791 0.440) 1.844 2.331 ( 0.000 -1.962 -0.532) 2.032 2.331 ( 0.000 -1.962 0.532) 2.032 2.371 ( 0.000 1.788 -1.782) 2.525 2.371 ( 0.000 1.788 1.782) 2.525 2.442 ( 0.000 -0.906 -0.884) 1.266 2.442 ( 0.000 -0.906 0.884) 1.266 2.494 ( 0.000 -1.351 -1.361) 1.918 2.494 ( 0.000 -1.351 1.361) 1.918 2.517 ( 0.000 0.795 -2.400) 2.529 2.517 ( 0.000 0.795 2.400) 2.529 2.574 ( 0.000 0.889 -2.146) 2.323 2.574 ( 0.000 0.889 2.146) 2.323 2.648 ( 0.000 -0.557 -0.830) 1.000 2.648 ( 0.000 -0.557 0.830) 1.000 2.674 ( 0.000 0.245 -0.491) 0.549 2.674 ( 0.000 0.245 0.491) 0.549 2.687 ( 0.000 0.806 -0.520) 0.959 2.687 ( 0.000 0.806 0.520) 0.959 2.721 ( 0.000 -0.255 -0.457) 0.523 2.721 ( 0.000 -0.255 0.457) 0.523 2.743 ( 0.000 0.090 -0.590) 0.596 2.743 ( 0.000 0.090 0.590) 0.596 2.778 ( 0.000 1.177 -0.712) 1.375 2.778 ( 0.000 1.177 0.712) 1.375 2.826 ( 0.000 0.583 -0.950) 1.115 2.826 ( 0.000 0.583 0.950) 1.115 2.858 ( 0.000 0.088 -0.179) 0.199 2.858 ( 0.000 0.088 0.179) 0.199 2.888 ( 0.000 -0.338 -0.883) 0.946 2.888 ( 0.000 -0.338 0.883) 0.946 2.953 ( 0.000 -0.529 -0.796) 0.956 2.953 ( 0.000 -0.529 0.796) 0.956 2.970 ( 0.000 0.021 -0.741) 0.741 2.970 ( 0.000 0.021 0.741) 0.741 2.991 ( 0.000 0.221 -0.749) 0.781 2.991 ( 0.000 0.221 0.749) 0.781 3.067 ( 0.000 -0.017 -0.617) 0.618 3.067 ( 0.000 -0.017 0.617) 0.618 3.083 ( 0.000 -0.121 -0.580) 0.592 3.083 ( 0.000 -0.121 0.580) 0.592 3.210 ( 0.000 0.783 -0.534) 0.948 3.210 ( 0.000 0.783 0.534) 0.948 3.256 ( 0.000 0.169 -1.716) 1.725 3.256 ( 0.000 0.169 1.716) 1.725 3.329 ( 0.000 0.312 -1.968) 1.992 3.329 ( 0.000 0.312 1.968) 1.992 3.500 ( 0.000 -0.771 -0.876) 1.167 3.500 ( 0.000 -0.771 0.876) 1.167 3.610 ( 0.000 0.170 -0.420) 0.453 3.610 ( 0.000 0.170 0.420) 0.453 3.951 ( 0.000 -0.435 -0.316) 0.537 3.951 ( 0.000 -0.435 0.316) 0.537 4.644 ( 0.000 0.343 -1.011) 1.067 4.644 ( 0.000 0.343 1.011) 1.067 4.825 ( 0.000 -1.070 -1.080) 1.520 4.825 ( 0.000 -1.070 1.080) 1.520 5.019 ( 0.000 0.871 -1.094) 1.398 5.019 ( 0.000 0.871 1.094) 1.398 5.137 ( 0.000 -4.868 -0.896) 4.950 5.137 ( 0.000 -4.868 0.896) 4.950 5.661 ( 0.000 3.940 -1.776) 4.322 5.661 ( 0.000 3.940 1.776) 4.322 5.775 ( 0.000 0.004 -1.382) 1.382 5.775 ( 0.000 0.004 1.382) 1.382 5.833 ( 0.000 0.425 -0.590) 0.727 5.833 ( 0.000 0.425 0.590) 0.727 5.867 ( 0.000 0.025 -0.567) 0.567 5.867 ( 0.000 0.025 0.567) 0.567 5.915 ( 0.000 -2.653 -3.411) 4.322 5.915 ( 0.000 -2.653 3.411) 4.322 6.157 ( 0.000 -4.776 -1.233) 4.932 6.157 ( 0.000 -4.776 1.233) 4.932 6.371 ( 0.000 1.336 -2.638) 2.957 6.371 ( 0.000 1.336 2.638) 2.957 6.721 ( 0.000 2.314 -4.156) 4.756 6.721 ( 0.000 2.314 4.156) 4.756 8.904 ( 0.000 -0.129 -1.364) 1.370 8.904 ( 0.000 -0.129 1.364) 1.370 9.030 ( 0.000 0.686 -0.706) 0.985 9.030 ( 0.000 0.686 0.706) 0.985 9.072 ( 0.000 0.639 -0.733) 0.972 9.072 ( 0.000 0.639 0.733) 0.972 9.272 ( 0.000 0.004 -0.777) 0.777 9.272 ( 0.000 0.004 0.777) 0.777 11.548 ( 0.000 -0.001 -1.146) 1.146 11.548 ( 0.000 -0.001 1.146) 1.146 11.631 ( 0.000 -0.042 -1.368) 1.369 11.631 ( 0.000 -0.042 1.368) 1.369 11.770 ( 0.000 3.280 -0.630) 3.340 11.770 ( 0.000 3.280 0.630) 3.340 11.844 ( 0.000 -2.900 -2.271) 3.684 11.844 ( 0.000 -2.900 2.271) 3.684 11.907 ( 0.000 -0.881 -0.860) 1.232 11.907 ( 0.000 -0.881 0.860) 1.232 12.131 ( 0.000 0.391 -2.416) 2.448 12.131 ( 0.000 0.391 2.416) 2.448 17.997 ( 0.000 1.859 -0.461) 1.916 17.997 ( 0.000 1.859 0.461) 1.916 18.064 ( 0.000 -0.866 -0.671) 1.096 18.064 ( 0.000 -0.866 0.671) 1.096 18.761 ( 0.000 1.244 -2.008) 2.362 18.761 ( 0.000 1.244 2.008) 2.362 18.919 ( 0.000 -0.975 -2.025) 2.247 18.919 ( 0.000 -0.975 2.025) 2.247 19.221 ( 0.000 2.880 -0.572) 2.937 19.221 ( 0.000 2.880 0.572) 2.937 19.404 ( 0.000 -5.254 -2.585) 5.855 19.404 ( 0.000 -5.254 2.585) 5.855 19.584 ( 0.000 -0.632 -1.045) 1.221 19.584 ( 0.000 -0.632 1.045) 1.221 19.791 ( 0.000 0.593 -2.267) 2.343 19.791 ( 0.000 0.593 2.267) 2.343 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 2.289 4.716 -2.782) 5.935 0.530 ( 2.289 4.716 2.782) 5.935 0.568 ( 3.026 3.213 -5.850) 7.328 0.568 ( 3.026 3.213 5.850) 7.328 0.656 ( 0.713 -0.102 -1.246) 1.439 0.656 ( 0.713 -0.102 1.246) 1.439 0.723 ( -0.843 -0.345 -0.688) 1.142 0.723 ( -0.843 -0.345 0.688) 1.142 0.779 ( 0.104 0.323 -1.429) 1.469 0.779 ( 0.104 0.323 1.429) 1.469 0.816 ( 0.250 -0.303 -1.852) 1.893 0.816 ( 0.250 -0.303 1.852) 1.893 0.844 ( -0.296 -1.698 -2.151) 2.756 0.844 ( -0.296 -1.698 2.151) 2.756 0.873 ( -0.059 0.111 -1.768) 1.772 0.873 ( -0.059 0.111 1.768) 1.772 0.941 ( -1.763 -1.248 -2.464) 3.277 0.941 ( -1.763 -1.248 2.464) 3.277 0.961 ( -0.112 1.304 -2.494) 2.817 0.961 ( -0.112 1.304 2.494) 2.817 0.997 ( -0.353 0.050 -0.659) 0.749 0.997 ( -0.353 0.050 0.659) 0.749 1.042 ( 0.478 -1.478 -1.226) 1.979 1.042 ( 0.478 -1.478 1.226) 1.979 1.082 ( 0.328 0.570 -1.292) 1.449 1.082 ( 0.328 0.570 1.292) 1.449 1.106 ( -0.079 0.482 -1.095) 1.198 1.106 ( -0.079 0.482 1.095) 1.198 1.151 ( -0.909 1.730 -1.045) 2.216 1.151 ( -0.909 1.730 1.045) 2.216 1.188 ( 0.291 0.608 -0.556) 0.874 1.188 ( 0.291 0.608 0.556) 0.874 1.223 ( -0.067 0.528 -0.513) 0.739 1.223 ( -0.067 0.528 0.513) 0.739 1.260 ( -0.410 -0.911 -0.481) 1.109 1.260 ( -0.410 -0.911 0.481) 1.109 1.317 ( 1.646 -0.696 -0.793) 1.955 1.317 ( 1.646 -0.696 0.793) 1.955 1.381 ( 0.964 0.320 -1.662) 1.947 1.381 ( 0.964 0.320 1.662) 1.947 1.401 ( 1.011 0.299 -0.868) 1.365 1.401 ( 1.011 0.299 0.868) 1.365 1.459 ( 0.998 -0.195 -1.108) 1.504 1.459 ( 0.998 -0.195 1.108) 1.504 1.501 ( 1.471 0.345 -1.482) 2.116 1.501 ( 1.471 0.345 1.482) 2.116 1.537 ( 0.673 -0.528 -0.683) 1.095 1.537 ( 0.673 -0.528 0.683) 1.095 1.582 ( -0.684 -0.607 -0.456) 1.022 1.582 ( -0.684 -0.607 0.456) 1.022 1.624 ( -0.070 0.386 -0.379) 0.546 1.624 ( -0.070 0.386 0.379) 0.546 1.659 ( -0.598 0.033 -0.940) 1.115 1.659 ( -0.598 0.033 0.940) 1.115 1.700 ( 0.897 0.588 -2.161) 2.413 1.700 ( 0.897 0.588 2.161) 2.413 1.719 ( 0.761 0.484 -0.274) 0.942 1.719 ( 0.761 0.484 0.274) 0.942 1.778 ( 1.639 -0.078 -1.087) 1.968 1.778 ( 1.639 -0.078 1.087) 1.968 1.809 ( 0.688 -0.868 -0.312) 1.151 1.809 ( 0.688 -0.868 0.312) 1.151 1.906 ( -1.466 1.100 -1.685) 2.489 1.906 ( -1.466 1.100 1.685) 2.489 1.959 ( -0.535 0.083 -1.074) 1.203 1.959 ( -0.535 0.083 1.074) 1.203 1.983 ( -0.785 0.751 -1.245) 1.652 1.983 ( -0.785 0.751 1.245) 1.652 2.051 ( -1.230 0.856 -1.308) 1.989 2.051 ( -1.230 0.856 1.308) 1.989 2.090 ( -0.724 -0.357 -1.283) 1.515 2.090 ( -0.724 -0.357 1.283) 1.515 2.108 ( -0.944 0.066 -0.428) 1.039 2.108 ( -0.944 0.066 0.428) 1.039 2.139 ( -0.447 -0.291 -1.791) 1.869 2.139 ( -0.447 -0.291 1.791) 1.869 2.182 ( -0.538 -0.764 -1.752) 1.986 2.182 ( -0.538 -0.764 1.752) 1.986 2.253 ( 0.299 -2.184 -1.813) 2.854 2.253 ( 0.299 -2.184 1.813) 2.854 2.327 ( 0.148 -1.659 -0.366) 1.705 2.327 ( 0.148 -1.659 0.366) 1.705 2.384 ( 0.586 0.521 -1.388) 1.594 2.384 ( 0.586 0.521 1.388) 1.594 2.431 ( -0.715 -1.328 -1.237) 1.951 2.431 ( -0.715 -1.328 1.237) 1.951 2.487 ( -0.689 -1.350 -1.311) 2.005 2.487 ( -0.689 -1.350 1.311) 2.005 2.512 ( -0.331 1.271 -2.273) 2.625 2.512 ( -0.331 1.271 2.273) 2.625 2.573 ( -0.194 0.594 -1.443) 1.573 2.573 ( -0.194 0.594 1.443) 1.573 2.628 ( -1.988 0.132 -0.771) 2.137 2.628 ( -1.988 0.132 0.771) 2.137 2.645 ( -1.047 0.025 -0.637) 1.225 2.645 ( -1.047 0.025 0.637) 1.225 2.706 ( 0.911 1.064 -0.946) 1.690 2.706 ( 0.911 1.064 0.946) 1.690 2.729 ( 0.261 0.584 -0.609) 0.883 2.729 ( 0.261 0.584 0.609) 0.883 2.749 ( 0.926 -0.414 -0.574) 1.166 2.749 ( 0.926 -0.414 0.574) 1.166 2.787 ( 0.750 0.996 -0.578) 1.375 2.787 ( 0.750 0.996 0.578) 1.375 2.830 ( 0.288 -0.014 -0.963) 1.006 2.830 ( 0.288 -0.014 0.963) 1.006 2.860 ( -0.244 0.385 -0.613) 0.764 2.860 ( -0.244 0.385 0.613) 0.764 2.897 ( 0.740 -0.392 -0.710) 1.098 2.897 ( 0.740 -0.392 0.710) 1.098 2.951 ( -0.023 -0.512 -1.242) 1.344 2.951 ( -0.023 -0.512 1.242) 1.344 2.990 ( 1.453 -0.151 -1.504) 2.096 2.990 ( 1.453 -0.151 1.504) 2.096 2.997 ( 1.058 -0.175 -1.338) 1.715 2.997 ( 1.058 -0.175 1.338) 1.715 3.062 ( -0.310 0.347 -0.368) 0.593 3.062 ( -0.310 0.347 0.368) 0.593 3.085 ( 0.102 -0.370 -0.735) 0.829 3.085 ( 0.102 -0.370 0.735) 0.829 3.218 ( 0.690 0.809 -0.470) 1.162 3.218 ( 0.690 0.809 0.470) 1.162 3.252 ( -0.512 0.435 -1.443) 1.591 3.252 ( -0.512 0.435 1.443) 1.591 3.329 ( 0.124 0.086 -2.056) 2.061 3.329 ( 0.124 0.086 2.056) 2.061 3.461 ( -3.472 -0.612 -1.389) 3.789 3.461 ( -3.472 -0.612 1.389) 3.789 3.638 ( 2.689 0.042 -0.677) 2.773 3.638 ( 2.689 0.042 0.677) 2.773 3.906 ( -4.330 -0.503 -0.464) 4.384 3.906 ( -4.330 -0.503 0.464) 4.384 4.658 ( 1.272 0.426 -1.000) 1.673 4.658 ( 1.272 0.426 1.000) 1.673 4.801 ( -2.264 -1.140 -0.640) 2.614 4.801 ( -2.264 -1.140 0.640) 2.614 5.025 ( 0.603 1.143 -0.720) 1.479 5.025 ( 0.603 1.143 0.720) 1.479 5.132 ( -0.489 -3.586 -2.711) 4.522 5.132 ( -0.489 -3.586 2.711) 4.522 5.656 ( -0.422 3.792 -1.346) 4.046 5.656 ( -0.422 3.792 1.346) 4.046 5.764 ( -0.989 -0.240 -1.090) 1.491 5.764 ( -0.989 -0.240 1.090) 1.491 5.810 ( -0.253 0.387 -0.307) 0.555 5.810 ( -0.253 0.387 0.307) 0.555 5.878 ( -0.424 -0.756 -1.587) 1.809 5.878 ( -0.424 -0.756 1.587) 1.809 5.951 ( 2.390 0.711 -0.541) 2.551 5.951 ( 2.390 0.711 0.541) 2.551 6.182 ( 2.299 -5.858 -1.317) 6.429 6.182 ( 2.299 -5.858 1.317) 6.429 6.384 ( 1.349 3.158 -2.250) 4.106 6.384 ( 1.349 3.158 2.250) 4.106 6.709 ( -0.795 -0.550 -3.401) 3.536 6.709 ( -0.795 -0.550 3.401) 3.536 8.921 ( 1.835 -0.105 -1.105) 2.145 8.921 ( 1.835 -0.105 1.105) 2.145 9.026 ( -0.353 0.647 -0.572) 0.933 9.026 ( -0.353 0.647 0.572) 0.933 9.072 ( 0.065 0.436 -0.440) 0.623 9.072 ( 0.065 0.436 0.440) 0.623 9.233 ( -3.790 -0.214 -0.675) 3.855 9.233 ( -3.790 -0.214 0.675) 3.855 11.582 ( 3.153 0.130 -1.049) 3.325 11.582 ( 3.153 0.130 1.049) 3.325 11.649 ( 1.569 0.009 -1.394) 2.099 11.649 ( 1.569 0.009 1.394) 2.099 11.768 ( -0.197 3.078 -0.644) 3.150 11.768 ( -0.197 3.078 0.644) 3.150 11.841 ( -0.553 -2.198 -1.856) 2.930 11.841 ( -0.553 -2.198 1.856) 2.930 11.911 ( 0.734 -0.997 -1.262) 1.768 11.911 ( 0.734 -0.997 1.262) 1.768 12.106 ( -2.366 -0.041 -2.042) 3.126 12.106 ( -2.366 -0.041 2.042) 3.126 17.997 ( -0.002 1.864 -0.326) 1.893 17.997 ( -0.002 1.864 0.326) 1.893 18.064 ( 0.067 -0.917 -0.524) 1.058 18.064 ( 0.067 -0.917 0.524) 1.058 18.774 ( 1.115 1.404 -2.096) 2.758 18.774 ( 1.115 1.404 2.096) 2.758 18.910 ( -0.803 -1.210 -1.733) 2.261 18.910 ( -0.803 -1.210 1.733) 2.261 19.223 ( 0.146 3.014 -0.577) 3.073 19.223 ( 0.146 3.014 0.577) 3.073 19.398 ( -0.544 -4.882 -2.774) 5.642 19.398 ( -0.544 -4.882 2.774) 5.642 19.587 ( 0.442 0.314 -1.358) 1.462 19.587 ( 0.442 0.314 1.358) 1.462 19.770 ( -1.897 -0.480 -1.611) 2.534 19.770 ( -1.897 -0.480 1.611) 2.534 ======================= Grid point 64 (24/27) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 3.474 1.253 -1.705) 4.068 0.587 ( 3.474 1.253 1.705) 4.068 0.627 ( 1.390 -0.945 -1.837) 2.490 0.627 ( 1.390 -0.945 1.837) 2.490 0.668 ( 0.326 2.396 -1.030) 2.628 0.668 ( 0.326 2.396 1.030) 2.628 0.704 ( -1.201 -0.257 -0.872) 1.506 0.704 ( -1.201 -0.257 0.872) 1.506 0.779 ( 0.671 0.496 -0.368) 0.912 0.779 ( 0.671 0.496 0.368) 0.912 0.810 ( -0.716 -0.092 -1.393) 1.569 0.810 ( -0.716 -0.092 1.393) 1.569 0.845 ( 0.095 -0.324 -1.479) 1.517 0.845 ( 0.095 -0.324 1.479) 1.517 0.872 ( -0.366 -0.427 -0.438) 0.713 0.872 ( -0.366 -0.427 0.438) 0.713 0.917 ( -0.193 -0.273 -0.947) 1.005 0.917 ( -0.193 -0.273 0.947) 1.005 0.947 ( -1.569 0.422 -0.866) 1.841 0.947 ( -1.569 0.422 0.866) 1.841 0.982 ( 0.178 0.904 -0.634) 1.118 0.982 ( 0.178 0.904 0.634) 1.118 1.030 ( -1.576 0.647 -0.875) 1.916 1.030 ( -1.576 0.647 0.875) 1.916 1.091 ( 0.536 0.454 -1.226) 1.413 1.091 ( 0.536 0.454 1.226) 1.413 1.100 ( 0.017 -0.465 -1.011) 1.113 1.100 ( 0.017 -0.465 1.011) 1.113 1.148 ( 0.018 0.547 -0.466) 0.719 1.148 ( 0.018 0.547 0.466) 0.719 1.193 ( -0.483 -0.836 -1.855) 2.091 1.193 ( -0.483 -0.836 1.855) 2.091 1.232 ( 0.889 0.857 -1.404) 1.869 1.232 ( 0.889 0.857 1.404) 1.869 1.261 ( 0.343 0.440 -0.901) 1.060 1.261 ( 0.343 0.440 0.901) 1.060 1.349 ( 1.602 -0.242 -1.637) 2.303 1.349 ( 1.602 -0.242 1.637) 2.303 1.382 ( -0.937 -0.373 -0.630) 1.189 1.382 ( -0.937 -0.373 0.630) 1.189 1.422 ( 0.563 0.210 -1.764) 1.863 1.422 ( 0.563 0.210 1.764) 1.863 1.460 ( -0.092 -1.086 -0.641) 1.264 1.460 ( -0.092 -1.086 0.641) 1.264 1.523 ( 0.773 -0.300 -0.739) 1.111 1.523 ( 0.773 -0.300 0.739) 1.111 1.546 ( -0.608 -0.239 -1.351) 1.501 1.546 ( -0.608 -0.239 1.351) 1.501 1.590 ( 0.907 0.098 -0.868) 1.259 1.590 ( 0.907 0.098 0.868) 1.259 1.634 ( 0.210 0.191 -1.252) 1.284 1.634 ( 0.210 0.191 1.252) 1.284 1.668 ( 3.271 0.769 -0.663) 3.425 1.668 ( 3.271 0.769 0.663) 3.425 1.717 ( 0.154 0.498 -1.214) 1.321 1.717 ( 0.154 0.498 1.214) 1.321 1.742 ( 0.992 1.131 -1.087) 1.856 1.742 ( 0.992 1.131 1.087) 1.856 1.778 ( -1.450 0.943 -1.130) 2.066 1.778 ( -1.450 0.943 1.130) 2.066 1.833 ( 1.519 -0.080 -0.553) 1.618 1.833 ( 1.519 -0.080 0.553) 1.618 1.880 ( -1.178 -0.579 -0.974) 1.635 1.880 ( -1.178 -0.579 0.974) 1.635 1.929 ( -1.300 0.727 -0.594) 1.604 1.929 ( -1.300 0.727 0.594) 1.604 1.969 ( -1.152 0.536 -0.989) 1.610 1.969 ( -1.152 0.536 0.989) 1.610 2.037 ( -0.024 0.281 -0.879) 0.923 2.037 ( -0.024 0.281 0.879) 0.923 2.065 ( -1.312 0.385 -1.444) 1.989 2.065 ( -1.312 0.385 1.444) 1.989 2.095 ( -0.310 0.976 -0.683) 1.231 2.095 ( -0.310 0.976 0.683) 1.231 2.133 ( -0.035 -0.278 -0.708) 0.761 2.133 ( -0.035 -0.278 0.708) 0.761 2.172 ( -0.393 -0.649 -0.701) 1.033 2.172 ( -0.393 -0.649 0.701) 1.033 2.252 ( -0.334 -3.448 -1.551) 3.795 2.252 ( -0.334 -3.448 1.551) 3.795 2.344 ( 1.468 -1.584 -0.865) 2.326 2.344 ( 1.468 -1.584 0.865) 2.326 2.373 ( -1.358 -1.552 -0.853) 2.232 2.373 ( -1.358 -1.552 0.853) 2.232 2.438 ( 1.217 -0.157 -1.454) 1.903 2.438 ( 1.217 -0.157 1.454) 1.903 2.467 ( -1.386 -1.178 -1.019) 2.085 2.467 ( -1.386 -1.178 1.019) 2.085 2.508 ( -0.088 1.262 -1.012) 1.620 2.508 ( -0.088 1.262 1.012) 1.620 2.567 ( -0.233 -0.269 -0.798) 0.874 2.567 ( -0.233 -0.269 0.798) 0.874 2.601 ( -0.606 1.107 -0.545) 1.374 2.601 ( -0.606 1.107 0.545) 1.374 2.636 ( -0.189 0.513 -0.130) 0.562 2.636 ( -0.189 0.513 0.130) 0.562 2.718 ( 0.468 1.124 -0.398) 1.281 2.718 ( 0.468 1.124 0.398) 1.281 2.727 ( -0.338 0.339 -0.440) 0.650 2.727 ( -0.338 0.339 0.440) 0.650 2.774 ( 1.258 0.562 -0.238) 1.398 2.774 ( 1.258 0.562 0.238) 1.398 2.799 ( 0.079 0.184 -0.714) 0.742 2.799 ( 0.079 0.184 0.714) 0.742 2.832 ( 0.341 -0.403 -0.952) 1.088 2.832 ( 0.341 -0.403 0.952) 1.088 2.851 ( -0.658 0.328 -0.582) 0.938 2.851 ( -0.658 0.328 0.582) 0.938 2.908 ( 0.314 0.079 -0.560) 0.647 2.908 ( 0.314 0.079 0.560) 0.647 2.952 ( 0.082 -1.039 -0.720) 1.267 2.952 ( 0.082 -1.039 0.720) 1.267 3.010 ( 1.036 -0.487 -1.014) 1.529 3.010 ( 1.036 -0.487 1.014) 1.529 3.023 ( 0.376 -0.992 -1.217) 1.615 3.023 ( 0.376 -0.992 1.217) 1.615 3.065 ( 0.863 0.695 -0.816) 1.376 3.065 ( 0.863 0.695 0.816) 1.376 3.082 ( -0.477 -0.131 -0.828) 0.964 3.082 ( -0.477 -0.131 0.828) 0.964 3.229 ( 0.295 0.823 -0.142) 0.886 3.229 ( 0.295 0.823 0.142) 0.886 3.240 ( -0.436 0.905 -0.645) 1.194 3.240 ( -0.436 0.905 0.645) 1.194 3.340 ( 1.192 -0.219 -1.925) 2.275 3.340 ( 1.192 -0.219 1.925) 2.275 3.393 ( -3.062 -0.671 -1.664) 3.549 3.393 ( -3.062 -0.671 1.664) 3.549 3.702 ( 3.519 0.378 -0.879) 3.647 3.702 ( 3.519 0.378 0.879) 3.647 3.813 ( -4.533 -0.956 -0.731) 4.690 3.813 ( -4.533 -0.956 0.731) 4.690 4.686 ( 1.399 0.698 -0.602) 1.675 4.686 ( 1.399 0.698 0.602) 1.675 4.755 ( -2.033 -1.023 -0.397) 2.310 4.755 ( -2.033 -1.023 0.397) 2.310 5.036 ( 0.366 1.385 -0.322) 1.468 5.036 ( 0.366 1.385 0.322) 1.468 5.121 ( -0.483 -2.199 -1.403) 2.653 5.121 ( -0.483 -2.199 1.403) 2.653 5.650 ( -0.121 3.646 -0.489) 3.681 5.650 ( -0.121 3.646 0.489) 3.681 5.748 ( -0.526 -0.649 -0.527) 0.988 5.748 ( -0.526 -0.649 0.527) 0.988 5.825 ( 1.491 0.490 -0.342) 1.606 5.825 ( 1.491 0.490 0.342) 1.606 5.857 ( -1.598 0.046 -1.047) 1.911 5.857 ( -1.598 0.046 1.047) 1.911 5.975 ( 0.354 2.575 -0.327) 2.619 5.975 ( 0.354 2.575 0.327) 2.619 6.218 ( 0.933 -7.110 -0.700) 7.204 6.218 ( 0.933 -7.110 0.700) 7.204 6.415 ( 1.308 6.391 -1.049) 6.607 6.415 ( 1.308 6.391 1.049) 6.607 6.701 ( -0.150 -4.584 -1.364) 4.785 6.701 ( -0.150 -4.584 1.364) 4.785 8.971 ( 2.988 0.058 -0.260) 3.000 8.971 ( 2.988 0.058 0.260) 3.000 9.014 ( -1.189 0.455 -0.209) 1.290 9.014 ( -1.189 0.455 0.209) 1.290 9.084 ( 1.598 -0.051 -0.264) 1.620 9.084 ( 1.598 -0.051 0.264) 1.620 9.146 ( -4.595 -0.462 -0.315) 4.629 9.146 ( -4.595 -0.462 0.315) 4.629 11.642 ( 2.307 0.734 -0.814) 2.554 11.642 ( 2.307 0.734 0.814) 2.554 11.676 ( 0.893 0.006 -0.926) 1.287 11.676 ( 0.893 0.006 0.926) 1.287 11.766 ( 0.106 2.404 -0.568) 2.473 11.766 ( 0.106 2.404 0.568) 2.473 11.820 ( -1.240 -1.301 -0.849) 1.988 11.820 ( -1.240 -1.301 0.849) 1.988 11.937 ( 1.490 -0.111 -1.282) 1.969 11.937 ( 1.490 -0.111 1.282) 1.969 12.055 ( -2.296 -1.424 -1.199) 2.956 12.055 ( -2.296 -1.424 1.199) 2.956 17.997 ( 0.002 1.868 -0.100) 1.871 17.997 ( 0.002 1.868 0.100) 1.871 18.066 ( 0.048 -0.999 -0.191) 1.018 18.066 ( 0.048 -0.999 0.191) 1.018 18.793 ( 0.632 1.874 -1.083) 2.255 18.793 ( 0.632 1.874 1.083) 2.255 18.895 ( -0.534 -1.755 -0.779) 1.993 18.895 ( -0.534 -1.755 0.779) 1.993 19.225 ( 0.069 3.189 -0.264) 3.201 19.225 ( 0.069 3.189 0.264) 3.201 19.387 ( -0.445 -4.110 -1.271) 4.325 19.387 ( -0.445 -4.110 1.271) 4.325 19.601 ( 0.736 1.759 -0.842) 2.085 19.601 ( 0.736 1.759 0.842) 2.085 19.735 ( -1.335 -2.436 -0.704) 2.866 19.735 ( -1.335 -2.436 0.704) 2.866 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 0.000 0.000) 0.000 0.574 ( 0.000 -0.000 0.000) 0.000 0.621 ( 0.000 0.000 0.000) 0.000 0.621 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 0.000) 0.000 0.690 ( 0.000 0.000 0.000) 0.000 0.690 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 -0.000 -0.000) 0.000 0.797 ( 0.000 -0.000 0.000) 0.000 0.798 ( 0.000 0.000 -0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 -0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 -0.000 0.000) 0.000 0.932 ( 0.000 -0.000 0.000) 0.000 0.975 ( 0.000 0.000 -0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 -0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 -0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 -0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 -0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 -0.000 -0.000) 0.000 1.231 ( 0.000 -0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 -0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 -0.000 -0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 -0.000) 0.000 1.434 ( 0.000 -0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 -0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 -0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 -0.000 -0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 -0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 -0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 -0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 -0.000 0.000) 0.000 2.133 ( 0.000 -0.000 0.000) 0.000 2.193 ( 0.000 -0.000 -0.000) 0.000 2.193 ( 0.000 0.000 -0.000) 0.000 2.196 ( 0.000 -0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 -0.000 -0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 -0.000 -0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 -0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 -0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 -0.000 -0.000) 0.000 2.709 ( 0.000 -0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 -0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 -0.000 -0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 -0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 -0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.768 ( 0.000 -0.000 0.000) 0.000 5.768 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 -0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 5.866 ( 0.000 -0.000 0.000) 0.000 5.866 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 -0.000 -0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.390 ( 0.000 0.000 0.000) 0.000 6.390 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 8.902 ( 0.000 0.000 0.000) 0.000 8.902 ( 0.000 0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 9.079 ( 0.000 0.000 0.000) 0.000 9.079 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 11.548 ( 0.000 0.000 0.000) 0.000 11.548 ( 0.000 0.000 0.000) 0.000 11.631 ( 0.000 0.000 0.000) 0.000 11.631 ( 0.000 0.000 0.000) 0.000 11.797 ( 0.000 0.000 0.000) 0.000 11.797 ( 0.000 0.000 0.000) 0.000 11.838 ( 0.000 -0.000 0.000) 0.000 11.838 ( 0.000 0.000 0.000) 0.000 11.888 ( 0.000 0.000 0.000) 0.000 11.888 ( 0.000 0.000 0.000) 0.000 12.129 ( 0.000 0.000 0.000) 0.000 12.129 ( 0.000 0.000 0.000) 0.000 18.028 ( 0.000 -0.000 0.000) 0.000 18.028 ( 0.000 0.000 0.000) 0.000 18.044 ( 0.000 -0.000 0.000) 0.000 18.044 ( 0.000 0.000 0.000) 0.000 18.777 ( 0.000 0.000 0.000) 0.000 18.777 ( 0.000 0.000 0.000) 0.000 18.906 ( 0.000 0.000 0.000) 0.000 18.906 ( 0.000 0.000 0.000) 0.000 19.281 ( 0.000 -0.000 0.000) 0.000 19.281 ( 0.000 0.000 0.000) 0.000 19.316 ( 0.000 0.000 0.000) 0.000 19.316 ( 0.000 0.000 0.000) 0.000 19.581 ( 0.000 0.000 0.000) 0.000 19.581 ( 0.000 0.000 0.000) 0.000 19.795 ( 0.000 0.000 0.000) 0.000 19.795 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 1.183 0.000 -0.000) 1.183 0.586 ( 1.183 -0.000 0.000) 1.183 0.603 ( -0.624 0.000 0.000) 0.624 0.603 ( -0.624 0.000 0.000) 0.624 0.671 ( 2.375 -0.000 0.000) 2.375 0.671 ( 2.375 0.000 0.000) 2.375 0.697 ( 0.217 -0.000 0.000) 0.217 0.697 ( 0.217 0.000 0.000) 0.217 0.791 ( -0.369 -0.000 0.000) 0.369 0.791 ( -0.369 0.000 0.000) 0.369 0.809 ( 0.833 0.000 0.000) 0.833 0.809 ( 0.833 0.000 0.000) 0.833 0.832 ( 0.509 -0.000 -0.000) 0.509 0.832 ( 0.509 0.000 -0.000) 0.509 0.870 ( -1.632 0.000 0.000) 1.632 0.870 ( -1.632 0.000 0.000) 1.632 0.922 ( -0.769 -0.000 -0.000) 0.769 0.922 ( -0.769 0.000 0.000) 0.769 0.986 ( -0.320 0.000 -0.000) 0.320 0.986 ( -0.320 0.000 0.000) 0.320 1.001 ( 0.207 -0.000 -0.000) 0.207 1.001 ( 0.207 0.000 0.000) 0.207 1.009 ( 0.465 0.000 -0.000) 0.465 1.009 ( 0.465 0.000 0.000) 0.465 1.088 ( -0.082 0.000 0.000) 0.082 1.088 ( -0.082 0.000 0.000) 0.082 1.113 ( -1.227 0.000 0.000) 1.227 1.113 ( -1.227 0.000 0.000) 1.227 1.168 ( -0.461 0.000 0.000) 0.461 1.168 ( -0.461 0.000 0.000) 0.461 1.201 ( -0.640 0.000 0.000) 0.640 1.201 ( -0.640 0.000 0.000) 0.640 1.235 ( 0.774 -0.000 0.000) 0.774 1.235 ( 0.774 0.000 0.000) 0.774 1.245 ( 0.888 -0.000 0.000) 0.888 1.245 ( 0.888 0.000 0.000) 0.888 1.319 ( 1.983 -0.000 0.000) 1.983 1.319 ( 1.983 0.000 0.000) 1.983 1.370 ( 0.476 0.000 0.000) 0.476 1.370 ( 0.476 0.000 0.000) 0.476 1.425 ( 0.062 -0.000 0.000) 0.062 1.425 ( 0.062 0.000 0.000) 0.062 1.442 ( 0.061 -0.000 0.000) 0.061 1.442 ( 0.061 0.000 0.000) 0.061 1.513 ( 0.755 -0.000 0.000) 0.755 1.513 ( 0.755 0.000 0.000) 0.755 1.528 ( 2.241 -0.000 0.000) 2.241 1.528 ( 2.241 0.000 0.000) 2.241 1.577 ( -0.646 0.000 0.000) 0.646 1.577 ( -0.646 0.000 0.000) 0.646 1.631 ( 0.030 0.000 0.000) 0.030 1.631 ( 0.030 0.000 0.000) 0.030 1.655 ( 0.199 0.000 0.000) 0.199 1.655 ( 0.199 0.000 0.000) 0.199 1.701 ( 0.685 0.000 0.000) 0.685 1.701 ( 0.685 0.000 0.000) 0.685 1.744 ( 1.640 -0.000 0.000) 1.640 1.744 ( 1.640 0.000 0.000) 1.640 1.752 ( 1.246 -0.000 0.000) 1.246 1.752 ( 1.246 0.000 0.000) 1.246 1.809 ( 1.272 0.000 0.000) 1.272 1.809 ( 1.272 0.000 0.000) 1.272 1.921 ( -1.723 -0.000 0.000) 1.723 1.921 ( -1.723 0.000 0.000) 1.723 1.944 ( 0.142 0.000 0.000) 0.142 1.944 ( 0.142 0.000 0.000) 0.142 1.997 ( -2.590 0.000 0.000) 2.590 1.997 ( -2.590 0.000 0.000) 2.590 2.071 ( -0.477 -0.000 0.000) 0.477 2.071 ( -0.477 0.000 0.000) 0.477 2.078 ( -1.228 -0.000 0.000) 1.228 2.078 ( -1.228 0.000 0.000) 1.228 2.128 ( 0.005 -0.000 -0.000) 0.005 2.128 ( 0.005 0.000 0.000) 0.005 2.130 ( -0.345 -0.000 0.000) 0.345 2.130 ( -0.345 0.000 -0.000) 0.345 2.191 ( -0.485 -0.000 0.000) 0.485 2.191 ( -0.485 0.000 0.000) 0.485 2.200 ( 0.136 -0.000 0.000) 0.136 2.200 ( 0.136 0.000 -0.000) 0.136 2.310 ( 0.102 0.000 0.000) 0.102 2.310 ( 0.102 0.000 0.000) 0.102 2.387 ( -2.068 0.000 0.000) 2.068 2.387 ( -2.068 0.000 0.000) 2.068 2.410 ( 0.956 0.000 0.000) 0.956 2.410 ( 0.956 0.000 0.000) 0.956 2.470 ( -0.728 0.000 0.000) 0.728 2.470 ( -0.728 0.000 0.000) 0.728 2.557 ( -0.317 -0.000 0.000) 0.317 2.557 ( -0.317 0.000 0.000) 0.317 2.559 ( -0.578 -0.000 -0.000) 0.578 2.559 ( -0.578 0.000 -0.000) 0.578 2.626 ( -0.513 0.000 0.000) 0.513 2.626 ( -0.513 0.000 0.000) 0.513 2.647 ( -1.588 0.000 0.000) 1.588 2.647 ( -1.588 0.000 0.000) 1.588 2.722 ( 0.627 0.000 -0.000) 0.627 2.722 ( 0.627 0.000 0.000) 0.627 2.728 ( 0.680 -0.000 -0.000) 0.680 2.728 ( 0.680 -0.000 0.000) 0.680 2.746 ( 1.330 0.000 0.000) 1.330 2.746 ( 1.330 0.000 0.000) 1.330 2.809 ( -0.039 -0.000 -0.000) 0.039 2.809 ( -0.039 0.000 -0.000) 0.039 2.815 ( 0.337 -0.000 0.000) 0.337 2.815 ( 0.337 0.000 0.000) 0.337 2.871 ( -0.124 0.000 0.000) 0.124 2.871 ( -0.124 0.000 0.000) 0.124 2.889 ( 0.892 -0.000 0.000) 0.892 2.889 ( 0.892 0.000 0.000) 0.892 2.943 ( -0.211 0.000 0.000) 0.211 2.943 ( -0.211 0.000 0.000) 0.211 2.991 ( 1.657 0.000 -0.000) 1.657 2.991 ( 1.657 0.000 -0.000) 1.657 2.996 ( 0.034 0.000 0.000) 0.034 2.996 ( 0.034 0.000 0.000) 0.034 3.069 ( 0.246 0.000 0.000) 0.246 3.069 ( 0.246 0.000 0.000) 0.246 3.078 ( -0.158 0.000 -0.000) 0.158 3.078 ( -0.158 0.000 0.000) 0.158 3.228 ( 0.707 0.000 0.000) 0.707 3.228 ( 0.707 0.000 0.000) 0.707 3.257 ( -0.110 -0.000 0.000) 0.110 3.257 ( -0.110 0.000 0.000) 0.110 3.330 ( -0.211 0.000 0.000) 0.211 3.330 ( -0.211 0.000 0.000) 0.211 3.453 ( -3.398 0.000 0.000) 3.398 3.453 ( -3.398 0.000 0.000) 3.398 3.639 ( 2.658 0.000 0.000) 2.658 3.639 ( 2.658 0.000 0.000) 2.658 3.900 ( -4.451 0.000 0.000) 4.451 3.900 ( -4.451 0.000 0.000) 4.451 4.664 ( 1.396 0.000 0.000) 1.396 4.664 ( 1.396 0.000 0.000) 1.396 4.787 ( -2.232 0.000 0.000) 2.232 4.787 ( -2.232 0.000 0.000) 2.232 5.049 ( 0.788 0.000 0.000) 0.788 5.049 ( 0.788 0.000 0.000) 0.788 5.082 ( 0.501 -0.000 0.000) 0.501 5.082 ( 0.501 0.000 0.000) 0.501 5.707 ( -0.464 0.000 0.000) 0.464 5.707 ( -0.464 0.000 0.000) 0.464 5.755 ( -1.253 -0.000 0.000) 1.253 5.755 ( -1.253 0.000 0.000) 1.253 5.815 ( -0.208 0.000 0.000) 0.208 5.815 ( -0.208 0.000 0.000) 0.208 5.869 ( -0.006 0.000 0.000) 0.006 5.869 ( -0.006 0.000 0.000) 0.006 5.965 ( 5.493 0.000 0.000) 5.493 5.965 ( 5.493 0.000 0.000) 5.493 6.105 ( -0.232 0.000 0.000) 0.232 6.105 ( -0.232 0.000 0.000) 0.232 6.427 ( 3.813 0.000 0.000) 3.813 6.427 ( 3.813 0.000 0.000) 3.813 6.700 ( -3.828 0.000 0.000) 3.828 6.700 ( -3.828 0.000 0.000) 3.828 8.920 ( 1.855 0.000 0.000) 1.855 8.920 ( 1.855 0.000 0.000) 1.855 9.033 ( -0.423 0.000 0.000) 0.423 9.033 ( -0.423 0.000 0.000) 0.423 9.077 ( -0.119 0.000 0.000) 0.119 9.077 ( -0.119 0.000 0.000) 0.119 9.230 ( -4.006 0.000 0.000) 4.006 9.230 ( -4.006 0.000 0.000) 4.006 11.584 ( 3.351 0.000 0.000) 3.351 11.584 ( 3.351 0.000 0.000) 3.351 11.649 ( 1.639 0.000 0.000) 1.639 11.649 ( 1.639 0.000 0.000) 1.639 11.800 ( 0.127 0.000 0.000) 0.127 11.800 ( 0.127 0.000 0.000) 0.127 11.827 ( -1.096 0.000 0.000) 1.096 11.827 ( -1.096 0.000 0.000) 1.096 11.899 ( 1.396 0.000 0.000) 1.396 11.899 ( 1.396 0.000 0.000) 1.396 12.100 ( -2.907 0.000 0.000) 2.907 12.100 ( -2.907 0.000 0.000) 2.907 18.030 ( 0.178 -0.000 0.000) 0.178 18.030 ( 0.178 0.000 0.000) 0.178 18.042 ( -0.149 -0.000 0.000) 0.149 18.042 ( -0.149 0.000 0.000) 0.149 18.793 ( 1.519 0.000 0.000) 1.519 18.793 ( 1.519 0.000 0.000) 1.519 18.893 ( -1.267 0.000 0.000) 1.267 18.893 ( -1.267 0.000 0.000) 1.267 19.288 ( 0.552 -0.000 0.000) 0.552 19.288 ( 0.552 0.000 0.000) 0.552 19.312 ( -0.385 0.000 0.000) 0.385 19.312 ( -0.385 0.000 0.000) 0.385 19.593 ( 1.311 -0.000 0.000) 1.311 19.593 ( 1.311 0.000 0.000) 1.311 19.762 ( -3.037 0.000 0.000) 3.037 19.762 ( -3.037 0.000 0.000) 3.037 ======================= Grid point 78 (27/27) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.667 -0.000 -0.000) 0.667 0.604 ( 0.667 -0.000 0.000) 0.667 0.609 ( 0.710 0.000 -0.000) 0.710 0.609 ( 0.710 0.000 0.000) 0.710 0.694 ( -0.092 -0.000 0.000) 0.092 0.694 ( -0.092 0.000 0.000) 0.092 0.699 ( 0.109 -0.000 0.000) 0.109 0.699 ( 0.109 0.000 0.000) 0.109 0.793 ( 0.728 0.000 0.000) 0.728 0.793 ( 0.728 0.000 0.000) 0.728 0.809 ( -0.740 -0.000 -0.000) 0.740 0.809 ( -0.740 -0.000 0.000) 0.740 0.846 ( 1.039 -0.000 0.000) 1.039 0.846 ( 1.039 0.000 0.000) 1.039 0.858 ( -0.063 0.000 -0.000) 0.063 0.858 ( -0.063 0.000 0.000) 0.063 0.913 ( 0.175 0.000 -0.000) 0.175 0.913 ( 0.175 0.000 0.000) 0.175 0.946 ( -2.974 0.000 -0.000) 2.974 0.946 ( -2.974 0.000 0.000) 2.974 1.017 ( 1.338 -0.000 0.000) 1.338 1.017 ( 1.338 0.000 -0.000) 1.338 1.024 ( 0.880 -0.000 0.000) 0.880 1.024 ( 0.880 0.000 0.000) 0.880 1.084 ( -0.315 0.000 -0.000) 0.315 1.084 ( -0.315 0.000 0.000) 0.315 1.089 ( -1.036 0.000 0.000) 1.036 1.089 ( -1.036 0.000 0.000) 1.036 1.164 ( 0.058 -0.000 0.000) 0.058 1.164 ( 0.058 0.000 0.000) 0.058 1.180 ( -1.361 0.000 -0.000) 1.361 1.180 ( -1.361 -0.000 0.000) 1.361 1.258 ( 1.316 0.000 0.000) 1.316 1.258 ( 1.316 0.000 0.000) 1.316 1.268 ( 0.723 -0.000 0.000) 0.723 1.268 ( 0.723 0.000 0.000) 0.723 1.353 ( 1.352 0.000 0.000) 1.352 1.353 ( 1.352 0.000 0.000) 1.352 1.374 ( -0.519 -0.000 0.000) 0.519 1.374 ( -0.519 0.000 0.000) 0.519 1.422 ( 0.195 -0.000 0.000) 0.195 1.422 ( 0.195 0.000 0.000) 0.195 1.434 ( -0.685 -0.000 0.000) 0.685 1.434 ( -0.685 0.000 0.000) 0.685 1.526 ( 0.836 -0.000 0.000) 0.836 1.526 ( 0.836 0.000 0.000) 0.836 1.545 ( -0.901 -0.000 0.000) 0.901 1.545 ( -0.901 0.000 0.000) 0.901 1.593 ( 2.001 -0.000 0.000) 2.001 1.593 ( 2.001 0.000 0.000) 2.001 1.623 ( -1.110 0.000 0.000) 1.110 1.623 ( -1.110 0.000 0.000) 1.110 1.688 ( 3.247 -0.000 0.000) 3.247 1.688 ( 3.247 0.000 0.000) 3.247 1.720 ( 0.607 0.000 0.000) 0.607 1.720 ( 0.607 0.000 0.000) 0.607 1.773 ( 1.103 -0.000 -0.000) 1.103 1.773 ( 1.103 0.000 0.000) 1.103 1.777 ( 0.844 -0.000 0.000) 0.844 1.777 ( 0.844 0.000 -0.000) 0.844 1.829 ( 0.967 -0.000 0.000) 0.967 1.829 ( 0.967 0.000 0.000) 0.967 1.870 ( -3.191 -0.000 -0.000) 3.191 1.870 ( -3.191 0.000 0.000) 3.191 1.947 ( 0.016 -0.000 0.000) 0.016 1.947 ( 0.016 0.000 0.000) 0.016 1.953 ( -1.194 -0.000 -0.000) 1.194 1.953 ( -1.194 0.000 0.000) 1.194 2.059 ( -0.472 -0.000 -0.000) 0.472 2.059 ( -0.472 -0.000 0.000) 0.472 2.062 ( -0.605 -0.000 -0.000) 0.605 2.062 ( -0.605 0.000 0.000) 0.605 2.123 ( -0.183 -0.000 -0.000) 0.183 2.123 ( -0.183 -0.000 0.000) 0.183 2.125 ( -0.244 0.000 -0.000) 0.244 2.125 ( -0.244 0.000 0.000) 0.244 2.181 ( -0.283 -0.000 0.000) 0.283 2.181 ( -0.283 0.000 0.000) 0.283 2.189 ( -0.954 -0.000 0.000) 0.954 2.189 ( -0.954 0.000 0.000) 0.954 2.325 ( 1.288 -0.000 0.000) 1.288 2.325 ( 1.288 0.000 0.000) 1.288 2.352 ( -1.484 -0.000 0.000) 1.484 2.352 ( -1.484 0.000 0.000) 1.484 2.429 ( 1.029 0.000 0.000) 1.029 2.429 ( 1.029 0.000 0.000) 1.029 2.450 ( -1.195 0.000 0.000) 1.195 2.450 ( -1.195 0.000 0.000) 1.195 2.548 ( -0.397 -0.000 0.000) 0.397 2.548 ( -0.397 0.000 0.000) 0.397 2.548 ( -0.408 -0.000 -0.000) 0.408 2.548 ( -0.408 0.000 -0.000) 0.408 2.627 ( 0.283 0.000 0.000) 0.283 2.627 ( 0.283 0.000 0.000) 0.283 2.631 ( -0.271 -0.000 0.000) 0.271 2.631 ( -0.271 -0.000 0.000) 0.271 2.727 ( -0.100 0.000 0.000) 0.100 2.727 ( -0.100 0.000 0.000) 0.100 2.728 ( 0.029 -0.000 -0.000) 0.029 2.728 ( 0.029 0.000 -0.000) 0.029 2.792 ( 2.442 -0.000 0.000) 2.442 2.792 ( 2.442 0.000 0.000) 2.442 2.808 ( -0.101 -0.000 0.000) 0.101 2.808 ( -0.101 0.000 0.000) 0.101 2.817 ( 0.286 -0.000 0.000) 0.286 2.817 ( 0.286 0.000 0.000) 0.286 2.850 ( -2.033 -0.000 0.000) 2.033 2.850 ( -2.033 0.000 0.000) 2.033 2.914 ( 1.408 -0.000 0.000) 1.408 2.914 ( 1.408 0.000 0.000) 1.408 2.935 ( -0.721 0.000 0.000) 0.721 2.935 ( -0.721 0.000 0.000) 0.721 3.005 ( 0.797 0.000 -0.000) 0.797 3.005 ( 0.797 0.000 0.000) 0.797 3.013 ( 0.292 0.000 0.000) 0.292 3.013 ( 0.292 0.000 0.000) 0.292 3.076 ( 0.373 -0.000 -0.000) 0.373 3.076 ( 0.373 -0.000 0.000) 0.373 3.078 ( 0.121 -0.000 -0.000) 0.121 3.078 ( 0.121 0.000 0.000) 0.121 3.241 ( 0.555 -0.000 0.000) 0.555 3.241 ( 0.555 0.000 0.000) 0.555 3.251 ( -0.497 0.000 0.000) 0.497 3.251 ( -0.497 0.000 0.000) 0.497 3.338 ( 1.290 0.000 0.000) 1.290 3.338 ( 1.290 0.000 0.000) 1.290 3.383 ( -3.333 0.000 0.000) 3.333 3.383 ( -3.333 0.000 0.000) 3.333 3.707 ( 4.300 0.000 0.000) 4.300 3.707 ( 4.300 0.000 0.000) 4.300 3.800 ( -5.356 0.000 0.000) 5.356 3.800 ( -5.356 0.000 0.000) 5.356 4.697 ( 2.015 -0.000 0.000) 2.015 4.697 ( 2.015 0.000 0.000) 2.015 4.740 ( -2.451 0.000 0.000) 2.451 4.740 ( -2.451 0.000 0.000) 2.451 5.066 ( 0.914 -0.000 -0.000) 0.914 5.066 ( 0.914 0.000 0.000) 0.914 5.081 ( -0.580 -0.000 0.000) 0.580 5.081 ( -0.580 0.000 0.000) 0.580 5.707 ( 0.581 0.000 0.000) 0.581 5.707 ( 0.581 0.000 0.000) 0.581 5.727 ( -1.427 -0.000 0.000) 1.427 5.727 ( -1.427 0.000 0.000) 1.427 5.831 ( 1.485 0.000 0.000) 1.485 5.831 ( 1.485 0.000 0.000) 1.485 5.858 ( -1.131 0.000 0.000) 1.131 5.858 ( -1.131 0.000 0.000) 1.131 6.047 ( 2.963 -0.000 0.000) 2.963 6.047 ( 2.963 0.000 0.000) 2.963 6.088 ( -1.557 -0.000 0.000) 1.557 6.088 ( -1.557 0.000 0.000) 1.557 6.522 ( 5.461 -0.000 0.000) 5.461 6.522 ( 5.461 0.000 0.000) 5.461 6.618 ( -4.540 -0.000 0.000) 4.540 6.618 ( -4.540 0.000 0.000) 4.540 8.972 ( 3.227 0.000 0.000) 3.227 8.972 ( 3.227 0.000 0.000) 3.227 9.018 ( -1.373 0.000 0.000) 1.373 9.018 ( -1.373 0.000 0.000) 1.373 9.084 ( 1.222 0.000 0.000) 1.222 9.084 ( 1.222 0.000 0.000) 1.222 9.141 ( -4.589 0.000 0.000) 4.589 9.141 ( -4.589 0.000 0.000) 4.589 11.652 ( 3.019 0.000 0.000) 3.019 11.652 ( 3.019 0.000 0.000) 3.019 11.676 ( 0.583 -0.000 0.000) 0.583 11.676 ( 0.583 0.000 0.000) 0.583 11.796 ( -0.335 -0.000 0.000) 0.335 11.796 ( -0.335 0.000 0.000) 0.335 11.802 ( -1.103 -0.000 0.000) 1.103 11.802 ( -1.103 0.000 0.000) 1.103 11.947 ( 3.615 -0.000 0.000) 3.615 11.947 ( 3.615 0.000 0.000) 3.615 12.027 ( -4.370 0.000 0.000) 4.370 12.027 ( -4.370 0.000 0.000) 4.370 18.034 ( 0.249 -0.000 0.000) 0.249 18.034 ( 0.249 0.000 0.000) 0.249 18.039 ( -0.227 -0.000 0.000) 0.227 18.039 ( -0.227 0.000 0.000) 0.227 18.827 ( 1.870 0.000 0.000) 1.870 18.827 ( 1.870 0.000 0.000) 1.870 18.862 ( -1.791 -0.000 0.000) 1.791 18.862 ( -1.791 0.000 0.000) 1.791 19.297 ( 0.394 -0.000 0.000) 0.394 19.297 ( 0.394 0.000 0.000) 0.394 19.304 ( -0.386 -0.000 -0.000) 0.386 19.304 ( -0.386 0.000 0.000) 0.386 19.633 ( 2.760 -0.000 0.000) 2.760 19.633 ( 2.760 0.000 0.000) 2.760 19.695 ( -3.616 -0.000 0.000) 3.616 19.695 ( -3.616 0.000 0.000) 3.616 =================== 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 3/15360 10.0 8.506 6.385 7.071 0.000 0.000 0.000 3/15360 20.0 1.919 1.496 1.616 0.000 0.000 0.000 3/15360 30.0 1.011 0.802 0.858 0.000 0.000 0.000 3/15360 40.0 0.690 0.550 0.586 0.000 0.000 0.000 3/15360 50.0 0.528 0.421 0.448 0.000 0.000 0.000 3/15360 60.0 0.430 0.342 0.363 0.000 0.000 0.000 3/15360 70.0 0.364 0.289 0.306 0.000 0.000 0.000 3/15360 80.0 0.316 0.251 0.265 0.000 0.000 0.000 3/15360 90.0 0.279 0.222 0.234 0.000 0.000 0.000 3/15360 100.0 0.251 0.199 0.209 0.000 0.000 0.000 3/15360 110.0 0.228 0.181 0.190 0.000 0.000 0.000 3/15360 120.0 0.209 0.166 0.173 0.000 0.000 0.000 3/15360 130.0 0.193 0.153 0.160 0.000 0.000 0.000 3/15360 140.0 0.179 0.142 0.148 0.000 0.000 0.000 3/15360 150.0 0.168 0.133 0.138 0.000 0.000 0.000 3/15360 160.0 0.157 0.125 0.130 0.000 0.000 0.000 3/15360 170.0 0.148 0.118 0.122 0.000 0.000 0.000 3/15360 180.0 0.140 0.112 0.115 0.000 0.000 0.000 3/15360 190.0 0.133 0.106 0.109 0.000 0.000 0.000 3/15360 200.0 0.127 0.101 0.104 0.000 0.000 0.000 3/15360 210.0 0.121 0.097 0.099 0.000 0.000 0.000 3/15360 220.0 0.116 0.092 0.095 0.000 0.000 0.000 3/15360 230.0 0.111 0.089 0.091 0.000 0.000 0.000 3/15360 240.0 0.106 0.085 0.087 0.000 0.000 0.000 3/15360 250.0 0.102 0.082 0.084 0.000 0.000 0.000 3/15360 260.0 0.098 0.079 0.081 0.000 0.000 0.000 3/15360 270.0 0.095 0.076 0.078 0.000 0.000 0.000 3/15360 280.0 0.092 0.074 0.075 0.000 0.000 0.000 3/15360 290.0 0.089 0.072 0.073 0.000 0.000 0.000 3/15360 300.0 0.086 0.069 0.070 0.000 0.000 0.000 3/15360 310.0 0.083 0.067 0.068 0.000 0.000 0.000 3/15360 320.0 0.080 0.065 0.066 0.000 0.000 0.000 3/15360 330.0 0.078 0.063 0.064 0.000 0.000 0.000 3/15360 340.0 0.076 0.062 0.062 0.000 0.000 0.000 3/15360 350.0 0.074 0.060 0.060 0.000 0.000 0.000 3/15360 360.0 0.072 0.058 0.059 0.000 0.000 0.000 3/15360 370.0 0.070 0.057 0.057 0.000 0.000 0.000 3/15360 380.0 0.068 0.056 0.056 0.000 0.000 0.000 3/15360 390.0 0.066 0.054 0.054 0.000 0.000 0.000 3/15360 400.0 0.065 0.053 0.053 0.000 0.000 0.000 3/15360 410.0 0.063 0.052 0.052 0.000 0.000 0.000 3/15360 420.0 0.062 0.051 0.051 0.000 0.000 0.000 3/15360 430.0 0.060 0.049 0.049 0.000 0.000 0.000 3/15360 440.0 0.059 0.048 0.048 0.000 0.000 0.000 3/15360 450.0 0.058 0.047 0.047 0.000 0.000 0.000 3/15360 460.0 0.057 0.046 0.046 0.000 0.000 0.000 3/15360 470.0 0.055 0.045 0.045 0.000 0.000 0.000 3/15360 480.0 0.054 0.045 0.044 0.000 0.000 0.000 3/15360 490.0 0.053 0.044 0.044 0.000 0.000 0.000 3/15360 500.0 0.052 0.043 0.043 0.000 0.000 0.000 3/15360 510.0 0.051 0.042 0.042 0.000 0.000 0.000 3/15360 520.0 0.050 0.041 0.041 0.000 0.000 0.000 3/15360 530.0 0.049 0.041 0.040 0.000 0.000 0.000 3/15360 540.0 0.048 0.040 0.040 0.000 0.000 0.000 3/15360 550.0 0.047 0.039 0.039 0.000 0.000 0.000 3/15360 560.0 0.047 0.038 0.038 0.000 0.000 0.000 3/15360 570.0 0.046 0.038 0.038 0.000 0.000 0.000 3/15360 580.0 0.045 0.037 0.037 0.000 0.000 0.000 3/15360 590.0 0.044 0.037 0.036 0.000 0.000 0.000 3/15360 600.0 0.044 0.036 0.036 0.000 0.000 0.000 3/15360 610.0 0.043 0.035 0.035 0.000 0.000 0.000 3/15360 620.0 0.042 0.035 0.035 0.000 0.000 0.000 3/15360 630.0 0.042 0.034 0.034 0.000 0.000 0.000 3/15360 640.0 0.041 0.034 0.034 0.000 0.000 0.000 3/15360 650.0 0.040 0.033 0.033 0.000 0.000 0.000 3/15360 660.0 0.040 0.033 0.033 0.000 0.000 0.000 3/15360 670.0 0.039 0.032 0.032 0.000 0.000 0.000 3/15360 680.0 0.038 0.032 0.032 0.000 0.000 0.000 3/15360 690.0 0.038 0.031 0.031 0.000 0.000 0.000 3/15360 700.0 0.037 0.031 0.031 0.000 0.000 0.000 3/15360 710.0 0.037 0.031 0.030 0.000 0.000 0.000 3/15360 720.0 0.036 0.030 0.030 0.000 0.000 0.000 3/15360 730.0 0.036 0.030 0.029 0.000 0.000 0.000 3/15360 740.0 0.035 0.029 0.029 0.000 0.000 0.000 3/15360 750.0 0.035 0.029 0.029 0.000 0.000 0.000 3/15360 760.0 0.034 0.029 0.028 0.000 0.000 0.000 3/15360 770.0 0.034 0.028 0.028 0.000 0.000 0.000 3/15360 780.0 0.034 0.028 0.028 0.000 0.000 0.000 3/15360 790.0 0.033 0.028 0.027 0.000 0.000 0.000 3/15360 800.0 0.033 0.027 0.027 0.000 0.000 0.000 3/15360 810.0 0.032 0.027 0.027 0.000 0.000 0.000 3/15360 820.0 0.032 0.027 0.026 0.000 0.000 0.000 3/15360 830.0 0.032 0.026 0.026 0.000 0.000 0.000 3/15360 840.0 0.031 0.026 0.026 0.000 0.000 0.000 3/15360 850.0 0.031 0.026 0.025 0.000 0.000 0.000 3/15360 860.0 0.031 0.025 0.025 0.000 0.000 0.000 3/15360 870.0 0.030 0.025 0.025 0.000 0.000 0.000 3/15360 880.0 0.030 0.025 0.024 0.000 0.000 0.000 3/15360 890.0 0.029 0.025 0.024 0.000 0.000 0.000 3/15360 900.0 0.029 0.024 0.024 0.000 0.000 0.000 3/15360 910.0 0.029 0.024 0.024 0.000 0.000 0.000 3/15360 920.0 0.029 0.024 0.023 0.000 0.000 0.000 3/15360 930.0 0.028 0.023 0.023 0.000 0.000 0.000 3/15360 940.0 0.028 0.023 0.023 0.000 0.000 0.000 3/15360 950.0 0.028 0.023 0.023 0.000 0.000 0.000 3/15360 960.0 0.027 0.023 0.022 0.000 0.000 0.000 3/15360 970.0 0.027 0.023 0.022 0.000 0.000 0.000 3/15360 980.0 0.027 0.022 0.022 0.000 0.000 0.000 3/15360 990.0 0.027 0.022 0.022 0.000 0.000 0.000 3/15360 1000.0 0.026 0.022 0.022 0.000 0.000 0.000 3/15360 Thermal conductivity related properties were written into "kappa-m544.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:34:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|