----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:09:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.263246240862520 0.000000000000000 0.000000000000000 b 0.000000000000000 8.151606500000002 0.000000000000000 c -5.394065366189219 0.000000000000000 24.246464776788518 Atomic positions (fractional): *1 K 0.21084197610010 0.92779879943878 0.19854128932077 39.098 2 K 0.21084197610010 0.57220120056122 0.69854128932077 39.098 *3 K 0.33850098969773 0.54412612846038 0.43516598111072 39.098 *4 K 0.61773215300015 0.14132035139883 0.45193821863312 39.098 5 K 0.33850098969773 0.95587387153962 0.93516598111072 39.098 *6 K 0.85634988731149 0.59028440732389 0.45905229115984 39.098 *7 K 0.76425697200548 0.56615900546686 0.71438186724918 39.098 *8 K 0.73765876970806 0.93756379848479 0.59104358369996 39.098 9 K 0.78915802389990 0.42779879943878 0.30145871067923 39.098 10 K 0.85634988731149 0.90971559267611 0.95905229115984 39.098 11 K 0.61773215300015 0.35867964860118 0.95193821863312 39.098 *12 K 0.07267156749222 0.93485589383059 0.57799655904789 39.098 *13 K 0.51501404202972 0.07980576122654 0.27225824377243 39.098 14 K 0.14365011268851 0.09028440732389 0.04094770884016 39.098 15 K 0.92732843250778 0.43485589383059 0.92200344095211 39.098 *16 K 0.04171759273418 0.76778657418305 0.33137820360677 39.098 17 K 0.48498595797028 0.57980576122654 0.22774175622758 39.098 18 K 0.66149901030227 0.45587387153962 0.56483401888928 39.098 19 K 0.76425697200548 0.93384099453314 0.21438186724918 39.098 20 K 0.26234123029194 0.06243620151521 0.40895641630004 39.098 21 K 0.78915802389990 0.07220120056122 0.80145871067923 39.098 22 K 0.04171759273418 0.73221342581695 0.83137820360677 39.098 23 K 0.95828240726582 0.26778657418305 0.16862179639323 39.098 24 K 0.38226784699985 0.85867964860117 0.54806178136688 39.098 25 K 0.14365011268851 0.40971559267611 0.54094770884016 39.098 26 K 0.51501404202972 0.42019423877346 0.77225824377243 39.098 27 K 0.66149901030227 0.04412612846038 0.06483401888928 39.098 28 K 0.95828240726582 0.23221342581695 0.66862179639323 39.098 29 K 0.23574302799452 0.43384099453314 0.28561813275082 39.098 30 K 0.38226784699985 0.64132035139883 0.04806178136688 39.098 31 K 0.48498595797028 0.92019423877346 0.72774175622757 39.098 32 K 0.23574302799452 0.06615900546686 0.78561813275082 39.098 33 K 0.07267156749222 0.56514410616941 0.07799655904789 39.098 34 K 0.73765876970806 0.56243620151521 0.09104358369996 39.098 35 K 0.92732843250778 0.06514410616941 0.42200344095211 39.098 36 K 0.26234123029194 0.43756379848479 0.90895641630004 39.098 *37 In 0.44452291643178 0.29739285034054 0.62790466596086 114.818 38 In 0.44452291643178 0.20260714965946 0.12790466596086 114.818 39 In 0.55547708356822 0.70260714965946 0.37209533403914 114.818 40 In 0.55547708356822 0.79739285034054 0.87209533403914 114.818 *41 Se 0.06376639065816 0.38934435329304 0.37852553248921 78.960 42 Se 0.06376639065816 0.11065564670696 0.87852553248920 78.960 *43 Se 0.87754653058990 0.23668939684231 0.53341673087768 78.960 44 Se 0.93623360934184 0.61065564670696 0.62147446751080 78.960 *45 Se 0.53337219523473 0.38871861999872 0.35193621991183 78.960 *46 Se 0.73590542794510 0.81811533211462 0.33500070728647 78.960 *47 Se 0.34402489163913 0.81209516769798 0.32061422184470 78.960 *48 Se 0.40872321119692 0.25749548963297 0.02280959128615 78.960 49 Se 0.26409457205490 0.31811533211463 0.16499929271353 78.960 *50 Se 0.97438846122434 0.67345221022524 0.19277705642521 78.960 51 Se 0.46662780476527 0.88871861999872 0.14806378008817 78.960 52 Se 0.65597510836087 0.31209516769798 0.17938577815530 78.960 53 Se 0.53337219523473 0.11128138000128 0.85193621991183 78.960 54 Se 0.59127678880308 0.75749548963297 0.47719040871385 78.960 55 Se 0.12245346941010 0.76331060315769 0.46658326912232 78.960 56 Se 0.65597510836087 0.18790483230202 0.67938577815530 78.960 57 Se 0.40872321119692 0.24250451036703 0.52280959128615 78.960 58 Se 0.26409457205490 0.18188466788537 0.66499929271353 78.960 59 Se 0.02561153877566 0.32654778977476 0.80722294357479 78.960 60 Se 0.59127678880308 0.74250451036703 0.97719040871385 78.960 61 Se 0.93623360934184 0.88934435329304 0.12147446751080 78.960 62 Se 0.12245346941010 0.73668939684231 0.96658326912232 78.960 63 Se 0.87754653058990 0.26331060315769 0.03341673087768 78.960 64 Se 0.97438846122434 0.82654778977476 0.69277705642521 78.960 65 Se 0.34402489163913 0.68790483230202 0.82061422184470 78.960 66 Se 0.02561153877566 0.17345221022524 0.30722294357479 78.960 67 Se 0.46662780476527 0.61128138000128 0.64806378008817 78.960 68 Se 0.73590542794510 0.68188466788538 0.83500070728647 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.263246240862520 0.000000000000000 0.000000000000000 b 0.000000000000000 8.151606500000002 0.000000000000000 c -5.394065366189219 0.000000000000000 24.246464776788518 Atomic positions (fractional): *1 K 0.21084197610010 0.92779879943878 0.19854128932077 39.098 > 1 2 K 0.21084197610010 0.57220120056122 0.69854128932077 39.098 > 2 *3 K 0.33850098969773 0.54412612846038 0.43516598111072 39.098 > 3 *4 K 0.61773215300015 0.14132035139883 0.45193821863312 39.098 > 4 5 K 0.33850098969773 0.95587387153962 0.93516598111072 39.098 > 5 *6 K 0.85634988731149 0.59028440732389 0.45905229115984 39.098 > 6 *7 K 0.76425697200548 0.56615900546686 0.71438186724918 39.098 > 7 *8 K 0.73765876970806 0.93756379848479 0.59104358369996 39.098 > 8 9 K 0.78915802389990 0.42779879943878 0.30145871067923 39.098 > 9 10 K 0.85634988731149 0.90971559267611 0.95905229115984 39.098 > 10 11 K 0.61773215300015 0.35867964860118 0.95193821863312 39.098 > 11 *12 K 0.07267156749222 0.93485589383059 0.57799655904789 39.098 > 12 *13 K 0.51501404202972 0.07980576122654 0.27225824377243 39.098 > 13 14 K 0.14365011268851 0.09028440732389 0.04094770884016 39.098 > 14 15 K 0.92732843250778 0.43485589383059 0.92200344095211 39.098 > 15 *16 K 0.04171759273418 0.76778657418305 0.33137820360677 39.098 > 16 17 K 0.48498595797028 0.57980576122654 0.22774175622758 39.098 > 17 18 K 0.66149901030227 0.45587387153962 0.56483401888928 39.098 > 18 19 K 0.76425697200548 0.93384099453314 0.21438186724918 39.098 > 19 20 K 0.26234123029194 0.06243620151521 0.40895641630004 39.098 > 20 21 K 0.78915802389990 0.07220120056122 0.80145871067923 39.098 > 21 22 K 0.04171759273418 0.73221342581695 0.83137820360677 39.098 > 22 23 K 0.95828240726582 0.26778657418305 0.16862179639323 39.098 > 23 24 K 0.38226784699985 0.85867964860117 0.54806178136688 39.098 > 24 25 K 0.14365011268851 0.40971559267611 0.54094770884016 39.098 > 25 26 K 0.51501404202972 0.42019423877346 0.77225824377243 39.098 > 26 27 K 0.66149901030227 0.04412612846038 0.06483401888928 39.098 > 27 28 K 0.95828240726582 0.23221342581695 0.66862179639323 39.098 > 28 29 K 0.23574302799452 0.43384099453314 0.28561813275082 39.098 > 29 30 K 0.38226784699985 0.64132035139883 0.04806178136688 39.098 > 30 31 K 0.48498595797028 0.92019423877346 0.72774175622757 39.098 > 31 32 K 0.23574302799452 0.06615900546686 0.78561813275082 39.098 > 32 33 K 0.07267156749222 0.56514410616941 0.07799655904789 39.098 > 33 34 K 0.73765876970806 0.56243620151521 0.09104358369996 39.098 > 34 35 K 0.92732843250778 0.06514410616941 0.42200344095211 39.098 > 35 36 K 0.26234123029194 0.43756379848479 0.90895641630004 39.098 > 36 *37 In 0.44452291643178 0.29739285034054 0.62790466596086 114.818 > 37 38 In 0.44452291643178 0.20260714965946 0.12790466596086 114.818 > 38 39 In 0.55547708356822 0.70260714965946 0.37209533403914 114.818 > 39 40 In 0.55547708356822 0.79739285034054 0.87209533403914 114.818 > 40 *41 Se 0.06376639065816 0.38934435329304 0.37852553248921 78.960 > 41 42 Se 0.06376639065816 0.11065564670696 0.87852553248920 78.960 > 42 *43 Se 0.87754653058990 0.23668939684231 0.53341673087768 78.960 > 43 44 Se 0.93623360934184 0.61065564670696 0.62147446751080 78.960 > 44 *45 Se 0.53337219523473 0.38871861999872 0.35193621991183 78.960 > 45 *46 Se 0.73590542794510 0.81811533211462 0.33500070728647 78.960 > 46 *47 Se 0.34402489163913 0.81209516769798 0.32061422184470 78.960 > 47 *48 Se 0.40872321119692 0.25749548963297 0.02280959128615 78.960 > 48 49 Se 0.26409457205490 0.31811533211463 0.16499929271353 78.960 > 49 *50 Se 0.97438846122434 0.67345221022524 0.19277705642521 78.960 > 50 51 Se 0.46662780476527 0.88871861999872 0.14806378008817 78.960 > 51 52 Se 0.65597510836087 0.31209516769798 0.17938577815530 78.960 > 52 53 Se 0.53337219523473 0.11128138000128 0.85193621991183 78.960 > 53 54 Se 0.59127678880308 0.75749548963297 0.47719040871385 78.960 > 54 55 Se 0.12245346941010 0.76331060315769 0.46658326912232 78.960 > 55 56 Se 0.65597510836087 0.18790483230202 0.67938577815530 78.960 > 56 57 Se 0.40872321119692 0.24250451036703 0.52280959128615 78.960 > 57 58 Se 0.26409457205490 0.18188466788537 0.66499929271353 78.960 > 58 59 Se 0.02561153877566 0.32654778977476 0.80722294357479 78.960 > 59 60 Se 0.59127678880308 0.74250451036703 0.97719040871385 78.960 > 60 61 Se 0.93623360934184 0.88934435329304 0.12147446751080 78.960 > 61 62 Se 0.12245346941010 0.73668939684231 0.96658326912232 78.960 > 62 63 Se 0.87754653058990 0.26331060315769 0.03341673087768 78.960 > 63 64 Se 0.97438846122434 0.82654778977476 0.69277705642521 78.960 > 64 65 Se 0.34402489163913 0.68790483230202 0.82061422184470 78.960 > 65 66 Se 0.02561153877566 0.17345221022524 0.30722294357479 78.960 > 66 67 Se 0.46662780476527 0.61128138000128 0.64806378008817 78.960 > 67 68 Se 0.73590542794510 0.68188466788538 0.83500070728647 78.960 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.263246240862520 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303213000000003 0.000000000000000 c -5.394065366189219 0.000000000000000 24.246464776788518 Atomic positions (fractional): *1 K 0.21084197610010 0.46389939971939 0.19854128932077 39.098 > 1 2 K 0.21084197610010 0.96389939971939 0.19854128932077 39.098 > 1 3 K 0.21084197610010 0.28610060028061 0.69854128932077 39.098 > 2 4 K 0.21084197610010 0.78610060028061 0.69854128932077 39.098 > 2 *5 K 0.33850098969773 0.27206306423019 0.43516598111072 39.098 > 3 6 K 0.33850098969773 0.77206306423019 0.43516598111072 39.098 > 3 *7 K 0.61773215300015 0.07066017569941 0.45193821863312 39.098 > 4 8 K 0.61773215300015 0.57066017569941 0.45193821863312 39.098 > 4 9 K 0.33850098969773 0.47793693576981 0.93516598111072 39.098 > 5 10 K 0.33850098969773 0.97793693576981 0.93516598111072 39.098 > 5 *11 K 0.85634988731149 0.29514220366195 0.45905229115984 39.098 > 6 12 K 0.85634988731149 0.79514220366195 0.45905229115984 39.098 > 6 *13 K 0.76425697200548 0.28307950273343 0.71438186724918 39.098 > 7 14 K 0.76425697200548 0.78307950273343 0.71438186724918 39.098 > 7 *15 K 0.73765876970806 0.46878189924239 0.59104358369996 39.098 > 8 16 K 0.73765876970806 0.96878189924239 0.59104358369996 39.098 > 8 17 K 0.78915802389990 0.21389939971939 0.30145871067923 39.098 > 9 18 K 0.78915802389990 0.71389939971939 0.30145871067923 39.098 > 9 19 K 0.85634988731149 0.45485779633805 0.95905229115984 39.098 > 10 20 K 0.85634988731149 0.95485779633805 0.95905229115984 39.098 > 10 21 K 0.61773215300015 0.17933982430059 0.95193821863312 39.098 > 11 22 K 0.61773215300015 0.67933982430059 0.95193821863312 39.098 > 11 *23 K 0.07267156749222 0.46742794691529 0.57799655904789 39.098 > 12 24 K 0.07267156749222 0.96742794691529 0.57799655904789 39.098 > 12 *25 K 0.51501404202972 0.03990288061327 0.27225824377243 39.098 > 13 26 K 0.51501404202972 0.53990288061327 0.27225824377243 39.098 > 13 27 K 0.14365011268851 0.04514220366195 0.04094770884016 39.098 > 14 28 K 0.14365011268851 0.54514220366195 0.04094770884016 39.098 > 14 29 K 0.92732843250778 0.21742794691529 0.92200344095211 39.098 > 15 30 K 0.92732843250778 0.71742794691529 0.92200344095211 39.098 > 15 *31 K 0.04171759273418 0.38389328709153 0.33137820360677 39.098 > 16 32 K 0.04171759273418 0.88389328709153 0.33137820360677 39.098 > 16 33 K 0.48498595797028 0.28990288061327 0.22774175622758 39.098 > 17 34 K 0.48498595797028 0.78990288061327 0.22774175622758 39.098 > 17 35 K 0.66149901030227 0.22793693576981 0.56483401888928 39.098 > 18 36 K 0.66149901030227 0.72793693576981 0.56483401888928 39.098 > 18 37 K 0.76425697200548 0.46692049726657 0.21438186724918 39.098 > 19 38 K 0.76425697200548 0.96692049726657 0.21438186724918 39.098 > 19 39 K 0.26234123029194 0.03121810075761 0.40895641630004 39.098 > 20 40 K 0.26234123029194 0.53121810075761 0.40895641630004 39.098 > 20 41 K 0.78915802389990 0.03610060028061 0.80145871067923 39.098 > 21 42 K 0.78915802389990 0.53610060028061 0.80145871067923 39.098 > 21 43 K 0.04171759273418 0.36610671290847 0.83137820360677 39.098 > 22 44 K 0.04171759273418 0.86610671290847 0.83137820360677 39.098 > 22 45 K 0.95828240726582 0.13389328709153 0.16862179639323 39.098 > 23 46 K 0.95828240726582 0.63389328709153 0.16862179639323 39.098 > 23 47 K 0.38226784699985 0.42933982430059 0.54806178136688 39.098 > 24 48 K 0.38226784699985 0.92933982430059 0.54806178136688 39.098 > 24 49 K 0.14365011268851 0.20485779633805 0.54094770884016 39.098 > 25 50 K 0.14365011268851 0.70485779633805 0.54094770884016 39.098 > 25 51 K 0.51501404202972 0.21009711938673 0.77225824377243 39.098 > 26 52 K 0.51501404202972 0.71009711938673 0.77225824377243 39.098 > 26 53 K 0.66149901030227 0.02206306423019 0.06483401888928 39.098 > 27 54 K 0.66149901030227 0.52206306423019 0.06483401888928 39.098 > 27 55 K 0.95828240726582 0.11610671290847 0.66862179639323 39.098 > 28 56 K 0.95828240726582 0.61610671290847 0.66862179639323 39.098 > 28 57 K 0.23574302799452 0.21692049726657 0.28561813275082 39.098 > 29 58 K 0.23574302799452 0.71692049726657 0.28561813275082 39.098 > 29 59 K 0.38226784699985 0.32066017569941 0.04806178136688 39.098 > 30 60 K 0.38226784699985 0.82066017569941 0.04806178136688 39.098 > 30 61 K 0.48498595797028 0.46009711938673 0.72774175622757 39.098 > 31 62 K 0.48498595797028 0.96009711938673 0.72774175622757 39.098 > 31 63 K 0.23574302799452 0.03307950273343 0.78561813275082 39.098 > 32 64 K 0.23574302799452 0.53307950273343 0.78561813275082 39.098 > 32 65 K 0.07267156749222 0.28257205308471 0.07799655904789 39.098 > 33 66 K 0.07267156749222 0.78257205308471 0.07799655904789 39.098 > 33 67 K 0.73765876970806 0.28121810075761 0.09104358369996 39.098 > 34 68 K 0.73765876970806 0.78121810075761 0.09104358369996 39.098 > 34 69 K 0.92732843250778 0.03257205308471 0.42200344095211 39.098 > 35 70 K 0.92732843250778 0.53257205308471 0.42200344095211 39.098 > 35 71 K 0.26234123029194 0.21878189924239 0.90895641630004 39.098 > 36 72 K 0.26234123029194 0.71878189924239 0.90895641630004 39.098 > 36 *73 In 0.44452291643178 0.14869642517027 0.62790466596086 114.818 > 37 74 In 0.44452291643178 0.64869642517027 0.62790466596086 114.818 > 37 75 In 0.44452291643178 0.10130357482973 0.12790466596086 114.818 > 38 76 In 0.44452291643178 0.60130357482973 0.12790466596086 114.818 > 38 77 In 0.55547708356822 0.35130357482973 0.37209533403914 114.818 > 39 78 In 0.55547708356822 0.85130357482973 0.37209533403914 114.818 > 39 79 In 0.55547708356822 0.39869642517027 0.87209533403914 114.818 > 40 80 In 0.55547708356822 0.89869642517027 0.87209533403914 114.818 > 40 *81 Se 0.06376639065816 0.19467217664652 0.37852553248921 78.960 > 41 82 Se 0.06376639065816 0.69467217664652 0.37852553248921 78.960 > 41 83 Se 0.06376639065816 0.05532782335348 0.87852553248920 78.960 > 42 84 Se 0.06376639065816 0.55532782335348 0.87852553248920 78.960 > 42 *85 Se 0.87754653058990 0.11834469842115 0.53341673087768 78.960 > 43 86 Se 0.87754653058990 0.61834469842115 0.53341673087768 78.960 > 43 87 Se 0.93623360934184 0.30532782335348 0.62147446751080 78.960 > 44 88 Se 0.93623360934184 0.80532782335348 0.62147446751080 78.960 > 44 *89 Se 0.53337219523473 0.19435930999936 0.35193621991183 78.960 > 45 90 Se 0.53337219523473 0.69435930999936 0.35193621991183 78.960 > 45 *91 Se 0.73590542794510 0.40905766605731 0.33500070728647 78.960 > 46 92 Se 0.73590542794510 0.90905766605731 0.33500070728647 78.960 > 46 *93 Se 0.34402489163913 0.40604758384899 0.32061422184470 78.960 > 47 94 Se 0.34402489163913 0.90604758384899 0.32061422184470 78.960 > 47 *95 Se 0.40872321119692 0.12874774481648 0.02280959128615 78.960 > 48 96 Se 0.40872321119692 0.62874774481648 0.02280959128615 78.960 > 48 97 Se 0.26409457205490 0.15905766605731 0.16499929271353 78.960 > 49 98 Se 0.26409457205490 0.65905766605731 0.16499929271353 78.960 > 49 *99 Se 0.97438846122434 0.33672610511262 0.19277705642521 78.960 > 50 100 Se 0.97438846122434 0.83672610511262 0.19277705642521 78.960 > 50 101 Se 0.46662780476527 0.44435930999936 0.14806378008817 78.960 > 51 102 Se 0.46662780476527 0.94435930999936 0.14806378008817 78.960 > 51 103 Se 0.65597510836087 0.15604758384899 0.17938577815530 78.960 > 52 104 Se 0.65597510836087 0.65604758384899 0.17938577815530 78.960 > 52 105 Se 0.53337219523473 0.05564069000064 0.85193621991183 78.960 > 53 106 Se 0.53337219523473 0.55564069000064 0.85193621991183 78.960 > 53 107 Se 0.59127678880308 0.37874774481648 0.47719040871385 78.960 > 54 108 Se 0.59127678880308 0.87874774481648 0.47719040871385 78.960 > 54 109 Se 0.12245346941010 0.38165530157885 0.46658326912232 78.960 > 55 110 Se 0.12245346941010 0.88165530157885 0.46658326912232 78.960 > 55 111 Se 0.65597510836087 0.09395241615101 0.67938577815530 78.960 > 56 112 Se 0.65597510836087 0.59395241615101 0.67938577815530 78.960 > 56 113 Se 0.40872321119692 0.12125225518352 0.52280959128615 78.960 > 57 114 Se 0.40872321119692 0.62125225518352 0.52280959128615 78.960 > 57 115 Se 0.26409457205490 0.09094233394269 0.66499929271353 78.960 > 58 116 Se 0.26409457205490 0.59094233394269 0.66499929271353 78.960 > 58 117 Se 0.02561153877566 0.16327389488738 0.80722294357479 78.960 > 59 118 Se 0.02561153877566 0.66327389488738 0.80722294357479 78.960 > 59 119 Se 0.59127678880308 0.37125225518352 0.97719040871385 78.960 > 60 120 Se 0.59127678880308 0.87125225518352 0.97719040871385 78.960 > 60 121 Se 0.93623360934184 0.44467217664652 0.12147446751080 78.960 > 61 122 Se 0.93623360934184 0.94467217664652 0.12147446751080 78.960 > 61 123 Se 0.12245346941010 0.36834469842115 0.96658326912232 78.960 > 62 124 Se 0.12245346941010 0.86834469842115 0.96658326912232 78.960 > 62 125 Se 0.87754653058990 0.13165530157885 0.03341673087768 78.960 > 63 126 Se 0.87754653058990 0.63165530157885 0.03341673087768 78.960 > 63 127 Se 0.97438846122434 0.41327389488738 0.69277705642521 78.960 > 64 128 Se 0.97438846122434 0.91327389488738 0.69277705642521 78.960 > 64 129 Se 0.34402489163913 0.34395241615101 0.82061422184470 78.960 > 65 130 Se 0.34402489163913 0.84395241615101 0.82061422184470 78.960 > 65 131 Se 0.02561153877566 0.08672610511262 0.30722294357479 78.960 > 66 132 Se 0.02561153877566 0.58672610511262 0.30722294357479 78.960 > 66 133 Se 0.46662780476527 0.30564069000064 0.64806378008817 78.960 > 67 134 Se 0.46662780476527 0.80564069000064 0.64806378008817 78.960 > 67 135 Se 0.73590542794510 0.34094233394269 0.83500070728647 78.960 > 68 136 Se 0.73590542794510 0.84094233394269 0.83500070728647 78.960 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0031537 0.0000000 0.0207015 0.0000000 4.4377544 0.0000000 0.0206982 0.0000000 4.2357803 -------------------------- Born effective charges -------------------------- 1 K 1.2593554 0.1180117 0.0981693 0.0649467 0.9578718 -0.0806961 0.0012755 -0.0338417 1.1370985 2 K 1.2593554 -0.1180117 0.0981693 -0.0649467 0.9578718 0.0806961 0.0012755 0.0338417 1.1370985 3 K 1.2185629 0.0470691 -0.0753010 0.1360652 0.9031872 -0.2129125 0.0154643 -0.2381380 0.9690993 4 K 0.9532170 -0.0121628 0.0140556 0.0350576 1.1932395 -0.0925453 -0.0355438 0.1460688 1.0174822 5 K 1.2185629 -0.0470691 -0.0753010 -0.1360652 0.9031872 0.2129125 0.0154643 0.2381380 0.9690993 6 K 1.2607656 -0.0667174 0.0707108 -0.1157323 0.9414721 -0.1941763 0.0092621 -0.1878720 1.1409886 7 K 1.2256417 0.0871731 -0.0923384 0.0180841 0.9555022 0.0420258 0.0573521 -0.0199383 1.1844066 8 K 1.1050803 -0.1030024 -0.0179053 -0.0224764 1.2709281 -0.2190439 0.1180113 0.1062582 1.0404990 9 K 1.2593554 -0.1180117 0.0981693 -0.0649467 0.9578718 0.0806961 0.0012755 0.0338417 1.1370985 10 K 1.2607656 0.0667174 0.0707108 0.1157323 0.9414721 0.1941763 0.0092621 0.1878720 1.1409886 11 K 0.9532170 0.0121628 0.0140556 -0.0350576 1.1932395 0.0925453 -0.0355438 -0.1460688 1.0174822 12 K 1.0339063 0.0943938 0.0116606 -0.0337245 1.2033656 -0.0834886 -0.1186243 0.0871453 1.0147652 13 K 0.7313489 0.0067918 -0.0302095 -0.0018718 1.2370582 -0.0512789 -0.0485413 -0.1225673 1.2662065 14 K 1.2607656 0.0667174 0.0707108 0.1157323 0.9414721 0.1941763 0.0092621 0.1878720 1.1409886 15 K 1.0339063 -0.0943938 0.0116606 0.0337245 1.2033656 0.0834886 -0.1186243 -0.0871453 1.0147652 16 K 1.3381284 -0.0137081 -0.0204443 -0.0120828 1.1250941 -0.3603872 0.0101533 0.1161576 1.1120039 17 K 0.7313489 -0.0067918 -0.0302095 0.0018718 1.2370582 0.0512789 -0.0485413 0.1225673 1.2662065 18 K 1.2185629 0.0470691 -0.0753010 0.1360652 0.9031872 -0.2129125 0.0154643 -0.2381380 0.9690993 19 K 1.2256417 -0.0871731 -0.0923384 -0.0180841 0.9555022 -0.0420258 0.0573521 0.0199383 1.1844066 20 K 1.1050803 -0.1030024 -0.0179053 -0.0224764 1.2709281 -0.2190439 0.1180113 0.1062582 1.0404990 21 K 1.2593554 0.1180117 0.0981693 0.0649467 0.9578718 -0.0806961 0.0012755 -0.0338417 1.1370985 22 K 1.3381284 0.0137081 -0.0204443 0.0120828 1.1250941 0.3603872 0.0101533 -0.1161576 1.1120039 23 K 1.3381284 0.0137081 -0.0204443 0.0120828 1.1250941 0.3603872 0.0101533 -0.1161576 1.1120039 24 K 0.9532170 -0.0121628 0.0140556 0.0350576 1.1932395 -0.0925453 -0.0355438 0.1460688 1.0174822 25 K 1.2607656 -0.0667174 0.0707108 -0.1157323 0.9414721 -0.1941763 0.0092621 -0.1878720 1.1409886 26 K 0.7313489 -0.0067918 -0.0302095 0.0018718 1.2370582 0.0512789 -0.0485413 0.1225673 1.2662065 27 K 1.2185629 -0.0470691 -0.0753010 -0.1360652 0.9031872 0.2129125 0.0154643 0.2381380 0.9690993 28 K 1.3381284 -0.0137081 -0.0204443 -0.0120828 1.1250941 -0.3603872 0.0101533 0.1161576 1.1120039 29 K 1.2256417 0.0871731 -0.0923384 0.0180841 0.9555022 0.0420258 0.0573521 -0.0199383 1.1844066 30 K 0.9532170 0.0121628 0.0140556 -0.0350576 1.1932395 0.0925453 -0.0355438 -0.1460688 1.0174822 31 K 0.7313489 0.0067918 -0.0302095 -0.0018718 1.2370582 -0.0512789 -0.0485413 -0.1225673 1.2662065 32 K 1.2256417 -0.0871731 -0.0923384 -0.0180841 0.9555022 -0.0420258 0.0573521 0.0199383 1.1844066 33 K 1.0339063 -0.0943938 0.0116606 0.0337245 1.2033656 0.0834886 -0.1186243 -0.0871453 1.0147652 34 K 1.1050803 0.1030024 -0.0179053 0.0224764 1.2709281 0.2190439 0.1180113 -0.1062582 1.0404990 35 K 1.0339063 0.0943938 0.0116606 -0.0337245 1.2033656 -0.0834886 -0.1186243 0.0871453 1.0147652 36 K 1.1050803 0.1030024 -0.0179053 0.0224764 1.2709281 0.2190439 0.1180113 -0.1062582 1.0404990 37 In 2.2338236 0.1007604 -0.0030226 0.1045623 2.1139615 -0.1417952 -0.0037152 0.0182720 2.2562530 38 In 2.2338236 -0.1007604 -0.0030226 -0.1045623 2.1139615 0.1417952 -0.0037152 -0.0182720 2.2562530 39 In 2.2338236 0.1007604 -0.0030226 0.1045623 2.1139615 -0.1417952 -0.0037152 0.0182720 2.2562530 40 In 2.2338236 -0.1007604 -0.0030226 -0.1045623 2.1139615 0.1417952 -0.0037152 -0.0182720 2.2562530 41 Se -1.4570448 0.1011255 0.0701929 0.0533452 0.1208802 1.3038869 0.0199936 1.2401317 -0.2640424 42 Se -1.4570448 -0.1011255 0.0701929 -0.0533452 0.1208802 -1.3038869 0.0199936 -1.2401317 -0.2640424 43 Se -1.9534687 -0.0388191 -0.0487117 0.0283732 -2.3374588 -0.0394832 -0.0039985 -0.3967806 -2.0543990 44 Se -1.4570448 0.1011255 0.0701929 0.0533452 0.1208802 1.3038869 0.0199936 1.2401317 -0.2640424 45 Se -1.5562168 -0.0137561 0.0468596 -0.0442947 -2.6381347 -0.1414964 0.0322779 -0.1259402 -1.6916633 46 Se -2.3576875 -0.2435145 0.2858236 -0.3461968 -1.7384144 0.3263387 0.2887464 0.0931165 -1.7377245 47 Se -2.2076716 0.1804362 -0.3290336 0.3057877 -1.7473985 0.4137109 -0.3160571 0.1440869 -1.8492990 48 Se -1.5489484 -0.0269844 0.0730468 0.0555297 -1.5631729 -0.0192428 0.0472981 0.2638840 -2.5961378 49 Se -2.3576875 0.2435145 0.2858236 0.3461968 -1.7384144 -0.3263387 0.2887464 -0.0931165 -1.7377245 50 Se -1.2787922 0.0795326 -0.0535529 0.0647226 -1.9979811 0.5668520 -0.0733542 0.5114197 -1.9455369 51 Se -1.5562168 0.0137561 0.0468596 0.0442947 -2.6381347 0.1414964 0.0322779 0.1259402 -1.6916633 52 Se -2.2076716 -0.1804362 -0.3290336 -0.3057877 -1.7473985 -0.4137109 -0.3160571 -0.1440869 -1.8492990 53 Se -1.5562168 0.0137561 0.0468596 0.0442947 -2.6381347 0.1414964 0.0322779 0.1259402 -1.6916633 54 Se -1.5489484 0.0269844 0.0730468 -0.0555297 -1.5631729 0.0192428 0.0472981 -0.2638840 -2.5961378 55 Se -1.9534687 -0.0388191 -0.0487117 0.0283732 -2.3374588 -0.0394832 -0.0039985 -0.3967806 -2.0543990 56 Se -2.2076716 0.1804362 -0.3290336 0.3057877 -1.7473985 0.4137109 -0.3160571 0.1440869 -1.8492990 57 Se -1.5489484 0.0269844 0.0730468 -0.0555297 -1.5631729 0.0192428 0.0472981 -0.2638840 -2.5961378 58 Se -2.3576875 -0.2435145 0.2858236 -0.3461968 -1.7384144 0.3263387 0.2887464 0.0931165 -1.7377245 59 Se -1.2787922 0.0795326 -0.0535529 0.0647226 -1.9979811 0.5668520 -0.0733542 0.5114197 -1.9455369 60 Se -1.5489484 -0.0269844 0.0730468 0.0555297 -1.5631729 -0.0192428 0.0472981 0.2638840 -2.5961378 61 Se -1.4570448 -0.1011255 0.0701929 -0.0533452 0.1208802 -1.3038869 0.0199936 -1.2401317 -0.2640424 62 Se -1.9534687 0.0388191 -0.0487117 -0.0283732 -2.3374588 0.0394832 -0.0039985 0.3967806 -2.0543990 63 Se -1.9534687 0.0388191 -0.0487117 -0.0283732 -2.3374588 0.0394832 -0.0039985 0.3967806 -2.0543990 64 Se -1.2787922 -0.0795326 -0.0535529 -0.0647226 -1.9979811 -0.5668520 -0.0733542 -0.5114197 -1.9455369 65 Se -2.2076716 -0.1804362 -0.3290336 -0.3057877 -1.7473985 -0.4137109 -0.3160571 -0.1440869 -1.8492990 66 Se -1.2787922 -0.0795326 -0.0535529 -0.0647226 -1.9979811 -0.5668520 -0.0733542 -0.5114197 -1.9455369 67 Se -1.5562168 -0.0137561 0.0468596 -0.0442947 -2.6381347 -0.1414964 0.0322779 -0.1259402 -1.6916633 68 Se -2.3576875 0.2435145 0.2858236 0.3461968 -1.7384144 -0.3263387 0.2887464 -0.0931165 -1.7377245 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 10557 Number of blocks in projector: 10557 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 217 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 33 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 2312 / 2312 (1) 299 eigenvectors found. (1) Complementary block size: 123 (1) Compute compressed projector. (1) Use standard solver. (1) 90 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 2312 / 2312 (1) 279 eigenvectors found. (1) Complementary block size: 155 (1) Compute compressed projector. (1) Use standard solver. (1) 121 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 2312 / 2312 (1) 279 eigenvectors found. (1) Complementary block size: 155 (1) Compute compressed projector. (1) Use standard solver. (1) 121 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 47 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. Tree of FC basis block matrices: - (10557, 10405), data: False |-- (1207, 1190), data: False |-- (1207, 30), data: (1207, 47) @ (47, 30) |-- (207, 190), data: True |-- (500, 487), data: False |-- (500, 10), data: (500, 23) @ (23, 10) |-- (250, 240), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (2312, 2278), data: False |-- (2312, 121), data: (2312, 155) @ (155, 121) |-- (312, 279), data: True |-- (500, 474), data: False |-- (500, 16), data: (500, 42) @ (42, 16) |-- (250, 234), data: True |-- (250, 224), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 472), data: False |-- (500, 20), data: (500, 48) @ (48, 20) |-- (250, 230), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (2312, 2278), data: False |-- (2312, 121), data: (2312, 155) @ (155, 121) |-- (312, 279), data: True |-- (500, 474), data: False |-- (500, 16), data: (500, 42) @ (42, 16) |-- (250, 234), data: True |-- (250, 224), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 472), data: False |-- (500, 20), data: (500, 48) @ (48, 20) |-- (250, 230), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (2312, 2279), data: False |-- (2312, 90), data: (2312, 123) @ (123, 90) |-- (312, 299), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (500, 469), data: False |-- (500, 27), data: (500, 58) @ (58, 27) |-- (250, 223), data: True |-- (250, 219), data: True |-- (500, 467), data: False |-- (500, 33), data: (500, 66) @ (66, 33) |-- (250, 217), data: True |-- (250, 217), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 2080 - Time: 3.556 Solver_block: 200 / 2080 - Time: 3.852 Solver_block: 300 / 2080 - Time: 3.473 Solver_block: 400 / 2080 - Time: 3.911 Solver_block: 500 / 2080 - Time: 3.643 Solver_block: 600 / 2080 - Time: 3.811 Solver_block: 700 / 2080 - Time: 3.685 Solver_block: 800 / 2080 - Time: 3.619 Solver_block: 900 / 2080 - Time: 3.836 Solver_block: 1000 / 2080 - Time: 3.806 Solver_block: 1100 / 2080 - Time: 4.274 Solver_block: 1200 / 2080 - Time: 3.806 Solver_block: 1300 / 2080 - Time: 3.844 Solver_block: 1400 / 2080 - Time: 3.769 Solver_block: 1500 / 2080 - Time: 3.870 Solver_block: 1600 / 2080 - Time: 4.033 Solver_block: 1700 / 2080 - Time: 3.909 Solver_block: 1800 / 2080 - Time: 3.229 Solver_block: 1900 / 2080 - Time: 3.071 Solver_block: 2000 / 2080 - Time: 3.066 Solver_block: 2080 / 2080 - Time: 3.313 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 80.047 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 10557 Number of blocks in projector: 10557 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 217 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 33 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 2312 / 2312 (1) 299 eigenvectors found. (1) Complementary block size: 123 (1) Compute compressed projector. (1) Use standard solver. (1) 90 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 2312 / 2312 (1) 279 eigenvectors found. (1) Complementary block size: 155 (1) Compute compressed projector. (1) Use standard solver. (1) 121 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 2312 / 2312 (1) 279 eigenvectors found. (1) Complementary block size: 155 (1) Compute compressed projector. (1) Use standard solver. (1) 121 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 47 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. Tree of FC basis block matrices: - (10557, 10405), data: False |-- (1207, 1190), data: False |-- (1207, 30), data: (1207, 47) @ (47, 30) |-- (207, 190), data: True |-- (500, 487), data: False |-- (500, 10), data: (500, 23) @ (23, 10) |-- (250, 240), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (2312, 2278), data: False |-- (2312, 121), data: (2312, 155) @ (155, 121) |-- (312, 279), data: True |-- (500, 474), data: False |-- (500, 16), data: (500, 42) @ (42, 16) |-- (250, 234), data: True |-- (250, 224), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 472), data: False |-- (500, 20), data: (500, 48) @ (48, 20) |-- (250, 230), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (2312, 2278), data: False |-- (2312, 121), data: (2312, 155) @ (155, 121) |-- (312, 279), data: True |-- (500, 474), data: False |-- (500, 16), data: (500, 42) @ (42, 16) |-- (250, 234), data: True |-- (250, 224), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 472), data: False |-- (500, 20), data: (500, 48) @ (48, 20) |-- (250, 230), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (2312, 2279), data: False |-- (2312, 90), data: (2312, 123) @ (123, 90) |-- (312, 299), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (500, 469), data: False |-- (500, 27), data: (500, 58) @ (58, 27) |-- (250, 223), data: True |-- (250, 219), data: True |-- (500, 467), data: False |-- (500, 33), data: (500, 66) @ (66, 33) |-- (250, 217), data: True |-- (250, 217), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 18:12:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:12:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.263246240862520 0.000000000000000 0.000000000000000 b 0.000000000000000 8.151606500000002 0.000000000000000 c -5.394065366189219 0.000000000000000 24.246464776788518 Atomic positions (fractional): 1 K 0.21084197610010 0.92779879943878 0.19854128932077 39.098 2 K 0.21084197610010 0.57220120056122 0.69854128932077 39.098 3 K 0.33850098969773 0.54412612846038 0.43516598111072 39.098 4 K 0.61773215300015 0.14132035139883 0.45193821863312 39.098 5 K 0.33850098969773 0.95587387153962 0.93516598111072 39.098 6 K 0.85634988731149 0.59028440732389 0.45905229115984 39.098 7 K 0.76425697200548 0.56615900546686 0.71438186724918 39.098 8 K 0.73765876970806 0.93756379848479 0.59104358369996 39.098 9 K 0.78915802389990 0.42779879943878 0.30145871067923 39.098 10 K 0.85634988731149 0.90971559267611 0.95905229115984 39.098 11 K 0.61773215300015 0.35867964860118 0.95193821863312 39.098 12 K 0.07267156749222 0.93485589383059 0.57799655904789 39.098 13 K 0.51501404202972 0.07980576122654 0.27225824377243 39.098 14 K 0.14365011268851 0.09028440732389 0.04094770884016 39.098 15 K 0.92732843250778 0.43485589383059 0.92200344095211 39.098 16 K 0.04171759273418 0.76778657418305 0.33137820360677 39.098 17 K 0.48498595797028 0.57980576122654 0.22774175622758 39.098 18 K 0.66149901030227 0.45587387153962 0.56483401888928 39.098 19 K 0.76425697200548 0.93384099453314 0.21438186724918 39.098 20 K 0.26234123029194 0.06243620151521 0.40895641630004 39.098 21 K 0.78915802389990 0.07220120056122 0.80145871067923 39.098 22 K 0.04171759273418 0.73221342581695 0.83137820360677 39.098 23 K 0.95828240726582 0.26778657418305 0.16862179639323 39.098 24 K 0.38226784699985 0.85867964860117 0.54806178136688 39.098 25 K 0.14365011268851 0.40971559267611 0.54094770884016 39.098 26 K 0.51501404202972 0.42019423877346 0.77225824377243 39.098 27 K 0.66149901030227 0.04412612846038 0.06483401888928 39.098 28 K 0.95828240726582 0.23221342581695 0.66862179639323 39.098 29 K 0.23574302799452 0.43384099453314 0.28561813275082 39.098 30 K 0.38226784699985 0.64132035139883 0.04806178136688 39.098 31 K 0.48498595797028 0.92019423877346 0.72774175622757 39.098 32 K 0.23574302799452 0.06615900546686 0.78561813275082 39.098 33 K 0.07267156749222 0.56514410616941 0.07799655904789 39.098 34 K 0.73765876970806 0.56243620151521 0.09104358369996 39.098 35 K 0.92732843250778 0.06514410616941 0.42200344095211 39.098 36 K 0.26234123029194 0.43756379848479 0.90895641630004 39.098 37 In 0.44452291643178 0.29739285034054 0.62790466596086 114.818 38 In 0.44452291643178 0.20260714965946 0.12790466596086 114.818 39 In 0.55547708356822 0.70260714965946 0.37209533403914 114.818 40 In 0.55547708356822 0.79739285034054 0.87209533403914 114.818 41 Se 0.06376639065816 0.38934435329304 0.37852553248921 78.960 42 Se 0.06376639065816 0.11065564670696 0.87852553248920 78.960 43 Se 0.87754653058990 0.23668939684231 0.53341673087768 78.960 44 Se 0.93623360934184 0.61065564670696 0.62147446751080 78.960 45 Se 0.53337219523473 0.38871861999872 0.35193621991183 78.960 46 Se 0.73590542794510 0.81811533211462 0.33500070728647 78.960 47 Se 0.34402489163913 0.81209516769798 0.32061422184470 78.960 48 Se 0.40872321119692 0.25749548963297 0.02280959128615 78.960 49 Se 0.26409457205490 0.31811533211463 0.16499929271353 78.960 50 Se 0.97438846122434 0.67345221022524 0.19277705642521 78.960 51 Se 0.46662780476527 0.88871861999872 0.14806378008817 78.960 52 Se 0.65597510836087 0.31209516769798 0.17938577815530 78.960 53 Se 0.53337219523473 0.11128138000128 0.85193621991183 78.960 54 Se 0.59127678880308 0.75749548963297 0.47719040871385 78.960 55 Se 0.12245346941010 0.76331060315769 0.46658326912232 78.960 56 Se 0.65597510836087 0.18790483230202 0.67938577815530 78.960 57 Se 0.40872321119692 0.24250451036703 0.52280959128615 78.960 58 Se 0.26409457205490 0.18188466788537 0.66499929271353 78.960 59 Se 0.02561153877566 0.32654778977476 0.80722294357479 78.960 60 Se 0.59127678880308 0.74250451036703 0.97719040871385 78.960 61 Se 0.93623360934184 0.88934435329304 0.12147446751080 78.960 62 Se 0.12245346941010 0.73668939684231 0.96658326912232 78.960 63 Se 0.87754653058990 0.26331060315769 0.03341673087768 78.960 64 Se 0.97438846122434 0.82654778977476 0.69277705642521 78.960 65 Se 0.34402489163913 0.68790483230202 0.82061422184470 78.960 66 Se 0.02561153877566 0.17345221022524 0.30722294357479 78.960 67 Se 0.46662780476527 0.61128138000128 0.64806378008817 78.960 68 Se 0.73590542794510 0.68188466788538 0.83500070728647 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.263246240862520 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303213000000003 0.000000000000000 c -5.394065366189219 0.000000000000000 24.246464776788518 Atomic positions (fractional): 1 K 0.21084197610010 0.46389939971939 0.19854128932077 39.098 > 1 2 K 0.21084197610010 0.96389939971939 0.19854128932077 39.098 > 1 3 K 0.21084197610010 0.28610060028061 0.69854128932077 39.098 > 3 4 K 0.21084197610010 0.78610060028061 0.69854128932077 39.098 > 3 5 K 0.33850098969773 0.27206306423019 0.43516598111072 39.098 > 5 6 K 0.33850098969773 0.77206306423019 0.43516598111072 39.098 > 5 7 K 0.61773215300015 0.07066017569941 0.45193821863312 39.098 > 7 8 K 0.61773215300015 0.57066017569941 0.45193821863312 39.098 > 7 9 K 0.33850098969773 0.47793693576981 0.93516598111072 39.098 > 9 10 K 0.33850098969773 0.97793693576981 0.93516598111072 39.098 > 9 11 K 0.85634988731149 0.29514220366195 0.45905229115984 39.098 > 11 12 K 0.85634988731149 0.79514220366195 0.45905229115984 39.098 > 11 13 K 0.76425697200548 0.28307950273343 0.71438186724918 39.098 > 13 14 K 0.76425697200548 0.78307950273343 0.71438186724918 39.098 > 13 15 K 0.73765876970806 0.46878189924239 0.59104358369996 39.098 > 15 16 K 0.73765876970806 0.96878189924239 0.59104358369996 39.098 > 15 17 K 0.78915802389990 0.21389939971939 0.30145871067923 39.098 > 17 18 K 0.78915802389990 0.71389939971939 0.30145871067923 39.098 > 17 19 K 0.85634988731149 0.45485779633805 0.95905229115984 39.098 > 19 20 K 0.85634988731149 0.95485779633805 0.95905229115984 39.098 > 19 21 K 0.61773215300015 0.17933982430059 0.95193821863312 39.098 > 21 22 K 0.61773215300015 0.67933982430059 0.95193821863312 39.098 > 21 23 K 0.07267156749222 0.46742794691529 0.57799655904789 39.098 > 23 24 K 0.07267156749222 0.96742794691529 0.57799655904789 39.098 > 23 25 K 0.51501404202972 0.03990288061327 0.27225824377243 39.098 > 25 26 K 0.51501404202972 0.53990288061327 0.27225824377243 39.098 > 25 27 K 0.14365011268851 0.04514220366195 0.04094770884016 39.098 > 27 28 K 0.14365011268851 0.54514220366195 0.04094770884016 39.098 > 27 29 K 0.92732843250778 0.21742794691529 0.92200344095211 39.098 > 29 30 K 0.92732843250778 0.71742794691529 0.92200344095211 39.098 > 29 31 K 0.04171759273418 0.38389328709153 0.33137820360677 39.098 > 31 32 K 0.04171759273418 0.88389328709153 0.33137820360677 39.098 > 31 33 K 0.48498595797028 0.28990288061327 0.22774175622758 39.098 > 33 34 K 0.48498595797028 0.78990288061327 0.22774175622758 39.098 > 33 35 K 0.66149901030227 0.22793693576981 0.56483401888928 39.098 > 35 36 K 0.66149901030227 0.72793693576981 0.56483401888928 39.098 > 35 37 K 0.76425697200548 0.46692049726657 0.21438186724918 39.098 > 37 38 K 0.76425697200548 0.96692049726657 0.21438186724918 39.098 > 37 39 K 0.26234123029194 0.03121810075761 0.40895641630004 39.098 > 39 40 K 0.26234123029194 0.53121810075761 0.40895641630004 39.098 > 39 41 K 0.78915802389990 0.03610060028061 0.80145871067923 39.098 > 41 42 K 0.78915802389990 0.53610060028061 0.80145871067923 39.098 > 41 43 K 0.04171759273418 0.36610671290847 0.83137820360677 39.098 > 43 44 K 0.04171759273418 0.86610671290847 0.83137820360677 39.098 > 43 45 K 0.95828240726582 0.13389328709153 0.16862179639323 39.098 > 45 46 K 0.95828240726582 0.63389328709153 0.16862179639323 39.098 > 45 47 K 0.38226784699985 0.42933982430059 0.54806178136688 39.098 > 47 48 K 0.38226784699985 0.92933982430059 0.54806178136688 39.098 > 47 49 K 0.14365011268851 0.20485779633805 0.54094770884016 39.098 > 49 50 K 0.14365011268851 0.70485779633805 0.54094770884016 39.098 > 49 51 K 0.51501404202972 0.21009711938673 0.77225824377243 39.098 > 51 52 K 0.51501404202972 0.71009711938673 0.77225824377243 39.098 > 51 53 K 0.66149901030227 0.02206306423019 0.06483401888928 39.098 > 53 54 K 0.66149901030227 0.52206306423019 0.06483401888928 39.098 > 53 55 K 0.95828240726582 0.11610671290847 0.66862179639323 39.098 > 55 56 K 0.95828240726582 0.61610671290847 0.66862179639323 39.098 > 55 57 K 0.23574302799452 0.21692049726657 0.28561813275082 39.098 > 57 58 K 0.23574302799452 0.71692049726657 0.28561813275082 39.098 > 57 59 K 0.38226784699985 0.32066017569941 0.04806178136688 39.098 > 59 60 K 0.38226784699985 0.82066017569941 0.04806178136688 39.098 > 59 61 K 0.48498595797028 0.46009711938673 0.72774175622757 39.098 > 61 62 K 0.48498595797028 0.96009711938673 0.72774175622757 39.098 > 61 63 K 0.23574302799452 0.03307950273343 0.78561813275082 39.098 > 63 64 K 0.23574302799452 0.53307950273343 0.78561813275082 39.098 > 63 65 K 0.07267156749222 0.28257205308471 0.07799655904789 39.098 > 65 66 K 0.07267156749222 0.78257205308471 0.07799655904789 39.098 > 65 67 K 0.73765876970806 0.28121810075761 0.09104358369996 39.098 > 67 68 K 0.73765876970806 0.78121810075761 0.09104358369996 39.098 > 67 69 K 0.92732843250778 0.03257205308471 0.42200344095211 39.098 > 69 70 K 0.92732843250778 0.53257205308471 0.42200344095211 39.098 > 69 71 K 0.26234123029194 0.21878189924239 0.90895641630004 39.098 > 71 72 K 0.26234123029194 0.71878189924239 0.90895641630004 39.098 > 71 73 In 0.44452291643178 0.14869642517027 0.62790466596086 114.818 > 73 74 In 0.44452291643178 0.64869642517027 0.62790466596086 114.818 > 73 75 In 0.44452291643178 0.10130357482973 0.12790466596086 114.818 > 75 76 In 0.44452291643178 0.60130357482973 0.12790466596086 114.818 > 75 77 In 0.55547708356822 0.35130357482973 0.37209533403914 114.818 > 77 78 In 0.55547708356822 0.85130357482973 0.37209533403914 114.818 > 77 79 In 0.55547708356822 0.39869642517027 0.87209533403914 114.818 > 79 80 In 0.55547708356822 0.89869642517027 0.87209533403914 114.818 > 79 81 Se 0.06376639065816 0.19467217664652 0.37852553248921 78.960 > 81 82 Se 0.06376639065816 0.69467217664652 0.37852553248921 78.960 > 81 83 Se 0.06376639065816 0.05532782335348 0.87852553248920 78.960 > 83 84 Se 0.06376639065816 0.55532782335348 0.87852553248920 78.960 > 83 85 Se 0.87754653058990 0.11834469842115 0.53341673087768 78.960 > 85 86 Se 0.87754653058990 0.61834469842115 0.53341673087768 78.960 > 85 87 Se 0.93623360934184 0.30532782335348 0.62147446751080 78.960 > 87 88 Se 0.93623360934184 0.80532782335348 0.62147446751080 78.960 > 87 89 Se 0.53337219523473 0.19435930999936 0.35193621991183 78.960 > 89 90 Se 0.53337219523473 0.69435930999936 0.35193621991183 78.960 > 89 91 Se 0.73590542794510 0.40905766605731 0.33500070728647 78.960 > 91 92 Se 0.73590542794510 0.90905766605731 0.33500070728647 78.960 > 91 93 Se 0.34402489163913 0.40604758384899 0.32061422184470 78.960 > 93 94 Se 0.34402489163913 0.90604758384899 0.32061422184470 78.960 > 93 95 Se 0.40872321119692 0.12874774481648 0.02280959128615 78.960 > 95 96 Se 0.40872321119692 0.62874774481648 0.02280959128615 78.960 > 95 97 Se 0.26409457205490 0.15905766605731 0.16499929271353 78.960 > 97 98 Se 0.26409457205490 0.65905766605731 0.16499929271353 78.960 > 97 99 Se 0.97438846122434 0.33672610511262 0.19277705642521 78.960 > 99 100 Se 0.97438846122434 0.83672610511262 0.19277705642521 78.960 > 99 101 Se 0.46662780476527 0.44435930999936 0.14806378008817 78.960 > 101 102 Se 0.46662780476527 0.94435930999936 0.14806378008817 78.960 > 101 103 Se 0.65597510836087 0.15604758384899 0.17938577815530 78.960 > 103 104 Se 0.65597510836087 0.65604758384899 0.17938577815530 78.960 > 103 105 Se 0.53337219523473 0.05564069000064 0.85193621991183 78.960 > 105 106 Se 0.53337219523473 0.55564069000064 0.85193621991183 78.960 > 105 107 Se 0.59127678880308 0.37874774481648 0.47719040871385 78.960 > 107 108 Se 0.59127678880308 0.87874774481648 0.47719040871385 78.960 > 107 109 Se 0.12245346941010 0.38165530157885 0.46658326912232 78.960 > 109 110 Se 0.12245346941010 0.88165530157885 0.46658326912232 78.960 > 109 111 Se 0.65597510836087 0.09395241615101 0.67938577815530 78.960 > 111 112 Se 0.65597510836087 0.59395241615101 0.67938577815530 78.960 > 111 113 Se 0.40872321119692 0.12125225518352 0.52280959128615 78.960 > 113 114 Se 0.40872321119692 0.62125225518352 0.52280959128615 78.960 > 113 115 Se 0.26409457205490 0.09094233394269 0.66499929271353 78.960 > 115 116 Se 0.26409457205490 0.59094233394269 0.66499929271353 78.960 > 115 117 Se 0.02561153877566 0.16327389488738 0.80722294357479 78.960 > 117 118 Se 0.02561153877566 0.66327389488738 0.80722294357479 78.960 > 117 119 Se 0.59127678880308 0.37125225518352 0.97719040871385 78.960 > 119 120 Se 0.59127678880308 0.87125225518352 0.97719040871385 78.960 > 119 121 Se 0.93623360934184 0.44467217664652 0.12147446751080 78.960 > 121 122 Se 0.93623360934184 0.94467217664652 0.12147446751080 78.960 > 121 123 Se 0.12245346941010 0.36834469842115 0.96658326912232 78.960 > 123 124 Se 0.12245346941010 0.86834469842115 0.96658326912232 78.960 > 123 125 Se 0.87754653058990 0.13165530157885 0.03341673087768 78.960 > 125 126 Se 0.87754653058990 0.63165530157885 0.03341673087768 78.960 > 125 127 Se 0.97438846122434 0.41327389488738 0.69277705642521 78.960 > 127 128 Se 0.97438846122434 0.91327389488738 0.69277705642521 78.960 > 127 129 Se 0.34402489163913 0.34395241615101 0.82061422184470 78.960 > 129 130 Se 0.34402489163913 0.84395241615101 0.82061422184470 78.960 > 129 131 Se 0.02561153877566 0.08672610511262 0.30722294357479 78.960 > 131 132 Se 0.02561153877566 0.58672610511262 0.30722294357479 78.960 > 131 133 Se 0.46662780476527 0.30564069000064 0.64806378008817 78.960 > 133 134 Se 0.46662780476527 0.80564069000064 0.64806378008817 78.960 > 133 135 Se 0.73590542794510 0.34094233394269 0.83500070728647 78.960 > 135 136 Se 0.73590542794510 0.84094233394269 0.83500070728647 78.960 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0031537 0.0000000 0.0207015 0.0000000 4.4377544 0.0000000 0.0206982 0.0000000 4.2357803 -------------------------- Born effective charges -------------------------- 1 K 1.2593554 0.1180117 0.0981693 0.0649467 0.9578718 -0.0806961 0.0012755 -0.0338417 1.1370985 2 K 1.2593554 -0.1180117 0.0981693 -0.0649467 0.9578718 0.0806961 0.0012755 0.0338417 1.1370985 3 K 1.2185629 0.0470691 -0.0753010 0.1360652 0.9031872 -0.2129125 0.0154643 -0.2381380 0.9690993 4 K 0.9532170 -0.0121628 0.0140556 0.0350576 1.1932395 -0.0925453 -0.0355438 0.1460688 1.0174822 5 K 1.2185629 -0.0470691 -0.0753010 -0.1360652 0.9031872 0.2129125 0.0154643 0.2381380 0.9690993 6 K 1.2607656 -0.0667174 0.0707108 -0.1157323 0.9414721 -0.1941763 0.0092621 -0.1878720 1.1409886 7 K 1.2256417 0.0871731 -0.0923384 0.0180841 0.9555022 0.0420258 0.0573521 -0.0199383 1.1844066 8 K 1.1050803 -0.1030024 -0.0179053 -0.0224764 1.2709281 -0.2190439 0.1180113 0.1062582 1.0404990 9 K 1.2593554 -0.1180117 0.0981693 -0.0649467 0.9578718 0.0806961 0.0012755 0.0338417 1.1370985 10 K 1.2607656 0.0667174 0.0707108 0.1157323 0.9414721 0.1941763 0.0092621 0.1878720 1.1409886 11 K 0.9532170 0.0121628 0.0140556 -0.0350576 1.1932395 0.0925453 -0.0355438 -0.1460688 1.0174822 12 K 1.0339063 0.0943938 0.0116606 -0.0337245 1.2033656 -0.0834886 -0.1186243 0.0871453 1.0147652 13 K 0.7313489 0.0067918 -0.0302095 -0.0018718 1.2370582 -0.0512789 -0.0485413 -0.1225673 1.2662065 14 K 1.2607656 0.0667174 0.0707108 0.1157323 0.9414721 0.1941763 0.0092621 0.1878720 1.1409886 15 K 1.0339063 -0.0943938 0.0116606 0.0337245 1.2033656 0.0834886 -0.1186243 -0.0871453 1.0147652 16 K 1.3381284 -0.0137081 -0.0204443 -0.0120828 1.1250941 -0.3603872 0.0101533 0.1161576 1.1120039 17 K 0.7313489 -0.0067918 -0.0302095 0.0018718 1.2370582 0.0512789 -0.0485413 0.1225673 1.2662065 18 K 1.2185629 0.0470691 -0.0753010 0.1360652 0.9031872 -0.2129125 0.0154643 -0.2381380 0.9690993 19 K 1.2256417 -0.0871731 -0.0923384 -0.0180841 0.9555022 -0.0420258 0.0573521 0.0199383 1.1844066 20 K 1.1050803 -0.1030024 -0.0179053 -0.0224764 1.2709281 -0.2190439 0.1180113 0.1062582 1.0404990 21 K 1.2593554 0.1180117 0.0981693 0.0649467 0.9578718 -0.0806961 0.0012755 -0.0338417 1.1370985 22 K 1.3381284 0.0137081 -0.0204443 0.0120828 1.1250941 0.3603872 0.0101533 -0.1161576 1.1120039 23 K 1.3381284 0.0137081 -0.0204443 0.0120828 1.1250941 0.3603872 0.0101533 -0.1161576 1.1120039 24 K 0.9532170 -0.0121628 0.0140556 0.0350576 1.1932395 -0.0925453 -0.0355438 0.1460688 1.0174822 25 K 1.2607656 -0.0667174 0.0707108 -0.1157323 0.9414721 -0.1941763 0.0092621 -0.1878720 1.1409886 26 K 0.7313489 -0.0067918 -0.0302095 0.0018718 1.2370582 0.0512789 -0.0485413 0.1225673 1.2662065 27 K 1.2185629 -0.0470691 -0.0753010 -0.1360652 0.9031872 0.2129125 0.0154643 0.2381380 0.9690993 28 K 1.3381284 -0.0137081 -0.0204443 -0.0120828 1.1250941 -0.3603872 0.0101533 0.1161576 1.1120039 29 K 1.2256417 0.0871731 -0.0923384 0.0180841 0.9555022 0.0420258 0.0573521 -0.0199383 1.1844066 30 K 0.9532170 0.0121628 0.0140556 -0.0350576 1.1932395 0.0925453 -0.0355438 -0.1460688 1.0174822 31 K 0.7313489 0.0067918 -0.0302095 -0.0018718 1.2370582 -0.0512789 -0.0485413 -0.1225673 1.2662065 32 K 1.2256417 -0.0871731 -0.0923384 -0.0180841 0.9555022 -0.0420258 0.0573521 0.0199383 1.1844066 33 K 1.0339063 -0.0943938 0.0116606 0.0337245 1.2033656 0.0834886 -0.1186243 -0.0871453 1.0147652 34 K 1.1050803 0.1030024 -0.0179053 0.0224764 1.2709281 0.2190439 0.1180113 -0.1062582 1.0404990 35 K 1.0339063 0.0943938 0.0116606 -0.0337245 1.2033656 -0.0834886 -0.1186243 0.0871453 1.0147652 36 K 1.1050803 0.1030024 -0.0179053 0.0224764 1.2709281 0.2190439 0.1180113 -0.1062582 1.0404990 37 In 2.2338236 0.1007604 -0.0030226 0.1045623 2.1139615 -0.1417952 -0.0037152 0.0182720 2.2562530 38 In 2.2338236 -0.1007604 -0.0030226 -0.1045623 2.1139615 0.1417952 -0.0037152 -0.0182720 2.2562530 39 In 2.2338236 0.1007604 -0.0030226 0.1045623 2.1139615 -0.1417952 -0.0037152 0.0182720 2.2562530 40 In 2.2338236 -0.1007604 -0.0030226 -0.1045623 2.1139615 0.1417952 -0.0037152 -0.0182720 2.2562530 41 Se -1.4570448 0.1011255 0.0701929 0.0533452 0.1208802 1.3038869 0.0199936 1.2401317 -0.2640424 42 Se -1.4570448 -0.1011255 0.0701929 -0.0533452 0.1208802 -1.3038869 0.0199936 -1.2401317 -0.2640424 43 Se -1.9534687 -0.0388191 -0.0487117 0.0283732 -2.3374588 -0.0394832 -0.0039985 -0.3967806 -2.0543990 44 Se -1.4570448 0.1011255 0.0701929 0.0533452 0.1208802 1.3038869 0.0199936 1.2401317 -0.2640424 45 Se -1.5562168 -0.0137561 0.0468596 -0.0442947 -2.6381347 -0.1414964 0.0322779 -0.1259402 -1.6916633 46 Se -2.3576875 -0.2435145 0.2858236 -0.3461968 -1.7384144 0.3263387 0.2887464 0.0931165 -1.7377245 47 Se -2.2076716 0.1804362 -0.3290336 0.3057877 -1.7473985 0.4137109 -0.3160571 0.1440869 -1.8492990 48 Se -1.5489484 -0.0269844 0.0730468 0.0555297 -1.5631729 -0.0192428 0.0472981 0.2638840 -2.5961378 49 Se -2.3576875 0.2435145 0.2858236 0.3461968 -1.7384144 -0.3263387 0.2887464 -0.0931165 -1.7377245 50 Se -1.2787922 0.0795326 -0.0535529 0.0647226 -1.9979811 0.5668520 -0.0733542 0.5114197 -1.9455369 51 Se -1.5562168 0.0137561 0.0468596 0.0442947 -2.6381347 0.1414964 0.0322779 0.1259402 -1.6916633 52 Se -2.2076716 -0.1804362 -0.3290336 -0.3057877 -1.7473985 -0.4137109 -0.3160571 -0.1440869 -1.8492990 53 Se -1.5562168 0.0137561 0.0468596 0.0442947 -2.6381347 0.1414964 0.0322779 0.1259402 -1.6916633 54 Se -1.5489484 0.0269844 0.0730468 -0.0555297 -1.5631729 0.0192428 0.0472981 -0.2638840 -2.5961378 55 Se -1.9534687 -0.0388191 -0.0487117 0.0283732 -2.3374588 -0.0394832 -0.0039985 -0.3967806 -2.0543990 56 Se -2.2076716 0.1804362 -0.3290336 0.3057877 -1.7473985 0.4137109 -0.3160571 0.1440869 -1.8492990 57 Se -1.5489484 0.0269844 0.0730468 -0.0555297 -1.5631729 0.0192428 0.0472981 -0.2638840 -2.5961378 58 Se -2.3576875 -0.2435145 0.2858236 -0.3461968 -1.7384144 0.3263387 0.2887464 0.0931165 -1.7377245 59 Se -1.2787922 0.0795326 -0.0535529 0.0647226 -1.9979811 0.5668520 -0.0733542 0.5114197 -1.9455369 60 Se -1.5489484 -0.0269844 0.0730468 0.0555297 -1.5631729 -0.0192428 0.0472981 0.2638840 -2.5961378 61 Se -1.4570448 -0.1011255 0.0701929 -0.0533452 0.1208802 -1.3038869 0.0199936 -1.2401317 -0.2640424 62 Se -1.9534687 0.0388191 -0.0487117 -0.0283732 -2.3374588 0.0394832 -0.0039985 0.3967806 -2.0543990 63 Se -1.9534687 0.0388191 -0.0487117 -0.0283732 -2.3374588 0.0394832 -0.0039985 0.3967806 -2.0543990 64 Se -1.2787922 -0.0795326 -0.0535529 -0.0647226 -1.9979811 -0.5668520 -0.0733542 -0.5114197 -1.9455369 65 Se -2.2076716 -0.1804362 -0.3290336 -0.3057877 -1.7473985 -0.4137109 -0.3160571 -0.1440869 -1.8492990 66 Se -1.2787922 -0.0795326 -0.0535529 -0.0647226 -1.9979811 -0.5668520 -0.0733542 -0.5114197 -1.9455369 67 Se -1.5562168 -0.0137561 0.0468596 -0.0442947 -2.6381347 -0.1414964 0.0322779 -0.1259402 -1.6916633 68 Se -2.3576875 0.2435145 0.2858236 0.3461968 -1.7384144 -0.3263387 0.2887464 -0.0931165 -1.7377245 ---------------------------------------------------------------------------- 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 31, 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 85, 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 93, 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 95, 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 18:14:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:14:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.263246240862520 0.000000000000000 0.000000000000000 b 0.000000000000000 8.151606500000002 0.000000000000000 c -5.394065366189219 0.000000000000000 24.246464776788518 Atomic positions (fractional): 1 K 0.21084197610010 0.92779879943878 0.19854128932077 39.098 2 K 0.21084197610010 0.57220120056122 0.69854128932077 39.098 3 K 0.33850098969773 0.54412612846038 0.43516598111072 39.098 4 K 0.61773215300015 0.14132035139883 0.45193821863312 39.098 5 K 0.33850098969773 0.95587387153962 0.93516598111072 39.098 6 K 0.85634988731149 0.59028440732389 0.45905229115984 39.098 7 K 0.76425697200548 0.56615900546686 0.71438186724918 39.098 8 K 0.73765876970806 0.93756379848479 0.59104358369996 39.098 9 K 0.78915802389990 0.42779879943878 0.30145871067923 39.098 10 K 0.85634988731149 0.90971559267611 0.95905229115984 39.098 11 K 0.61773215300015 0.35867964860118 0.95193821863312 39.098 12 K 0.07267156749222 0.93485589383059 0.57799655904789 39.098 13 K 0.51501404202972 0.07980576122654 0.27225824377243 39.098 14 K 0.14365011268851 0.09028440732389 0.04094770884016 39.098 15 K 0.92732843250778 0.43485589383059 0.92200344095211 39.098 16 K 0.04171759273418 0.76778657418305 0.33137820360677 39.098 17 K 0.48498595797028 0.57980576122654 0.22774175622758 39.098 18 K 0.66149901030227 0.45587387153962 0.56483401888928 39.098 19 K 0.76425697200548 0.93384099453314 0.21438186724918 39.098 20 K 0.26234123029194 0.06243620151521 0.40895641630004 39.098 21 K 0.78915802389990 0.07220120056122 0.80145871067923 39.098 22 K 0.04171759273418 0.73221342581695 0.83137820360677 39.098 23 K 0.95828240726582 0.26778657418305 0.16862179639323 39.098 24 K 0.38226784699985 0.85867964860117 0.54806178136688 39.098 25 K 0.14365011268851 0.40971559267611 0.54094770884016 39.098 26 K 0.51501404202972 0.42019423877346 0.77225824377243 39.098 27 K 0.66149901030227 0.04412612846038 0.06483401888928 39.098 28 K 0.95828240726582 0.23221342581695 0.66862179639323 39.098 29 K 0.23574302799452 0.43384099453314 0.28561813275082 39.098 30 K 0.38226784699985 0.64132035139883 0.04806178136688 39.098 31 K 0.48498595797028 0.92019423877346 0.72774175622757 39.098 32 K 0.23574302799452 0.06615900546686 0.78561813275082 39.098 33 K 0.07267156749222 0.56514410616941 0.07799655904789 39.098 34 K 0.73765876970806 0.56243620151521 0.09104358369996 39.098 35 K 0.92732843250778 0.06514410616941 0.42200344095211 39.098 36 K 0.26234123029194 0.43756379848479 0.90895641630004 39.098 37 In 0.44452291643178 0.29739285034054 0.62790466596086 114.818 38 In 0.44452291643178 0.20260714965946 0.12790466596086 114.818 39 In 0.55547708356822 0.70260714965946 0.37209533403914 114.818 40 In 0.55547708356822 0.79739285034054 0.87209533403914 114.818 41 Se 0.06376639065816 0.38934435329304 0.37852553248921 78.960 42 Se 0.06376639065816 0.11065564670696 0.87852553248920 78.960 43 Se 0.87754653058990 0.23668939684231 0.53341673087768 78.960 44 Se 0.93623360934184 0.61065564670696 0.62147446751080 78.960 45 Se 0.53337219523473 0.38871861999872 0.35193621991183 78.960 46 Se 0.73590542794510 0.81811533211462 0.33500070728647 78.960 47 Se 0.34402489163913 0.81209516769798 0.32061422184470 78.960 48 Se 0.40872321119692 0.25749548963297 0.02280959128615 78.960 49 Se 0.26409457205490 0.31811533211463 0.16499929271353 78.960 50 Se 0.97438846122434 0.67345221022524 0.19277705642521 78.960 51 Se 0.46662780476527 0.88871861999872 0.14806378008817 78.960 52 Se 0.65597510836087 0.31209516769798 0.17938577815530 78.960 53 Se 0.53337219523473 0.11128138000128 0.85193621991183 78.960 54 Se 0.59127678880308 0.75749548963297 0.47719040871385 78.960 55 Se 0.12245346941010 0.76331060315769 0.46658326912232 78.960 56 Se 0.65597510836087 0.18790483230202 0.67938577815530 78.960 57 Se 0.40872321119692 0.24250451036703 0.52280959128615 78.960 58 Se 0.26409457205490 0.18188466788537 0.66499929271353 78.960 59 Se 0.02561153877566 0.32654778977476 0.80722294357479 78.960 60 Se 0.59127678880308 0.74250451036703 0.97719040871385 78.960 61 Se 0.93623360934184 0.88934435329304 0.12147446751080 78.960 62 Se 0.12245346941010 0.73668939684231 0.96658326912232 78.960 63 Se 0.87754653058990 0.26331060315769 0.03341673087768 78.960 64 Se 0.97438846122434 0.82654778977476 0.69277705642521 78.960 65 Se 0.34402489163913 0.68790483230202 0.82061422184470 78.960 66 Se 0.02561153877566 0.17345221022524 0.30722294357479 78.960 67 Se 0.46662780476527 0.61128138000128 0.64806378008817 78.960 68 Se 0.73590542794510 0.68188466788538 0.83500070728647 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.263246240862520 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303213000000003 0.000000000000000 c -5.394065366189219 0.000000000000000 24.246464776788518 Atomic positions (fractional): 1 K 0.21084197610010 0.46389939971939 0.19854128932077 39.098 > 1 2 K 0.21084197610010 0.96389939971939 0.19854128932077 39.098 > 1 3 K 0.21084197610010 0.28610060028061 0.69854128932077 39.098 > 3 4 K 0.21084197610010 0.78610060028061 0.69854128932077 39.098 > 3 5 K 0.33850098969773 0.27206306423019 0.43516598111072 39.098 > 5 6 K 0.33850098969773 0.77206306423019 0.43516598111072 39.098 > 5 7 K 0.61773215300015 0.07066017569941 0.45193821863312 39.098 > 7 8 K 0.61773215300015 0.57066017569941 0.45193821863312 39.098 > 7 9 K 0.33850098969773 0.47793693576981 0.93516598111072 39.098 > 9 10 K 0.33850098969773 0.97793693576981 0.93516598111072 39.098 > 9 11 K 0.85634988731149 0.29514220366195 0.45905229115984 39.098 > 11 12 K 0.85634988731149 0.79514220366195 0.45905229115984 39.098 > 11 13 K 0.76425697200548 0.28307950273343 0.71438186724918 39.098 > 13 14 K 0.76425697200548 0.78307950273343 0.71438186724918 39.098 > 13 15 K 0.73765876970806 0.46878189924239 0.59104358369996 39.098 > 15 16 K 0.73765876970806 0.96878189924239 0.59104358369996 39.098 > 15 17 K 0.78915802389990 0.21389939971939 0.30145871067923 39.098 > 17 18 K 0.78915802389990 0.71389939971939 0.30145871067923 39.098 > 17 19 K 0.85634988731149 0.45485779633805 0.95905229115984 39.098 > 19 20 K 0.85634988731149 0.95485779633805 0.95905229115984 39.098 > 19 21 K 0.61773215300015 0.17933982430059 0.95193821863312 39.098 > 21 22 K 0.61773215300015 0.67933982430059 0.95193821863312 39.098 > 21 23 K 0.07267156749222 0.46742794691529 0.57799655904789 39.098 > 23 24 K 0.07267156749222 0.96742794691529 0.57799655904789 39.098 > 23 25 K 0.51501404202972 0.03990288061327 0.27225824377243 39.098 > 25 26 K 0.51501404202972 0.53990288061327 0.27225824377243 39.098 > 25 27 K 0.14365011268851 0.04514220366195 0.04094770884016 39.098 > 27 28 K 0.14365011268851 0.54514220366195 0.04094770884016 39.098 > 27 29 K 0.92732843250778 0.21742794691529 0.92200344095211 39.098 > 29 30 K 0.92732843250778 0.71742794691529 0.92200344095211 39.098 > 29 31 K 0.04171759273418 0.38389328709153 0.33137820360677 39.098 > 31 32 K 0.04171759273418 0.88389328709153 0.33137820360677 39.098 > 31 33 K 0.48498595797028 0.28990288061327 0.22774175622758 39.098 > 33 34 K 0.48498595797028 0.78990288061327 0.22774175622758 39.098 > 33 35 K 0.66149901030227 0.22793693576981 0.56483401888928 39.098 > 35 36 K 0.66149901030227 0.72793693576981 0.56483401888928 39.098 > 35 37 K 0.76425697200548 0.46692049726657 0.21438186724918 39.098 > 37 38 K 0.76425697200548 0.96692049726657 0.21438186724918 39.098 > 37 39 K 0.26234123029194 0.03121810075761 0.40895641630004 39.098 > 39 40 K 0.26234123029194 0.53121810075761 0.40895641630004 39.098 > 39 41 K 0.78915802389990 0.03610060028061 0.80145871067923 39.098 > 41 42 K 0.78915802389990 0.53610060028061 0.80145871067923 39.098 > 41 43 K 0.04171759273418 0.36610671290847 0.83137820360677 39.098 > 43 44 K 0.04171759273418 0.86610671290847 0.83137820360677 39.098 > 43 45 K 0.95828240726582 0.13389328709153 0.16862179639323 39.098 > 45 46 K 0.95828240726582 0.63389328709153 0.16862179639323 39.098 > 45 47 K 0.38226784699985 0.42933982430059 0.54806178136688 39.098 > 47 48 K 0.38226784699985 0.92933982430059 0.54806178136688 39.098 > 47 49 K 0.14365011268851 0.20485779633805 0.54094770884016 39.098 > 49 50 K 0.14365011268851 0.70485779633805 0.54094770884016 39.098 > 49 51 K 0.51501404202972 0.21009711938673 0.77225824377243 39.098 > 51 52 K 0.51501404202972 0.71009711938673 0.77225824377243 39.098 > 51 53 K 0.66149901030227 0.02206306423019 0.06483401888928 39.098 > 53 54 K 0.66149901030227 0.52206306423019 0.06483401888928 39.098 > 53 55 K 0.95828240726582 0.11610671290847 0.66862179639323 39.098 > 55 56 K 0.95828240726582 0.61610671290847 0.66862179639323 39.098 > 55 57 K 0.23574302799452 0.21692049726657 0.28561813275082 39.098 > 57 58 K 0.23574302799452 0.71692049726657 0.28561813275082 39.098 > 57 59 K 0.38226784699985 0.32066017569941 0.04806178136688 39.098 > 59 60 K 0.38226784699985 0.82066017569941 0.04806178136688 39.098 > 59 61 K 0.48498595797028 0.46009711938673 0.72774175622757 39.098 > 61 62 K 0.48498595797028 0.96009711938673 0.72774175622757 39.098 > 61 63 K 0.23574302799452 0.03307950273343 0.78561813275082 39.098 > 63 64 K 0.23574302799452 0.53307950273343 0.78561813275082 39.098 > 63 65 K 0.07267156749222 0.28257205308471 0.07799655904789 39.098 > 65 66 K 0.07267156749222 0.78257205308471 0.07799655904789 39.098 > 65 67 K 0.73765876970806 0.28121810075761 0.09104358369996 39.098 > 67 68 K 0.73765876970806 0.78121810075761 0.09104358369996 39.098 > 67 69 K 0.92732843250778 0.03257205308471 0.42200344095211 39.098 > 69 70 K 0.92732843250778 0.53257205308471 0.42200344095211 39.098 > 69 71 K 0.26234123029194 0.21878189924239 0.90895641630004 39.098 > 71 72 K 0.26234123029194 0.71878189924239 0.90895641630004 39.098 > 71 73 In 0.44452291643178 0.14869642517027 0.62790466596086 114.818 > 73 74 In 0.44452291643178 0.64869642517027 0.62790466596086 114.818 > 73 75 In 0.44452291643178 0.10130357482973 0.12790466596086 114.818 > 75 76 In 0.44452291643178 0.60130357482973 0.12790466596086 114.818 > 75 77 In 0.55547708356822 0.35130357482973 0.37209533403914 114.818 > 77 78 In 0.55547708356822 0.85130357482973 0.37209533403914 114.818 > 77 79 In 0.55547708356822 0.39869642517027 0.87209533403914 114.818 > 79 80 In 0.55547708356822 0.89869642517027 0.87209533403914 114.818 > 79 81 Se 0.06376639065816 0.19467217664652 0.37852553248921 78.960 > 81 82 Se 0.06376639065816 0.69467217664652 0.37852553248921 78.960 > 81 83 Se 0.06376639065816 0.05532782335348 0.87852553248920 78.960 > 83 84 Se 0.06376639065816 0.55532782335348 0.87852553248920 78.960 > 83 85 Se 0.87754653058990 0.11834469842115 0.53341673087768 78.960 > 85 86 Se 0.87754653058990 0.61834469842115 0.53341673087768 78.960 > 85 87 Se 0.93623360934184 0.30532782335348 0.62147446751080 78.960 > 87 88 Se 0.93623360934184 0.80532782335348 0.62147446751080 78.960 > 87 89 Se 0.53337219523473 0.19435930999936 0.35193621991183 78.960 > 89 90 Se 0.53337219523473 0.69435930999936 0.35193621991183 78.960 > 89 91 Se 0.73590542794510 0.40905766605731 0.33500070728647 78.960 > 91 92 Se 0.73590542794510 0.90905766605731 0.33500070728647 78.960 > 91 93 Se 0.34402489163913 0.40604758384899 0.32061422184470 78.960 > 93 94 Se 0.34402489163913 0.90604758384899 0.32061422184470 78.960 > 93 95 Se 0.40872321119692 0.12874774481648 0.02280959128615 78.960 > 95 96 Se 0.40872321119692 0.62874774481648 0.02280959128615 78.960 > 95 97 Se 0.26409457205490 0.15905766605731 0.16499929271353 78.960 > 97 98 Se 0.26409457205490 0.65905766605731 0.16499929271353 78.960 > 97 99 Se 0.97438846122434 0.33672610511262 0.19277705642521 78.960 > 99 100 Se 0.97438846122434 0.83672610511262 0.19277705642521 78.960 > 99 101 Se 0.46662780476527 0.44435930999936 0.14806378008817 78.960 > 101 102 Se 0.46662780476527 0.94435930999936 0.14806378008817 78.960 > 101 103 Se 0.65597510836087 0.15604758384899 0.17938577815530 78.960 > 103 104 Se 0.65597510836087 0.65604758384899 0.17938577815530 78.960 > 103 105 Se 0.53337219523473 0.05564069000064 0.85193621991183 78.960 > 105 106 Se 0.53337219523473 0.55564069000064 0.85193621991183 78.960 > 105 107 Se 0.59127678880308 0.37874774481648 0.47719040871385 78.960 > 107 108 Se 0.59127678880308 0.87874774481648 0.47719040871385 78.960 > 107 109 Se 0.12245346941010 0.38165530157885 0.46658326912232 78.960 > 109 110 Se 0.12245346941010 0.88165530157885 0.46658326912232 78.960 > 109 111 Se 0.65597510836087 0.09395241615101 0.67938577815530 78.960 > 111 112 Se 0.65597510836087 0.59395241615101 0.67938577815530 78.960 > 111 113 Se 0.40872321119692 0.12125225518352 0.52280959128615 78.960 > 113 114 Se 0.40872321119692 0.62125225518352 0.52280959128615 78.960 > 113 115 Se 0.26409457205490 0.09094233394269 0.66499929271353 78.960 > 115 116 Se 0.26409457205490 0.59094233394269 0.66499929271353 78.960 > 115 117 Se 0.02561153877566 0.16327389488738 0.80722294357479 78.960 > 117 118 Se 0.02561153877566 0.66327389488738 0.80722294357479 78.960 > 117 119 Se 0.59127678880308 0.37125225518352 0.97719040871385 78.960 > 119 120 Se 0.59127678880308 0.87125225518352 0.97719040871385 78.960 > 119 121 Se 0.93623360934184 0.44467217664652 0.12147446751080 78.960 > 121 122 Se 0.93623360934184 0.94467217664652 0.12147446751080 78.960 > 121 123 Se 0.12245346941010 0.36834469842115 0.96658326912232 78.960 > 123 124 Se 0.12245346941010 0.86834469842115 0.96658326912232 78.960 > 123 125 Se 0.87754653058990 0.13165530157885 0.03341673087768 78.960 > 125 126 Se 0.87754653058990 0.63165530157885 0.03341673087768 78.960 > 125 127 Se 0.97438846122434 0.41327389488738 0.69277705642521 78.960 > 127 128 Se 0.97438846122434 0.91327389488738 0.69277705642521 78.960 > 127 129 Se 0.34402489163913 0.34395241615101 0.82061422184470 78.960 > 129 130 Se 0.34402489163913 0.84395241615101 0.82061422184470 78.960 > 129 131 Se 0.02561153877566 0.08672610511262 0.30722294357479 78.960 > 131 132 Se 0.02561153877566 0.58672610511262 0.30722294357479 78.960 > 131 133 Se 0.46662780476527 0.30564069000064 0.64806378008817 78.960 > 133 134 Se 0.46662780476527 0.80564069000064 0.64806378008817 78.960 > 133 135 Se 0.73590542794510 0.34094233394269 0.83500070728647 78.960 > 135 136 Se 0.73590542794510 0.84094233394269 0.83500070728647 78.960 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0031537 0.0000000 0.0207015 0.0000000 4.4377544 0.0000000 0.0206982 0.0000000 4.2357803 -------------------------- Born effective charges -------------------------- 1 K 1.2593554 0.1180117 0.0981693 0.0649467 0.9578718 -0.0806961 0.0012755 -0.0338417 1.1370985 2 K 1.2593554 -0.1180117 0.0981693 -0.0649467 0.9578718 0.0806961 0.0012755 0.0338417 1.1370985 3 K 1.2185629 0.0470691 -0.0753010 0.1360652 0.9031872 -0.2129125 0.0154643 -0.2381380 0.9690993 4 K 0.9532170 -0.0121628 0.0140556 0.0350576 1.1932395 -0.0925453 -0.0355438 0.1460688 1.0174822 5 K 1.2185629 -0.0470691 -0.0753010 -0.1360652 0.9031872 0.2129125 0.0154643 0.2381380 0.9690993 6 K 1.2607656 -0.0667174 0.0707108 -0.1157323 0.9414721 -0.1941763 0.0092621 -0.1878720 1.1409886 7 K 1.2256417 0.0871731 -0.0923384 0.0180841 0.9555022 0.0420258 0.0573521 -0.0199383 1.1844066 8 K 1.1050803 -0.1030024 -0.0179053 -0.0224764 1.2709281 -0.2190439 0.1180113 0.1062582 1.0404990 9 K 1.2593554 -0.1180117 0.0981693 -0.0649467 0.9578718 0.0806961 0.0012755 0.0338417 1.1370985 10 K 1.2607656 0.0667174 0.0707108 0.1157323 0.9414721 0.1941763 0.0092621 0.1878720 1.1409886 11 K 0.9532170 0.0121628 0.0140556 -0.0350576 1.1932395 0.0925453 -0.0355438 -0.1460688 1.0174822 12 K 1.0339063 0.0943938 0.0116606 -0.0337245 1.2033656 -0.0834886 -0.1186243 0.0871453 1.0147652 13 K 0.7313489 0.0067918 -0.0302095 -0.0018718 1.2370582 -0.0512789 -0.0485413 -0.1225673 1.2662065 14 K 1.2607656 0.0667174 0.0707108 0.1157323 0.9414721 0.1941763 0.0092621 0.1878720 1.1409886 15 K 1.0339063 -0.0943938 0.0116606 0.0337245 1.2033656 0.0834886 -0.1186243 -0.0871453 1.0147652 16 K 1.3381284 -0.0137081 -0.0204443 -0.0120828 1.1250941 -0.3603872 0.0101533 0.1161576 1.1120039 17 K 0.7313489 -0.0067918 -0.0302095 0.0018718 1.2370582 0.0512789 -0.0485413 0.1225673 1.2662065 18 K 1.2185629 0.0470691 -0.0753010 0.1360652 0.9031872 -0.2129125 0.0154643 -0.2381380 0.9690993 19 K 1.2256417 -0.0871731 -0.0923384 -0.0180841 0.9555022 -0.0420258 0.0573521 0.0199383 1.1844066 20 K 1.1050803 -0.1030024 -0.0179053 -0.0224764 1.2709281 -0.2190439 0.1180113 0.1062582 1.0404990 21 K 1.2593554 0.1180117 0.0981693 0.0649467 0.9578718 -0.0806961 0.0012755 -0.0338417 1.1370985 22 K 1.3381284 0.0137081 -0.0204443 0.0120828 1.1250941 0.3603872 0.0101533 -0.1161576 1.1120039 23 K 1.3381284 0.0137081 -0.0204443 0.0120828 1.1250941 0.3603872 0.0101533 -0.1161576 1.1120039 24 K 0.9532170 -0.0121628 0.0140556 0.0350576 1.1932395 -0.0925453 -0.0355438 0.1460688 1.0174822 25 K 1.2607656 -0.0667174 0.0707108 -0.1157323 0.9414721 -0.1941763 0.0092621 -0.1878720 1.1409886 26 K 0.7313489 -0.0067918 -0.0302095 0.0018718 1.2370582 0.0512789 -0.0485413 0.1225673 1.2662065 27 K 1.2185629 -0.0470691 -0.0753010 -0.1360652 0.9031872 0.2129125 0.0154643 0.2381380 0.9690993 28 K 1.3381284 -0.0137081 -0.0204443 -0.0120828 1.1250941 -0.3603872 0.0101533 0.1161576 1.1120039 29 K 1.2256417 0.0871731 -0.0923384 0.0180841 0.9555022 0.0420258 0.0573521 -0.0199383 1.1844066 30 K 0.9532170 0.0121628 0.0140556 -0.0350576 1.1932395 0.0925453 -0.0355438 -0.1460688 1.0174822 31 K 0.7313489 0.0067918 -0.0302095 -0.0018718 1.2370582 -0.0512789 -0.0485413 -0.1225673 1.2662065 32 K 1.2256417 -0.0871731 -0.0923384 -0.0180841 0.9555022 -0.0420258 0.0573521 0.0199383 1.1844066 33 K 1.0339063 -0.0943938 0.0116606 0.0337245 1.2033656 0.0834886 -0.1186243 -0.0871453 1.0147652 34 K 1.1050803 0.1030024 -0.0179053 0.0224764 1.2709281 0.2190439 0.1180113 -0.1062582 1.0404990 35 K 1.0339063 0.0943938 0.0116606 -0.0337245 1.2033656 -0.0834886 -0.1186243 0.0871453 1.0147652 36 K 1.1050803 0.1030024 -0.0179053 0.0224764 1.2709281 0.2190439 0.1180113 -0.1062582 1.0404990 37 In 2.2338236 0.1007604 -0.0030226 0.1045623 2.1139615 -0.1417952 -0.0037152 0.0182720 2.2562530 38 In 2.2338236 -0.1007604 -0.0030226 -0.1045623 2.1139615 0.1417952 -0.0037152 -0.0182720 2.2562530 39 In 2.2338236 0.1007604 -0.0030226 0.1045623 2.1139615 -0.1417952 -0.0037152 0.0182720 2.2562530 40 In 2.2338236 -0.1007604 -0.0030226 -0.1045623 2.1139615 0.1417952 -0.0037152 -0.0182720 2.2562530 41 Se -1.4570448 0.1011255 0.0701929 0.0533452 0.1208802 1.3038869 0.0199936 1.2401317 -0.2640424 42 Se -1.4570448 -0.1011255 0.0701929 -0.0533452 0.1208802 -1.3038869 0.0199936 -1.2401317 -0.2640424 43 Se -1.9534687 -0.0388191 -0.0487117 0.0283732 -2.3374588 -0.0394832 -0.0039985 -0.3967806 -2.0543990 44 Se -1.4570448 0.1011255 0.0701929 0.0533452 0.1208802 1.3038869 0.0199936 1.2401317 -0.2640424 45 Se -1.5562168 -0.0137561 0.0468596 -0.0442947 -2.6381347 -0.1414964 0.0322779 -0.1259402 -1.6916633 46 Se -2.3576875 -0.2435145 0.2858236 -0.3461968 -1.7384144 0.3263387 0.2887464 0.0931165 -1.7377245 47 Se -2.2076716 0.1804362 -0.3290336 0.3057877 -1.7473985 0.4137109 -0.3160571 0.1440869 -1.8492990 48 Se -1.5489484 -0.0269844 0.0730468 0.0555297 -1.5631729 -0.0192428 0.0472981 0.2638840 -2.5961378 49 Se -2.3576875 0.2435145 0.2858236 0.3461968 -1.7384144 -0.3263387 0.2887464 -0.0931165 -1.7377245 50 Se -1.2787922 0.0795326 -0.0535529 0.0647226 -1.9979811 0.5668520 -0.0733542 0.5114197 -1.9455369 51 Se -1.5562168 0.0137561 0.0468596 0.0442947 -2.6381347 0.1414964 0.0322779 0.1259402 -1.6916633 52 Se -2.2076716 -0.1804362 -0.3290336 -0.3057877 -1.7473985 -0.4137109 -0.3160571 -0.1440869 -1.8492990 53 Se -1.5562168 0.0137561 0.0468596 0.0442947 -2.6381347 0.1414964 0.0322779 0.1259402 -1.6916633 54 Se -1.5489484 0.0269844 0.0730468 -0.0555297 -1.5631729 0.0192428 0.0472981 -0.2638840 -2.5961378 55 Se -1.9534687 -0.0388191 -0.0487117 0.0283732 -2.3374588 -0.0394832 -0.0039985 -0.3967806 -2.0543990 56 Se -2.2076716 0.1804362 -0.3290336 0.3057877 -1.7473985 0.4137109 -0.3160571 0.1440869 -1.8492990 57 Se -1.5489484 0.0269844 0.0730468 -0.0555297 -1.5631729 0.0192428 0.0472981 -0.2638840 -2.5961378 58 Se -2.3576875 -0.2435145 0.2858236 -0.3461968 -1.7384144 0.3263387 0.2887464 0.0931165 -1.7377245 59 Se -1.2787922 0.0795326 -0.0535529 0.0647226 -1.9979811 0.5668520 -0.0733542 0.5114197 -1.9455369 60 Se -1.5489484 -0.0269844 0.0730468 0.0555297 -1.5631729 -0.0192428 0.0472981 0.2638840 -2.5961378 61 Se -1.4570448 -0.1011255 0.0701929 -0.0533452 0.1208802 -1.3038869 0.0199936 -1.2401317 -0.2640424 62 Se -1.9534687 0.0388191 -0.0487117 -0.0283732 -2.3374588 0.0394832 -0.0039985 0.3967806 -2.0543990 63 Se -1.9534687 0.0388191 -0.0487117 -0.0283732 -2.3374588 0.0394832 -0.0039985 0.3967806 -2.0543990 64 Se -1.2787922 -0.0795326 -0.0535529 -0.0647226 -1.9979811 -0.5668520 -0.0733542 -0.5114197 -1.9455369 65 Se -2.2076716 -0.1804362 -0.3290336 -0.3057877 -1.7473985 -0.4137109 -0.3160571 -0.1440869 -1.8492990 66 Se -1.2787922 -0.0795326 -0.0535529 -0.0647226 -1.9979811 -0.5668520 -0.0733542 -0.5114197 -1.9455369 67 Se -1.5562168 -0.0137561 0.0468596 -0.0442947 -2.6381347 -0.1414964 0.0322779 -0.1259402 -1.6916633 68 Se -2.3576875 0.2435145 0.2858236 0.3461968 -1.7384144 -0.3263387 0.2887464 -0.0931165 -1.7377245 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 6 2 ] 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: 0.32, Number of G-points: 309, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 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 0.605 ( 0.000 0.000 0.000) 0.000 0.634 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 6.185 ( 0.000 0.000 0.000) 0.000 6.188 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.277 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.346 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.744 ( 0.000 0.000 0.000) 0.000 6.761 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 15.258 0.000 3.095) 15.569 0.302 ( 17.147 0.000 -1.019) 17.178 0.497 ( 20.938 0.000 8.752) 22.694 0.630 ( -0.535 0.000 -14.225) 14.235 0.631 ( 7.207 0.000 -3.991) 8.238 0.739 ( 8.246 0.000 6.833) 10.710 0.785 ( -1.233 0.000 9.533) 9.612 0.862 ( 2.727 0.000 -1.429) 3.079 0.936 ( -6.364 0.000 2.873) 6.983 1.021 ( 1.305 0.000 -0.168) 1.316 1.047 ( -0.903 0.000 1.355) 1.628 1.064 ( -0.884 0.000 2.506) 2.657 1.075 ( -2.629 0.000 0.107) 2.631 1.081 ( -6.588 0.000 -5.152) 8.364 1.108 ( -1.182 0.000 -3.900) 4.075 1.186 ( -0.251 0.000 -4.118) 4.126 1.207 ( -0.671 0.000 1.649) 1.781 1.258 ( -5.837 0.000 5.258) 7.856 1.269 ( 8.625 0.000 -8.393) 12.035 1.311 ( -3.551 0.000 -2.554) 4.374 1.343 ( 1.306 0.000 -4.826) 4.999 1.389 ( -2.034 0.000 -2.576) 3.282 1.400 ( -1.066 0.000 0.658) 1.253 1.421 ( -0.912 0.000 0.161) 0.926 1.499 ( -0.952 0.000 -2.438) 2.618 1.502 ( 2.240 0.000 -0.875) 2.405 1.532 ( -3.204 0.000 -0.711) 3.282 1.535 ( 5.931 0.000 4.643) 7.532 1.565 ( 3.709 0.000 2.023) 4.225 1.582 ( 3.539 0.000 3.497) 4.975 1.600 ( 2.079 0.000 6.828) 7.138 1.657 ( -0.396 0.000 -6.148) 6.161 1.688 ( -1.033 0.000 0.406) 1.110 1.695 ( 0.879 0.000 4.551) 4.635 1.743 ( 2.013 0.000 -0.613) 2.104 1.763 ( -0.630 0.000 2.326) 2.410 1.790 ( 2.303 0.000 1.569) 2.787 1.806 ( -0.964 0.000 -4.584) 4.684 1.856 ( -1.450 0.000 -0.595) 1.567 1.883 ( -0.869 0.000 0.926) 1.270 1.883 ( -0.983 0.000 -1.637) 1.909 1.910 ( 3.449 0.000 2.442) 4.226 1.933 ( 1.763 0.000 0.030) 1.764 1.974 ( -1.154 0.000 -0.669) 1.334 1.974 ( -4.966 0.000 1.414) 5.163 2.013 ( 0.062 0.000 -0.012) 0.064 2.039 ( 0.284 0.000 0.091) 0.298 2.094 ( -4.255 0.000 0.539) 4.289 2.098 ( -4.929 0.000 1.723) 5.221 2.111 ( -2.225 0.000 1.815) 2.871 2.145 ( -2.550 0.000 -1.706) 3.068 2.149 ( -4.384 0.000 -2.777) 5.189 2.173 ( -3.779 0.000 -0.590) 3.825 2.186 ( 0.176 0.000 2.192) 2.199 2.226 ( -3.001 0.000 -3.698) 4.762 2.264 ( -1.908 0.000 -1.591) 2.485 2.285 ( -1.366 0.000 -0.498) 1.453 2.302 ( 0.373 0.000 2.869) 2.893 2.309 ( -1.702 0.000 0.830) 1.893 2.327 ( -0.715 0.000 -1.438) 1.606 2.353 ( -1.726 0.000 -1.025) 2.007 2.358 ( -3.710 0.000 -0.360) 3.727 2.390 ( -0.474 0.000 0.549) 0.725 2.392 ( -0.155 0.000 1.259) 1.268 2.406 ( 0.271 0.000 2.185) 2.201 2.421 ( -0.923 0.000 -0.683) 1.148 2.438 ( -3.037 0.000 -1.508) 3.391 2.452 ( -1.805 0.000 1.649) 2.445 2.462 ( 1.393 0.000 -3.400) 3.674 2.481 ( 1.432 0.000 0.348) 1.474 2.489 ( 2.013 0.000 0.532) 2.083 2.504 ( -0.163 0.000 0.367) 0.402 2.507 ( 0.873 0.000 2.145) 2.316 2.540 ( 1.236 0.000 0.860) 1.506 2.545 ( 0.206 0.000 0.193) 0.283 2.562 ( 2.304 0.000 -0.918) 2.480 2.585 ( 2.214 0.000 -2.009) 2.990 2.606 ( 0.282 0.000 0.744) 0.796 2.619 ( 1.058 0.000 -1.900) 2.175 2.623 ( 0.610 0.000 1.843) 1.941 2.658 ( 1.545 0.000 1.584) 2.213 2.665 ( 1.377 0.000 1.804) 2.269 2.682 ( 1.074 0.000 -0.876) 1.386 2.706 ( 1.652 0.000 -0.830) 1.849 2.707 ( 0.371 0.000 -1.669) 1.710 2.716 ( 0.304 0.000 -0.589) 0.663 2.718 ( -0.014 0.000 1.243) 1.243 2.723 ( -1.292 0.000 -1.655) 2.100 2.755 ( 1.896 0.000 -2.063) 2.802 2.787 ( 0.929 0.000 1.581) 1.834 2.794 ( -0.176 0.000 -0.166) 0.242 2.806 ( 1.380 0.000 0.650) 1.526 2.825 ( 0.896 0.000 -0.848) 1.234 2.827 ( -0.504 0.000 -2.119) 2.178 2.832 ( -1.150 0.000 1.486) 1.879 2.840 ( 2.611 0.000 -0.317) 2.630 2.872 ( -0.022 0.000 -1.694) 1.694 2.889 ( 0.716 0.000 1.420) 1.590 2.900 ( -0.862 0.000 1.116) 1.410 2.903 ( -1.133 0.000 -1.720) 2.060 2.909 ( -1.346 0.000 1.296) 1.869 2.939 ( -0.625 0.000 0.158) 0.645 2.959 ( 0.344 0.000 -1.123) 1.174 2.964 ( -0.567 0.000 1.431) 1.539 2.982 ( 1.632 0.000 0.160) 1.640 3.003 ( 0.522 0.000 0.501) 0.724 3.020 ( 1.075 0.000 0.631) 1.247 3.031 ( 0.050 0.000 -0.528) 0.531 3.056 ( 0.866 0.000 -2.510) 2.655 3.092 ( 0.631 0.000 -2.473) 2.552 3.108 ( 1.274 0.000 3.359) 3.592 3.118 ( 2.942 0.000 -2.011) 3.564 3.137 ( 1.759 0.000 0.146) 1.765 3.152 ( -0.216 0.000 1.208) 1.227 3.191 ( -0.253 0.000 0.956) 0.989 3.229 ( -1.872 0.000 0.632) 1.976 3.268 ( -4.161 0.000 -0.435) 4.183 3.281 ( -2.829 0.000 -0.671) 2.907 3.301 ( 0.288 0.000 0.109) 0.308 3.309 ( 1.485 0.000 2.899) 3.257 3.330 ( -0.037 0.000 0.474) 0.475 3.331 ( -0.119 0.000 0.075) 0.141 3.373 ( -1.000 0.000 -0.582) 1.157 3.388 ( -1.088 0.000 -3.641) 3.800 3.418 ( -1.290 0.000 1.136) 1.719 3.478 ( -2.053 0.000 -1.299) 2.430 3.478 ( -1.582 0.000 0.507) 1.661 3.487 ( 3.026 0.000 -0.205) 3.033 3.489 ( 0.160 0.000 2.187) 2.193 3.518 ( -0.537 0.000 0.449) 0.700 3.530 ( -1.035 0.000 0.638) 1.215 3.553 ( -0.947 0.000 0.152) 0.959 3.555 ( 0.964 0.000 -0.498) 1.085 3.573 ( -0.439 0.000 -0.102) 0.451 3.591 ( 0.171 0.000 -2.455) 2.461 3.610 ( 0.619 0.000 -2.008) 2.101 3.638 ( 1.778 0.000 -1.243) 2.169 3.647 ( 0.186 0.000 0.461) 0.497 3.696 ( 1.430 0.000 -1.311) 1.940 3.698 ( 2.141 0.000 2.131) 3.021 3.706 ( 1.541 0.000 -0.412) 1.595 3.749 ( 0.579 0.000 -2.007) 2.089 3.759 ( -4.682 0.000 4.441) 6.453 3.769 ( -1.301 0.000 -2.408) 2.737 3.785 ( 2.701 0.000 -0.641) 2.776 3.846 ( 1.434 0.000 -2.188) 2.616 3.853 ( -1.228 0.000 -0.116) 1.234 3.897 ( -3.084 0.000 0.531) 3.130 3.915 ( 0.978 0.000 2.293) 2.493 3.917 ( 0.518 0.000 2.255) 2.314 3.962 ( -1.089 0.000 1.374) 1.754 3.967 ( 0.526 0.000 1.388) 1.484 3.983 ( -4.708 0.000 -2.060) 5.139 3.992 ( 3.083 0.000 -1.754) 3.547 4.037 ( -0.707 0.000 1.688) 1.830 4.052 ( 1.363 0.000 0.725) 1.544 4.094 ( -1.797 0.000 -2.658) 3.209 4.096 ( 1.108 0.000 2.176) 2.442 4.127 ( -0.274 0.000 -0.509) 0.578 4.148 ( -0.563 0.000 1.060) 1.200 4.151 ( 1.029 0.000 0.342) 1.084 4.200 ( -0.761 0.000 -3.088) 3.180 4.219 ( 1.069 0.000 -1.435) 1.789 4.227 ( 0.277 0.000 1.018) 1.055 4.282 ( -2.584 0.000 1.514) 2.995 4.293 ( -0.085 0.000 2.024) 2.026 4.316 ( -0.312 0.000 -3.634) 3.647 4.346 ( 0.332 0.000 -1.542) 1.577 4.347 ( -1.606 0.000 1.375) 2.114 4.385 ( -0.860 0.000 2.314) 2.469 4.423 ( 1.040 0.000 -2.894) 3.075 4.437 ( 1.952 0.000 -0.213) 1.964 4.464 ( 2.532 0.000 -0.946) 2.703 4.464 ( 4.207 0.000 3.823) 5.685 4.489 ( 2.530 0.000 1.159) 2.783 4.543 ( 3.410 0.000 1.610) 3.771 4.567 ( 2.705 0.000 -1.178) 2.950 4.592 ( 0.177 0.000 1.204) 1.217 4.649 ( 0.625 0.000 0.617) 0.878 4.654 ( -0.720 0.000 -0.945) 1.188 4.662 ( 0.354 0.000 1.035) 1.094 4.710 ( -0.371 0.000 0.061) 0.376 4.778 ( -1.245 0.000 1.914) 2.283 4.859 ( -2.451 0.000 -7.292) 7.692 5.546 ( 0.785 0.000 0.095) 0.791 5.551 ( -0.685 0.000 0.137) 0.698 5.574 ( 0.729 0.000 -0.219) 0.761 5.627 ( -0.460 0.000 0.212) 0.507 5.805 ( -0.255 0.000 0.150) 0.296 5.814 ( 0.300 0.000 0.025) 0.301 5.819 ( 0.095 0.000 -0.716) 0.722 5.855 ( -0.505 0.000 1.303) 1.398 6.179 ( -1.227 0.000 1.848) 2.218 6.187 ( -0.014 0.000 -0.398) 0.398 6.192 ( -0.881 0.000 -0.466) 0.996 6.232 ( -0.592 0.000 -0.271) 0.651 6.286 ( 0.744 0.000 0.643) 0.983 6.311 ( -2.001 0.000 0.054) 2.001 6.440 ( 2.079 0.000 1.113) 2.358 6.541 ( -0.445 0.000 -4.229) 4.252 6.698 ( -0.891 0.000 3.043) 3.171 6.719 ( -1.062 0.000 0.077) 1.065 6.746 ( 0.121 0.000 0.414) 0.431 6.753 ( -0.676 0.000 -0.197) 0.704 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 12.680 0.000 1.980) 12.834 0.589 ( 14.507 0.000 -0.974) 14.540 0.640 ( 5.895 0.000 -8.086) 10.007 0.696 ( 6.253 0.000 -1.995) 6.564 0.787 ( -2.124 0.000 4.877) 5.319 0.793 ( 3.698 0.000 1.809) 4.117 0.802 ( -6.098 0.000 -0.648) 6.133 0.903 ( -6.402 0.000 -3.670) 7.380 0.910 ( -4.234 0.000 2.001) 4.683 0.930 ( -9.000 0.000 4.777) 10.189 0.967 ( 5.435 0.000 1.257) 5.578 1.022 ( -2.957 0.000 4.549) 5.425 1.036 ( 0.495 0.000 1.473) 1.554 1.064 ( 0.725 0.000 -5.191) 5.242 1.125 ( 7.929 0.000 1.994) 8.175 1.129 ( -4.780 0.000 1.231) 4.936 1.209 ( 0.261 0.000 -2.801) 2.813 1.243 ( 3.113 0.000 2.414) 3.939 1.258 ( -3.863 0.000 -0.831) 3.952 1.287 ( 2.436 0.000 1.268) 2.746 1.328 ( -2.332 0.000 -2.052) 3.106 1.392 ( 1.206 0.000 -3.316) 3.528 1.409 ( 0.693 0.000 0.426) 0.813 1.465 ( -3.455 0.000 2.932) 4.531 1.474 ( 10.553 0.000 -10.014) 14.548 1.529 ( 2.218 0.000 -1.686) 2.786 1.550 ( -5.773 0.000 0.042) 5.773 1.582 ( 0.976 0.000 -1.617) 1.889 1.589 ( -0.352 0.000 1.302) 1.349 1.621 ( 0.610 0.000 -4.658) 4.697 1.648 ( 1.896 0.000 -0.492) 1.959 1.697 ( 4.220 0.000 5.237) 6.726 1.707 ( -0.410 0.000 1.119) 1.192 1.726 ( 3.435 0.000 4.208) 5.432 1.737 ( 1.602 0.000 4.968) 5.220 1.765 ( -1.882 0.000 -3.034) 3.570 1.779 ( -3.846 0.000 2.734) 4.718 1.795 ( 2.140 0.000 -3.961) 4.502 1.840 ( -3.579 0.000 -0.144) 3.582 1.880 ( -3.146 0.000 -0.821) 3.252 1.891 ( 1.828 0.000 2.466) 3.070 1.911 ( 2.397 0.000 0.596) 2.470 1.917 ( -1.276 0.000 0.594) 1.408 1.952 ( -2.083 0.000 0.810) 2.235 1.975 ( 1.307 0.000 1.428) 1.936 1.989 ( -1.126 0.000 -1.462) 1.845 1.994 ( -4.866 0.000 0.320) 4.877 2.013 ( -2.818 0.000 -0.288) 2.833 2.051 ( -1.881 0.000 -1.443) 2.371 2.054 ( -1.569 0.000 1.931) 2.488 2.067 ( -2.852 0.000 -1.305) 3.137 2.117 ( 0.639 0.000 1.237) 1.392 2.159 ( -0.010 0.000 -2.133) 2.133 2.165 ( -2.091 0.000 1.650) 2.664 2.176 ( -0.820 0.000 -1.541) 1.745 2.201 ( -3.896 0.000 0.971) 4.015 2.267 ( 0.169 0.000 -0.225) 0.282 2.272 ( -2.368 0.000 -0.897) 2.532 2.298 ( -0.815 0.000 -0.397) 0.906 2.299 ( -1.161 0.000 0.945) 1.497 2.315 ( 1.185 0.000 0.520) 1.294 2.333 ( -1.067 0.000 -0.232) 1.092 2.345 ( -1.690 0.000 -1.243) 2.098 2.383 ( -2.196 0.000 -1.053) 2.436 2.399 ( -0.489 0.000 -0.651) 0.814 2.421 ( -0.779 0.000 0.893) 1.185 2.423 ( 0.809 0.000 -1.486) 1.692 2.428 ( -0.420 0.000 -1.214) 1.285 2.456 ( -0.772 0.000 4.883) 4.944 2.464 ( -0.610 0.000 -0.604) 0.859 2.491 ( 1.777 0.000 -0.609) 1.878 2.536 ( 1.033 0.000 -0.256) 1.064 2.551 ( 2.020 0.000 1.730) 2.660 2.577 ( 1.310 0.000 -0.033) 1.311 2.593 ( 3.465 0.000 0.263) 3.475 2.598 ( 0.027 0.000 -1.986) 1.986 2.619 ( 0.946 0.000 -0.100) 0.951 2.631 ( 0.521 0.000 -0.199) 0.557 2.633 ( 1.838 0.000 1.441) 2.336 2.665 ( 2.154 0.000 1.752) 2.777 2.670 ( -0.216 0.000 -1.103) 1.124 2.685 ( -0.937 0.000 -2.002) 2.210 2.700 ( -0.326 0.000 -0.417) 0.529 2.706 ( 0.518 0.000 -1.741) 1.817 2.710 ( 1.854 0.000 0.436) 1.905 2.714 ( -0.750 0.000 0.582) 0.950 2.740 ( 3.463 0.000 1.654) 3.838 2.754 ( 1.067 0.000 1.077) 1.516 2.761 ( -1.544 0.000 0.398) 1.595 2.781 ( -0.225 0.000 0.712) 0.746 2.789 ( -1.035 0.000 -2.193) 2.425 2.801 ( 0.483 0.000 -0.383) 0.617 2.814 ( -0.209 0.000 -0.831) 0.856 2.841 ( -2.726 0.000 0.668) 2.807 2.841 ( 1.229 0.000 0.629) 1.380 2.844 ( 1.210 0.000 -1.548) 1.965 2.865 ( -1.256 0.000 0.385) 1.314 2.868 ( -0.351 0.000 -0.022) 0.352 2.881 ( 1.789 0.000 -1.539) 2.360 2.896 ( -3.036 0.000 -0.234) 3.045 2.915 ( 0.290 0.000 1.344) 1.375 2.947 ( 2.478 0.000 2.289) 3.373 2.952 ( -0.377 0.000 -0.236) 0.445 2.973 ( 0.333 0.000 0.476) 0.581 2.992 ( -0.031 0.000 0.840) 0.840 3.022 ( -0.287 0.000 -1.095) 1.132 3.029 ( -0.236 0.000 -0.367) 0.437 3.047 ( -0.478 0.000 -2.937) 2.976 3.059 ( 2.922 0.000 0.031) 2.923 3.100 ( 1.145 0.000 0.311) 1.187 3.123 ( -2.238 0.000 0.762) 2.365 3.128 ( 0.029 0.000 -1.287) 1.287 3.155 ( -1.234 0.000 2.550) 2.833 3.170 ( 2.196 0.000 -1.074) 2.444 3.198 ( -0.296 0.000 1.229) 1.264 3.220 ( 3.831 0.000 0.918) 3.939 3.248 ( 0.724 0.000 1.883) 2.018 3.251 ( -0.543 0.000 -1.090) 1.217 3.291 ( -3.025 0.000 -2.205) 3.743 3.293 ( -3.098 0.000 -0.780) 3.195 3.312 ( 0.106 0.000 1.236) 1.240 3.356 ( 1.757 0.000 0.413) 1.805 3.373 ( 0.909 0.000 0.399) 0.993 3.374 ( 0.690 0.000 -2.623) 2.712 3.384 ( -2.296 0.000 2.234) 3.203 3.420 ( -2.492 0.000 1.933) 3.154 3.424 ( -2.640 0.000 -2.553) 3.672 3.491 ( -1.223 0.000 0.984) 1.570 3.520 ( 0.422 0.000 -0.060) 0.426 3.525 ( 0.327 0.000 -1.359) 1.397 3.534 ( 1.215 0.000 0.459) 1.299 3.550 ( 0.676 0.000 0.184) 0.700 3.571 ( 0.165 0.000 -0.909) 0.924 3.574 ( 0.661 0.000 -0.351) 0.748 3.596 ( 0.507 0.000 -0.489) 0.704 3.619 ( 0.641 0.000 -0.235) 0.682 3.655 ( 0.269 0.000 -0.037) 0.271 3.660 ( 0.706 0.000 0.533) 0.885 3.702 ( -1.377 0.000 0.521) 1.473 3.719 ( 0.212 0.000 -0.016) 0.213 3.731 ( 0.234 0.000 -0.658) 0.699 3.731 ( 1.284 0.000 -0.195) 1.299 3.750 ( -0.337 0.000 0.227) 0.406 3.751 ( 0.608 0.000 0.503) 0.789 3.780 ( -0.995 0.000 -2.518) 2.708 3.830 ( -1.284 0.000 0.266) 1.311 3.840 ( -2.081 0.000 0.400) 2.119 3.876 ( 0.251 0.000 0.964) 0.996 3.914 ( -0.758 0.000 0.146) 0.772 3.918 ( 0.407 0.000 -0.743) 0.847 3.934 ( -0.014 0.000 -0.134) 0.134 3.979 ( 1.056 0.000 1.877) 2.154 3.990 ( 0.641 0.000 0.340) 0.726 4.030 ( -0.570 0.000 1.548) 1.649 4.046 ( 3.068 0.000 0.432) 3.098 4.058 ( -1.019 0.000 -1.543) 1.849 4.073 ( 0.811 0.000 -0.719) 1.084 4.098 ( -1.169 0.000 -0.900) 1.475 4.104 ( -2.256 0.000 2.017) 3.027 4.137 ( 0.064 0.000 -1.279) 1.281 4.173 ( -0.471 0.000 -0.871) 0.991 4.176 ( 0.707 0.000 0.310) 0.772 4.241 ( 0.931 0.000 -0.164) 0.945 4.244 ( 0.460 0.000 1.289) 1.369 4.264 ( 0.578 0.000 -0.630) 0.855 4.290 ( -1.419 0.000 -0.992) 1.732 4.304 ( 0.211 0.000 0.170) 0.272 4.326 ( -0.116 0.000 0.197) 0.229 4.362 ( 0.748 0.000 1.555) 1.725 4.382 ( -0.256 0.000 0.957) 0.991 4.410 ( -0.506 0.000 -3.570) 3.605 4.457 ( 0.594 0.000 -0.392) 0.712 4.491 ( 0.808 0.000 0.072) 0.811 4.545 ( 2.497 0.000 0.436) 2.535 4.560 ( 3.799 0.000 4.438) 5.841 4.599 ( 0.414 0.000 -0.498) 0.647 4.600 ( 2.302 0.000 0.169) 2.308 4.618 ( 2.114 0.000 -0.890) 2.294 4.628 ( -1.560 0.000 -1.836) 2.409 4.646 ( -1.347 0.000 0.104) 1.351 4.681 ( 2.095 0.000 0.583) 2.174 4.704 ( -0.220 0.000 0.048) 0.225 4.751 ( -2.688 0.000 2.012) 3.357 4.776 ( -3.560 0.000 -2.445) 4.319 5.540 ( -0.363 0.000 -0.008) 0.363 5.559 ( 0.450 0.000 0.079) 0.457 5.585 ( 0.444 0.000 -0.054) 0.447 5.620 ( -0.258 0.000 -0.045) 0.262 5.803 ( -0.003 0.000 0.120) 0.120 5.817 ( -0.009 0.000 -0.410) 0.410 5.820 ( 0.246 0.000 0.008) 0.246 5.851 ( -0.244 0.000 0.273) 0.367 6.166 ( -0.544 0.000 0.334) 0.639 6.179 ( -0.329 0.000 -0.387) 0.508 6.185 ( -0.048 0.000 -0.084) 0.097 6.215 ( -0.777 0.000 0.053) 0.779 6.293 ( -0.264 0.000 -0.102) 0.283 6.302 ( 0.528 0.000 0.425) 0.678 6.468 ( 0.618 0.000 0.708) 0.940 6.517 ( -0.696 0.000 -1.215) 1.400 6.695 ( -0.228 0.000 0.597) 0.639 6.702 ( -0.589 0.000 -0.016) 0.590 6.742 ( -0.338 0.000 -0.190) 0.388 6.749 ( 0.048 0.000 0.210) 0.216 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 0.000 12.882 0.000) 12.882 0.307 ( 0.000 14.534 0.000) 14.534 0.597 ( 0.000 26.474 0.000) 26.474 0.690 ( 0.000 8.333 0.000) 8.333 0.735 ( 0.000 2.965 0.000) 2.965 0.772 ( 0.000 11.123 0.000) 11.123 0.796 ( 0.000 3.007 0.000) 3.007 0.872 ( 0.000 0.343 0.000) 0.343 0.938 ( 0.000 -2.390 0.000) 2.390 1.000 ( 0.000 -4.186 0.000) 4.186 1.012 ( 0.000 -4.513 0.000) 4.513 1.013 ( 0.000 -1.258 0.000) 1.258 1.042 ( 0.000 -1.795 0.000) 1.795 1.116 ( 0.000 -4.433 0.000) 4.433 1.127 ( 0.000 0.823 0.000) 0.823 1.135 ( 0.000 -5.971 0.000) 5.971 1.162 ( 0.000 0.102 0.000) 0.102 1.260 ( 0.000 -1.835 0.000) 1.835 1.291 ( 0.000 5.351 0.000) 5.351 1.347 ( 0.000 -6.042 0.000) 6.042 1.376 ( 0.000 0.654 0.000) 0.654 1.380 ( 0.000 -0.538 0.000) 0.538 1.408 ( 0.000 1.129 0.000) 1.129 1.452 ( 0.000 -0.627 0.000) 0.627 1.458 ( 0.000 1.850 0.000) 1.850 1.467 ( 0.000 1.099 0.000) 1.099 1.531 ( 0.000 3.772 0.000) 3.772 1.554 ( 0.000 3.521 0.000) 3.521 1.563 ( 0.000 -0.834 0.000) 0.834 1.582 ( 0.000 -3.154 0.000) 3.154 1.597 ( 0.000 -3.368 0.000) 3.368 1.641 ( 0.000 4.788 0.000) 4.788 1.646 ( 0.000 -1.051 0.000) 1.051 1.708 ( 0.000 -1.386 0.000) 1.386 1.734 ( 0.000 1.161 0.000) 1.161 1.736 ( 0.000 -2.008 0.000) 2.008 1.812 ( 0.000 -1.392 0.000) 1.392 1.821 ( 0.000 -2.969 0.000) 2.969 1.835 ( 0.000 -2.064 0.000) 2.064 1.849 ( 0.000 4.135 0.000) 4.135 1.881 ( 0.000 0.416 0.000) 0.416 1.918 ( 0.000 1.081 0.000) 1.081 1.922 ( 0.000 1.246 0.000) 1.246 1.938 ( 0.000 -0.682 0.000) 0.682 1.951 ( 0.000 -2.426 0.000) 2.426 1.989 ( 0.000 0.295 0.000) 0.295 2.058 ( 0.000 -2.680 0.000) 2.680 2.072 ( 0.000 -0.019 0.000) 0.019 2.113 ( 0.000 -2.278 0.000) 2.278 2.126 ( 0.000 -4.217 0.000) 4.217 2.150 ( 0.000 -0.153 0.000) 0.153 2.163 ( 0.000 -0.365 0.000) 0.365 2.170 ( 0.000 0.515 0.000) 0.515 2.221 ( 0.000 -2.518 0.000) 2.518 2.239 ( 0.000 -3.312 0.000) 3.312 2.244 ( 0.000 -5.141 0.000) 5.141 2.247 ( 0.000 -1.915 0.000) 1.915 2.273 ( 0.000 -1.181 0.000) 1.181 2.303 ( 0.000 0.760 0.000) 0.760 2.316 ( 0.000 -2.833 0.000) 2.833 2.320 ( 0.000 -0.378 0.000) 0.378 2.346 ( 0.000 -2.381 0.000) 2.381 2.367 ( 0.000 -0.781 0.000) 0.781 2.397 ( 0.000 -1.049 0.000) 1.049 2.400 ( 0.000 -0.694 0.000) 0.694 2.432 ( 0.000 1.952 0.000) 1.952 2.437 ( 0.000 -3.276 0.000) 3.276 2.449 ( 0.000 -2.117 0.000) 2.117 2.456 ( 0.000 -3.498 0.000) 3.498 2.467 ( 0.000 1.990 0.000) 1.990 2.486 ( 0.000 0.589 0.000) 0.589 2.495 ( 0.000 -0.469 0.000) 0.469 2.508 ( 0.000 3.425 0.000) 3.425 2.519 ( 0.000 -2.225 0.000) 2.225 2.538 ( 0.000 0.374 0.000) 0.374 2.561 ( 0.000 0.589 0.000) 0.589 2.573 ( 0.000 1.151 0.000) 1.151 2.603 ( 0.000 0.443 0.000) 0.443 2.604 ( 0.000 0.117 0.000) 0.117 2.617 ( 0.000 1.176 0.000) 1.176 2.631 ( 0.000 -3.044 0.000) 3.044 2.654 ( 0.000 0.683 0.000) 0.683 2.680 ( 0.000 -0.617 0.000) 0.617 2.683 ( 0.000 -1.508 0.000) 1.508 2.692 ( 0.000 -1.766 0.000) 1.766 2.707 ( 0.000 -2.878 0.000) 2.878 2.728 ( 0.000 -3.645 0.000) 3.645 2.731 ( 0.000 -0.441 0.000) 0.441 2.746 ( 0.000 -1.067 0.000) 1.067 2.747 ( 0.000 -1.062 0.000) 1.062 2.767 ( 0.000 -4.687 0.000) 4.687 2.769 ( 0.000 0.888 0.000) 0.888 2.772 ( 0.000 -0.288 0.000) 0.288 2.794 ( 0.000 1.219 0.000) 1.219 2.830 ( 0.000 2.656 0.000) 2.656 2.845 ( 0.000 -0.661 0.000) 0.661 2.874 ( 0.000 0.245 0.000) 0.245 2.890 ( 0.000 0.593 0.000) 0.593 2.912 ( 0.000 1.225 0.000) 1.225 2.917 ( 0.000 -1.609 0.000) 1.609 2.933 ( 0.000 2.078 0.000) 2.078 2.953 ( 0.000 1.023 0.000) 1.023 2.955 ( 0.000 2.953 0.000) 2.953 2.961 ( 0.000 1.391 0.000) 1.391 2.991 ( 0.000 -0.142 0.000) 0.142 3.008 ( 0.000 -1.499 0.000) 1.499 3.027 ( 0.000 0.078 0.000) 0.078 3.028 ( 0.000 -1.387 0.000) 1.387 3.062 ( 0.000 -0.418 0.000) 0.418 3.069 ( 0.000 2.348 0.000) 2.348 3.108 ( 0.000 -0.862 0.000) 0.862 3.123 ( 0.000 3.352 0.000) 3.352 3.155 ( 0.000 1.522 0.000) 1.522 3.188 ( 0.000 3.286 0.000) 3.286 3.209 ( 0.000 0.668 0.000) 0.668 3.224 ( 0.000 -0.849 0.000) 0.849 3.259 ( 0.000 -1.945 0.000) 1.945 3.319 ( 0.000 2.515 0.000) 2.515 3.321 ( 0.000 -0.113 0.000) 0.113 3.348 ( 0.000 0.514 0.000) 0.514 3.356 ( 0.000 -2.270 0.000) 2.270 3.377 ( 0.000 2.351 0.000) 2.351 3.384 ( 0.000 1.692 0.000) 1.692 3.405 ( 0.000 0.213 0.000) 0.213 3.435 ( 0.000 2.850 0.000) 2.850 3.452 ( 0.000 0.792 0.000) 0.792 3.479 ( 0.000 2.294 0.000) 2.294 3.496 ( 0.000 0.697 0.000) 0.697 3.506 ( 0.000 1.016 0.000) 1.016 3.518 ( 0.000 0.619 0.000) 0.619 3.519 ( 0.000 -0.909 0.000) 0.909 3.537 ( 0.000 -0.058 0.000) 0.058 3.552 ( 0.000 1.749 0.000) 1.749 3.588 ( 0.000 0.587 0.000) 0.587 3.604 ( 0.000 -0.435 0.000) 0.435 3.615 ( 0.000 -1.019 0.000) 1.019 3.671 ( 0.000 5.236 0.000) 5.236 3.672 ( 0.000 -1.546 0.000) 1.546 3.713 ( 0.000 1.748 0.000) 1.748 3.716 ( 0.000 1.463 0.000) 1.463 3.744 ( 0.000 2.808 0.000) 2.808 3.764 ( 0.000 2.690 0.000) 2.690 3.781 ( 0.000 0.031 0.000) 0.031 3.789 ( 0.000 -0.904 0.000) 0.904 3.814 ( 0.000 0.813 0.000) 0.813 3.817 ( 0.000 1.129 0.000) 1.129 3.865 ( 0.000 -1.113 0.000) 1.113 3.884 ( 0.000 -0.459 0.000) 0.459 3.910 ( 0.000 -1.370 0.000) 1.370 3.936 ( 0.000 1.154 0.000) 1.154 3.966 ( 0.000 -2.876 0.000) 2.876 3.967 ( 0.000 0.203 0.000) 0.203 3.985 ( 0.000 1.165 0.000) 1.165 4.012 ( 0.000 -0.638 0.000) 0.638 4.027 ( 0.000 -0.754 0.000) 0.754 4.055 ( 0.000 -0.120 0.000) 0.120 4.088 ( 0.000 -1.635 0.000) 1.635 4.100 ( 0.000 0.619 0.000) 0.619 4.137 ( 0.000 1.931 0.000) 1.931 4.151 ( 0.000 0.558 0.000) 0.558 4.156 ( 0.000 0.811 0.000) 0.811 4.189 ( 0.000 -1.014 0.000) 1.014 4.220 ( 0.000 -0.656 0.000) 0.656 4.239 ( 0.000 0.525 0.000) 0.525 4.258 ( 0.000 0.204 0.000) 0.204 4.301 ( 0.000 0.131 0.000) 0.131 4.312 ( 0.000 -0.609 0.000) 0.609 4.335 ( 0.000 -1.687 0.000) 1.687 4.350 ( 0.000 -1.277 0.000) 1.277 4.373 ( 0.000 -0.769 0.000) 0.769 4.401 ( 0.000 -0.155 0.000) 0.155 4.410 ( 0.000 1.667 0.000) 1.667 4.429 ( 0.000 0.633 0.000) 0.633 4.435 ( 0.000 -1.485 0.000) 1.485 4.507 ( 0.000 0.484 0.000) 0.484 4.509 ( 0.000 0.219 0.000) 0.219 4.534 ( 0.000 -0.761 0.000) 0.761 4.540 ( 0.000 1.149 0.000) 1.149 4.594 ( 0.000 -0.726 0.000) 0.726 4.644 ( 0.000 -0.981 0.000) 0.981 4.667 ( 0.000 0.780 0.000) 0.780 4.730 ( 0.000 0.991 0.000) 0.991 4.742 ( 0.000 -3.522 0.000) 3.522 4.783 ( 0.000 -2.211 0.000) 2.211 5.546 ( 0.000 0.540 0.000) 0.540 5.566 ( 0.000 0.125 0.000) 0.125 5.575 ( 0.000 1.136 0.000) 1.136 5.627 ( 0.000 -0.403 0.000) 0.403 5.841 ( 0.000 3.220 0.000) 3.220 5.858 ( 0.000 3.806 0.000) 3.806 5.865 ( 0.000 3.372 0.000) 3.372 6.020 ( 0.000 -0.012 0.000) 0.012 6.164 ( 0.000 -1.514 0.000) 1.514 6.180 ( 0.000 -0.870 0.000) 0.870 6.217 ( 0.000 0.879 0.000) 0.879 6.272 ( 0.000 -0.347 0.000) 0.347 6.319 ( 0.000 -0.042 0.000) 0.042 6.334 ( 0.000 -0.528 0.000) 0.528 6.338 ( 0.000 -0.653 0.000) 0.653 6.367 ( 0.000 -2.785 0.000) 2.785 6.695 ( 0.000 0.396 0.000) 0.396 6.715 ( 0.000 -0.924 0.000) 0.924 6.757 ( 0.000 0.567 0.000) 0.567 6.819 ( 0.000 -1.870 0.000) 1.870 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 11.464 8.785 -2.311) 14.627 0.439 ( 10.287 9.746 7.661) 16.109 0.630 ( -1.126 6.494 -6.516) 9.268 0.683 ( 1.223 7.912 -3.871) 8.893 0.718 ( 2.738 6.163 1.362) 6.880 0.821 ( 1.358 5.702 4.053) 7.127 0.839 ( 2.947 0.873 2.287) 3.831 0.892 ( 4.851 5.541 0.927) 7.423 0.926 ( -1.711 0.105 3.877) 4.239 0.963 ( -1.912 -4.163 -1.031) 4.695 0.981 ( 1.053 -3.153 2.203) 3.988 1.013 ( -3.394 -1.675 -0.566) 3.827 1.061 ( 1.154 -0.380 -2.704) 2.965 1.108 ( -1.818 -0.681 0.208) 1.953 1.116 ( -2.106 -3.053 -1.977) 4.202 1.155 ( 0.002 -3.279 1.541) 3.623 1.166 ( 1.890 -0.331 -1.324) 2.331 1.248 ( -3.508 -0.714 2.136) 4.169 1.285 ( -4.055 -3.279 0.790) 5.274 1.316 ( -1.428 -2.802 -0.131) 3.148 1.329 ( -1.714 4.165 -2.534) 5.168 1.362 ( -0.493 1.434 -6.477) 6.652 1.400 ( 3.307 2.785 -3.275) 5.424 1.444 ( 0.169 0.655 -4.145) 4.199 1.466 ( -0.583 -2.368 1.346) 2.785 1.486 ( 0.456 -0.572 2.367) 2.477 1.528 ( 1.619 0.609 2.910) 3.385 1.568 ( 0.279 0.881 -1.812) 2.034 1.576 ( 0.776 -2.817 1.436) 3.256 1.604 ( 0.125 0.071 2.315) 2.319 1.617 ( 3.079 2.464 -2.734) 4.799 1.650 ( 2.711 0.256 1.461) 3.090 1.665 ( 1.454 2.494 0.965) 3.044 1.694 ( 3.263 -1.944 2.040) 4.311 1.727 ( -2.539 0.614 -2.740) 3.785 1.764 ( 0.007 -0.530 0.260) 0.591 1.798 ( 0.747 -4.023 -0.443) 4.115 1.807 ( 0.636 0.568 3.829) 3.923 1.836 ( -1.463 -1.029 -0.272) 1.809 1.854 ( -1.577 1.055 -0.469) 1.954 1.889 ( -2.518 -0.892 1.105) 2.890 1.908 ( 4.009 -0.395 2.781) 4.895 1.934 ( 1.055 1.083 0.023) 1.512 1.960 ( 0.417 1.648 -0.298) 1.726 1.987 ( 1.773 -2.699 0.199) 3.236 2.015 ( -2.095 -3.326 -0.481) 3.960 2.040 ( 0.267 1.009 -2.183) 2.420 2.056 ( -1.798 -2.668 1.671) 3.625 2.072 ( -2.516 -0.882 4.758) 5.454 2.099 ( -2.613 -1.410 -2.343) 3.782 2.112 ( -3.314 1.281 -0.096) 3.554 2.116 ( -1.153 -2.140 -3.541) 4.295 2.157 ( -1.468 0.164 -1.152) 1.873 2.205 ( -1.162 -2.601 -0.489) 2.891 2.214 ( -3.061 0.907 0.523) 3.236 2.249 ( -0.281 -2.705 -0.871) 2.856 2.263 ( -0.370 -1.642 0.036) 1.684 2.292 ( -0.210 -2.246 0.343) 2.282 2.296 ( 0.080 -0.619 -0.560) 0.839 2.320 ( -0.799 0.802 -0.413) 1.205 2.332 ( -0.289 -2.159 1.901) 2.891 2.344 ( -1.111 -1.386 -0.806) 1.951 2.356 ( -1.260 -1.261 0.183) 1.791 2.390 ( 1.391 -0.428 -1.364) 1.995 2.405 ( -0.274 -2.645 0.773) 2.769 2.423 ( -1.028 2.553 1.507) 3.138 2.430 ( -0.199 -1.004 -0.291) 1.064 2.432 ( 0.679 -2.152 -0.780) 2.388 2.453 ( -0.654 0.798 -0.023) 1.032 2.475 ( -1.861 0.038 1.067) 2.145 2.490 ( 1.817 0.693 -1.538) 2.480 2.514 ( 1.342 -0.150 0.866) 1.604 2.520 ( 0.026 0.613 1.081) 1.243 2.529 ( -0.756 -0.393 -0.140) 0.864 2.543 ( 1.893 -0.879 0.354) 2.117 2.554 ( 0.728 -1.107 -0.434) 1.394 2.569 ( 1.392 -0.452 -0.203) 1.478 2.594 ( -1.145 -0.509 0.570) 1.377 2.606 ( -0.743 -1.414 0.494) 1.672 2.633 ( -0.208 1.432 -1.062) 1.795 2.652 ( 1.466 -1.651 0.548) 2.275 2.655 ( 2.443 -0.053 -0.099) 2.445 2.664 ( -0.448 0.705 0.503) 0.975 2.675 ( -0.786 -3.066 0.161) 3.169 2.693 ( 0.412 0.017 0.245) 0.479 2.705 ( 1.646 -2.218 -1.547) 3.166 2.716 ( -0.543 -2.074 0.560) 2.216 2.733 ( -0.737 -2.247 -2.063) 3.138 2.750 ( 0.539 -3.653 0.151) 3.695 2.754 ( 1.341 -0.032 -0.334) 1.382 2.771 ( 2.067 -2.471 -0.245) 3.231 2.780 ( 1.128 0.025 -0.462) 1.219 2.792 ( -0.058 -1.171 0.955) 1.511 2.807 ( -0.137 1.086 -0.841) 1.380 2.823 ( -0.362 0.351 -0.199) 0.542 2.844 ( 0.559 -1.293 -0.515) 1.500 2.858 ( -1.899 -0.320 1.401) 2.381 2.896 ( 0.427 1.230 -0.460) 1.381 2.909 ( -0.357 -0.402 -0.004) 0.538 2.910 ( -0.455 0.490 0.737) 0.995 2.931 ( -0.047 1.557 0.085) 1.560 2.941 ( 0.859 -0.635 1.389) 1.752 2.961 ( -0.164 -0.495 0.990) 1.118 2.982 ( -0.532 0.344 -1.861) 1.966 2.998 ( -1.080 0.844 -0.583) 1.489 3.009 ( 0.530 0.865 -0.021) 1.015 3.019 ( -0.282 -0.401 -0.671) 0.831 3.054 ( 0.700 -0.004 -0.290) 0.757 3.061 ( 2.714 1.169 -0.127) 2.958 3.097 ( 0.775 -0.114 0.185) 0.805 3.104 ( 0.845 -0.808 -0.359) 1.223 3.123 ( 0.070 1.379 1.101) 1.766 3.151 ( -1.376 0.009 1.310) 1.900 3.172 ( 0.201 3.850 -1.064) 3.999 3.208 ( -1.144 0.957 -0.766) 1.677 3.211 ( -0.420 -0.616 1.179) 1.395 3.245 ( -0.355 -0.457 -1.035) 1.186 3.299 ( -3.241 2.300 0.230) 3.981 3.307 ( 0.462 0.261 0.952) 1.090 3.345 ( 0.274 0.922 -0.478) 1.074 3.361 ( 0.431 1.642 -1.547) 2.297 3.380 ( -0.420 1.868 2.304) 2.996 3.393 ( 0.620 1.890 0.797) 2.142 3.424 ( -0.800 0.101 0.611) 1.012 3.425 ( -0.914 1.908 -0.004) 2.115 3.441 ( -2.385 2.139 -0.725) 3.284 3.467 ( -1.435 -1.051 -0.572) 1.869 3.487 ( 1.498 0.063 0.295) 1.528 3.494 ( -0.188 0.226 0.442) 0.531 3.516 ( 0.795 -0.871 -1.250) 1.718 3.536 ( 0.060 1.787 0.160) 1.795 3.556 ( 1.691 0.934 0.776) 2.082 3.574 ( -0.525 1.596 0.676) 1.811 3.584 ( 3.477 0.667 -2.438) 4.299 3.611 ( 1.698 -0.064 0.543) 1.784 3.656 ( -0.885 4.736 -0.157) 4.821 3.661 ( 1.617 -1.320 -1.121) 2.369 3.679 ( 0.994 2.587 -1.596) 3.198 3.710 ( -0.358 1.226 1.541) 2.002 3.732 ( 1.161 1.597 -1.477) 2.466 3.736 ( 0.038 2.164 -0.493) 2.220 3.744 ( -1.111 2.422 0.533) 2.717 3.764 ( -1.158 1.270 1.126) 2.055 3.799 ( -0.686 2.241 -0.436) 2.384 3.813 ( 1.070 1.442 0.590) 1.890 3.837 ( 1.092 -0.587 -1.243) 1.755 3.877 ( 1.608 -2.054 1.693) 3.110 3.879 ( -0.677 -0.999 1.013) 1.576 3.895 ( -1.263 1.291 0.423) 1.855 3.925 ( -2.064 0.171 -0.552) 2.143 3.964 ( 0.867 -1.753 -1.912) 2.735 3.965 ( 0.615 0.517 -0.360) 0.880 3.985 ( -1.411 1.005 1.282) 2.155 3.989 ( -1.772 0.488 -0.018) 1.838 4.009 ( -1.642 -0.248 1.075) 1.978 4.051 ( 1.001 -1.177 1.181) 1.944 4.073 ( -1.150 -1.082 -0.748) 1.747 4.076 ( -1.287 0.899 0.297) 1.597 4.136 ( 0.702 -1.538 -0.668) 1.818 4.165 ( -1.138 0.259 -2.169) 2.463 4.172 ( 0.777 0.621 0.212) 1.017 4.203 ( 0.522 -1.727 -1.386) 2.275 4.218 ( 0.469 -0.156 0.648) 0.815 4.229 ( -1.131 1.909 0.134) 2.223 4.276 ( -1.142 -0.244 0.622) 1.323 4.279 ( 0.451 -1.018 2.116) 2.391 4.307 ( -0.036 -0.422 -1.249) 1.318 4.329 ( -1.069 -1.375 -0.628) 1.851 4.352 ( 0.574 0.115 0.357) 0.686 4.373 ( -0.581 -0.514 0.777) 1.098 4.395 ( 1.107 -1.974 1.446) 2.686 4.410 ( 2.213 -1.085 0.308) 2.484 4.447 ( -1.847 -0.290 -2.402) 3.043 4.468 ( 2.699 -0.509 1.004) 2.924 4.497 ( 2.765 0.046 -0.580) 2.826 4.526 ( 1.171 -2.208 -0.059) 2.500 4.576 ( 1.562 -0.652 2.581) 3.087 4.585 ( 3.776 0.429 0.567) 3.842 4.626 ( 2.794 -0.273 -0.830) 2.927 4.640 ( -0.221 -0.585 -0.863) 1.066 4.666 ( -0.136 0.436 0.023) 0.458 4.712 ( -0.970 -0.835 -1.929) 2.315 4.744 ( -0.711 -1.368 1.955) 2.490 4.791 ( -0.322 -3.476 -0.792) 3.580 5.549 ( 0.394 0.333 -0.002) 0.516 5.567 ( -0.770 0.920 0.939) 1.524 5.571 ( 0.528 0.092 -1.093) 1.217 5.624 ( -0.364 -0.451 0.197) 0.612 5.842 ( -0.070 3.249 0.112) 3.251 5.844 ( -0.332 3.644 -0.746) 3.734 5.873 ( 0.114 3.318 0.983) 3.462 5.957 ( -3.854 4.073 -1.220) 5.739 6.161 ( -0.860 -1.352 1.654) 2.303 6.175 ( -0.332 -1.039 -0.877) 1.400 6.212 ( -0.602 1.160 -0.834) 1.551 6.256 ( -1.423 1.390 0.197) 1.999 6.286 ( 0.247 0.198 0.485) 0.579 6.305 ( -1.227 -0.286 0.388) 1.318 6.394 ( 2.042 -3.259 -0.096) 3.847 6.431 ( 3.064 -5.200 -0.104) 6.036 6.695 ( -0.081 0.211 0.412) 0.470 6.708 ( -0.555 -0.539 -0.064) 0.777 6.757 ( -0.207 0.363 0.523) 0.669 6.787 ( -2.277 0.000 -0.547) 2.342 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 2.149 -0.965 -4.699) 5.257 0.614 ( 11.202 3.822 -0.244) 11.838 0.657 ( 6.779 2.750 1.320) 7.434 0.721 ( 2.989 3.498 -2.159) 5.083 0.775 ( 2.463 1.224 2.428) 3.669 0.825 ( 0.292 2.656 4.016) 4.824 0.831 ( -5.975 -0.744 -0.230) 6.026 0.876 ( 1.009 -2.278 -3.109) 3.984 0.910 ( -5.833 1.448 0.838) 6.068 0.961 ( -3.550 0.551 1.693) 3.972 0.976 ( -1.929 -0.325 0.524) 2.025 1.028 ( -0.738 -4.501 -0.650) 4.608 1.029 ( -2.721 0.877 1.018) 3.035 1.075 ( -0.327 1.839 -1.575) 2.444 1.095 ( 3.129 -3.281 1.796) 4.876 1.146 ( -1.969 1.981 1.045) 2.982 1.193 ( 4.236 0.471 -0.315) 4.274 1.209 ( -6.044 -0.957 -0.950) 6.193 1.236 ( -0.321 1.793 0.851) 2.010 1.266 ( 0.645 -2.239 0.120) 2.333 1.325 ( 3.500 1.338 1.755) 4.138 1.362 ( 2.840 -3.677 2.265) 5.169 1.415 ( -3.840 0.171 -1.354) 4.075 1.440 ( 0.465 -1.052 -0.837) 1.422 1.472 ( 1.418 -0.199 -3.628) 3.901 1.523 ( 1.246 -1.814 -2.691) 3.477 1.564 ( 3.871 3.537 -1.876) 5.569 1.604 ( 2.113 -0.275 2.471) 3.263 1.609 ( 0.282 0.608 0.137) 0.685 1.624 ( 2.034 1.296 -4.026) 4.693 1.651 ( -0.404 -0.588 1.971) 2.096 1.679 ( 1.474 -1.483 -1.910) 2.832 1.694 ( -0.353 -0.764 -1.453) 1.679 1.704 ( 2.557 -0.894 -1.857) 3.284 1.736 ( 2.256 -0.429 1.374) 2.676 1.766 ( -3.524 1.360 1.595) 4.101 1.772 ( -1.827 -0.151 1.296) 2.245 1.815 ( 0.396 1.057 2.710) 2.936 1.837 ( -1.809 -1.133 -0.155) 2.140 1.873 ( 3.067 0.640 1.302) 3.393 1.894 ( 1.109 0.504 -0.003) 1.218 1.913 ( -2.825 0.473 1.071) 3.058 1.933 ( -1.005 -3.948 -0.948) 4.183 1.955 ( 0.773 -0.849 -0.043) 1.149 1.971 ( 2.450 -0.527 0.862) 2.650 1.993 ( -3.364 -0.972 0.118) 3.504 1.999 ( -2.379 -0.661 1.635) 2.961 2.027 ( -1.497 1.014 -1.199) 2.169 2.037 ( -1.804 -0.696 -0.578) 2.018 2.060 ( -3.179 4.015 0.128) 5.123 2.109 ( 1.864 1.471 4.079) 4.720 2.115 ( 1.004 0.292 -1.727) 2.019 2.136 ( 1.102 0.507 -0.072) 1.215 2.173 ( -1.998 -1.418 -0.149) 2.454 2.190 ( -0.282 1.521 -1.427) 2.105 2.216 ( -1.606 -0.551 -1.013) 1.977 2.228 ( -4.189 -0.624 -1.130) 4.383 2.254 ( -1.946 -0.468 2.112) 2.910 2.271 ( -0.905 -2.286 -1.811) 3.054 2.288 ( -1.349 0.197 -0.724) 1.544 2.306 ( -0.833 0.392 0.570) 1.083 2.313 ( -1.467 0.075 0.602) 1.587 2.352 ( -1.532 -0.641 -2.005) 2.604 2.373 ( 0.321 0.788 2.052) 2.222 2.399 ( -0.896 0.173 -1.089) 1.421 2.423 ( -0.285 -1.416 -0.478) 1.521 2.431 ( 1.114 -1.988 0.243) 2.292 2.453 ( 0.965 2.100 -0.118) 2.314 2.475 ( 2.214 0.058 -3.008) 3.735 2.481 ( -0.630 1.286 2.322) 2.728 2.495 ( 0.980 -0.103 2.190) 2.402 2.505 ( -0.066 1.836 3.079) 3.586 2.527 ( -0.816 -1.766 -0.572) 2.028 2.540 ( 1.028 -3.490 0.545) 3.678 2.557 ( -0.303 -2.013 -1.240) 2.383 2.577 ( -0.109 -0.586 -0.841) 1.031 2.595 ( 1.766 -2.166 0.090) 2.796 2.600 ( 1.537 -2.772 0.074) 3.171 2.631 ( 2.861 -1.198 -0.610) 3.161 2.640 ( 0.307 -1.295 -0.360) 1.379 2.651 ( 0.266 -2.051 -0.220) 2.080 2.669 ( -0.093 -1.302 0.104) 1.309 2.679 ( 0.993 -1.399 0.480) 1.781 2.691 ( -1.099 -0.109 0.109) 1.110 2.708 ( 0.158 -1.804 0.409) 1.857 2.710 ( 0.979 -2.019 -0.526) 2.305 2.720 ( 1.639 -1.774 -1.217) 2.704 2.741 ( 0.676 -1.490 -2.363) 2.874 2.756 ( -0.084 -1.920 0.475) 1.979 2.762 ( -0.553 -1.460 0.037) 1.562 2.765 ( -2.499 -1.864 1.009) 3.277 2.783 ( 0.119 1.174 0.141) 1.188 2.789 ( -0.256 -2.055 0.861) 2.243 2.819 ( -0.308 0.638 0.120) 0.718 2.825 ( 2.004 -1.853 -1.756) 3.245 2.850 ( 2.073 -0.151 -0.217) 2.090 2.865 ( 1.102 -0.324 2.244) 2.521 2.889 ( -0.629 -1.908 1.996) 2.832 2.900 ( -0.943 0.679 -0.256) 1.189 2.909 ( -0.074 -0.939 -0.226) 0.969 2.934 ( -1.823 -1.883 -0.608) 2.690 2.942 ( -1.171 0.397 -1.058) 1.627 2.944 ( 0.031 3.542 -0.232) 3.550 2.974 ( 0.075 -1.237 0.933) 1.551 2.983 ( -0.782 0.077 -2.105) 2.247 3.012 ( 1.346 0.199 -0.475) 1.441 3.035 ( 0.064 -0.053 1.113) 1.117 3.041 ( 0.111 -0.422 1.166) 1.245 3.059 ( -1.047 2.548 -1.224) 3.014 3.093 ( 0.574 -1.430 -0.554) 1.638 3.118 ( -1.800 -0.894 0.767) 2.151 3.142 ( 0.130 -0.388 1.873) 1.917 3.165 ( 0.906 0.470 -1.680) 1.966 3.179 ( -0.343 1.418 1.624) 2.182 3.194 ( 3.892 0.308 -0.586) 3.948 3.222 ( 0.350 2.339 -0.311) 2.385 3.249 ( 1.555 2.153 -0.984) 2.833 3.279 ( -2.150 1.156 1.576) 2.906 3.304 ( -1.764 1.412 -1.100) 2.513 3.319 ( -0.088 1.077 -0.331) 1.130 3.342 ( -2.420 0.464 0.311) 2.483 3.383 ( 0.208 0.577 -0.439) 0.754 3.388 ( -1.946 0.342 2.158) 2.926 3.391 ( 0.818 1.779 0.480) 2.016 3.412 ( -0.571 3.123 -0.834) 3.282 3.429 ( -0.361 1.828 -1.092) 2.159 3.443 ( -0.438 3.199 -0.291) 3.242 3.489 ( -0.295 -0.130 1.023) 1.072 3.507 ( 0.181 -0.064 -0.721) 0.746 3.536 ( 1.266 2.207 1.450) 2.928 3.550 ( 0.436 0.862 0.070) 0.969 3.570 ( 0.182 0.497 -0.277) 0.597 3.588 ( 1.638 0.648 0.184) 1.771 3.602 ( -0.248 0.172 -2.599) 2.616 3.628 ( -1.274 4.175 -0.940) 4.466 3.658 ( 2.368 0.108 1.347) 2.727 3.674 ( 0.795 1.387 -0.375) 1.642 3.693 ( 0.874 3.845 -1.293) 4.149 3.726 ( 0.003 -0.014 0.229) 0.229 3.728 ( 0.281 0.256 1.499) 1.546 3.737 ( -0.045 4.593 -0.422) 4.613 3.763 ( 1.189 2.530 0.103) 2.798 3.775 ( -0.666 2.856 -0.529) 2.980 3.777 ( 1.891 0.826 0.850) 2.232 3.811 ( -0.669 2.098 -0.090) 2.203 3.835 ( -2.511 2.013 -1.610) 3.599 3.848 ( -2.028 0.195 0.760) 2.174 3.875 ( 0.521 0.641 0.395) 0.916 3.917 ( 0.281 -0.836 -0.491) 1.010 3.922 ( 0.372 -0.769 -0.213) 0.880 3.936 ( -0.588 0.442 1.228) 1.432 3.944 ( -0.610 0.153 1.725) 1.836 3.969 ( -0.518 -1.823 -1.824) 2.630 3.989 ( -0.623 -2.783 0.774) 2.955 4.017 ( 1.427 -1.640 -0.752) 2.300 4.044 ( -0.772 -0.583 0.859) 1.294 4.065 ( 0.582 -0.946 0.575) 1.251 4.094 ( 0.640 0.306 1.782) 1.917 4.131 ( -0.654 -1.228 -2.853) 3.174 4.146 ( -2.056 1.079 -1.356) 2.689 4.151 ( 0.743 -0.662 -0.333) 1.049 4.199 ( 0.056 1.083 1.131) 1.567 4.233 ( -0.111 -1.282 -0.156) 1.296 4.241 ( 1.305 -0.458 0.744) 1.570 4.260 ( -0.339 0.125 -0.093) 0.373 4.280 ( -0.566 -0.614 -0.300) 0.887 4.300 ( 0.323 -1.002 0.822) 1.336 4.310 ( -0.515 -0.913 -0.616) 1.215 4.347 ( -1.202 -1.376 -0.212) 1.839 4.380 ( 0.178 -0.057 0.650) 0.676 4.414 ( -0.190 -0.314 -1.335) 1.385 4.442 ( 0.880 -1.344 -0.233) 1.623 4.457 ( 3.495 -3.113 0.564) 4.714 4.496 ( -0.497 -2.453 0.877) 2.652 4.538 ( 2.179 -2.005 0.347) 2.982 4.547 ( 0.641 -3.233 -0.278) 3.308 4.608 ( 0.888 -0.010 1.655) 1.878 4.620 ( -0.757 0.942 -0.195) 1.225 4.655 ( 1.900 0.758 -0.773) 2.186 4.662 ( 0.421 0.522 -0.819) 1.059 4.674 ( 2.530 -0.298 0.252) 2.559 4.693 ( 0.013 -0.731 -1.083) 1.307 4.722 ( -1.879 -1.351 0.906) 2.485 4.755 ( -2.986 -1.824 0.037) 3.499 5.555 ( -0.245 0.850 -0.054) 0.886 5.557 ( 0.162 0.063 0.105) 0.204 5.578 ( 0.311 -0.402 -0.119) 0.522 5.619 ( -0.253 -0.425 0.050) 0.497 5.837 ( -0.009 3.607 -0.209) 3.613 5.847 ( 0.152 2.976 0.114) 2.982 5.877 ( 0.090 2.810 0.365) 2.835 5.908 ( -1.416 4.620 -0.420) 4.851 6.152 ( -0.472 -0.980 0.491) 1.194 6.166 ( -0.268 -1.275 -0.445) 1.377 6.199 ( -0.407 1.386 -0.226) 1.462 6.240 ( -0.470 1.642 0.105) 1.711 6.290 ( 0.031 0.047 -0.052) 0.077 6.303 ( 0.280 -0.053 0.415) 0.504 6.419 ( 0.672 -3.835 0.118) 3.895 6.453 ( 0.243 -4.496 -0.299) 4.512 6.694 ( -0.144 -0.107 0.127) 0.219 6.701 ( -0.207 0.163 0.081) 0.275 6.750 ( -0.546 0.002 -0.124) 0.560 6.761 ( -0.414 0.570 0.069) 0.708 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 11.592 0.000) 11.592 0.581 ( 0.000 11.423 0.000) 11.423 0.712 ( 0.000 -7.477 0.000) 7.477 0.762 ( 0.000 -5.721 0.000) 5.721 0.762 ( 0.000 -1.624 0.000) 1.624 0.810 ( 0.000 -7.500 0.000) 7.500 0.887 ( 0.000 -2.743 0.000) 2.743 0.893 ( 0.000 5.897 0.000) 5.897 0.951 ( 0.000 -5.783 0.000) 5.783 0.986 ( 0.000 4.343 0.000) 4.343 1.021 ( 0.000 5.635 0.000) 5.635 1.052 ( 0.000 1.246 0.000) 1.246 1.078 ( 0.000 4.526 0.000) 4.526 1.098 ( 0.000 11.280 0.000) 11.280 1.128 ( 0.000 3.116 0.000) 3.116 1.194 ( 0.000 5.962 0.000) 5.962 1.212 ( 0.000 4.739 0.000) 4.739 1.219 ( 0.000 -2.387 0.000) 2.387 1.239 ( 0.000 1.583 0.000) 1.583 1.322 ( 0.000 -1.668 0.000) 1.668 1.326 ( 0.000 -4.930 0.000) 4.930 1.372 ( 0.000 -2.922 0.000) 2.922 1.418 ( 0.000 2.245 0.000) 2.245 1.442 ( 0.000 -0.784 0.000) 0.784 1.485 ( 0.000 -3.436 0.000) 3.436 1.486 ( 0.000 4.436 0.000) 4.436 1.517 ( 0.000 -1.617 0.000) 1.617 1.523 ( 0.000 -2.256 0.000) 2.256 1.601 ( 0.000 5.121 0.000) 5.121 1.607 ( 0.000 -0.268 0.000) 0.268 1.624 ( 0.000 -5.079 0.000) 5.079 1.668 ( 0.000 3.429 0.000) 3.429 1.680 ( 0.000 1.346 0.000) 1.346 1.700 ( 0.000 4.623 0.000) 4.623 1.724 ( 0.000 4.272 0.000) 4.272 1.731 ( 0.000 -2.339 0.000) 2.339 1.734 ( 0.000 -2.173 0.000) 2.173 1.782 ( 0.000 2.339 0.000) 2.339 1.807 ( 0.000 0.515 0.000) 0.515 1.886 ( 0.000 -6.377 0.000) 6.377 1.906 ( 0.000 -0.811 0.000) 0.811 1.921 ( 0.000 -0.184 0.000) 0.184 1.952 ( 0.000 -0.692 0.000) 0.692 1.960 ( 0.000 2.836 0.000) 2.836 1.967 ( 0.000 0.895 0.000) 0.895 1.973 ( 0.000 2.820 0.000) 2.820 2.014 ( 0.000 -4.881 0.000) 4.881 2.047 ( 0.000 1.032 0.000) 1.032 2.065 ( 0.000 -0.002 0.000) 0.002 2.100 ( 0.000 -1.650 0.000) 1.650 2.116 ( 0.000 -2.119 0.000) 2.119 2.128 ( 0.000 -2.886 0.000) 2.886 2.163 ( 0.000 0.750 0.000) 0.750 2.163 ( 0.000 1.547 0.000) 1.547 2.184 ( 0.000 -1.555 0.000) 1.555 2.213 ( 0.000 -3.476 0.000) 3.476 2.239 ( 0.000 -3.277 0.000) 3.277 2.251 ( 0.000 -0.379 0.000) 0.379 2.285 ( 0.000 -1.809 0.000) 1.809 2.292 ( 0.000 0.880 0.000) 0.880 2.315 ( 0.000 -4.567 0.000) 4.567 2.326 ( 0.000 -2.934 0.000) 2.934 2.329 ( 0.000 0.530 0.000) 0.530 2.339 ( 0.000 -1.309 0.000) 1.309 2.355 ( 0.000 1.436 0.000) 1.436 2.363 ( 0.000 -2.100 0.000) 2.100 2.396 ( 0.000 0.061 0.000) 0.061 2.412 ( 0.000 -4.026 0.000) 4.026 2.421 ( 0.000 -4.040 0.000) 4.040 2.460 ( 0.000 0.616 0.000) 0.616 2.483 ( 0.000 -1.406 0.000) 1.406 2.500 ( 0.000 -0.555 0.000) 0.555 2.511 ( 0.000 0.191 0.000) 0.191 2.530 ( 0.000 -0.283 0.000) 0.283 2.556 ( 0.000 0.690 0.000) 0.690 2.567 ( 0.000 -0.769 0.000) 0.769 2.573 ( 0.000 -3.510 0.000) 3.510 2.587 ( 0.000 2.043 0.000) 2.043 2.602 ( 0.000 0.100 0.000) 0.100 2.611 ( 0.000 -2.102 0.000) 2.102 2.612 ( 0.000 -2.485 0.000) 2.485 2.632 ( 0.000 -0.034 0.000) 0.034 2.645 ( 0.000 -1.681 0.000) 1.681 2.654 ( 0.000 -0.441 0.000) 0.441 2.671 ( 0.000 0.924 0.000) 0.924 2.672 ( 0.000 -0.678 0.000) 0.678 2.693 ( 0.000 2.275 0.000) 2.275 2.706 ( 0.000 -0.080 0.000) 0.080 2.725 ( 0.000 0.909 0.000) 0.909 2.733 ( 0.000 -2.105 0.000) 2.105 2.765 ( 0.000 2.665 0.000) 2.665 2.771 ( 0.000 0.007 0.000) 0.007 2.802 ( 0.000 -1.277 0.000) 1.277 2.803 ( 0.000 0.044 0.000) 0.044 2.814 ( 0.000 0.554 0.000) 0.554 2.852 ( 0.000 -3.692 0.000) 3.692 2.874 ( 0.000 0.535 0.000) 0.535 2.905 ( 0.000 0.351 0.000) 0.351 2.927 ( 0.000 1.717 0.000) 1.717 2.936 ( 0.000 1.174 0.000) 1.174 2.952 ( 0.000 -1.952 0.000) 1.952 2.956 ( 0.000 0.095 0.000) 0.095 2.962 ( 0.000 -0.168 0.000) 0.168 2.984 ( 0.000 1.947 0.000) 1.947 2.995 ( 0.000 -0.321 0.000) 0.321 3.002 ( 0.000 -0.373 0.000) 0.373 3.028 ( 0.000 2.091 0.000) 2.091 3.041 ( 0.000 -0.456 0.000) 0.456 3.053 ( 0.000 0.933 0.000) 0.933 3.079 ( 0.000 0.363 0.000) 0.363 3.093 ( 0.000 -1.060 0.000) 1.060 3.135 ( 0.000 -3.140 0.000) 3.140 3.178 ( 0.000 -1.968 0.000) 1.968 3.191 ( 0.000 3.173 0.000) 3.173 3.207 ( 0.000 -1.467 0.000) 1.467 3.259 ( 0.000 1.969 0.000) 1.969 3.292 ( 0.000 3.861 0.000) 3.861 3.303 ( 0.000 -0.001 0.000) 0.001 3.327 ( 0.000 0.592 0.000) 0.592 3.358 ( 0.000 -1.032 0.000) 1.032 3.375 ( 0.000 -1.485 0.000) 1.485 3.386 ( 0.000 2.959 0.000) 2.959 3.403 ( 0.000 -1.188 0.000) 1.188 3.412 ( 0.000 1.013 0.000) 1.013 3.454 ( 0.000 -0.223 0.000) 0.223 3.475 ( 0.000 0.963 0.000) 0.963 3.494 ( 0.000 0.171 0.000) 0.171 3.507 ( 0.000 -0.093 0.000) 0.093 3.520 ( 0.000 0.281 0.000) 0.281 3.531 ( 0.000 -0.833 0.000) 0.833 3.553 ( 0.000 1.583 0.000) 1.583 3.566 ( 0.000 1.661 0.000) 1.661 3.586 ( 0.000 1.516 0.000) 1.516 3.590 ( 0.000 1.462 0.000) 1.462 3.618 ( 0.000 1.035 0.000) 1.035 3.625 ( 0.000 4.639 0.000) 4.639 3.682 ( 0.000 2.325 0.000) 2.325 3.720 ( 0.000 -1.071 0.000) 1.071 3.742 ( 0.000 0.767 0.000) 0.767 3.752 ( 0.000 0.873 0.000) 0.873 3.765 ( 0.000 -0.709 0.000) 0.709 3.770 ( 0.000 -1.466 0.000) 1.466 3.782 ( 0.000 0.187 0.000) 0.187 3.796 ( 0.000 -2.331 0.000) 2.331 3.827 ( 0.000 2.832 0.000) 2.832 3.867 ( 0.000 1.629 0.000) 1.629 3.872 ( 0.000 1.945 0.000) 1.945 3.893 ( 0.000 1.524 0.000) 1.524 3.912 ( 0.000 3.075 0.000) 3.075 3.924 ( 0.000 -0.947 0.000) 0.947 3.959 ( 0.000 0.131 0.000) 0.131 3.968 ( 0.000 1.421 0.000) 1.421 3.998 ( 0.000 0.032 0.000) 0.032 4.028 ( 0.000 0.468 0.000) 0.468 4.040 ( 0.000 3.017 0.000) 3.017 4.062 ( 0.000 -1.138 0.000) 1.138 4.063 ( 0.000 0.208 0.000) 0.208 4.080 ( 0.000 -1.484 0.000) 1.484 4.116 ( 0.000 -2.408 0.000) 2.408 4.167 ( 0.000 -0.005 0.000) 0.005 4.172 ( 0.000 -0.350 0.000) 0.350 4.183 ( 0.000 1.517 0.000) 1.517 4.212 ( 0.000 -0.403 0.000) 0.403 4.233 ( 0.000 -0.188 0.000) 0.188 4.237 ( 0.000 -2.193 0.000) 2.193 4.291 ( 0.000 -2.094 0.000) 2.094 4.301 ( 0.000 -0.977 0.000) 0.977 4.312 ( 0.000 -0.057 0.000) 0.057 4.329 ( 0.000 -0.249 0.000) 0.249 4.363 ( 0.000 -0.340 0.000) 0.340 4.383 ( 0.000 -1.291 0.000) 1.291 4.406 ( 0.000 -2.199 0.000) 2.199 4.438 ( 0.000 1.653 0.000) 1.653 4.451 ( 0.000 1.894 0.000) 1.894 4.500 ( 0.000 -1.019 0.000) 1.019 4.526 ( 0.000 -0.808 0.000) 0.808 4.536 ( 0.000 2.305 0.000) 2.305 4.560 ( 0.000 1.249 0.000) 1.249 4.589 ( 0.000 0.341 0.000) 0.341 4.628 ( 0.000 -0.544 0.000) 0.544 4.669 ( 0.000 -2.934 0.000) 2.934 4.686 ( 0.000 0.833 0.000) 0.833 4.719 ( 0.000 -3.752 0.000) 3.752 4.737 ( 0.000 -0.455 0.000) 0.455 5.558 ( 0.000 0.831 0.000) 0.831 5.576 ( 0.000 0.634 0.000) 0.634 5.588 ( 0.000 0.122 0.000) 0.122 5.610 ( 0.000 -1.218 0.000) 1.218 5.921 ( 0.000 3.953 0.000) 3.953 5.932 ( 0.000 2.685 0.000) 2.685 5.933 ( 0.000 2.903 0.000) 2.903 6.013 ( 0.000 -0.773 0.000) 0.773 6.136 ( 0.000 -0.990 0.000) 0.990 6.152 ( 0.000 -1.572 0.000) 1.572 6.237 ( 0.000 0.976 0.000) 0.976 6.265 ( 0.000 -0.368 0.000) 0.368 6.314 ( 0.000 -0.388 0.000) 0.388 6.315 ( 0.000 -0.719 0.000) 0.719 6.325 ( 0.000 -0.494 0.000) 0.494 6.333 ( 0.000 -0.914 0.000) 0.914 6.701 ( 0.000 0.387 0.000) 0.387 6.718 ( 0.000 1.191 0.000) 1.191 6.751 ( 0.000 -1.199 0.000) 1.199 6.778 ( 0.000 -1.776 0.000) 1.776 ======================= Grid point 11 (8/24) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 3.116 6.556 -3.164) 7.918 0.641 ( 4.886 7.821 5.835) 10.913 0.704 ( -0.670 -5.075 2.389) 5.649 0.734 ( -3.224 2.579 -3.229) 5.241 0.738 ( -1.135 -4.497 -2.043) 5.068 0.810 ( -1.261 -4.978 3.471) 6.198 0.867 ( 0.768 -1.318 -4.672) 4.914 0.908 ( -2.081 2.083 0.005) 2.944 0.922 ( -2.026 -4.337 1.431) 4.996 0.969 ( -0.757 4.255 -0.999) 4.436 0.997 ( -1.205 7.123 1.610) 7.401 1.050 ( -0.961 0.166 -0.323) 1.028 1.073 ( 1.784 1.568 -1.701) 2.921 1.102 ( 0.951 -0.064 0.376) 1.025 1.139 ( 0.300 2.617 0.880) 2.778 1.142 ( -2.974 3.733 0.044) 4.773 1.226 ( 0.531 -1.535 -0.252) 1.643 1.244 ( 0.612 7.488 0.405) 7.523 1.270 ( 1.985 3.366 1.220) 4.094 1.274 ( -2.570 0.986 3.072) 4.125 1.356 ( 0.402 -2.478 -1.753) 3.062 1.388 ( -3.589 0.915 3.792) 5.301 1.419 ( 0.366 -1.805 -2.379) 3.008 1.434 ( -0.611 -0.835 1.764) 2.046 1.449 ( -1.410 -2.386 -2.961) 4.056 1.491 ( 2.725 3.324 -2.632) 5.040 1.517 ( 0.440 -0.029 1.380) 1.449 1.573 ( 2.337 0.032 0.959) 2.527 1.581 ( -1.300 -3.244 -3.276) 4.790 1.613 ( 0.947 3.176 -2.347) 4.061 1.638 ( 0.907 -0.488 -0.318) 1.078 1.649 ( 2.726 -0.131 0.568) 2.787 1.679 ( -0.348 0.812 -1.343) 1.608 1.702 ( 0.759 0.136 -1.263) 1.480 1.719 ( 0.181 -0.950 -1.201) 1.542 1.744 ( 0.881 1.844 1.238) 2.389 1.773 ( 0.515 1.889 5.052) 5.418 1.808 ( 4.317 0.985 2.455) 5.063 1.822 ( -0.832 -1.400 2.542) 3.018 1.862 ( -3.293 -0.192 -1.183) 3.504 1.870 ( -0.942 -2.058 -1.777) 2.877 1.887 ( -3.103 -1.765 -1.719) 3.962 1.895 ( -1.836 -1.069 -1.148) 2.415 1.964 ( 0.352 0.854 0.859) 1.261 1.974 ( 1.261 -0.555 1.317) 1.906 2.008 ( -2.487 -1.104 -0.414) 2.752 2.031 ( -2.011 -0.508 1.607) 2.624 2.032 ( 1.073 -1.709 1.583) 2.564 2.053 ( -1.607 1.434 2.003) 2.941 2.065 ( -0.193 -0.881 -1.509) 1.758 2.095 ( 0.520 -0.693 -2.815) 2.946 2.116 ( 0.778 -1.981 -0.790) 2.270 2.181 ( 0.536 1.426 -1.198) 1.938 2.193 ( 1.556 0.357 -2.200) 2.718 2.210 ( 1.281 -0.653 -0.647) 1.577 2.222 ( 1.805 -1.950 0.464) 2.698 2.247 ( 0.380 -0.521 0.527) 0.833 2.250 ( -3.528 0.372 -0.359) 3.565 2.264 ( -0.567 -0.828 -0.030) 1.004 2.291 ( 0.424 -0.778 -1.037) 1.364 2.313 ( 0.570 -1.445 0.428) 1.611 2.328 ( 0.315 -1.209 -0.930) 1.557 2.341 ( 2.095 -2.585 2.906) 4.417 2.359 ( 1.314 0.248 -0.090) 1.341 2.378 ( 1.527 -1.991 0.718) 2.610 2.408 ( 2.217 -2.756 1.966) 4.046 2.408 ( 0.577 0.990 -1.190) 1.652 2.419 ( 0.684 -2.853 0.149) 2.938 2.445 ( 2.267 -0.092 0.452) 2.313 2.450 ( 0.579 -0.886 -1.366) 1.728 2.468 ( -1.029 -1.252 1.121) 1.970 2.489 ( -2.671 -2.595 -0.953) 3.844 2.504 ( -1.468 0.887 1.455) 2.249 2.520 ( -0.574 -1.999 -1.671) 2.668 2.529 ( -0.624 -0.493 1.511) 1.708 2.551 ( 0.138 0.332 0.738) 0.821 2.578 ( -1.140 -0.196 -0.732) 1.369 2.591 ( -0.719 -0.966 -0.125) 1.211 2.602 ( 0.077 0.872 -0.666) 1.100 2.604 ( -0.616 -2.105 1.159) 2.481 2.620 ( 1.805 -1.447 -0.009) 2.313 2.632 ( 0.604 -2.174 0.015) 2.256 2.643 ( -2.532 -0.138 0.106) 2.537 2.664 ( 1.744 0.072 -0.440) 1.800 2.675 ( 0.522 0.979 -0.412) 1.183 2.686 ( 0.340 -1.004 0.843) 1.355 2.693 ( 0.520 1.469 0.329) 1.593 2.710 ( 2.692 -0.678 0.429) 2.809 2.742 ( -0.196 0.980 -0.350) 1.059 2.750 ( -1.070 -0.200 -1.221) 1.636 2.759 ( -0.354 0.541 -0.095) 0.653 2.767 ( 0.219 -0.615 0.427) 0.780 2.782 ( 1.742 -0.527 -1.105) 2.130 2.805 ( -0.738 -0.965 1.409) 1.860 2.819 ( -1.320 -0.467 -0.600) 1.523 2.846 ( -1.723 0.505 0.509) 1.866 2.861 ( 0.207 0.283 -0.864) 0.933 2.885 ( -3.529 -0.203 0.893) 3.646 2.887 ( -1.979 -0.553 0.226) 2.068 2.917 ( -0.476 1.517 -0.871) 1.813 2.938 ( 0.654 -0.022 -1.305) 1.460 2.946 ( -0.146 -1.111 0.561) 1.253 2.964 ( -0.879 -0.211 -1.116) 1.436 2.994 ( -1.444 1.068 1.198) 2.159 2.994 ( -0.441 -2.468 -1.137) 2.753 3.020 ( 1.477 -1.158 0.267) 1.896 3.025 ( -0.123 0.838 0.976) 1.292 3.037 ( 0.993 2.182 1.241) 2.700 3.072 ( -0.911 -0.975 -0.365) 1.383 3.092 ( 3.224 -0.395 -1.040) 3.410 3.100 ( -0.085 -0.362 -0.251) 0.449 3.134 ( 0.140 -0.232 1.581) 1.604 3.145 ( -1.685 -1.052 0.208) 1.997 3.183 ( -1.149 0.741 -0.747) 1.557 3.230 ( 1.698 0.098 -0.624) 1.812 3.264 ( 0.005 2.523 -1.410) 2.890 3.270 ( -0.856 2.357 -0.152) 2.512 3.305 ( -0.270 -0.243 1.701) 1.740 3.325 ( 0.109 0.647 0.239) 0.699 3.352 ( 0.065 0.354 0.481) 0.600 3.371 ( 0.004 -0.807 1.335) 1.560 3.392 ( -0.829 -0.339 -1.479) 1.729 3.424 ( -1.254 0.460 0.925) 1.625 3.432 ( 0.328 0.375 -0.029) 0.499 3.445 ( -0.060 -0.394 -0.765) 0.863 3.461 ( -0.443 -0.792 -0.109) 0.914 3.476 ( 0.520 2.497 0.101) 2.553 3.487 ( -1.176 0.311 -0.416) 1.286 3.503 ( -0.364 0.780 -0.374) 0.938 3.536 ( 0.606 -0.167 1.886) 1.988 3.565 ( 0.252 0.820 -0.577) 1.034 3.593 ( 0.217 1.864 0.860) 2.065 3.599 ( 1.616 1.157 -0.627) 2.084 3.613 ( 1.974 2.427 -0.555) 3.177 3.621 ( 1.478 0.652 -0.632) 1.735 3.651 ( 2.303 2.404 -0.513) 3.369 3.701 ( 1.419 2.643 0.821) 3.110 3.723 ( 0.973 -1.606 -0.115) 1.882 3.740 ( -1.092 -0.122 -0.445) 1.186 3.753 ( 0.322 1.399 -0.801) 1.644 3.765 ( 1.161 1.261 0.432) 1.768 3.778 ( 1.132 -0.401 -0.127) 1.208 3.804 ( 2.064 -0.022 1.727) 2.691 3.813 ( -0.404 0.662 -0.527) 0.937 3.844 ( 1.942 1.859 1.377) 3.020 3.849 ( -0.035 0.481 -0.006) 0.483 3.876 ( -1.382 1.705 -0.059) 2.196 3.881 ( 0.148 1.644 -0.118) 1.655 3.912 ( 0.580 0.249 -1.545) 1.669 3.934 ( 1.124 1.088 -0.448) 1.627 3.944 ( -1.593 1.894 0.078) 2.476 3.961 ( -1.614 0.851 0.353) 1.859 3.980 ( -0.566 -0.240 -1.758) 1.862 4.030 ( -0.701 1.727 -2.080) 2.793 4.045 ( 1.010 1.100 -1.090) 1.849 4.051 ( -1.822 0.437 3.556) 4.019 4.062 ( 0.725 0.495 0.742) 1.149 4.085 ( -1.484 -0.918 0.229) 1.760 4.100 ( -2.227 -0.493 0.301) 2.301 4.130 ( 0.650 -2.783 -0.645) 2.930 4.162 ( -1.623 -0.893 -0.124) 1.857 4.180 ( -0.664 -0.631 0.899) 1.284 4.220 ( -0.159 0.101 0.185) 0.264 4.241 ( -0.520 -0.371 0.469) 0.792 4.257 ( 0.580 -0.998 0.811) 1.411 4.268 ( 0.943 -0.825 -0.556) 1.371 4.299 ( -1.464 -0.196 0.318) 1.511 4.318 ( -0.328 0.289 -1.284) 1.356 4.336 ( 0.305 -1.295 -1.114) 1.735 4.369 ( -0.503 -0.427 1.173) 1.346 4.373 ( 0.879 -2.095 -0.955) 2.465 4.382 ( -0.132 -0.427 0.634) 0.776 4.432 ( -0.836 -0.573 -0.115) 1.020 4.455 ( -1.605 -1.545 -0.115) 2.230 4.471 ( 0.062 -0.357 0.232) 0.430 4.494 ( -0.904 -1.056 0.254) 1.413 4.587 ( 3.141 0.275 0.842) 3.264 4.600 ( 2.297 2.065 -0.931) 3.226 4.630 ( 2.860 0.403 0.393) 2.915 4.640 ( 1.496 -0.061 0.377) 1.544 4.664 ( -0.405 -1.844 -0.635) 1.992 4.682 ( 0.055 0.343 -0.862) 0.930 4.718 ( -0.622 -2.776 0.999) 3.015 4.738 ( 0.055 -0.943 -0.156) 0.957 5.557 ( -0.050 0.619 -0.037) 0.622 5.575 ( -0.176 0.399 0.304) 0.532 5.581 ( -0.523 0.217 -0.436) 0.715 5.606 ( -0.405 -1.240 0.125) 1.311 5.919 ( -0.339 3.541 0.036) 3.557 5.922 ( -0.212 3.393 -0.684) 3.468 5.937 ( -0.217 2.408 0.909) 2.583 5.996 ( -1.467 0.331 -0.524) 1.593 6.135 ( -0.285 -0.986 0.584) 1.181 6.147 ( -0.453 -1.446 -0.240) 1.534 6.234 ( -0.213 1.093 -0.409) 1.187 6.266 ( -0.087 -0.189 0.314) 0.377 6.297 ( -0.411 0.662 -0.069) 0.782 6.308 ( -0.474 0.473 0.306) 0.736 6.342 ( 0.844 -1.772 -0.402) 2.004 6.354 ( 1.460 -2.589 0.200) 2.979 6.699 ( -0.198 0.409 -0.020) 0.455 6.716 ( -0.181 1.148 0.145) 1.171 6.747 ( -0.461 -1.283 0.000) 1.363 6.770 ( -0.741 -1.155 -0.109) 1.377 ======================= Grid point 12 (9/24) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 1.615 2.123 -3.632) 4.506 0.650 ( -2.376 0.219 -0.285) 2.403 0.694 ( -0.969 -1.984 0.168) 2.215 0.739 ( 1.539 -0.784 2.655) 3.167 0.753 ( 2.756 -2.818 0.363) 3.958 0.799 ( -0.385 -3.230 0.859) 3.365 0.850 ( -1.339 -3.576 -2.510) 4.570 0.856 ( -2.373 -1.807 0.453) 3.017 0.946 ( 3.497 2.540 0.767) 4.389 0.958 ( 0.714 6.438 -1.042) 6.561 1.006 ( 0.396 2.166 0.683) 2.305 1.039 ( -0.981 5.429 3.632) 6.605 1.054 ( -1.528 -0.809 -1.318) 2.174 1.079 ( -2.974 5.731 1.258) 6.578 1.093 ( -1.837 4.691 -1.632) 5.296 1.169 ( -0.615 0.397 -1.738) 1.886 1.236 ( 2.674 -1.205 0.004) 2.933 1.265 ( -2.337 3.341 -0.697) 4.136 1.269 ( 2.033 -1.619 0.999) 2.785 1.278 ( 0.081 2.343 3.207) 3.973 1.318 ( -2.031 4.308 -1.281) 4.932 1.334 ( -2.128 0.600 0.608) 2.293 1.395 ( -1.856 -2.424 -1.013) 3.217 1.429 ( -0.365 -1.885 1.948) 2.735 1.471 ( 2.799 -2.637 0.316) 3.858 1.494 ( 1.171 1.233 -0.713) 1.844 1.538 ( 1.208 -2.742 -0.524) 3.042 1.590 ( -0.464 -4.709 -0.172) 4.735 1.605 ( -0.455 -2.404 -0.324) 2.468 1.629 ( 2.826 1.464 -4.909) 5.850 1.652 ( -0.821 1.381 3.554) 3.900 1.660 ( 1.706 0.504 1.419) 2.275 1.678 ( -1.721 -0.635 -1.341) 2.272 1.707 ( -1.115 -1.453 0.297) 1.855 1.740 ( 2.737 0.543 -2.609) 3.820 1.762 ( -1.333 -1.074 0.716) 1.855 1.777 ( 0.100 -0.624 -1.027) 1.206 1.800 ( 1.621 -0.961 -0.159) 1.891 1.818 ( -0.306 -1.382 0.625) 1.547 1.863 ( 2.422 -0.855 -1.030) 2.767 1.879 ( 0.648 -0.604 -0.085) 0.889 1.881 ( 0.536 0.477 1.928) 2.058 1.924 ( -1.766 -0.010 -0.034) 1.767 1.943 ( 2.660 -1.155 2.840) 4.059 1.960 ( -1.489 -1.646 -0.754) 2.344 1.980 ( -2.456 2.925 0.001) 3.819 1.997 ( -1.971 0.735 -1.224) 2.433 2.010 ( 0.323 0.037 -0.937) 0.992 2.066 ( 1.823 0.821 0.466) 2.053 2.099 ( 2.820 0.627 0.199) 2.896 2.113 ( 1.871 0.766 0.905) 2.215 2.138 ( -4.962 1.160 0.520) 5.122 2.165 ( 2.139 -2.530 -1.859) 3.799 2.189 ( -0.166 -0.527 -1.495) 1.594 2.191 ( -1.802 2.651 2.450) 4.034 2.202 ( -1.100 0.001 0.285) 1.136 2.235 ( -0.023 -0.096 0.366) 0.379 2.251 ( 1.329 0.131 -0.601) 1.465 2.276 ( -1.827 0.910 0.326) 2.067 2.295 ( 2.131 -1.276 0.372) 2.511 2.308 ( -2.548 2.804 -3.174) 4.943 2.318 ( -0.815 0.568 -0.537) 1.129 2.353 ( -0.974 0.817 0.454) 1.350 2.387 ( 1.416 -1.034 -1.097) 2.069 2.399 ( 0.031 0.169 1.208) 1.220 2.407 ( -1.954 0.148 -0.822) 2.125 2.422 ( 0.647 -1.567 1.706) 2.405 2.445 ( 2.348 -2.569 1.027) 3.629 2.448 ( -1.532 -3.043 0.370) 3.427 2.454 ( 1.909 -0.313 0.391) 1.973 2.462 ( 0.805 -1.722 -0.542) 1.977 2.479 ( 0.842 -2.000 1.037) 2.405 2.504 ( 1.479 0.332 0.030) 1.516 2.522 ( -3.155 -2.070 0.477) 3.804 2.532 ( -0.453 -1.431 -0.989) 1.797 2.557 ( 1.789 -0.332 -0.505) 1.888 2.571 ( 0.126 0.695 0.971) 1.201 2.582 ( 1.269 -0.631 -0.106) 1.422 2.601 ( 0.133 -0.725 1.366) 1.552 2.612 ( 0.805 -2.448 -0.611) 2.648 2.632 ( -0.329 -0.366 1.538) 1.615 2.637 ( 0.222 -0.692 -1.313) 1.501 2.647 ( 0.120 0.424 -1.611) 1.670 2.652 ( 0.484 -2.505 -1.086) 2.772 2.663 ( -1.444 -0.832 1.944) 2.560 2.696 ( -0.146 -0.258 -0.328) 0.442 2.703 ( -0.725 -0.146 -1.225) 1.430 2.724 ( 0.828 0.414 -0.158) 0.939 2.728 ( -1.396 -1.418 -0.099) 1.992 2.735 ( -0.195 -1.018 -0.129) 1.045 2.764 ( -2.226 0.449 1.673) 2.821 2.770 ( 1.298 0.479 0.806) 1.601 2.787 ( -0.025 0.192 -0.509) 0.545 2.803 ( -0.532 -0.326 -0.071) 0.628 2.827 ( -0.829 -0.995 -0.079) 1.298 2.834 ( 1.294 0.959 0.267) 1.633 2.836 ( 1.078 -0.309 -0.929) 1.456 2.844 ( 0.458 -1.991 -0.010) 2.043 2.887 ( 0.066 -0.833 0.267) 0.877 2.904 ( -0.630 0.344 -0.560) 0.910 2.930 ( -1.892 0.916 -0.147) 2.107 2.940 ( -2.125 0.566 -0.677) 2.301 2.962 ( 1.130 -1.809 0.180) 2.140 2.971 ( 1.384 -1.569 -0.286) 2.112 2.993 ( -1.352 -1.838 0.603) 2.360 3.006 ( 0.173 0.270 0.634) 0.710 3.025 ( -0.849 0.634 -0.509) 1.175 3.046 ( -1.818 -0.785 -0.060) 1.981 3.066 ( 0.075 0.333 1.088) 1.140 3.101 ( 0.074 -0.897 -0.104) 0.906 3.121 ( 0.195 -0.317 0.027) 0.373 3.131 ( 0.904 1.598 -0.201) 1.847 3.149 ( 0.911 0.654 -1.206) 1.647 3.197 ( 2.262 0.244 0.056) 2.276 3.243 ( 0.861 2.792 1.170) 3.148 3.273 ( 1.587 1.424 0.202) 2.142 3.283 ( 1.927 0.065 -0.014) 1.928 3.308 ( -2.160 1.887 0.414) 2.898 3.324 ( -0.304 0.779 -1.396) 1.628 3.336 ( 0.088 0.162 -0.291) 0.345 3.348 ( -3.734 0.227 0.018) 3.741 3.370 ( -0.922 -1.476 -0.024) 1.741 3.385 ( -1.945 -0.882 0.393) 2.171 3.409 ( 0.141 -0.035 0.843) 0.855 3.450 ( 0.019 1.380 -0.738) 1.565 3.461 ( -0.023 -0.724 -0.437) 0.846 3.485 ( 0.067 -0.436 0.934) 1.033 3.503 ( 1.019 -0.086 0.339) 1.077 3.514 ( 1.277 0.964 -0.169) 1.609 3.535 ( -1.215 0.224 0.636) 1.389 3.568 ( 0.110 0.450 -0.427) 0.631 3.595 ( -0.282 2.091 0.805) 2.258 3.613 ( 0.563 0.444 -0.635) 0.958 3.615 ( 0.062 1.462 -0.830) 1.682 3.666 ( 1.985 1.251 -0.217) 2.357 3.687 ( 1.452 1.798 -0.173) 2.318 3.721 ( 0.074 2.057 -0.440) 2.105 3.733 ( 1.143 1.590 0.956) 2.179 3.753 ( 0.109 1.122 -0.004) 1.128 3.767 ( 2.246 1.044 0.445) 2.516 3.777 ( 0.810 1.073 -1.504) 2.017 3.802 ( -0.002 0.823 -0.410) 0.919 3.813 ( 0.941 1.258 0.867) 1.794 3.825 ( -0.629 1.764 -0.180) 1.881 3.845 ( 0.578 1.555 0.026) 1.660 3.858 ( -0.522 -0.181 -0.172) 0.579 3.881 ( -0.192 2.113 0.967) 2.331 3.886 ( -0.774 0.097 1.191) 1.424 3.912 ( 1.276 2.178 0.145) 2.528 3.926 ( 0.723 0.918 -0.595) 1.311 3.941 ( -0.381 0.362 -0.550) 0.761 3.950 ( -0.195 1.925 -0.635) 2.036 3.965 ( 0.099 1.701 -1.043) 1.998 3.999 ( -1.456 0.201 -0.796) 1.672 4.010 ( -3.075 1.980 0.988) 3.788 4.028 ( -1.476 0.534 0.901) 1.809 4.075 ( 1.411 0.142 0.606) 1.542 4.085 ( 0.607 -0.585 -0.317) 0.901 4.103 ( 0.301 -1.441 0.577) 1.582 4.124 ( -0.769 -0.962 -1.266) 1.767 4.142 ( -0.501 -2.898 -0.110) 2.943 4.169 ( -0.478 -1.266 -0.066) 1.355 4.212 ( -0.649 -1.285 1.766) 2.279 4.242 ( 0.296 -0.613 -0.771) 1.028 4.253 ( -0.001 -0.551 0.413) 0.688 4.279 ( -0.592 0.318 0.574) 0.884 4.291 ( 0.605 -0.407 -0.901) 1.159 4.295 ( -0.371 1.066 -0.496) 1.232 4.317 ( -1.935 -0.994 -0.653) 2.271 4.371 ( 0.426 -1.038 1.862) 2.174 4.392 ( -0.380 -1.164 -1.608) 2.021 4.401 ( 1.651 -1.803 0.079) 2.446 4.423 ( 1.230 -1.594 -0.386) 2.050 4.444 ( -0.519 -2.306 0.691) 2.463 4.472 ( -0.424 -3.367 0.237) 3.402 4.487 ( -0.097 -2.510 0.111) 2.515 4.622 ( 0.663 0.941 0.081) 1.154 4.632 ( 1.314 -0.934 -0.133) 1.618 4.649 ( -0.371 -0.896 0.284) 1.010 4.666 ( 1.260 0.813 -0.740) 1.672 4.678 ( 0.951 1.085 -0.352) 1.485 4.688 ( 1.390 -0.149 0.179) 1.409 4.704 ( -1.182 -0.611 0.863) 1.586 4.731 ( -0.766 -0.396 -0.350) 0.931 5.557 ( 0.002 0.224 -0.009) 0.224 5.569 ( -0.455 0.243 0.227) 0.564 5.575 ( 0.046 0.059 -0.314) 0.323 5.600 ( -0.250 -1.230 0.080) 1.258 5.913 ( -0.089 3.163 -0.194) 3.170 5.919 ( -0.106 3.380 -0.006) 3.382 5.935 ( -0.209 2.372 0.388) 2.413 5.972 ( -0.781 1.521 -0.271) 1.731 6.131 ( -0.190 -0.839 0.268) 0.901 6.139 ( -0.263 -1.203 -0.143) 1.240 6.228 ( -0.181 1.445 -0.205) 1.471 6.265 ( -0.092 0.376 0.172) 0.424 6.296 ( 0.097 0.555 0.026) 0.564 6.306 ( -0.009 0.570 0.119) 0.583 6.352 ( 0.349 -2.325 -0.195) 2.359 6.371 ( 0.397 -3.261 0.051) 3.285 6.696 ( -0.119 0.441 -0.009) 0.457 6.714 ( -0.092 1.065 0.141) 1.078 6.737 ( -0.397 -1.134 -0.168) 1.213 6.760 ( -0.290 -0.645 0.045) 0.708 ======================= Grid point 15 (10/24) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 -4.271 0.000) 4.271 0.655 ( 0.000 4.271 0.000) 4.271 0.679 ( 0.000 -3.379 0.000) 3.379 0.679 ( 0.000 3.379 0.000) 3.379 0.768 ( 0.000 -10.107 0.000) 10.107 0.768 ( 0.000 10.107 0.000) 10.107 0.800 ( 0.000 -6.013 0.000) 6.013 0.800 ( 0.000 6.013 0.000) 6.013 1.003 ( 0.000 -3.707 0.000) 3.707 1.003 ( 0.000 3.707 0.000) 3.707 1.078 ( 0.000 -3.174 0.000) 3.174 1.078 ( 0.000 3.174 0.000) 3.174 1.167 ( 0.000 -0.197 0.000) 0.197 1.167 ( 0.000 0.197 0.000) 0.197 1.176 ( 0.000 -0.966 0.000) 0.966 1.176 ( 0.000 0.966 0.000) 0.966 1.232 ( 0.000 -0.592 0.000) 0.592 1.232 ( 0.000 0.592 0.000) 0.592 1.334 ( 0.000 -4.060 0.000) 4.060 1.334 ( 0.000 4.060 0.000) 4.060 1.357 ( 0.000 -4.781 0.000) 4.781 1.357 ( 0.000 4.781 0.000) 4.781 1.369 ( 0.000 -0.376 0.000) 0.376 1.369 ( 0.000 0.376 0.000) 0.376 1.485 ( 0.000 -1.895 0.000) 1.895 1.485 ( 0.000 1.895 0.000) 1.895 1.536 ( 0.000 -2.233 0.000) 2.233 1.536 ( 0.000 2.233 0.000) 2.233 1.609 ( 0.000 -3.675 0.000) 3.675 1.609 ( 0.000 3.675 0.000) 3.675 1.659 ( 0.000 -7.775 0.000) 7.775 1.659 ( 0.000 7.775 0.000) 7.775 1.715 ( 0.000 -0.166 0.000) 0.166 1.715 ( 0.000 0.166 0.000) 0.166 1.723 ( 0.000 -0.475 0.000) 0.475 1.723 ( 0.000 0.475 0.000) 0.475 1.806 ( 0.000 -0.076 0.000) 0.076 1.806 ( 0.000 0.076 0.000) 0.076 1.855 ( 0.000 -5.986 0.000) 5.986 1.855 ( 0.000 5.986 0.000) 5.986 1.904 ( 0.000 -0.761 0.000) 0.761 1.904 ( 0.000 0.761 0.000) 0.761 1.924 ( 0.000 -1.370 0.000) 1.370 1.924 ( 0.000 1.370 0.000) 1.370 1.968 ( 0.000 -4.961 0.000) 4.961 1.968 ( 0.000 4.961 0.000) 4.961 2.025 ( 0.000 -1.395 0.000) 1.395 2.025 ( 0.000 1.395 0.000) 1.395 2.065 ( 0.000 -2.107 0.000) 2.107 2.065 ( 0.000 2.107 0.000) 2.107 2.095 ( 0.000 -2.108 0.000) 2.108 2.095 ( 0.000 2.108 0.000) 2.108 2.152 ( 0.000 -0.862 0.000) 0.862 2.152 ( 0.000 0.862 0.000) 0.862 2.192 ( 0.000 -1.382 0.000) 1.382 2.192 ( 0.000 1.382 0.000) 1.382 2.229 ( 0.000 -1.506 0.000) 1.506 2.229 ( 0.000 1.506 0.000) 1.506 2.259 ( 0.000 -2.900 0.000) 2.900 2.259 ( 0.000 2.900 0.000) 2.900 2.285 ( 0.000 -2.197 0.000) 2.197 2.285 ( 0.000 2.197 0.000) 2.197 2.342 ( 0.000 -1.253 0.000) 1.253 2.342 ( 0.000 1.253 0.000) 1.253 2.351 ( 0.000 -0.840 0.000) 0.840 2.351 ( 0.000 0.840 0.000) 0.840 2.395 ( 0.000 -0.662 0.000) 0.662 2.395 ( 0.000 0.662 0.000) 0.662 2.438 ( 0.000 -3.090 0.000) 3.090 2.438 ( 0.000 3.090 0.000) 3.090 2.456 ( 0.000 -2.019 0.000) 2.019 2.456 ( 0.000 2.019 0.000) 2.019 2.496 ( 0.000 -1.269 0.000) 1.269 2.496 ( 0.000 1.269 0.000) 1.269 2.558 ( 0.000 -0.008 0.000) 0.008 2.558 ( 0.000 0.008 0.000) 0.008 2.579 ( 0.000 -1.378 0.000) 1.378 2.579 ( 0.000 1.378 0.000) 1.378 2.592 ( 0.000 -0.201 0.000) 0.201 2.592 ( 0.000 0.201 0.000) 0.201 2.629 ( 0.000 -2.302 0.000) 2.302 2.629 ( 0.000 2.302 0.000) 2.302 2.642 ( 0.000 -3.058 0.000) 3.058 2.642 ( 0.000 3.058 0.000) 3.058 2.673 ( 0.000 -0.994 0.000) 0.994 2.673 ( 0.000 0.994 0.000) 0.994 2.731 ( 0.000 -1.931 0.000) 1.931 2.731 ( 0.000 1.931 0.000) 1.931 2.737 ( 0.000 -2.620 0.000) 2.620 2.737 ( 0.000 2.620 0.000) 2.620 2.764 ( 0.000 -2.989 0.000) 2.989 2.764 ( 0.000 2.989 0.000) 2.989 2.788 ( 0.000 -0.556 0.000) 0.556 2.788 ( 0.000 0.556 0.000) 0.556 2.802 ( 0.000 -1.104 0.000) 1.104 2.802 ( 0.000 1.104 0.000) 1.104 2.892 ( 0.000 -0.371 0.000) 0.371 2.892 ( 0.000 0.371 0.000) 0.371 2.939 ( 0.000 -0.562 0.000) 0.562 2.939 ( 0.000 0.562 0.000) 0.562 2.953 ( 0.000 -0.130 0.000) 0.130 2.953 ( 0.000 0.130 0.000) 0.130 2.974 ( 0.000 -1.017 0.000) 1.017 2.974 ( 0.000 1.017 0.000) 1.017 3.009 ( 0.000 -1.230 0.000) 1.230 3.009 ( 0.000 1.230 0.000) 1.230 3.061 ( 0.000 -1.923 0.000) 1.923 3.061 ( 0.000 1.923 0.000) 1.923 3.065 ( 0.000 -0.956 0.000) 0.956 3.065 ( 0.000 0.956 0.000) 0.956 3.074 ( 0.000 -1.271 0.000) 1.271 3.074 ( 0.000 1.271 0.000) 1.271 3.177 ( 0.000 -1.435 0.000) 1.435 3.177 ( 0.000 1.435 0.000) 1.435 3.260 ( 0.000 -2.421 0.000) 2.421 3.260 ( 0.000 2.421 0.000) 2.421 3.317 ( 0.000 -0.527 0.000) 0.527 3.317 ( 0.000 0.527 0.000) 0.527 3.330 ( 0.000 -0.656 0.000) 0.656 3.330 ( 0.000 0.656 0.000) 0.656 3.369 ( 0.000 -0.887 0.000) 0.887 3.369 ( 0.000 0.887 0.000) 0.887 3.423 ( 0.000 -0.529 0.000) 0.529 3.423 ( 0.000 0.529 0.000) 0.529 3.482 ( 0.000 -1.725 0.000) 1.725 3.482 ( 0.000 1.725 0.000) 1.725 3.494 ( 0.000 -0.198 0.000) 0.198 3.494 ( 0.000 0.198 0.000) 0.198 3.507 ( 0.000 -0.444 0.000) 0.444 3.507 ( 0.000 0.444 0.000) 0.444 3.589 ( 0.000 -1.028 0.000) 1.028 3.589 ( 0.000 1.028 0.000) 1.028 3.612 ( 0.000 -0.938 0.000) 0.938 3.612 ( 0.000 0.938 0.000) 0.938 3.661 ( 0.000 -3.578 0.000) 3.578 3.661 ( 0.000 3.578 0.000) 3.578 3.715 ( 0.000 -1.038 0.000) 1.038 3.715 ( 0.000 1.038 0.000) 1.038 3.724 ( 0.000 -0.913 0.000) 0.913 3.724 ( 0.000 0.913 0.000) 0.913 3.752 ( 0.000 -0.427 0.000) 0.427 3.752 ( 0.000 0.427 0.000) 0.427 3.779 ( 0.000 -0.390 0.000) 0.390 3.779 ( 0.000 0.390 0.000) 0.390 3.879 ( 0.000 -1.740 0.000) 1.740 3.879 ( 0.000 1.740 0.000) 1.740 3.906 ( 0.000 -0.911 0.000) 0.911 3.906 ( 0.000 0.911 0.000) 0.911 3.935 ( 0.000 -1.542 0.000) 1.542 3.935 ( 0.000 1.542 0.000) 1.542 3.978 ( 0.000 -0.450 0.000) 0.450 3.978 ( 0.000 0.450 0.000) 0.450 4.012 ( 0.000 -2.592 0.000) 2.592 4.012 ( 0.000 2.592 0.000) 2.592 4.050 ( 0.000 -1.622 0.000) 1.622 4.050 ( 0.000 1.622 0.000) 1.622 4.072 ( 0.000 -1.345 0.000) 1.345 4.072 ( 0.000 1.345 0.000) 1.345 4.131 ( 0.000 -3.461 0.000) 3.461 4.131 ( 0.000 3.461 0.000) 3.461 4.182 ( 0.000 -1.658 0.000) 1.658 4.182 ( 0.000 1.658 0.000) 1.658 4.211 ( 0.000 -0.876 0.000) 0.876 4.211 ( 0.000 0.876 0.000) 0.876 4.250 ( 0.000 -1.720 0.000) 1.720 4.250 ( 0.000 1.720 0.000) 1.720 4.295 ( 0.000 -0.914 0.000) 0.914 4.295 ( 0.000 0.914 0.000) 0.914 4.344 ( 0.000 -1.304 0.000) 1.304 4.344 ( 0.000 1.304 0.000) 1.304 4.372 ( 0.000 -0.536 0.000) 0.536 4.372 ( 0.000 0.536 0.000) 0.536 4.475 ( 0.000 -1.533 0.000) 1.533 4.475 ( 0.000 1.533 0.000) 1.533 4.491 ( 0.000 -2.157 0.000) 2.157 4.491 ( 0.000 2.157 0.000) 2.157 4.579 ( 0.000 -1.704 0.000) 1.704 4.579 ( 0.000 1.704 0.000) 1.704 4.608 ( 0.000 -2.947 0.000) 2.947 4.608 ( 0.000 2.947 0.000) 2.947 4.646 ( 0.000 -2.744 0.000) 2.744 4.646 ( 0.000 2.744 0.000) 2.744 4.715 ( 0.000 -1.563 0.000) 1.563 4.715 ( 0.000 1.563 0.000) 1.563 5.582 ( 0.000 -1.406 0.000) 1.406 5.582 ( 0.000 1.406 0.000) 1.406 5.585 ( 0.000 -0.286 0.000) 0.286 5.585 ( 0.000 0.286 0.000) 0.286 5.962 ( 0.000 -0.141 0.000) 0.141 5.962 ( 0.000 0.141 0.000) 0.141 5.985 ( 0.000 -2.158 0.000) 2.158 5.985 ( 0.000 2.158 0.000) 2.158 6.130 ( 0.000 -0.443 0.000) 0.443 6.130 ( 0.000 0.443 0.000) 0.443 6.255 ( 0.000 -0.717 0.000) 0.717 6.255 ( 0.000 0.717 0.000) 0.717 6.309 ( 0.000 -0.010 0.000) 0.010 6.309 ( 0.000 0.010 0.000) 0.010 6.321 ( 0.000 -0.184 0.000) 0.184 6.321 ( 0.000 0.184 0.000) 0.184 6.720 ( 0.000 -1.399 0.000) 1.399 6.720 ( 0.000 1.399 0.000) 1.399 6.747 ( 0.000 -1.496 0.000) 1.496 6.747 ( 0.000 1.496 0.000) 1.496 ======================= Grid point 17 (11/24) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -0.472 -1.974 1.103) 2.310 0.648 ( -0.472 1.974 1.103) 2.310 0.684 ( 0.644 -2.235 0.062) 2.327 0.684 ( 0.644 2.235 0.062) 2.327 0.741 ( -2.406 -6.345 -3.222) 7.512 0.741 ( -2.406 6.345 -3.222) 7.512 0.841 ( 1.853 -3.942 4.051) 5.948 0.841 ( 1.853 3.942 4.051) 5.948 0.998 ( -0.040 -2.429 -3.044) 3.895 0.998 ( -0.040 2.429 -3.044) 3.895 1.078 ( -3.291 -0.722 -1.844) 3.840 1.078 ( -3.291 0.722 -1.844) 3.840 1.089 ( 2.095 -1.417 -0.039) 2.529 1.089 ( 2.095 1.417 -0.039) 2.529 1.199 ( -0.527 -2.051 3.827) 4.374 1.199 ( -0.527 2.051 3.827) 4.374 1.242 ( -0.956 -2.836 0.809) 3.101 1.242 ( -0.956 2.836 0.809) 3.101 1.334 ( -1.232 -4.084 -0.232) 4.272 1.334 ( -1.232 4.084 -0.232) 4.272 1.346 ( -0.500 -3.822 -0.720) 3.921 1.346 ( -0.500 3.822 -0.720) 3.921 1.393 ( 1.054 -1.464 2.438) 3.033 1.393 ( 1.054 1.464 2.438) 3.033 1.477 ( -1.522 -4.219 -2.414) 5.094 1.477 ( -1.522 4.219 -2.414) 5.094 1.536 ( 1.484 -1.083 -2.554) 3.147 1.536 ( 1.484 1.083 -2.554) 3.147 1.578 ( 0.553 -0.862 1.085) 1.492 1.578 ( 0.553 0.862 1.085) 1.492 1.679 ( -1.655 -1.712 1.461) 2.794 1.679 ( -1.655 1.712 1.461) 2.794 1.715 ( -2.653 -1.382 1.935) 3.562 1.715 ( -2.653 1.382 1.935) 3.562 1.748 ( 2.002 -0.931 -0.681) 2.311 1.748 ( 2.002 0.931 -0.681) 2.311 1.786 ( 0.504 -2.354 -1.316) 2.744 1.786 ( 0.504 2.354 -1.316) 2.744 1.837 ( -1.258 -1.000 -0.846) 1.817 1.837 ( -1.258 1.000 -0.846) 1.817 1.873 ( -1.461 -1.008 -1.327) 2.216 1.873 ( -1.461 1.008 -1.327) 2.216 1.939 ( -0.566 -4.296 1.465) 4.574 1.939 ( -0.566 4.296 1.465) 4.574 1.955 ( 0.863 -0.931 0.250) 1.294 1.955 ( 0.863 0.931 0.250) 1.294 2.008 ( -0.403 -0.551 -0.720) 0.992 2.008 ( -0.403 0.551 -0.720) 0.992 2.068 ( -0.595 -0.277 0.979) 1.179 2.068 ( -0.595 0.277 0.979) 1.179 2.096 ( 1.413 -1.311 0.699) 2.050 2.096 ( 1.413 1.311 0.699) 2.050 2.178 ( 1.436 -1.078 -3.486) 3.921 2.178 ( 1.436 1.078 -3.486) 3.921 2.216 ( 2.633 -1.500 -0.082) 3.031 2.216 ( 2.633 1.500 -0.082) 3.031 2.236 ( 0.022 -1.904 1.016) 2.158 2.236 ( 0.022 1.904 1.016) 2.158 2.283 ( 1.390 -0.097 0.123) 1.399 2.283 ( 1.390 0.097 0.123) 1.399 2.297 ( 0.037 -2.672 -1.760) 3.200 2.297 ( 0.037 2.672 -1.760) 3.200 2.335 ( 1.236 -0.476 0.551) 1.435 2.335 ( 1.236 0.476 0.551) 1.435 2.363 ( 0.974 -1.924 1.310) 2.523 2.363 ( 0.974 1.924 1.310) 2.523 2.416 ( 0.762 -0.907 1.211) 1.694 2.416 ( 0.762 0.907 1.211) 1.694 2.433 ( 0.338 -2.641 1.155) 2.902 2.433 ( 0.338 2.641 1.155) 2.902 2.467 ( 0.129 -1.116 -1.618) 1.970 2.467 ( 0.129 1.116 -1.618) 1.970 2.502 ( 1.220 -1.446 1.341) 2.320 2.502 ( 1.220 1.446 1.341) 2.320 2.543 ( -2.275 -2.731 -0.869) 3.659 2.543 ( -2.275 2.731 -0.869) 3.659 2.565 ( -0.810 -0.793 1.213) 1.660 2.565 ( -0.810 0.793 1.213) 1.660 2.580 ( -0.189 -1.364 -1.260) 1.866 2.580 ( -0.189 1.364 -1.260) 1.866 2.625 ( 0.222 -0.773 -0.310) 0.862 2.625 ( 0.222 0.773 -0.310) 0.862 2.661 ( -0.063 -3.413 -0.528) 3.454 2.661 ( -0.063 3.413 -0.528) 3.454 2.683 ( 2.200 -0.402 -0.128) 2.240 2.683 ( 2.200 0.402 -0.128) 2.240 2.719 ( -1.588 -1.838 -1.001) 2.627 2.719 ( -1.588 1.838 -1.001) 2.627 2.735 ( -0.767 -1.659 1.852) 2.603 2.735 ( -0.767 1.659 1.852) 2.603 2.762 ( 0.179 -1.921 2.168) 2.902 2.762 ( 0.179 1.921 2.168) 2.902 2.791 ( 0.631 -0.808 1.055) 1.471 2.791 ( 0.631 0.808 1.055) 1.471 2.824 ( 0.603 -1.134 -1.719) 2.146 2.824 ( 0.603 1.134 -1.719) 2.146 2.866 ( -1.693 -3.866 -1.751) 4.569 2.866 ( -1.693 3.866 -1.751) 4.569 2.916 ( -1.937 -1.191 0.344) 2.300 2.916 ( -1.937 1.191 0.344) 2.300 2.953 ( 0.309 -0.424 -1.392) 1.488 2.953 ( 0.309 0.424 -1.392) 1.488 2.968 ( -1.024 -1.168 0.835) 1.763 2.968 ( -1.024 1.168 0.835) 1.763 3.000 ( -0.765 -2.801 0.042) 2.904 3.000 ( -0.765 2.801 0.042) 2.904 3.035 ( -1.509 -3.282 0.066) 3.612 3.035 ( -1.509 3.282 0.066) 3.612 3.076 ( 0.845 -1.109 1.318) 1.918 3.076 ( 0.845 1.109 1.318) 1.918 3.107 ( 2.031 -2.228 -0.949) 3.161 3.107 ( 2.031 2.228 -0.949) 3.161 3.163 ( -0.863 -2.120 0.239) 2.301 3.163 ( -0.863 2.120 0.239) 2.301 3.266 ( 1.456 -2.334 -1.964) 3.380 3.266 ( 1.456 2.334 -1.964) 3.380 3.301 ( -1.573 -0.073 1.278) 2.028 3.301 ( -1.573 0.073 1.278) 2.028 3.341 ( 0.146 -0.664 1.149) 1.335 3.341 ( 0.146 0.664 1.149) 1.335 3.365 ( -0.181 -1.396 -0.435) 1.473 3.365 ( -0.181 1.396 -0.435) 1.473 3.424 ( -1.112 -0.308 -0.450) 1.239 3.424 ( -1.112 0.308 -0.450) 1.239 3.460 ( -1.281 -1.270 1.323) 2.237 3.460 ( -1.281 1.270 1.323) 2.237 3.494 ( -0.736 -0.853 -1.051) 1.541 3.494 ( -0.736 0.853 -1.051) 1.541 3.519 ( 1.650 -0.781 1.017) 2.090 3.519 ( 1.650 0.781 1.017) 2.090 3.597 ( 0.866 -1.895 -2.272) 3.083 3.597 ( 0.866 1.895 -2.272) 3.083 3.628 ( 0.552 -0.324 1.546) 1.673 3.628 ( 0.552 0.324 1.546) 1.673 3.662 ( 0.560 -3.082 0.342) 3.151 3.662 ( 0.560 3.082 0.342) 3.151 3.717 ( 0.737 -2.341 -0.916) 2.619 3.717 ( 0.737 2.341 -0.916) 2.619 3.741 ( 2.378 -1.173 -0.741) 2.753 3.741 ( 2.378 1.173 -0.741) 2.753 3.768 ( 0.877 -0.829 1.067) 1.611 3.768 ( 0.877 0.829 1.067) 1.611 3.808 ( 1.909 -0.913 0.854) 2.282 3.808 ( 1.909 0.913 0.854) 2.282 3.876 ( 0.111 -1.423 0.498) 1.511 3.876 ( 0.111 1.423 0.498) 1.511 3.899 ( -0.158 -1.642 -0.820) 1.842 3.899 ( -0.158 1.642 -0.820) 1.842 3.940 ( 0.651 -2.063 -1.101) 2.428 3.940 ( 0.651 2.063 -1.101) 2.428 3.978 ( -0.288 -0.239 -1.594) 1.637 3.978 ( -0.288 0.239 -1.594) 1.637 3.995 ( -1.347 -2.815 1.246) 3.360 3.995 ( -1.347 2.815 1.246) 3.360 4.049 ( 0.406 -1.343 -1.541) 2.084 4.049 ( 0.406 1.343 -1.541) 2.084 4.071 ( -0.824 -0.502 1.079) 1.448 4.071 ( -0.824 0.502 1.079) 1.448 4.123 ( -1.529 -2.823 1.201) 3.428 4.123 ( -1.529 2.823 1.201) 3.428 4.158 ( -1.382 -2.042 1.532) 2.903 4.158 ( -1.382 2.042 1.532) 2.903 4.215 ( -0.566 -1.511 0.990) 1.893 4.215 ( -0.566 1.511 0.990) 1.893 4.257 ( 1.249 -0.774 -2.266) 2.701 4.257 ( 1.249 0.774 -2.266) 2.701 4.305 ( 0.138 -1.157 -0.417) 1.238 4.305 ( 0.138 1.157 -0.417) 1.238 4.340 ( -0.208 -1.451 -0.058) 1.467 4.340 ( -0.208 1.451 -0.058) 1.467 4.365 ( 0.061 -0.266 -0.480) 0.552 4.365 ( 0.061 0.266 -0.480) 0.552 4.432 ( -2.398 -0.361 0.544) 2.485 4.432 ( -2.398 0.361 0.544) 2.485 4.479 ( -2.009 -0.549 0.372) 2.116 4.479 ( -2.009 0.549 0.372) 2.116 4.605 ( 2.011 -1.681 -0.822) 2.747 4.605 ( 2.011 1.681 -0.822) 2.747 4.640 ( 1.537 -0.696 0.588) 1.787 4.640 ( 1.537 0.696 0.588) 1.787 4.656 ( 1.610 -2.576 0.988) 3.194 4.656 ( 1.610 2.576 0.988) 3.194 4.714 ( 0.137 -1.568 -0.818) 1.774 4.714 ( 0.137 1.568 -0.818) 1.774 5.576 ( -0.552 -0.878 0.029) 1.037 5.576 ( -0.552 0.878 0.029) 1.037 5.583 ( -0.246 -0.367 -0.029) 0.443 5.583 ( -0.246 0.367 -0.029) 0.443 5.958 ( -0.401 -0.374 -0.011) 0.548 5.958 ( -0.401 0.374 -0.011) 0.548 5.980 ( -0.416 -1.818 -0.006) 1.865 5.980 ( -0.416 1.818 -0.006) 1.865 6.127 ( -0.233 -0.326 0.047) 0.403 6.127 ( -0.233 0.326 0.047) 0.403 6.255 ( 0.004 -0.843 -0.020) 0.844 6.255 ( 0.004 0.843 -0.020) 0.844 6.312 ( 0.334 -0.778 0.064) 0.849 6.312 ( 0.334 0.778 0.064) 0.849 6.322 ( 0.091 -0.513 -0.078) 0.527 6.322 ( 0.091 0.513 -0.078) 0.527 6.717 ( -0.296 -1.291 0.025) 1.324 6.717 ( -0.296 1.291 0.025) 1.324 6.744 ( -0.284 -1.383 -0.025) 1.412 6.744 ( -0.284 1.383 -0.025) 1.412 ======================= Grid point 19 (12/24) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -0.296 -2.565 0.314) 2.601 0.643 ( -0.296 2.565 0.314) 2.601 0.686 ( -1.308 -2.728 -1.234) 3.267 0.686 ( -1.308 2.728 -1.234) 3.267 0.720 ( 2.484 -1.613 -0.828) 3.075 0.720 ( 2.484 1.613 -0.828) 3.075 0.822 ( -3.940 -1.865 1.943) 4.772 0.822 ( -3.940 1.865 1.943) 4.772 1.017 ( 2.520 -2.127 -1.242) 3.524 1.017 ( 2.520 2.127 -1.242) 3.524 1.044 ( -0.457 -1.214 0.017) 1.298 1.044 ( -0.457 1.214 0.017) 1.298 1.155 ( 2.810 -2.534 -0.110) 3.786 1.155 ( 2.810 2.534 -0.110) 3.786 1.190 ( -1.665 -1.748 -0.518) 2.469 1.190 ( -1.665 1.748 -0.518) 2.469 1.219 ( -0.433 -4.676 2.947) 5.544 1.219 ( -0.433 4.676 2.947) 5.544 1.298 ( -2.201 -4.405 -0.370) 4.938 1.298 ( -2.201 4.405 -0.370) 4.938 1.334 ( 1.106 -3.627 -0.020) 3.792 1.334 ( 1.106 3.627 -0.020) 3.792 1.391 ( -2.425 -0.968 -0.849) 2.746 1.391 ( -2.425 0.968 -0.849) 2.746 1.475 ( 1.200 -4.909 1.444) 5.256 1.475 ( 1.200 4.909 1.444) 5.256 1.525 ( -2.231 -2.368 -2.273) 3.969 1.525 ( -2.231 2.368 -2.273) 3.969 1.589 ( 1.021 -2.931 0.671) 3.176 1.589 ( 1.021 2.931 0.671) 3.176 1.664 ( 0.730 -0.178 0.488) 0.896 1.664 ( 0.730 0.178 0.488) 0.896 1.693 ( -0.927 -2.167 1.107) 2.604 1.693 ( -0.927 2.167 1.107) 2.604 1.747 ( -1.943 -0.178 -0.949) 2.169 1.747 ( -1.943 0.178 -0.949) 2.169 1.769 ( -0.439 -2.298 -0.223) 2.350 1.769 ( -0.439 2.298 -0.223) 2.350 1.831 ( 0.492 -2.346 -1.260) 2.708 1.831 ( 0.492 2.346 -1.260) 2.708 1.875 ( 0.217 -1.380 1.449) 2.013 1.875 ( 0.217 1.380 1.449) 2.013 1.935 ( 0.245 -0.877 -1.070) 1.405 1.935 ( 0.245 0.877 -1.070) 1.405 1.977 ( 2.447 -2.534 1.326) 3.764 1.977 ( 2.447 2.534 1.326) 3.764 2.036 ( 1.220 -1.634 -0.643) 2.138 2.036 ( 1.220 1.634 -0.643) 2.138 2.075 ( 0.260 -1.599 -0.888) 1.848 2.075 ( 0.260 1.599 -0.888) 1.848 2.123 ( 1.491 -0.581 -0.083) 1.602 2.123 ( 1.491 0.581 -0.083) 1.602 2.169 ( -0.235 -0.388 -1.768) 1.825 2.169 ( -0.235 0.388 -1.768) 1.825 2.200 ( -2.840 -1.448 1.383) 3.475 2.200 ( -2.840 1.448 1.383) 3.475 2.256 ( -0.529 -1.595 -1.404) 2.190 2.256 ( -0.529 1.595 -1.404) 2.190 2.272 ( 1.649 -0.680 0.832) 1.968 2.272 ( 1.649 0.680 0.832) 1.968 2.337 ( 0.591 -0.496 1.290) 1.503 2.337 ( 0.591 0.496 1.290) 1.503 2.357 ( 1.591 -2.540 -0.471) 3.034 2.357 ( 1.591 2.540 -0.471) 3.034 2.384 ( -0.029 -1.389 0.893) 1.652 2.384 ( -0.029 1.389 0.893) 1.652 2.431 ( 1.285 -1.667 0.372) 2.138 2.431 ( 1.285 1.667 0.372) 2.138 2.446 ( -1.217 -1.017 -0.754) 1.756 2.446 ( -1.217 1.017 -0.754) 1.756 2.453 ( 0.598 -0.747 1.591) 1.856 2.453 ( 0.598 0.747 1.591) 1.856 2.488 ( -1.498 -1.960 -1.095) 2.699 2.488 ( -1.498 1.960 -1.095) 2.699 2.544 ( -0.235 -1.750 0.723) 1.907 2.544 ( -0.235 1.750 0.723) 1.907 2.571 ( 2.571 -1.281 -0.282) 2.886 2.571 ( 2.571 1.281 -0.282) 2.886 2.590 ( 0.600 -0.985 -0.686) 1.342 2.590 ( 0.600 0.985 -0.686) 1.342 2.615 ( -0.860 -1.334 0.376) 1.631 2.615 ( -0.860 1.334 0.376) 1.631 2.658 ( 1.440 -2.587 -2.420) 3.824 2.658 ( 1.440 2.587 -2.420) 3.824 2.676 ( -2.098 -1.282 0.938) 2.632 2.676 ( -2.098 1.282 0.938) 2.632 2.708 ( -0.683 -2.126 0.936) 2.421 2.708 ( -0.683 2.126 0.936) 2.421 2.727 ( -1.479 -1.727 0.960) 2.468 2.727 ( -1.479 1.727 0.960) 2.468 2.779 ( -0.573 -0.863 -0.581) 1.188 2.779 ( -0.573 0.863 -0.581) 1.188 2.792 ( 0.650 -2.628 1.235) 2.976 2.792 ( 0.650 2.628 1.235) 2.976 2.816 ( 1.223 -1.431 -0.675) 1.999 2.816 ( 1.223 1.431 -0.675) 1.999 2.863 ( -0.075 -1.239 -1.278) 1.782 2.863 ( -0.075 1.239 -1.278) 1.782 2.885 ( -1.537 -2.483 0.252) 2.931 2.885 ( -1.537 2.483 0.252) 2.931 2.934 ( -0.333 -1.441 0.431) 1.541 2.934 ( -0.333 1.441 0.431) 1.541 2.960 ( 0.381 -1.814 0.214) 1.866 2.960 ( 0.381 1.814 0.214) 1.866 2.992 ( -0.867 -2.045 0.026) 2.222 2.992 ( -0.867 2.045 0.026) 2.222 3.021 ( -0.301 -3.566 -0.368) 3.597 3.021 ( -0.301 3.566 -0.368) 3.597 3.061 ( -1.603 -0.710 -0.135) 1.758 3.061 ( -1.603 0.710 -0.135) 1.758 3.148 ( 1.755 -1.583 -0.076) 2.364 3.148 ( 1.755 1.583 -0.076) 2.364 3.179 ( 1.715 -1.451 0.137) 2.251 3.179 ( 1.715 1.451 0.137) 2.251 3.282 ( 0.671 -1.372 -0.145) 1.534 3.282 ( 0.671 1.372 -0.145) 1.534 3.295 ( 1.469 -1.041 0.008) 1.801 3.295 ( 1.469 1.041 0.008) 1.801 3.338 ( -0.765 -0.305 0.867) 1.196 3.338 ( -0.765 0.305 0.867) 1.196 3.355 ( -1.483 -0.025 -0.561) 1.585 3.355 ( -1.483 0.025 -0.561) 1.585 3.382 ( -2.200 -2.121 -0.492) 3.096 3.382 ( -2.200 2.121 -0.492) 3.096 3.451 ( -0.198 -1.952 0.853) 2.140 3.451 ( -0.198 1.952 0.853) 2.140 3.481 ( -0.650 -1.097 0.080) 1.277 3.481 ( -0.650 1.097 0.080) 1.277 3.541 ( 0.435 -1.011 0.297) 1.140 3.541 ( 0.435 1.011 0.297) 1.140 3.600 ( 0.465 -1.415 -1.418) 2.057 3.600 ( 0.465 1.415 -1.418) 2.057 3.631 ( -0.380 -0.522 0.831) 1.052 3.631 ( -0.380 0.522 0.831) 1.052 3.685 ( 1.012 -1.951 0.137) 2.202 3.685 ( 1.012 1.951 0.137) 2.202 3.738 ( 1.603 -0.941 -0.985) 2.104 3.738 ( 1.603 0.941 -0.985) 2.104 3.776 ( 0.345 -1.686 0.786) 1.892 3.776 ( 0.345 1.686 0.786) 1.892 3.795 ( 2.605 -0.486 -0.270) 2.664 3.795 ( 2.605 0.486 -0.270) 2.664 3.828 ( 0.401 -1.546 0.734) 1.758 3.828 ( 0.401 1.546 0.734) 1.758 3.868 ( -1.949 -0.445 -0.282) 2.019 3.868 ( -1.949 0.445 -0.282) 2.019 3.913 ( 1.462 -1.255 -0.622) 2.025 3.913 ( 1.462 1.255 -0.622) 2.025 3.947 ( -0.208 -1.217 0.145) 1.243 3.947 ( -0.208 1.217 0.145) 1.243 3.961 ( 0.620 -0.443 -0.670) 1.015 3.961 ( 0.620 0.443 -0.670) 1.015 3.993 ( 0.101 -1.373 0.420) 1.440 3.993 ( 0.101 1.373 0.420) 1.440 4.035 ( -1.825 -0.699 -0.070) 1.956 4.035 ( -1.825 0.699 -0.070) 1.956 4.061 ( 0.372 -0.521 -0.128) 0.653 4.061 ( 0.372 0.521 -0.128) 0.653 4.095 ( -1.395 -2.726 0.108) 3.064 4.095 ( -1.395 2.726 0.108) 3.064 4.156 ( -0.190 -2.871 2.140) 3.586 4.156 ( -0.190 2.871 2.140) 3.586 4.197 ( -0.970 -2.276 -1.170) 2.737 4.197 ( -0.970 2.276 -1.170) 2.737 4.268 ( 1.045 -1.017 -0.902) 1.714 4.268 ( 1.045 1.017 -0.902) 1.714 4.290 ( -1.141 -1.125 0.211) 1.616 4.290 ( -1.141 1.125 0.211) 1.616 4.346 ( 0.228 -2.150 0.151) 2.168 4.346 ( 0.228 2.150 0.151) 2.168 4.379 ( 1.268 -1.457 -0.370) 1.966 4.379 ( 1.268 1.457 -0.370) 1.966 4.407 ( -0.507 -1.633 0.016) 1.710 4.407 ( -0.507 1.633 0.016) 1.710 4.445 ( -1.644 -0.919 0.482) 1.944 4.445 ( -1.644 0.919 0.482) 1.944 4.624 ( 0.406 -0.597 -0.007) 0.722 4.624 ( 0.406 0.597 -0.007) 0.722 4.651 ( 0.220 -1.233 -0.076) 1.255 4.651 ( 0.220 1.233 -0.076) 1.255 4.694 ( 1.206 -0.503 0.625) 1.449 4.694 ( 1.206 0.503 0.625) 1.449 4.716 ( 0.339 -1.390 -0.610) 1.556 4.716 ( 0.339 1.390 -0.610) 1.556 5.567 ( -0.321 -0.538 0.034) 0.627 5.567 ( -0.321 0.538 0.034) 0.627 5.579 ( -0.168 -0.494 -0.029) 0.522 5.579 ( -0.168 0.494 -0.029) 0.522 5.951 ( -0.262 -0.359 -0.013) 0.444 5.951 ( -0.262 0.359 -0.013) 0.444 5.974 ( -0.224 -1.222 0.007) 1.242 5.974 ( -0.224 1.222 0.007) 1.242 6.124 ( -0.138 -0.175 0.024) 0.224 6.124 ( -0.138 0.175 0.024) 0.224 6.255 ( -0.017 -1.052 -0.008) 1.052 6.255 ( -0.017 1.052 -0.008) 1.052 6.318 ( 0.207 -1.256 0.067) 1.275 6.318 ( 0.207 1.256 0.067) 1.275 6.323 ( 0.060 -1.125 -0.080) 1.130 6.323 ( 0.060 1.125 -0.080) 1.130 6.712 ( -0.186 -1.103 0.010) 1.118 6.712 ( -0.186 1.103 0.010) 1.118 6.739 ( -0.167 -1.244 -0.010) 1.255 6.739 ( -0.167 1.244 -0.010) 1.255 ======================= Grid point 35 (13/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -0.139 0.000 -15.626) 15.627 0.334 ( 0.139 0.000 15.626) 15.627 0.382 ( -1.562 0.000 -17.914) 17.982 0.382 ( 1.562 0.000 17.914) 17.982 0.631 ( -0.810 0.000 -26.955) 26.968 0.631 ( 0.810 0.000 26.955) 26.968 0.832 ( -1.150 0.000 -9.487) 9.557 0.832 ( 1.150 0.000 9.487) 9.557 0.955 ( -0.717 0.000 -6.066) 6.108 0.955 ( 0.717 0.000 6.066) 6.108 1.030 ( -0.850 0.000 -2.840) 2.964 1.030 ( 0.850 0.000 2.840) 2.964 1.090 ( -0.303 0.000 -2.156) 2.177 1.090 ( 0.303 0.000 2.156) 2.177 1.178 ( -3.137 0.000 0.404) 3.163 1.178 ( 3.137 0.000 -0.404) 3.163 1.199 ( -4.896 0.000 -0.788) 4.959 1.199 ( 4.896 0.000 0.788) 4.959 1.252 ( -0.024 0.000 -2.143) 2.144 1.252 ( 0.024 0.000 2.143) 2.144 1.417 ( 0.655 0.000 -0.312) 0.726 1.417 ( -0.655 0.000 0.312) 0.726 1.432 ( -1.965 0.000 0.586) 2.050 1.432 ( 1.965 0.000 -0.586) 2.050 1.516 ( -1.255 0.000 -1.723) 2.132 1.516 ( 1.255 0.000 1.723) 2.132 1.520 ( -1.238 0.000 -1.022) 1.605 1.520 ( 1.238 0.000 1.022) 1.605 1.587 ( -4.169 0.000 -3.156) 5.229 1.587 ( 4.169 0.000 3.156) 5.229 1.645 ( 5.146 0.000 -2.631) 5.780 1.645 ( -5.146 0.000 2.631) 5.780 1.672 ( -2.234 0.000 -6.490) 6.864 1.672 ( 2.234 0.000 6.490) 6.864 1.736 ( -2.494 0.000 -6.086) 6.577 1.736 ( 2.494 0.000 6.086) 6.577 1.796 ( -0.327 0.000 -0.382) 0.503 1.796 ( 0.327 0.000 0.382) 0.503 1.867 ( 0.894 0.000 -2.880) 3.016 1.867 ( -0.894 0.000 2.880) 3.016 1.898 ( -2.514 0.000 -2.145) 3.305 1.898 ( 2.514 0.000 2.145) 3.305 1.929 ( 0.057 0.000 -1.690) 1.691 1.929 ( -0.057 0.000 1.690) 1.691 2.033 ( -2.946 0.000 -0.590) 3.005 2.033 ( 2.946 0.000 0.590) 3.005 2.065 ( 1.701 0.000 -4.967) 5.250 2.065 ( -1.701 0.000 4.967) 5.250 2.118 ( 0.341 0.000 -0.395) 0.522 2.118 ( -0.341 0.000 0.395) 0.522 2.203 ( -1.001 0.000 0.264) 1.035 2.203 ( 1.001 0.000 -0.264) 1.035 2.231 ( 1.660 0.000 -2.857) 3.304 2.231 ( -1.660 0.000 2.857) 3.304 2.254 ( -3.693 0.000 -1.419) 3.956 2.254 ( 3.693 0.000 1.419) 3.956 2.301 ( -1.064 0.000 -0.456) 1.158 2.301 ( 1.064 0.000 0.456) 1.158 2.317 ( -4.527 0.000 0.034) 4.527 2.317 ( 4.527 0.000 -0.034) 4.527 2.348 ( -1.849 0.000 -1.106) 2.155 2.348 ( 1.849 0.000 1.106) 2.155 2.370 ( -1.934 0.000 0.239) 1.949 2.370 ( 1.934 0.000 -0.239) 1.949 2.409 ( -0.095 0.000 -0.723) 0.729 2.409 ( 0.095 0.000 0.723) 0.729 2.443 ( -1.566 0.000 0.017) 1.566 2.443 ( 1.566 0.000 -0.017) 1.566 2.477 ( -2.405 0.000 0.461) 2.448 2.477 ( 2.405 0.000 -0.461) 2.448 2.493 ( -1.440 0.000 0.122) 1.445 2.493 ( 1.440 0.000 -0.122) 1.445 2.550 ( 1.304 0.000 -1.464) 1.960 2.550 ( -1.304 0.000 1.464) 1.960 2.561 ( -2.845 0.000 -1.566) 3.247 2.561 ( 2.845 0.000 1.566) 3.247 2.577 ( -0.135 0.000 -0.510) 0.528 2.577 ( 0.135 0.000 0.510) 0.528 2.600 ( -0.523 0.000 -1.386) 1.481 2.600 ( 0.523 0.000 1.386) 1.481 2.641 ( 0.904 0.000 -1.272) 1.561 2.641 ( -0.904 0.000 1.272) 1.561 2.688 ( -2.901 0.000 -0.696) 2.983 2.688 ( 2.901 0.000 0.696) 2.983 2.704 ( -1.201 0.000 -0.074) 1.203 2.704 ( 1.201 0.000 0.074) 1.203 2.730 ( -2.535 0.000 -0.584) 2.602 2.730 ( 2.535 0.000 0.584) 2.602 2.752 ( 0.168 0.000 -0.996) 1.010 2.752 ( -0.168 0.000 0.996) 1.010 2.786 ( -1.055 0.000 -1.633) 1.944 2.786 ( 1.055 0.000 1.633) 1.944 2.811 ( -1.607 0.000 -0.124) 1.612 2.811 ( 1.607 0.000 0.124) 1.612 2.834 ( -1.070 0.000 -1.787) 2.083 2.834 ( 1.070 0.000 1.787) 2.083 2.897 ( -0.700 0.000 -0.500) 0.860 2.897 ( 0.700 0.000 0.500) 0.860 2.911 ( -2.073 0.000 -0.478) 2.127 2.911 ( 2.073 0.000 0.478) 2.127 2.941 ( -1.805 0.000 -0.123) 1.809 2.941 ( 1.805 0.000 0.123) 1.809 2.952 ( -1.854 0.000 -2.744) 3.311 2.952 ( 1.854 0.000 2.744) 3.311 2.979 ( 2.229 0.000 -1.066) 2.470 2.979 ( -2.229 0.000 1.066) 2.470 3.009 ( -0.260 0.000 -1.060) 1.091 3.009 ( 0.260 0.000 1.060) 1.091 3.042 ( 0.792 0.000 -2.756) 2.867 3.042 ( -0.792 0.000 2.756) 2.867 3.088 ( 1.541 0.000 -1.462) 2.124 3.088 ( -1.541 0.000 1.462) 2.124 3.151 ( 1.586 0.000 -1.473) 2.164 3.151 ( -1.586 0.000 1.473) 2.164 3.214 ( 0.062 0.000 -1.361) 1.362 3.214 ( -0.062 0.000 1.361) 1.362 3.303 ( -0.474 0.000 -0.090) 0.482 3.303 ( 0.474 0.000 0.090) 0.482 3.324 ( -0.985 0.000 0.043) 0.986 3.324 ( 0.985 0.000 -0.043) 0.986 3.352 ( 1.199 0.000 -1.118) 1.640 3.352 ( -1.199 0.000 1.118) 1.640 3.367 ( 1.080 0.000 -0.804) 1.347 3.367 ( -1.080 0.000 0.804) 1.347 3.446 ( -1.157 0.000 -0.263) 1.186 3.446 ( 1.157 0.000 0.263) 1.186 3.495 ( 1.672 0.000 -3.161) 3.575 3.495 ( -1.672 0.000 3.161) 3.575 3.497 ( 0.814 0.000 -1.340) 1.568 3.497 ( -0.814 0.000 1.340) 1.568 3.517 ( -2.081 0.000 -0.122) 2.085 3.517 ( 2.081 0.000 0.122) 2.085 3.571 ( 1.156 0.000 -1.055) 1.565 3.571 ( -1.156 0.000 1.055) 1.565 3.603 ( -3.117 0.000 0.856) 3.233 3.603 ( 3.117 0.000 -0.856) 3.233 3.626 ( -0.280 0.000 -0.099) 0.296 3.626 ( 0.280 0.000 0.099) 0.296 3.679 ( 3.150 0.000 -1.131) 3.347 3.679 ( -3.150 0.000 1.131) 3.347 3.716 ( 1.024 0.000 -0.748) 1.268 3.716 ( -1.024 0.000 0.748) 1.268 3.745 ( -1.941 0.000 -3.810) 4.276 3.745 ( 1.941 0.000 3.810) 4.276 3.839 ( 1.355 0.000 -4.196) 4.410 3.839 ( -1.355 0.000 4.196) 4.410 3.912 ( -2.452 0.000 0.411) 2.486 3.912 ( 2.452 0.000 -0.411) 2.486 3.928 ( -2.294 0.000 -0.939) 2.478 3.928 ( 2.294 0.000 0.939) 2.478 3.967 ( -0.691 0.000 -0.771) 1.035 3.967 ( 0.691 0.000 0.771) 1.035 4.012 ( 0.173 0.000 -2.475) 2.481 4.012 ( -0.173 0.000 2.475) 2.481 4.058 ( 0.102 0.000 -1.058) 1.063 4.058 ( -0.102 0.000 1.058) 1.063 4.084 ( 2.278 0.000 -1.367) 2.656 4.084 ( -2.278 0.000 1.367) 2.656 4.135 ( -4.225 0.000 0.557) 4.262 4.135 ( 4.225 0.000 -0.557) 4.262 4.149 ( -0.590 0.000 0.143) 0.607 4.149 ( 0.590 0.000 -0.143) 0.607 4.216 ( 0.695 0.000 -1.532) 1.682 4.216 ( -0.695 0.000 1.532) 1.682 4.293 ( 0.963 0.000 -1.322) 1.636 4.293 ( -0.963 0.000 1.322) 1.636 4.349 ( -1.825 0.000 -1.350) 2.270 4.349 ( 1.825 0.000 1.350) 2.270 4.376 ( 1.337 0.000 -0.923) 1.625 4.376 ( -1.337 0.000 0.923) 1.625 4.397 ( 1.270 0.000 -0.902) 1.558 4.397 ( -1.270 0.000 0.902) 1.558 4.455 ( 1.864 0.000 -0.902) 2.071 4.455 ( -1.864 0.000 0.902) 2.071 4.513 ( -1.689 0.000 0.480) 1.755 4.513 ( 1.689 0.000 -0.480) 1.755 4.545 ( -3.346 0.000 -0.237) 3.354 4.545 ( 3.346 0.000 0.237) 3.354 4.644 ( -1.144 0.000 -0.170) 1.157 4.644 ( 1.144 0.000 0.170) 1.157 4.681 ( -0.872 0.000 -2.646) 2.787 4.681 ( 0.872 0.000 2.646) 2.787 4.798 ( -2.773 0.000 -1.087) 2.978 4.798 ( 2.773 0.000 1.087) 2.978 5.543 ( 0.097 0.000 -0.492) 0.502 5.543 ( -0.097 0.000 0.492) 0.502 5.606 ( 0.607 0.000 -2.460) 2.533 5.606 ( -0.607 0.000 2.460) 2.533 5.811 ( -0.141 0.000 -0.112) 0.180 5.811 ( 0.141 0.000 0.112) 0.180 5.826 ( 1.483 0.000 -0.640) 1.615 5.826 ( -1.483 0.000 0.640) 1.615 6.194 ( -0.222 0.000 -0.575) 0.617 6.194 ( 0.222 0.000 0.575) 0.617 6.255 ( 0.871 0.000 -1.470) 1.709 6.255 ( -0.871 0.000 1.470) 1.709 6.335 ( 0.533 0.000 -0.944) 1.084 6.335 ( -0.533 0.000 0.944) 1.084 6.418 ( -1.074 0.000 -0.986) 1.458 6.418 ( 1.074 0.000 0.986) 1.458 6.737 ( 0.079 0.000 -0.547) 0.553 6.737 ( -0.079 0.000 0.547) 0.553 6.780 ( 0.296 0.000 -1.487) 1.516 6.780 ( -0.296 0.000 1.487) 1.516 ======================= Grid point 37 (14/24) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 8.487 0.000 -10.071) 13.171 0.389 ( 11.348 0.000 -10.258) 15.297 0.457 ( 3.942 0.000 14.516) 15.042 0.485 ( 8.688 0.000 11.107) 14.101 0.700 ( 9.719 0.000 -14.418) 17.388 0.818 ( 1.905 0.000 5.515) 5.835 0.839 ( 8.861 0.000 -12.568) 15.377 0.945 ( 5.238 0.000 1.042) 5.341 0.980 ( 4.512 0.000 -4.551) 6.409 0.992 ( -2.207 0.000 2.769) 3.541 1.007 ( 2.676 0.000 5.060) 5.724 1.023 ( -4.520 0.000 1.692) 4.826 1.052 ( 0.554 0.000 1.100) 1.232 1.075 ( -2.240 0.000 4.027) 4.608 1.111 ( -1.476 0.000 2.249) 2.690 1.111 ( -4.470 0.000 4.832) 6.583 1.198 ( 1.170 0.000 -3.352) 3.550 1.223 ( -5.815 0.000 -1.948) 6.132 1.242 ( -0.659 0.000 8.018) 8.045 1.287 ( 3.829 0.000 -3.170) 4.971 1.371 ( -3.770 0.000 -0.681) 3.831 1.374 ( -1.034 0.000 -0.428) 1.119 1.419 ( -8.685 0.000 3.771) 9.468 1.437 ( -5.333 0.000 -3.748) 6.518 1.459 ( 0.106 0.000 3.844) 3.845 1.470 ( 6.481 0.000 0.741) 6.524 1.516 ( -1.313 0.000 -2.686) 2.990 1.546 ( 2.852 0.000 0.510) 2.897 1.583 ( -0.514 0.000 -3.243) 3.283 1.584 ( 1.175 0.000 1.416) 1.840 1.635 ( 3.108 0.000 4.207) 5.231 1.676 ( 2.009 0.000 -6.229) 6.544 1.697 ( -2.548 0.000 0.220) 2.558 1.702 ( -0.592 0.000 -1.689) 1.790 1.738 ( 4.031 0.000 0.968) 4.145 1.808 ( 0.072 0.000 -3.158) 3.159 1.808 ( 3.620 0.000 -0.999) 3.755 1.831 ( 2.937 0.000 3.085) 4.260 1.851 ( -1.413 0.000 0.154) 1.421 1.873 ( 1.299 0.000 -0.519) 1.398 1.900 ( 1.763 0.000 -1.721) 2.464 1.925 ( 1.229 0.000 -2.166) 2.491 1.925 ( -0.673 0.000 3.245) 3.314 1.948 ( -1.739 0.000 -0.447) 1.796 1.993 ( -1.344 0.000 2.568) 2.898 2.003 ( -2.409 0.000 -2.425) 3.419 2.046 ( -2.332 0.000 3.083) 3.865 2.067 ( -3.605 0.000 -0.660) 3.665 2.076 ( -1.350 0.000 -3.943) 4.167 2.098 ( -0.817 0.000 -3.248) 3.350 2.121 ( -6.360 0.000 0.581) 6.387 2.169 ( -1.807 0.000 1.101) 2.116 2.175 ( -3.425 0.000 -0.145) 3.428 2.208 ( -5.391 0.000 3.256) 6.298 2.241 ( 1.114 0.000 2.935) 3.139 2.252 ( 0.749 0.000 -1.084) 1.318 2.293 ( -4.000 0.000 0.248) 4.008 2.302 ( 1.987 0.000 -0.251) 2.003 2.302 ( -1.484 0.000 -1.257) 1.945 2.317 ( -2.867 0.000 1.345) 3.167 2.339 ( -2.141 0.000 0.430) 2.184 2.346 ( -1.775 0.000 0.432) 1.827 2.369 ( 0.755 0.000 -0.678) 1.014 2.389 ( -2.244 0.000 -0.454) 2.289 2.414 ( -1.474 0.000 0.735) 1.647 2.415 ( -1.434 0.000 -0.641) 1.571 2.432 ( -1.078 0.000 -0.562) 1.216 2.445 ( 2.090 0.000 1.407) 2.520 2.460 ( -1.870 0.000 -2.456) 3.087 2.472 ( 3.348 0.000 -0.772) 3.436 2.505 ( 0.330 0.000 -0.226) 0.400 2.524 ( 2.531 0.000 0.391) 2.561 2.530 ( -1.368 0.000 0.784) 1.577 2.543 ( 2.829 0.000 -1.137) 3.049 2.565 ( -0.838 0.000 2.143) 2.301 2.569 ( -0.347 0.000 1.544) 1.582 2.595 ( 1.184 0.000 -1.957) 2.287 2.596 ( 0.262 0.000 -3.164) 3.175 2.598 ( 2.651 0.000 3.118) 4.093 2.623 ( 2.677 0.000 -0.930) 2.834 2.641 ( 2.091 0.000 -0.188) 2.099 2.648 ( 0.641 0.000 -3.101) 3.167 2.674 ( -0.971 0.000 1.778) 2.026 2.695 ( 2.549 0.000 0.849) 2.687 2.705 ( -0.599 0.000 0.819) 1.015 2.716 ( 0.688 0.000 1.576) 1.720 2.723 ( 0.309 0.000 0.031) 0.311 2.749 ( 0.457 0.000 0.837) 0.954 2.757 ( -0.455 0.000 2.043) 2.093 2.777 ( 1.396 0.000 -1.740) 2.231 2.788 ( 2.168 0.000 -0.171) 2.174 2.801 ( -1.006 0.000 -0.510) 1.128 2.814 ( 0.405 0.000 0.419) 0.583 2.835 ( 1.611 0.000 -0.890) 1.840 2.839 ( -1.085 0.000 2.084) 2.349 2.852 ( 0.597 0.000 0.692) 0.914 2.868 ( -0.218 0.000 -0.204) 0.299 2.891 ( -1.208 0.000 -1.048) 1.599 2.904 ( -1.576 0.000 -0.020) 1.577 2.922 ( 1.571 0.000 1.515) 2.183 2.929 ( -0.047 0.000 -2.053) 2.053 2.938 ( -0.276 0.000 -1.805) 1.826 2.946 ( -0.036 0.000 0.108) 0.114 2.950 ( 1.186 0.000 -0.091) 1.190 2.995 ( 0.035 0.000 0.472) 0.474 3.005 ( 0.765 0.000 0.840) 1.136 3.019 ( 2.283 0.000 1.934) 2.992 3.035 ( 0.924 0.000 0.197) 0.945 3.037 ( -1.209 0.000 2.342) 2.636 3.057 ( 1.986 0.000 -3.061) 3.649 3.094 ( 1.815 0.000 0.838) 1.999 3.114 ( 1.686 0.000 -1.001) 1.961 3.146 ( 0.179 0.000 0.818) 0.838 3.177 ( 1.498 0.000 -1.214) 1.929 3.209 ( -0.791 0.000 -1.091) 1.348 3.231 ( -0.687 0.000 0.655) 0.949 3.258 ( -0.585 0.000 0.324) 0.669 3.275 ( -3.964 0.000 -0.012) 3.964 3.302 ( -0.961 0.000 -0.454) 1.063 3.319 ( -0.680 0.000 -1.774) 1.900 3.334 ( 1.045 0.000 -0.676) 1.244 3.343 ( -0.217 0.000 -0.140) 0.258 3.372 ( -2.002 0.000 1.503) 2.503 3.375 ( -0.610 0.000 1.754) 1.857 3.424 ( -0.427 0.000 0.648) 0.776 3.452 ( -3.803 0.000 -1.059) 3.948 3.465 ( -1.667 0.000 -1.252) 2.085 3.482 ( 1.787 0.000 -0.784) 1.952 3.483 ( 0.536 0.000 0.004) 0.536 3.522 ( 0.146 0.000 -0.848) 0.860 3.523 ( 0.177 0.000 0.031) 0.180 3.541 ( -1.867 0.000 1.493) 2.391 3.563 ( 1.402 0.000 1.745) 2.238 3.565 ( 1.589 0.000 -0.566) 1.687 3.591 ( 0.826 0.000 1.706) 1.896 3.617 ( -2.407 0.000 1.448) 2.809 3.637 ( 1.191 0.000 -0.494) 1.289 3.644 ( 0.902 0.000 -0.196) 0.923 3.661 ( 3.114 0.000 -0.128) 3.117 3.683 ( -0.184 0.000 -3.180) 3.185 3.729 ( 1.769 0.000 -0.294) 1.793 3.746 ( 0.415 0.000 -0.987) 1.071 3.746 ( 2.260 0.000 3.113) 3.847 3.769 ( -0.719 0.000 1.795) 1.934 3.847 ( -5.059 0.000 1.704) 5.339 3.854 ( 1.413 0.000 1.684) 2.198 3.878 ( 3.579 0.000 -1.476) 3.872 3.880 ( -1.398 0.000 0.716) 1.571 3.909 ( -3.072 0.000 -3.267) 4.485 3.939 ( 0.027 0.000 -1.535) 1.536 3.948 ( -2.846 0.000 -0.738) 2.940 3.948 ( -1.829 0.000 0.560) 1.913 4.006 ( 0.676 0.000 0.888) 1.116 4.010 ( 0.360 0.000 -0.689) 0.778 4.037 ( -0.827 0.000 -1.736) 1.923 4.058 ( -0.654 0.000 0.685) 0.947 4.065 ( -0.047 0.000 -0.884) 0.885 4.100 ( 1.935 0.000 1.564) 2.488 4.114 ( -1.013 0.000 0.964) 1.398 4.148 ( -1.284 0.000 -1.842) 2.245 4.157 ( 0.337 0.000 -0.678) 0.757 4.173 ( 2.174 0.000 2.170) 3.071 4.226 ( 0.669 0.000 1.079) 1.270 4.248 ( 2.891 0.000 -0.078) 2.892 4.263 ( -2.409 0.000 -1.067) 2.635 4.278 ( -1.339 0.000 -2.070) 2.465 4.291 ( -0.397 0.000 1.427) 1.481 4.333 ( -0.263 0.000 1.329) 1.355 4.383 ( -1.299 0.000 -0.618) 1.439 4.393 ( -0.524 0.000 -1.356) 1.454 4.394 ( -0.547 0.000 1.156) 1.279 4.446 ( 2.161 0.000 0.962) 2.366 4.450 ( 2.891 0.000 -0.414) 2.921 4.501 ( 4.283 0.000 0.089) 4.284 4.525 ( 1.624 0.000 -0.554) 1.716 4.533 ( 2.038 0.000 -2.693) 3.377 4.566 ( 2.591 0.000 0.948) 2.759 4.593 ( 2.052 0.000 -1.018) 2.291 4.639 ( -0.618 0.000 0.301) 0.687 4.663 ( 0.532 0.000 0.187) 0.564 4.673 ( 1.579 0.000 -2.851) 3.259 4.691 ( -0.636 0.000 1.571) 1.694 4.765 ( -1.656 0.000 -0.647) 1.778 4.854 ( -0.956 0.000 5.044) 5.134 5.547 ( 0.294 0.000 -0.182) 0.346 5.548 ( 0.338 0.000 0.022) 0.339 5.601 ( -0.631 0.000 1.945) 2.045 5.603 ( 0.201 0.000 -1.935) 1.946 5.809 ( -0.006 0.000 -0.304) 0.304 5.809 ( -0.143 0.000 0.008) 0.143 5.818 ( 0.371 0.000 0.819) 0.900 5.840 ( 0.461 0.000 -1.280) 1.360 6.171 ( -1.318 0.000 -0.817) 1.551 6.184 ( -1.257 0.000 0.634) 1.408 6.254 ( -1.779 0.000 0.338) 1.810 6.256 ( -0.173 0.000 1.845) 1.854 6.276 ( -1.975 0.000 -3.815) 4.296 6.288 ( -0.838 0.000 1.107) 1.388 6.450 ( 2.388 0.000 -2.425) 3.403 6.489 ( 1.914 0.000 3.781) 4.238 6.723 ( -1.861 0.000 -0.248) 1.877 6.724 ( -1.175 0.000 -0.407) 1.244 6.749 ( -1.150 0.000 -0.710) 1.352 6.761 ( -0.961 0.000 -0.063) 0.963 ======================= Grid point 38 (15/24) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 16.035 0.000 2.491) 16.228 0.589 ( 12.764 0.000 -5.025) 13.718 0.637 ( 10.211 0.000 5.614) 11.653 0.674 ( 6.072 0.000 4.631) 7.636 0.781 ( 4.323 0.000 -2.064) 4.790 0.804 ( -5.372 0.000 -0.169) 5.375 0.832 ( -10.300 0.000 3.527) 10.887 0.847 ( -6.894 0.000 -7.133) 9.920 0.901 ( -4.754 0.000 2.484) 5.363 0.941 ( -4.153 0.000 -4.272) 5.958 0.975 ( -3.132 0.000 1.486) 3.467 1.019 ( -8.005 0.000 -3.786) 8.855 1.053 ( 6.166 0.000 -6.286) 8.806 1.093 ( 0.582 0.000 3.618) 3.664 1.168 ( 3.693 0.000 6.097) 7.128 1.185 ( 12.284 0.000 -9.010) 15.235 1.222 ( 2.568 0.000 -3.822) 4.604 1.252 ( -2.446 0.000 8.372) 8.722 1.260 ( -1.077 0.000 -1.460) 1.815 1.282 ( -5.392 0.000 2.650) 6.008 1.312 ( -1.385 0.000 -4.266) 4.485 1.336 ( 6.356 0.000 5.772) 8.586 1.390 ( -0.081 0.000 -2.490) 2.491 1.416 ( 5.268 0.000 7.659) 9.296 1.492 ( 2.701 0.000 1.772) 3.230 1.502 ( -10.136 0.000 3.009) 10.574 1.517 ( 2.033 0.000 -0.233) 2.046 1.567 ( 2.738 0.000 -1.199) 2.989 1.591 ( -1.490 0.000 2.001) 2.495 1.625 ( -0.212 0.000 -2.324) 2.334 1.660 ( 2.754 0.000 -0.187) 2.761 1.683 ( 2.908 0.000 -3.725) 4.726 1.684 ( -0.558 0.000 -2.089) 2.162 1.690 ( -0.630 0.000 1.539) 1.663 1.750 ( 0.563 0.000 0.940) 1.095 1.802 ( 0.973 0.000 -0.706) 1.202 1.828 ( -3.153 0.000 -1.704) 3.585 1.833 ( -2.433 0.000 1.669) 2.950 1.867 ( 3.194 0.000 -2.579) 4.105 1.892 ( -2.379 0.000 3.401) 4.151 1.901 ( -0.081 0.000 -3.077) 3.078 1.906 ( -0.210 0.000 1.189) 1.207 1.915 ( 0.069 0.000 -0.457) 0.462 1.935 ( -0.152 0.000 -3.263) 3.267 1.970 ( -0.090 0.000 -0.100) 0.134 1.980 ( 0.211 0.000 0.992) 1.014 1.994 ( -2.188 0.000 -0.313) 2.210 2.012 ( -2.894 0.000 -1.077) 3.088 2.031 ( -1.534 0.000 1.302) 2.012 2.040 ( -2.977 0.000 1.985) 3.578 2.089 ( 0.121 0.000 -4.821) 4.823 2.103 ( -4.461 0.000 1.602) 4.740 2.149 ( -0.681 0.000 0.168) 0.702 2.184 ( 0.398 0.000 1.159) 1.225 2.203 ( -3.397 0.000 0.560) 3.443 2.219 ( -1.787 0.000 -1.245) 2.178 2.245 ( -0.503 0.000 0.632) 0.808 2.270 ( -2.381 0.000 2.174) 3.224 2.289 ( -0.930 0.000 0.691) 1.158 2.290 ( -1.849 0.000 -1.361) 2.296 2.326 ( 0.342 0.000 -0.424) 0.544 2.329 ( 0.779 0.000 -0.651) 1.016 2.355 ( 0.044 0.000 -1.314) 1.314 2.363 ( -1.676 0.000 3.420) 3.809 2.405 ( -0.165 0.000 0.219) 0.274 2.405 ( -0.081 0.000 -0.478) 0.485 2.415 ( 0.412 0.000 1.275) 1.340 2.419 ( -0.600 0.000 0.602) 0.850 2.446 ( -0.276 0.000 -0.499) 0.570 2.496 ( -3.425 0.000 -3.961) 5.237 2.521 ( 0.712 0.000 -0.214) 0.743 2.523 ( 0.453 0.000 1.505) 1.572 2.555 ( 2.079 0.000 2.130) 2.976 2.575 ( 1.588 0.000 -2.583) 3.032 2.587 ( 2.461 0.000 -0.806) 2.590 2.608 ( 1.430 0.000 -0.530) 1.525 2.627 ( 1.782 0.000 0.150) 1.788 2.633 ( 1.304 0.000 0.245) 1.327 2.648 ( 1.627 0.000 -2.006) 2.583 2.649 ( 2.187 0.000 2.723) 3.492 2.668 ( 2.104 0.000 -0.671) 2.208 2.686 ( 2.643 0.000 2.325) 3.520 2.690 ( -0.924 0.000 1.099) 1.436 2.702 ( 1.151 0.000 2.226) 2.506 2.704 ( -0.087 0.000 -1.196) 1.199 2.712 ( -0.720 0.000 -0.130) 0.731 2.731 ( -0.454 0.000 -1.897) 1.950 2.748 ( -1.159 0.000 -1.827) 2.164 2.750 ( 0.137 0.000 0.810) 0.822 2.773 ( -1.577 0.000 -0.734) 1.740 2.791 ( -1.890 0.000 2.304) 2.980 2.809 ( 0.655 0.000 0.285) 0.714 2.813 ( 1.678 0.000 -0.669) 1.806 2.837 ( -0.507 0.000 -0.678) 0.847 2.840 ( 0.520 0.000 0.233) 0.570 2.855 ( -1.186 0.000 2.693) 2.943 2.865 ( 0.066 0.000 -0.994) 0.996 2.875 ( -0.413 0.000 0.316) 0.521 2.876 ( -0.611 0.000 0.208) 0.645 2.893 ( -2.119 0.000 0.509) 2.179 2.923 ( 0.749 0.000 -4.308) 4.372 2.940 ( -1.059 0.000 0.572) 1.204 2.976 ( 0.888 0.000 -1.402) 1.659 2.977 ( 0.170 0.000 0.531) 0.557 3.009 ( 0.742 0.000 0.938) 1.196 3.019 ( 0.514 0.000 0.480) 0.704 3.035 ( 0.488 0.000 5.010) 5.033 3.053 ( 2.581 0.000 1.209) 2.850 3.062 ( 1.503 0.000 -5.792) 5.984 3.079 ( 2.881 0.000 1.422) 3.213 3.129 ( -0.931 0.000 -1.321) 1.616 3.133 ( -2.114 0.000 -0.558) 2.186 3.144 ( -0.449 0.000 1.908) 1.961 3.149 ( -0.322 0.000 -0.897) 0.953 3.206 ( 0.791 0.000 -0.965) 1.248 3.213 ( 1.663 0.000 -0.084) 1.665 3.239 ( 0.458 0.000 -0.337) 0.569 3.272 ( -1.473 0.000 -0.619) 1.597 3.281 ( -1.809 0.000 0.480) 1.871 3.318 ( 2.191 0.000 3.021) 3.732 3.338 ( 0.179 0.000 -0.684) 0.707 3.342 ( 0.045 0.000 -1.379) 1.380 3.344 ( -6.267 0.000 -1.690) 6.491 3.350 ( -1.011 0.000 0.647) 1.200 3.385 ( 1.680 0.000 1.214) 2.073 3.443 ( 0.216 0.000 2.364) 2.374 3.446 ( -3.291 0.000 0.516) 3.331 3.450 ( 0.789 0.000 -3.914) 3.992 3.503 ( -0.080 0.000 0.520) 0.526 3.506 ( -1.115 0.000 0.683) 1.308 3.530 ( 1.505 0.000 -0.492) 1.584 3.543 ( 0.221 0.000 0.366) 0.427 3.590 ( 0.754 0.000 0.748) 1.062 3.591 ( 0.730 0.000 0.185) 0.753 3.605 ( 0.040 0.000 0.741) 0.742 3.606 ( 0.202 0.000 0.129) 0.239 3.649 ( -0.109 0.000 -0.428) 0.441 3.650 ( 0.155 0.000 -0.814) 0.829 3.703 ( 2.466 0.000 -1.255) 2.767 3.710 ( 1.929 0.000 1.343) 2.350 3.743 ( 0.185 0.000 -0.564) 0.594 3.748 ( -1.597 0.000 0.042) 1.597 3.760 ( 1.570 0.000 -0.958) 1.839 3.781 ( -1.558 0.000 2.428) 2.885 3.802 ( 0.266 0.000 5.133) 5.140 3.837 ( -1.806 0.000 -5.141) 5.449 3.859 ( -0.413 0.000 0.567) 0.701 3.887 ( -2.140 0.000 1.826) 2.813 3.887 ( 0.555 0.000 1.369) 1.477 3.918 ( -1.628 0.000 -1.646) 2.315 3.921 ( -0.411 0.000 -0.364) 0.549 3.924 ( 0.253 0.000 -3.062) 3.072 4.016 ( 1.222 0.000 -2.524) 2.804 4.019 ( 0.120 0.000 1.634) 1.639 4.037 ( 1.474 0.000 -2.024) 2.504 4.052 ( -0.841 0.000 2.087) 2.250 4.081 ( 1.158 0.000 0.841) 1.431 4.107 ( -1.256 0.000 -1.245) 1.769 4.109 ( 0.045 0.000 2.330) 2.331 4.130 ( -0.810 0.000 -1.763) 1.940 4.163 ( 1.455 0.000 1.172) 1.868 4.190 ( -0.816 0.000 0.587) 1.005 4.230 ( 0.617 0.000 -0.615) 0.871 4.248 ( -1.205 0.000 -0.972) 1.548 4.272 ( 1.933 0.000 1.669) 2.554 4.285 ( 1.281 0.000 -1.035) 1.646 4.294 ( -0.367 0.000 1.496) 1.540 4.316 ( -1.971 0.000 -1.091) 2.253 4.361 ( 0.099 0.000 0.027) 0.102 4.374 ( -0.860 0.000 -1.113) 1.407 4.444 ( 3.371 0.000 4.235) 5.413 4.477 ( 0.796 0.000 1.213) 1.451 4.484 ( 0.827 0.000 -0.346) 0.896 4.514 ( -1.283 0.000 -5.191) 5.347 4.576 ( 3.355 0.000 -2.374) 4.110 4.579 ( 2.926 0.000 1.365) 3.229 4.601 ( 1.145 0.000 -0.173) 1.158 4.620 ( -1.648 0.000 1.028) 1.942 4.640 ( 1.816 0.000 1.378) 2.280 4.659 ( -0.925 0.000 -0.086) 0.929 4.687 ( 1.315 0.000 -1.451) 1.958 4.690 ( 0.181 0.000 0.688) 0.711 4.733 ( -0.381 0.000 -0.689) 0.787 4.793 ( -5.635 0.000 1.155) 5.752 5.550 ( -0.052 0.000 0.686) 0.688 5.551 ( 0.170 0.000 -0.757) 0.776 5.602 ( 0.366 0.000 -1.257) 1.309 5.602 ( -0.162 0.000 1.356) 1.365 5.809 ( 0.195 0.000 -0.688) 0.716 5.809 ( -0.096 0.000 0.608) 0.616 5.830 ( 0.295 0.000 1.279) 1.313 5.838 ( -0.072 0.000 -1.201) 1.203 6.157 ( -0.011 0.000 -0.566) 0.566 6.164 ( -1.037 0.000 0.613) 1.205 6.230 ( -0.832 0.000 1.360) 1.594 6.235 ( -0.760 0.000 -1.333) 1.534 6.276 ( 0.772 0.000 0.551) 0.948 6.288 ( -0.057 0.000 -0.851) 0.852 6.476 ( 1.668 0.000 -1.550) 2.277 6.499 ( -1.409 0.000 1.997) 2.444 6.699 ( -0.288 0.000 -0.474) 0.555 6.704 ( -0.794 0.000 -0.034) 0.795 6.744 ( 0.071 0.000 0.267) 0.276 6.749 ( -0.415 0.000 -0.297) 0.510 ======================= Grid point 41 (16/24) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.607 8.436 -12.943) 15.461 0.483 ( 0.607 8.436 12.943) 15.461 0.508 ( -0.588 11.455 -11.598) 16.312 0.508 ( 0.588 11.455 11.598) 16.312 0.758 ( -0.754 10.545 -11.159) 15.372 0.758 ( 0.754 10.545 11.159) 15.372 0.880 ( 0.011 0.316 -5.296) 5.305 0.880 ( -0.011 0.316 5.296) 5.305 0.949 ( 0.650 0.082 -3.290) 3.354 0.949 ( -0.650 0.082 3.290) 3.354 1.019 ( -0.443 0.356 -5.306) 5.336 1.019 ( 0.443 0.356 5.306) 5.336 1.084 ( 2.835 -1.541 -2.297) 3.961 1.084 ( -2.835 -1.541 2.297) 3.961 1.121 ( -0.049 -0.955 -0.575) 1.116 1.121 ( 0.049 -0.955 0.575) 1.116 1.172 ( 1.575 -1.672 -2.550) 3.431 1.172 ( -1.575 -1.672 2.550) 3.431 1.268 ( 1.659 0.620 -4.972) 5.278 1.268 ( -1.659 0.620 4.972) 5.278 1.395 ( -1.205 -3.098 -2.622) 4.234 1.395 ( 1.205 -3.098 2.622) 4.234 1.423 ( -0.581 -0.888 -3.275) 3.442 1.423 ( 0.581 -0.888 3.275) 3.442 1.462 ( -2.229 1.671 -1.003) 2.961 1.462 ( 2.229 1.671 1.003) 2.961 1.545 ( 0.990 -0.690 -2.846) 3.091 1.545 ( -0.990 -0.690 2.846) 3.091 1.606 ( -2.997 -0.734 -2.552) 4.004 1.606 ( 2.997 -0.734 2.552) 4.004 1.642 ( -3.233 -1.422 -1.510) 3.841 1.642 ( 3.233 -1.422 1.510) 3.841 1.695 ( -0.747 2.032 -2.429) 3.254 1.695 ( 0.747 2.032 2.429) 3.254 1.732 ( -1.438 -1.118 -2.851) 3.383 1.732 ( 1.438 -1.118 2.851) 3.383 1.807 ( -0.801 0.776 -3.082) 3.277 1.807 ( 0.801 0.776 3.082) 3.277 1.859 ( -0.326 -0.686 -3.075) 3.167 1.859 ( 0.326 -0.686 3.075) 3.167 1.863 ( 0.586 -1.443 -2.498) 2.944 1.863 ( -0.586 -1.443 2.498) 2.944 1.936 ( -0.716 1.142 -0.585) 1.470 1.936 ( 0.716 1.142 0.585) 1.470 2.001 ( 0.109 -2.216 -5.054) 5.519 2.001 ( -0.109 -2.216 5.054) 5.519 2.046 ( -1.396 -0.140 -3.136) 3.436 2.046 ( 1.396 -0.140 3.136) 3.436 2.127 ( -0.387 -0.133 -2.281) 2.317 2.127 ( 0.387 -0.133 2.281) 2.317 2.156 ( 1.267 -4.563 -1.614) 5.003 2.156 ( -1.267 -4.563 1.614) 5.003 2.206 ( 0.780 -1.385 -2.571) 3.022 2.206 ( -0.780 -1.385 2.571) 3.022 2.238 ( -0.539 -3.232 -1.235) 3.501 2.238 ( 0.539 -3.232 1.235) 3.501 2.266 ( 0.970 -1.400 -1.938) 2.580 2.266 ( -0.970 -1.400 1.938) 2.580 2.297 ( -1.537 0.222 -1.249) 1.993 2.297 ( 1.537 0.222 1.249) 1.993 2.329 ( 1.097 -1.419 -1.377) 2.261 2.329 ( -1.097 -1.419 1.377) 2.261 2.367 ( 0.375 1.295 -1.131) 1.760 2.367 ( -0.375 1.295 1.131) 1.760 2.399 ( -0.795 -1.220 -0.783) 1.653 2.399 ( 0.795 -1.220 0.783) 1.653 2.438 ( -1.858 -2.306 0.093) 2.963 2.438 ( 1.858 -2.306 -0.093) 2.963 2.474 ( -1.789 -0.843 -0.318) 2.003 2.474 ( 1.789 -0.843 0.318) 2.003 2.511 ( -1.595 0.654 -2.039) 2.670 2.511 ( 1.595 0.654 2.039) 2.670 2.520 ( 0.747 -0.770 -1.357) 1.730 2.520 ( -0.747 -0.770 1.357) 1.730 2.556 ( 0.090 -0.039 -1.882) 1.885 2.556 ( -0.090 -0.039 1.882) 1.885 2.593 ( 0.901 1.193 -1.581) 2.176 2.593 ( -0.901 1.193 1.581) 2.176 2.614 ( -0.912 0.213 -0.760) 1.206 2.614 ( 0.912 0.213 0.760) 1.206 2.634 ( -0.857 -1.263 -1.704) 2.288 2.634 ( 0.857 -1.263 1.704) 2.288 2.666 ( -0.724 -2.209 -1.611) 2.828 2.666 ( 0.724 -2.209 1.611) 2.828 2.690 ( 0.008 0.389 -1.026) 1.097 2.690 ( -0.008 0.389 1.026) 1.097 2.732 ( -0.263 -1.925 -1.138) 2.252 2.732 ( 0.263 -1.925 1.138) 2.252 2.735 ( 1.280 -1.585 -1.122) 2.325 2.735 ( -1.280 -1.585 1.122) 2.325 2.767 ( -0.645 -2.742 -0.445) 2.852 2.767 ( 0.645 -2.742 0.445) 2.852 2.786 ( -1.233 -0.201 -1.023) 1.615 2.786 ( 1.233 -0.201 1.023) 1.615 2.839 ( 0.583 1.614 -0.677) 1.844 2.839 ( -0.583 1.614 0.677) 1.844 2.890 ( -1.549 -0.721 -0.779) 1.878 2.890 ( 1.549 -0.721 0.779) 1.878 2.923 ( -1.163 0.535 -0.322) 1.320 2.923 ( 1.163 0.535 0.322) 1.320 2.946 ( -0.467 2.020 -0.990) 2.298 2.946 ( 0.467 2.020 0.990) 2.298 2.968 ( -0.269 1.840 -2.477) 3.097 2.968 ( 0.269 1.840 2.477) 3.097 2.998 ( -0.587 -0.352 -0.389) 0.787 2.998 ( 0.587 -0.352 0.389) 0.787 3.012 ( -0.730 -0.092 -1.943) 2.077 3.012 ( 0.730 -0.092 1.943) 2.077 3.069 ( 1.227 0.531 -2.020) 2.423 3.069 ( -1.227 0.531 2.020) 2.423 3.102 ( 0.502 2.324 -2.168) 3.217 3.102 ( -0.502 2.324 2.168) 3.217 3.164 ( -0.504 0.993 -2.603) 2.831 3.164 ( 0.504 0.993 2.603) 2.831 3.228 ( -0.172 0.289 -2.104) 2.131 3.228 ( 0.172 0.289 2.104) 2.131 3.290 ( 1.170 0.576 -3.961) 4.170 3.290 ( -1.170 0.576 3.961) 4.170 3.342 ( -0.353 0.777 -1.949) 2.128 3.342 ( 0.353 0.777 1.949) 2.128 3.359 ( -0.785 -0.664 -0.241) 1.056 3.359 ( 0.785 -0.664 0.241) 1.056 3.409 ( -1.489 1.246 -0.398) 1.982 3.409 ( 1.489 1.246 0.398) 1.982 3.430 ( -0.597 0.807 -0.538) 1.139 3.430 ( 0.597 0.807 0.538) 1.139 3.499 ( -0.588 0.701 -0.425) 1.009 3.499 ( 0.588 0.701 0.425) 1.009 3.507 ( -1.776 1.399 -1.094) 2.511 3.507 ( 1.776 1.399 1.094) 2.511 3.530 ( 0.506 1.225 -1.841) 2.269 3.530 ( -0.506 1.225 1.841) 2.269 3.575 ( -0.529 0.770 -1.932) 2.146 3.575 ( 0.529 0.770 1.932) 2.146 3.618 ( -0.838 -0.694 -1.983) 2.262 3.618 ( 0.838 -0.694 1.983) 2.262 3.633 ( 0.781 1.257 -1.407) 2.042 3.633 ( -0.781 1.257 1.407) 2.042 3.700 ( 0.458 2.954 -0.770) 3.087 3.700 ( -0.458 2.954 0.770) 3.087 3.751 ( 0.009 2.438 -1.139) 2.691 3.751 ( -0.009 2.438 1.139) 2.691 3.786 ( -1.264 3.021 -2.295) 3.999 3.786 ( 1.264 3.021 2.295) 3.999 3.840 ( -0.047 -0.338 -3.101) 3.119 3.840 ( 0.047 -0.338 3.101) 3.119 3.870 ( 1.774 -2.151 -1.396) 3.119 3.870 ( -1.774 -2.151 1.396) 3.119 3.920 ( -0.717 -1.042 -1.868) 2.255 3.920 ( 0.717 -1.042 1.868) 2.255 3.967 ( -0.975 -0.489 0.070) 1.093 3.967 ( 0.975 -0.489 -0.070) 1.093 3.992 ( -1.142 -0.745 -1.473) 2.007 3.992 ( 1.142 -0.745 1.473) 2.007 4.040 ( -0.816 -1.078 -0.359) 1.399 4.040 ( 0.816 -1.078 0.359) 1.399 4.102 ( -1.452 0.459 -0.270) 1.546 4.102 ( 1.452 0.459 0.270) 1.546 4.144 ( 2.171 0.543 -2.322) 3.224 4.144 ( -2.171 0.543 2.322) 3.224 4.159 ( -1.784 1.172 -0.294) 2.154 4.159 ( 1.784 1.172 0.294) 2.154 4.224 ( -0.751 0.024 -0.445) 0.873 4.224 ( 0.751 0.024 0.445) 0.873 4.293 ( -0.186 0.300 -0.611) 0.706 4.293 ( 0.186 0.300 0.611) 0.706 4.334 ( -0.720 -1.531 -1.775) 2.452 4.334 ( 0.720 -1.531 1.775) 2.452 4.363 ( -0.998 -1.321 -0.908) 1.888 4.363 ( 0.998 -1.321 0.908) 1.888 4.401 ( -2.629 1.132 -0.402) 2.890 4.401 ( 2.629 1.132 0.402) 2.890 4.432 ( -1.805 -0.752 -0.356) 1.987 4.432 ( 1.805 -0.752 0.356) 1.987 4.507 ( -3.806 -0.319 -0.280) 3.829 4.507 ( 3.806 -0.319 0.280) 3.829 4.554 ( -3.266 -0.145 -0.170) 3.273 4.554 ( 3.266 -0.145 0.170) 3.273 4.625 ( -0.223 -1.057 -2.075) 2.340 4.625 ( 0.223 -1.057 2.075) 2.340 4.682 ( 0.090 -0.458 -2.347) 2.393 4.682 ( -0.090 -0.458 2.347) 2.393 4.774 ( -1.419 -1.564 -1.323) 2.492 4.774 ( 1.419 -1.564 1.323) 2.492 5.548 ( 0.112 0.539 -0.500) 0.744 5.548 ( -0.112 0.539 0.500) 0.744 5.610 ( 0.552 0.017 -1.779) 1.863 5.610 ( -0.552 0.017 1.779) 1.863 5.844 ( -0.325 3.291 -0.398) 3.331 5.844 ( 0.325 3.291 0.398) 3.331 5.911 ( -0.010 4.448 -4.155) 6.087 5.911 ( 0.010 4.448 4.155) 6.087 6.182 ( -0.731 -1.159 -0.438) 1.438 6.182 ( 0.731 -1.159 0.438) 1.438 6.257 ( 0.881 -0.066 -1.726) 1.939 6.257 ( -0.881 -0.066 1.726) 1.939 6.328 ( -1.850 -0.768 -0.697) 2.121 6.328 ( 1.850 -0.768 0.697) 2.121 6.361 ( -1.577 -2.812 -0.595) 3.278 6.361 ( 1.577 -2.812 0.595) 3.278 6.711 ( -0.050 -0.785 -0.583) 0.979 6.711 ( 0.050 -0.785 0.583) 0.979 6.786 ( -0.197 -0.548 -2.426) 2.495 6.786 ( 0.197 -0.548 2.426) 2.495 ======================= Grid point 43 (17/24) ======================= q-point: ( 0.20 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 3.321 8.734 -7.056) 11.709 0.520 ( 2.244 6.429 8.801) 11.128 0.536 ( 6.254 10.393 -5.095) 13.157 0.605 ( 4.776 9.717 6.858) 12.817 0.763 ( 2.526 5.559 -7.783) 9.892 0.819 ( 0.244 0.399 4.662) 4.686 0.903 ( 0.064 -3.921 -3.950) 5.566 0.929 ( 1.055 -1.772 -1.998) 2.871 0.939 ( -0.546 -2.823 0.660) 2.950 0.984 ( 5.350 3.753 -2.557) 7.017 0.987 ( -1.958 -3.233 -2.411) 4.483 1.040 ( 0.719 2.363 -2.369) 3.422 1.072 ( -4.621 -0.936 0.639) 4.758 1.097 ( -1.373 1.027 0.944) 1.957 1.120 ( 2.687 2.466 0.620) 3.699 1.143 ( 5.326 2.020 5.754) 8.096 1.152 ( 1.512 0.261 0.714) 1.693 1.205 ( -4.835 -1.446 4.286) 6.621 1.242 ( 3.812 -1.105 -0.989) 4.090 1.264 ( -0.061 1.342 -0.221) 1.361 1.342 ( -6.379 0.191 1.900) 6.659 1.374 ( -4.046 -1.159 2.451) 4.870 1.399 ( -0.835 -0.394 -1.930) 2.140 1.422 ( 2.373 -0.675 0.491) 2.516 1.469 ( -1.905 2.121 1.499) 3.221 1.475 ( -0.173 -2.691 0.201) 2.704 1.521 ( 1.140 -0.013 -2.396) 2.653 1.526 ( -1.537 1.985 -2.060) 3.248 1.580 ( 1.807 -2.983 2.908) 4.540 1.598 ( 2.015 1.029 1.267) 2.593 1.648 ( 1.455 -0.662 -2.275) 2.781 1.666 ( -2.693 -3.880 1.696) 5.019 1.684 ( -0.051 2.361 -0.916) 2.533 1.714 ( 2.199 -1.265 -0.476) 2.581 1.733 ( -1.144 2.486 0.191) 2.743 1.787 ( 2.844 -0.523 0.415) 2.922 1.804 ( 1.306 -1.863 -1.293) 2.616 1.823 ( 1.373 -3.335 -1.866) 4.061 1.831 ( -1.038 -3.266 0.059) 3.427 1.851 ( 1.061 1.263 1.679) 2.354 1.886 ( 0.406 -1.386 -3.090) 3.411 1.914 ( 0.470 2.160 -3.631) 4.251 1.921 ( 1.073 2.304 -0.388) 2.571 1.971 ( 0.438 -0.177 1.397) 1.474 1.988 ( -0.058 -2.423 -1.019) 2.630 2.002 ( -1.181 -2.319 1.089) 2.821 2.013 ( -0.092 0.402 0.410) 0.581 2.039 ( -2.585 -3.799 -0.440) 4.616 2.086 ( -2.091 3.571 0.887) 4.232 2.103 ( -3.029 -0.822 -0.741) 3.224 2.114 ( -2.335 -3.654 0.511) 4.366 2.155 ( -0.622 2.084 0.836) 2.330 2.180 ( -2.528 -1.724 2.100) 3.711 2.205 ( -0.742 -0.698 -0.311) 1.065 2.214 ( -2.791 -1.891 0.752) 3.454 2.230 ( -1.612 -0.203 -0.368) 1.666 2.252 ( 0.346 -1.535 0.524) 1.658 2.276 ( 0.445 -1.013 -0.275) 1.140 2.301 ( 0.908 -2.347 -0.343) 2.540 2.312 ( -1.419 0.047 0.569) 1.530 2.325 ( -0.649 -0.328 -0.400) 0.830 2.343 ( 1.339 -1.034 -0.697) 1.829 2.370 ( -0.781 -1.765 0.099) 1.933 2.382 ( -0.788 -0.578 1.924) 2.157 2.397 ( -0.673 0.014 -0.688) 0.963 2.405 ( -1.083 -0.123 0.101) 1.094 2.429 ( 0.658 -0.139 0.118) 0.683 2.448 ( 0.727 -1.437 -1.270) 2.051 2.461 ( 0.450 -0.290 0.053) 0.538 2.476 ( -0.743 -1.797 -0.072) 1.946 2.495 ( -1.550 -0.599 -0.459) 1.724 2.499 ( 0.622 -1.527 -0.257) 1.669 2.537 ( 1.153 0.847 -1.156) 1.839 2.553 ( 1.298 -1.680 1.344) 2.512 2.554 ( 1.124 -0.367 0.037) 1.183 2.570 ( 0.313 0.568 1.509) 1.643 2.575 ( -0.863 -0.397 -1.843) 2.074 2.579 ( 0.280 1.191 -0.209) 1.241 2.596 ( 1.249 -0.055 -0.852) 1.513 2.620 ( -1.645 0.075 0.247) 1.665 2.632 ( 1.287 -1.891 -0.221) 2.298 2.646 ( 0.725 0.274 0.768) 1.091 2.661 ( 0.467 -0.744 0.031) 0.879 2.679 ( -0.002 -0.802 0.941) 1.236 2.680 ( -1.250 -0.403 -0.711) 1.493 2.708 ( 0.086 0.069 -0.823) 0.830 2.712 ( 1.055 -2.525 1.139) 2.964 2.740 ( 1.375 -3.036 -0.057) 3.333 2.742 ( 0.331 -2.785 0.186) 2.811 2.751 ( 0.860 0.662 0.184) 1.101 2.762 ( -0.172 -1.294 1.412) 1.923 2.780 ( 1.860 -2.141 1.170) 3.068 2.788 ( 1.477 -2.186 -0.454) 2.677 2.827 ( -0.948 -0.225 -0.061) 0.976 2.831 ( -0.129 0.421 0.500) 0.666 2.860 ( 2.503 -2.016 -0.432) 3.243 2.868 ( 0.989 -0.340 -1.836) 2.113 2.881 ( -2.928 -2.547 1.335) 4.104 2.909 ( 0.581 0.136 0.184) 0.624 2.921 ( -0.969 1.585 -0.745) 2.002 2.924 ( -1.694 1.084 -1.102) 2.293 2.947 ( -0.778 0.038 -1.128) 1.371 2.949 ( -0.951 1.373 -0.156) 1.678 2.976 ( 1.333 1.498 0.421) 2.049 2.996 ( -0.469 0.698 0.662) 1.070 3.008 ( 0.702 -0.048 2.150) 2.263 3.038 ( 1.720 1.035 1.298) 2.391 3.052 ( 1.808 0.932 0.240) 2.048 3.062 ( -0.855 0.296 -0.082) 0.908 3.077 ( 0.107 -0.564 -2.687) 2.748 3.104 ( 0.445 0.378 0.874) 1.051 3.109 ( 0.957 2.712 -0.755) 2.973 3.145 ( -0.004 0.379 0.752) 0.843 3.182 ( -0.000 0.003 -0.882) 0.882 3.218 ( 0.367 1.449 -0.466) 1.565 3.246 ( -0.602 0.892 0.218) 1.098 3.258 ( -3.406 -0.825 1.853) 3.964 3.277 ( 0.670 1.185 -1.000) 1.689 3.310 ( -1.693 1.344 -1.570) 2.671 3.323 ( -0.445 0.673 1.073) 1.343 3.354 ( 1.031 -0.655 0.655) 1.386 3.383 ( 1.071 2.195 -1.164) 2.705 3.401 ( -0.533 2.579 -1.046) 2.834 3.423 ( -0.829 2.191 0.172) 2.349 3.432 ( -0.934 1.855 -1.018) 2.313 3.447 ( -2.516 0.293 1.150) 2.782 3.455 ( -2.518 -0.163 0.629) 2.600 3.478 ( -0.040 1.147 -0.502) 1.253 3.492 ( 1.403 -0.735 -0.096) 1.587 3.521 ( 0.570 0.640 0.288) 0.904 3.536 ( 0.350 1.713 1.021) 2.025 3.551 ( 0.987 1.220 -0.968) 1.843 3.568 ( -0.222 0.824 -0.328) 0.914 3.587 ( 1.051 1.697 0.494) 2.056 3.630 ( 2.363 0.427 2.065) 3.167 3.640 ( 1.331 2.869 1.109) 3.352 3.650 ( 2.369 -0.165 0.085) 2.377 3.670 ( 0.489 2.809 -0.017) 2.851 3.693 ( 1.124 2.196 -1.503) 2.889 3.717 ( 1.113 0.575 0.980) 1.591 3.749 ( -0.097 2.481 -0.840) 2.621 3.752 ( 0.232 1.615 -0.536) 1.717 3.777 ( 0.956 3.349 1.037) 3.634 3.788 ( -1.322 1.799 -0.287) 2.251 3.829 ( -0.460 -1.911 -0.309) 1.990 3.852 ( -1.035 0.075 2.209) 2.440 3.866 ( 0.330 0.212 -0.091) 0.403 3.879 ( -1.758 0.976 -1.728) 2.651 3.901 ( 1.644 -2.064 -2.531) 3.656 3.926 ( -1.166 -1.475 0.534) 1.954 3.940 ( -2.103 0.643 1.394) 2.604 3.961 ( 0.196 -1.990 0.351) 2.030 3.980 ( 0.225 0.571 -0.954) 1.134 4.003 ( -0.337 -0.192 0.040) 0.390 4.029 ( -1.679 -0.011 0.724) 1.828 4.041 ( -0.573 -0.981 -2.121) 2.406 4.082 ( -0.880 1.024 -0.486) 1.435 4.100 ( -1.129 -0.096 -0.384) 1.196 4.117 ( 1.095 -1.375 3.459) 3.880 4.139 ( 0.209 0.392 0.273) 0.521 4.163 ( -0.333 0.505 -0.244) 0.652 4.203 ( 0.653 0.743 0.716) 1.221 4.215 ( 0.976 -0.928 -1.428) 1.963 4.244 ( 1.569 0.211 1.271) 2.031 4.277 ( -2.722 0.508 -0.731) 2.864 4.285 ( -1.435 -0.063 -1.402) 2.007 4.292 ( -0.610 0.123 -0.039) 0.623 4.327 ( -0.285 -0.195 1.993) 2.023 4.358 ( 0.777 -1.896 -0.656) 2.151 4.374 ( -1.099 -0.833 -0.911) 1.653 4.401 ( -1.314 -0.460 -1.495) 2.043 4.413 ( 2.663 -2.035 -0.035) 3.351 4.439 ( 1.424 -0.776 1.505) 2.212 4.488 ( 2.022 -0.857 0.234) 2.208 4.503 ( 2.764 -0.771 0.695) 2.953 4.517 ( 0.949 -1.640 -0.752) 2.039 4.576 ( 3.176 -0.328 -1.120) 3.384 4.599 ( 1.437 1.050 -1.973) 2.657 4.627 ( 1.177 -1.060 0.598) 1.693 4.645 ( 0.915 -0.715 1.473) 1.876 4.673 ( -0.104 -0.662 -1.580) 1.716 4.688 ( -0.482 -0.944 2.808) 3.002 4.745 ( -1.245 -0.113 -1.332) 1.827 4.797 ( -0.309 -3.737 0.724) 3.818 5.550 ( 0.243 0.394 -0.059) 0.466 5.552 ( 0.288 0.410 0.012) 0.501 5.603 ( -0.763 -0.067 1.572) 1.749 5.607 ( -0.020 0.097 -1.564) 1.567 5.839 ( -0.064 3.189 0.094) 3.191 5.852 ( 0.224 3.145 0.793) 3.251 5.882 ( -0.921 4.600 -2.222) 5.191 5.914 ( -1.272 4.149 1.918) 4.745 6.160 ( -0.887 -0.808 -0.726) 1.402 6.182 ( -1.069 -0.991 0.313) 1.491 6.246 ( -1.246 -0.200 2.161) 2.503 6.260 ( -0.316 -0.082 -1.001) 1.053 6.282 ( -1.268 0.807 -1.292) 1.982 6.292 ( -1.047 0.410 -0.188) 1.139 6.399 ( 2.437 -3.713 0.100) 4.442 6.422 ( 2.474 -4.094 0.088) 4.784 6.703 ( -0.424 -0.405 -0.469) 0.751 6.709 ( -0.430 -0.590 0.207) 0.758 6.763 ( -1.038 0.195 -1.119) 1.538 6.780 ( -1.408 -0.043 1.096) 1.785 ======================= Grid point 44 (18/24) ======================= q-point: ( 0.40 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 8.988 0.882 3.578) 9.714 0.622 ( 3.481 0.791 0.352) 3.587 0.673 ( 9.484 6.482 0.681) 11.508 0.715 ( 6.645 3.638 0.938) 7.633 0.776 ( 1.436 -1.587 -3.134) 3.795 0.824 ( -2.787 2.487 1.077) 3.887 0.830 ( -1.351 -0.847 -3.542) 3.884 0.872 ( -5.630 2.039 -0.635) 6.021 0.916 ( -6.548 -0.974 4.429) 7.965 0.931 ( -6.581 1.586 -2.467) 7.205 0.975 ( 1.907 -2.264 1.972) 3.557 1.033 ( -1.780 0.333 -1.514) 2.361 1.060 ( 3.177 -0.167 -5.464) 6.323 1.082 ( 0.379 -1.927 0.083) 1.966 1.116 ( -1.667 -4.440 1.414) 4.949 1.130 ( -1.669 0.029 -1.287) 2.108 1.170 ( -1.662 -2.804 1.278) 3.501 1.185 ( -6.345 -1.971 3.032) 7.303 1.276 ( 5.686 0.666 -1.640) 5.956 1.317 ( -0.852 0.111 -0.563) 1.027 1.330 ( 6.463 2.473 -6.717) 9.643 1.371 ( 1.221 1.474 -1.561) 2.469 1.384 ( -1.797 -0.003 2.148) 2.801 1.430 ( 1.687 0.196 6.502) 6.720 1.478 ( 1.498 2.131 5.732) 6.296 1.495 ( 3.031 -0.388 -2.651) 4.045 1.541 ( 2.685 -1.513 2.364) 3.884 1.587 ( 2.785 2.201 -0.270) 3.560 1.606 ( -3.281 -0.224 -0.823) 3.390 1.625 ( -0.031 1.094 -0.409) 1.168 1.650 ( -0.107 -1.425 3.959) 4.209 1.677 ( 2.989 -0.501 0.029) 3.031 1.684 ( 1.243 0.776 -0.641) 1.599 1.710 ( -1.930 1.100 -1.150) 2.501 1.729 ( 2.264 -1.346 1.813) 3.197 1.783 ( -2.641 0.870 -0.381) 2.807 1.797 ( -3.626 -1.271 -1.308) 4.059 1.805 ( -0.382 -0.572 -1.590) 1.732 1.854 ( 0.485 -1.267 -1.975) 2.396 1.871 ( 1.851 -0.949 0.487) 2.137 1.895 ( 3.690 -2.007 -3.009) 5.167 1.906 ( 1.695 -0.673 0.334) 1.854 1.926 ( 0.306 -0.475 0.558) 0.794 1.956 ( -1.656 0.356 0.322) 1.725 1.960 ( -3.221 -0.582 0.488) 3.310 1.987 ( 0.214 -0.839 -0.259) 0.904 2.002 ( -2.973 -3.417 -0.212) 4.534 2.016 ( -4.074 0.612 0.296) 4.131 2.026 ( 0.447 0.260 0.043) 0.519 2.060 ( -2.498 3.991 -0.063) 4.709 2.116 ( 2.102 0.791 -3.221) 3.927 2.143 ( -1.375 -1.097 -1.116) 2.084 2.148 ( -0.377 1.178 -0.768) 1.456 2.171 ( -3.129 -1.151 2.079) 3.929 2.199 ( 1.515 3.346 2.072) 4.217 2.229 ( -1.230 -0.012 0.300) 1.266 2.236 ( -1.325 0.293 2.018) 2.432 2.252 ( -0.260 1.146 -0.071) 1.177 2.277 ( -1.525 -0.029 -0.467) 1.595 2.295 ( -2.150 -0.112 0.481) 2.206 2.311 ( -0.463 0.213 -0.750) 0.907 2.330 ( 0.901 -0.470 -1.268) 1.625 2.348 ( -0.428 -2.224 -0.926) 2.447 2.373 ( -1.786 -1.314 2.073) 3.035 2.382 ( -1.023 0.513 2.466) 2.719 2.401 ( -0.897 1.301 -1.205) 1.987 2.417 ( 1.461 0.826 1.361) 2.161 2.446 ( -0.435 0.268 -0.473) 0.696 2.466 ( -0.197 -1.292 -0.717) 1.491 2.478 ( 0.724 -2.301 -1.808) 3.015 2.497 ( -1.187 -2.265 -0.127) 2.560 2.511 ( -3.131 0.292 -2.253) 3.869 2.521 ( 2.074 -1.947 0.005) 2.845 2.536 ( -0.186 -1.622 0.081) 1.634 2.575 ( 1.053 -0.754 0.533) 1.401 2.585 ( 0.621 -1.132 0.779) 1.508 2.596 ( 3.095 -0.855 -1.453) 3.525 2.610 ( 1.876 -0.415 0.395) 1.961 2.619 ( 1.076 -2.373 0.825) 2.733 2.631 ( 0.207 -1.339 1.489) 2.013 2.660 ( 0.289 -1.168 -0.139) 1.211 2.666 ( 2.444 -2.379 -1.617) 3.775 2.671 ( 0.544 -1.783 0.556) 1.946 2.685 ( 1.330 -0.387 1.107) 1.773 2.692 ( 0.739 -1.375 0.446) 1.624 2.711 ( 1.133 -1.627 -0.258) 1.999 2.722 ( -1.271 0.597 0.309) 1.438 2.750 ( 0.405 -2.320 0.860) 2.507 2.759 ( -1.610 -1.558 0.264) 2.256 2.762 ( -0.789 -0.984 -0.444) 1.337 2.772 ( 1.350 -2.228 0.326) 2.625 2.782 ( -0.932 -1.998 -0.705) 2.314 2.800 ( 0.732 -1.178 0.951) 1.682 2.823 ( 0.413 -1.242 0.400) 1.369 2.831 ( 0.600 0.305 -1.448) 1.597 2.849 ( -0.388 0.279 2.121) 2.175 2.860 ( -0.737 -1.106 -1.626) 2.100 2.879 ( -0.660 -0.651 -2.471) 2.640 2.901 ( 0.772 -0.100 0.445) 0.896 2.914 ( -0.555 0.793 -0.779) 1.242 2.925 ( -0.160 -0.692 0.586) 0.921 2.934 ( -1.068 -0.245 0.832) 1.377 2.946 ( 1.009 0.155 0.468) 1.123 2.979 ( -1.483 -0.406 0.009) 1.538 2.999 ( 0.224 0.871 0.763) 1.179 3.010 ( 0.109 -1.950 0.215) 1.965 3.038 ( 0.357 1.844 0.559) 1.960 3.046 ( -0.200 -0.577 -0.482) 0.778 3.058 ( -0.612 1.252 -0.527) 1.490 3.081 ( 0.656 -0.400 0.290) 0.821 3.118 ( 0.031 -0.488 -0.565) 0.747 3.131 ( -2.492 -0.646 -1.045) 2.779 3.157 ( 2.227 1.094 0.589) 2.551 3.190 ( 0.476 2.552 -0.728) 2.697 3.202 ( 2.128 -0.704 0.037) 2.242 3.237 ( 1.407 2.048 0.417) 2.519 3.247 ( 1.283 0.790 1.062) 1.843 3.275 ( -1.642 2.509 -0.941) 3.142 3.305 ( -2.579 0.105 0.144) 2.585 3.330 ( -3.885 0.284 0.141) 3.898 3.339 ( 0.284 1.803 0.782) 1.986 3.357 ( -0.170 0.541 -1.156) 1.288 3.384 ( -0.164 1.899 -0.685) 2.025 3.397 ( 0.291 1.964 -0.548) 2.059 3.417 ( 0.334 3.272 0.376) 3.310 3.433 ( -1.199 -0.057 1.503) 1.924 3.437 ( 0.625 2.294 0.275) 2.394 3.474 ( -1.883 1.515 -1.264) 2.727 3.502 ( 1.381 1.600 0.728) 2.236 3.525 ( -0.646 0.632 -1.151) 1.464 3.555 ( 0.884 0.540 -0.657) 1.227 3.558 ( 0.186 0.864 1.029) 1.356 3.597 ( 2.646 0.833 0.100) 2.776 3.613 ( 1.523 1.507 1.346) 2.531 3.636 ( -1.138 2.371 0.790) 2.746 3.652 ( -1.187 2.738 -0.518) 3.029 3.692 ( 1.745 4.006 0.875) 4.456 3.710 ( 2.120 2.593 0.322) 3.365 3.713 ( 1.064 1.122 0.113) 1.551 3.731 ( 0.424 0.907 -0.738) 1.244 3.746 ( 0.494 1.092 -0.490) 1.295 3.756 ( -0.167 0.666 -0.534) 0.870 3.782 ( 1.086 0.204 1.083) 1.547 3.799 ( -0.997 0.964 -0.131) 1.393 3.802 ( 0.600 2.337 -1.228) 2.707 3.827 ( -1.829 0.965 2.360) 3.138 3.854 ( -0.785 0.485 -0.101) 0.928 3.876 ( 0.143 -0.088 -0.286) 0.332 3.886 ( -1.399 -0.365 -2.819) 3.168 3.896 ( -1.056 -1.210 0.239) 1.624 3.924 ( -0.143 1.061 1.116) 1.547 3.951 ( -2.601 2.230 -0.981) 3.564 3.982 ( 1.111 -2.534 1.126) 2.987 3.996 ( 0.412 -1.785 -0.779) 1.991 4.021 ( 0.538 -1.138 0.493) 1.352 4.048 ( -1.604 -0.542 -0.358) 1.731 4.065 ( 2.020 -0.814 -1.250) 2.511 4.088 ( -0.385 -0.837 -0.655) 1.130 4.137 ( 0.251 0.851 1.761) 1.972 4.149 ( 0.147 -0.989 0.737) 1.242 4.166 ( 0.311 0.310 1.044) 1.133 4.193 ( -1.984 1.199 -0.656) 2.409 4.223 ( 1.127 -0.294 0.078) 1.167 4.248 ( -0.741 -1.044 -1.766) 2.181 4.257 ( 0.200 -1.389 0.958) 1.699 4.275 ( -0.994 -1.261 -0.070) 1.608 4.288 ( 1.619 0.370 -0.167) 1.669 4.322 ( -1.869 0.359 0.192) 1.913 4.350 ( 0.239 -1.549 0.936) 1.825 4.364 ( -0.403 -0.830 -1.202) 1.515 4.418 ( 3.002 -1.409 1.311) 3.566 4.458 ( 1.626 -2.080 -0.493) 2.686 4.464 ( 0.015 -1.723 1.518) 2.297 4.477 ( -1.187 -1.903 -2.435) 3.310 4.548 ( 1.333 -2.805 -0.406) 3.132 4.552 ( 1.229 -3.403 0.433) 3.644 4.603 ( 1.755 1.910 -0.899) 2.746 4.627 ( 0.546 0.470 -0.808) 1.082 4.644 ( 0.891 0.011 0.637) 1.095 4.668 ( -0.379 0.596 1.026) 1.246 4.679 ( 1.719 -0.356 -0.225) 1.770 4.687 ( 0.295 -1.824 1.243) 2.227 4.718 ( -0.684 0.311 -0.901) 1.173 4.759 ( -3.591 -2.567 -0.065) 4.414 5.554 ( 0.133 0.265 0.114) 0.318 5.555 ( 0.065 0.262 -0.141) 0.305 5.599 ( -0.284 -0.281 1.341) 1.399 5.601 ( 0.083 -0.141 -1.295) 1.305 5.843 ( 0.379 3.030 0.286) 3.067 5.852 ( -0.431 3.114 -0.053) 3.144 5.873 ( 0.713 3.950 -0.872) 4.108 5.892 ( -1.543 3.849 0.776) 4.219 6.151 ( 0.133 -0.601 -0.592) 0.854 6.160 ( -1.142 -0.660 0.556) 1.431 6.236 ( -0.607 0.487 1.828) 1.987 6.241 ( -0.481 0.617 -1.614) 1.793 6.280 ( 0.481 0.517 0.194) 0.732 6.287 ( -0.027 0.126 -0.642) 0.655 6.429 ( 1.257 -3.668 -0.453) 3.904 6.441 ( -0.233 -4.185 0.625) 4.238 6.697 ( -0.090 0.009 -0.102) 0.136 6.700 ( -0.427 -0.132 -0.102) 0.459 6.751 ( -0.026 0.280 0.147) 0.317 6.760 ( -0.857 0.265 -0.091) 0.901 ======================= Grid point 47 (19/24) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 2.437 5.661 -5.992) 8.596 0.654 ( -2.437 5.661 5.992) 8.596 0.715 ( -2.884 7.975 -11.147) 14.006 0.715 ( 2.884 7.975 11.147) 14.006 0.742 ( 0.540 -5.096 -0.375) 5.138 0.742 ( -0.540 -5.096 0.375) 5.138 0.851 ( -0.714 -6.467 -1.782) 6.746 0.851 ( 0.714 -6.467 1.782) 6.746 0.962 ( -1.243 -1.913 -1.948) 3.000 0.962 ( 1.243 -1.913 1.948) 3.000 1.028 ( -1.748 2.835 -1.096) 3.506 1.028 ( 1.748 2.835 1.096) 3.506 1.111 ( -1.449 1.676 -1.750) 2.824 1.111 ( 1.449 1.676 1.750) 2.824 1.171 ( -1.338 6.068 -0.859) 6.273 1.171 ( 1.338 6.068 0.859) 6.273 1.231 ( -0.939 4.765 -2.338) 5.390 1.231 ( 0.939 4.765 2.338) 5.390 1.284 ( -0.043 1.603 -4.987) 5.239 1.284 ( 0.043 1.603 4.987) 5.239 1.354 ( -2.515 1.385 -2.261) 3.654 1.354 ( 2.515 1.385 2.261) 3.654 1.434 ( -1.356 -2.603 -4.889) 5.702 1.434 ( 1.356 -2.603 4.889) 5.702 1.465 ( -0.960 -0.621 -4.251) 4.402 1.465 ( 0.960 -0.621 4.251) 4.402 1.521 ( -1.386 0.284 -3.431) 3.711 1.521 ( 1.386 0.284 3.431) 3.711 1.581 ( -0.376 0.425 -2.023) 2.101 1.581 ( 0.376 0.425 2.023) 2.101 1.633 ( -0.016 -0.843 -1.407) 1.640 1.633 ( 0.016 -0.843 1.407) 1.640 1.699 ( -1.530 1.572 -0.747) 2.318 1.699 ( 1.530 1.572 0.747) 2.318 1.723 ( -3.271 -0.224 -0.289) 3.292 1.723 ( 3.271 -0.224 0.289) 3.292 1.799 ( -2.599 2.290 -1.386) 3.731 1.799 ( 2.599 2.290 1.386) 3.731 1.844 ( -3.025 -2.394 -0.816) 3.943 1.844 ( 3.025 -2.394 0.816) 3.943 1.901 ( -0.586 2.346 -3.487) 4.243 1.901 ( 0.586 2.346 3.487) 4.243 1.945 ( -0.761 -1.175 -0.452) 1.471 1.945 ( 0.761 -1.175 0.452) 1.471 1.974 ( -3.078 -3.065 -0.761) 4.409 1.974 ( 3.078 -3.065 0.761) 4.409 2.028 ( -1.151 1.687 -0.212) 2.053 2.028 ( 1.151 1.687 0.212) 2.053 2.086 ( -3.675 -2.084 -1.285) 4.416 2.086 ( 3.675 -2.084 1.285) 4.416 2.122 ( -0.868 -1.118 -0.142) 1.422 2.122 ( 0.868 -1.118 0.142) 1.422 2.167 ( -2.586 -2.270 -1.008) 3.586 2.167 ( 2.586 -2.270 1.008) 3.586 2.186 ( 2.377 -1.554 -1.640) 3.279 2.186 ( -2.377 -1.554 1.640) 3.279 2.248 ( -1.022 -0.107 -1.312) 1.666 2.248 ( 1.022 -0.107 1.312) 1.666 2.285 ( -0.127 -1.647 -2.087) 2.662 2.285 ( 0.127 -1.647 2.087) 2.662 2.314 ( -1.361 -3.188 -0.639) 3.524 2.314 ( 1.361 -3.188 0.639) 3.524 2.341 ( -0.359 -0.255 -1.717) 1.772 2.341 ( 0.359 -0.255 1.717) 1.772 2.380 ( 1.238 -2.458 -1.239) 3.019 2.380 ( -1.238 -2.458 1.239) 3.019 2.410 ( 0.433 1.196 -3.631) 3.847 2.410 ( -0.433 1.196 3.631) 3.847 2.420 ( 0.159 -2.275 -1.206) 2.580 2.420 ( -0.159 -2.275 1.206) 2.580 2.497 ( -0.779 -1.395 -2.052) 2.600 2.497 ( 0.779 -1.395 2.052) 2.600 2.539 ( -0.376 0.231 -0.216) 0.491 2.539 ( 0.376 0.231 0.216) 0.491 2.547 ( -0.315 -0.579 -2.074) 2.176 2.547 ( 0.315 -0.579 2.074) 2.176 2.595 ( -2.115 -0.888 -2.634) 3.493 2.595 ( 2.115 -0.888 2.634) 3.493 2.605 ( -1.145 -0.424 -0.570) 1.348 2.605 ( 1.145 -0.424 0.570) 1.348 2.630 ( -0.421 0.945 -0.813) 1.316 2.630 ( 0.421 0.945 0.813) 1.316 2.642 ( 1.672 -0.367 -0.966) 1.966 2.642 ( -1.672 -0.367 0.966) 1.966 2.666 ( 0.449 -2.062 -0.494) 2.167 2.666 ( -0.449 -2.062 0.494) 2.167 2.694 ( 0.147 0.771 -0.435) 0.897 2.694 ( -0.147 0.771 0.435) 0.897 2.727 ( -1.129 -0.105 -0.203) 1.152 2.727 ( 1.129 -0.105 0.203) 1.152 2.755 ( 0.113 0.450 -0.814) 0.937 2.755 ( -0.113 0.450 0.814) 0.937 2.805 ( -2.016 1.676 -0.100) 2.623 2.805 ( 2.016 1.676 0.100) 2.623 2.828 ( -0.767 -1.579 -2.052) 2.701 2.828 ( 0.767 -1.579 2.052) 2.701 2.899 ( 0.026 -1.326 -3.219) 3.482 2.899 ( -0.026 -1.326 3.219) 3.482 2.927 ( -0.967 1.333 -0.727) 1.800 2.927 ( 0.967 1.333 0.727) 1.800 2.959 ( -0.260 -0.517 -0.649) 0.869 2.959 ( 0.260 -0.517 0.649) 0.869 2.975 ( 0.325 -0.480 -0.763) 0.958 2.975 ( -0.325 -0.480 0.763) 0.958 3.008 ( -0.383 0.255 -0.793) 0.917 3.008 ( 0.383 0.255 0.793) 0.917 3.032 ( -1.586 2.219 -0.195) 2.735 3.032 ( 1.586 2.219 0.195) 2.735 3.067 ( -0.385 -0.904 -0.697) 1.205 3.067 ( 0.385 -0.904 0.697) 1.205 3.106 ( 1.817 -1.400 -2.401) 3.320 3.106 ( -1.817 -1.400 2.401) 3.320 3.190 ( -1.785 0.829 -0.664) 2.077 3.190 ( 1.785 0.829 0.664) 2.077 3.230 ( -2.015 0.475 -0.844) 2.236 3.230 ( 2.015 0.475 0.844) 2.236 3.299 ( 0.890 0.019 -2.577) 2.727 3.299 ( -0.890 0.019 2.577) 2.727 3.348 ( -1.545 -0.176 -1.526) 2.179 3.348 ( 1.545 -0.176 1.526) 2.179 3.372 ( -0.724 1.637 -1.470) 2.316 3.372 ( 0.724 1.637 1.470) 2.316 3.409 ( 0.065 0.038 -0.807) 0.811 3.409 ( -0.065 0.038 0.807) 0.811 3.452 ( 0.119 0.619 -0.690) 0.935 3.452 ( -0.119 0.619 0.690) 0.935 3.513 ( -0.859 0.149 -0.339) 0.935 3.513 ( 0.859 0.149 0.339) 0.935 3.534 ( 1.156 0.658 -2.220) 2.588 3.534 ( -1.156 0.658 2.220) 2.588 3.561 ( -0.387 1.120 -1.612) 2.001 3.561 ( 0.387 1.120 1.612) 2.001 3.597 ( 2.586 0.343 -2.485) 3.603 3.597 ( -2.586 0.343 2.485) 3.603 3.618 ( 0.576 2.989 -0.829) 3.155 3.618 ( -0.576 2.989 0.829) 3.155 3.683 ( 0.939 2.687 -1.409) 3.176 3.683 ( -0.939 2.687 1.409) 3.176 3.737 ( 0.008 -0.928 -0.733) 1.183 3.737 ( -0.008 -0.928 0.733) 1.183 3.775 ( -1.117 -0.248 -0.998) 1.518 3.775 ( 1.117 -0.248 0.998) 1.518 3.804 ( -0.325 -0.745 -1.348) 1.574 3.804 ( 0.325 -0.745 1.348) 1.574 3.848 ( -1.754 1.203 -0.321) 2.151 3.848 ( 1.754 1.203 0.321) 2.151 3.869 ( -1.761 2.387 -1.214) 3.205 3.869 ( 1.761 2.387 1.214) 3.205 3.922 ( 0.159 0.684 -2.256) 2.363 3.922 ( -0.159 0.684 2.256) 2.363 3.969 ( 0.626 0.736 -2.194) 2.398 3.969 ( -0.626 0.736 2.194) 2.398 3.985 ( 0.168 0.195 -1.140) 1.168 3.985 ( -0.168 0.195 1.140) 1.168 4.027 ( 0.140 0.110 -1.532) 1.543 4.027 ( -0.140 0.110 1.532) 1.543 4.102 ( -0.292 -0.331 -1.370) 1.440 4.102 ( 0.292 -0.331 1.370) 1.440 4.145 ( 1.032 -0.243 -2.885) 3.073 4.145 ( -1.032 -0.243 2.885) 3.073 4.170 ( -1.094 0.134 -0.548) 1.231 4.170 ( 1.094 0.134 0.548) 1.231 4.229 ( -1.323 0.475 -0.874) 1.655 4.229 ( 1.323 0.475 0.874) 1.655 4.285 ( -0.706 -1.664 -2.520) 3.101 4.285 ( 0.706 -1.664 2.520) 3.101 4.301 ( -0.830 -1.387 -0.978) 1.889 4.301 ( 0.830 -1.387 0.978) 1.889 4.338 ( -0.609 -0.493 -1.376) 1.583 4.338 ( 0.609 -0.493 1.376) 1.583 4.392 ( -0.231 -2.368 -1.449) 2.786 4.392 ( 0.231 -2.368 1.449) 2.786 4.448 ( -1.251 2.251 -0.595) 2.644 4.448 ( 1.251 2.251 0.595) 2.644 4.512 ( -2.476 0.139 -0.443) 2.519 4.512 ( 2.476 0.139 0.443) 2.519 4.549 ( -3.317 0.408 -0.673) 3.409 4.549 ( 3.317 0.408 0.673) 3.409 4.618 ( -0.344 0.021 -1.301) 1.346 4.618 ( 0.344 0.021 1.301) 1.346 4.665 ( 0.330 -0.755 -0.777) 1.132 4.665 ( -0.330 -0.755 0.777) 1.132 4.734 ( -0.302 -2.364 -0.660) 2.473 4.734 ( 0.302 -2.364 0.660) 2.473 5.563 ( 0.165 0.920 -0.554) 1.087 5.563 ( -0.165 0.920 0.554) 1.087 5.602 ( 0.247 -0.727 -0.732) 1.061 5.602 ( -0.247 -0.727 0.732) 1.061 5.921 ( -0.203 3.565 -0.198) 3.576 5.921 ( 0.203 3.565 0.198) 3.576 5.970 ( 0.086 1.507 -2.611) 3.016 5.970 ( -0.086 1.507 2.611) 3.016 6.151 ( -0.306 -1.562 -0.444) 1.652 6.151 ( 0.306 -1.562 0.444) 1.652 6.254 ( 0.593 -0.007 -1.146) 1.290 6.254 ( -0.593 -0.007 1.146) 1.290 6.313 ( -1.237 -0.370 -0.002) 1.291 6.313 ( 1.237 -0.370 0.002) 1.291 6.329 ( -1.530 -0.935 -0.402) 1.838 6.329 ( 1.530 -0.935 0.402) 1.838 6.710 ( 0.203 0.549 -0.599) 0.838 6.710 ( -0.203 0.549 0.599) 0.838 6.764 ( 0.031 -1.299 -1.048) 1.669 6.764 ( -0.031 -1.299 1.048) 1.669 ======================= Grid point 49 (20/24) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -2.735 6.461 1.717) 7.223 0.642 ( 0.083 4.151 0.064) 4.152 0.696 ( 1.201 1.532 -4.793) 5.173 0.738 ( -1.222 -2.102 -0.776) 2.552 0.753 ( 1.451 -4.950 1.001) 5.254 0.817 ( 2.601 4.524 6.819) 8.587 0.828 ( 0.286 -3.088 -4.131) 5.166 0.878 ( -0.268 -2.541 -1.206) 2.825 0.911 ( -2.814 -3.036 0.043) 4.140 0.977 ( -2.597 6.524 0.597) 7.047 0.998 ( 1.475 -0.425 2.031) 2.546 1.079 ( -1.721 2.165 -1.897) 3.353 1.090 ( 3.283 -0.201 1.445) 3.593 1.106 ( -1.414 4.601 0.058) 4.814 1.146 ( 1.036 1.889 -2.290) 3.144 1.159 ( -2.500 0.606 3.023) 3.970 1.197 ( -5.901 0.975 -2.568) 6.509 1.248 ( -0.104 0.697 -0.412) 0.816 1.283 ( 1.360 1.674 0.009) 2.157 1.300 ( 4.888 4.943 -2.767) 7.482 1.346 ( -3.211 -0.189 -1.833) 3.703 1.353 ( 0.305 -1.014 0.955) 1.426 1.406 ( -1.406 0.240 0.462) 1.500 1.444 ( -0.516 2.585 -0.940) 2.799 1.488 ( 3.237 1.163 1.106) 3.613 1.501 ( -0.572 -2.231 2.400) 3.326 1.530 ( -0.334 -0.237 1.918) 1.961 1.560 ( 1.590 1.930 3.335) 4.168 1.567 ( -1.538 0.443 0.541) 1.689 1.577 ( 3.085 2.891 -1.572) 4.511 1.624 ( -1.413 0.971 1.639) 2.372 1.635 ( 3.203 0.257 0.231) 3.222 1.667 ( 0.137 -1.165 -1.568) 1.959 1.700 ( 0.251 -2.933 0.478) 2.983 1.724 ( 0.571 -1.072 0.342) 1.262 1.763 ( 0.536 0.541 0.731) 1.056 1.783 ( -0.831 0.460 -2.526) 2.699 1.800 ( -2.840 -0.895 -3.015) 4.237 1.816 ( 2.138 0.552 -1.276) 2.550 1.840 ( -0.800 -0.000 0.853) 1.170 1.897 ( -2.842 -3.495 1.032) 4.622 1.908 ( -0.410 0.136 1.785) 1.836 1.913 ( 1.169 -0.136 0.101) 1.181 1.960 ( -0.038 0.459 -0.977) 1.080 1.964 ( 0.851 -1.553 -1.894) 2.593 1.998 ( -2.291 -0.534 0.178) 2.359 2.006 ( -1.386 0.055 -0.342) 1.429 2.019 ( 0.152 -0.086 0.105) 0.204 2.043 ( -0.407 0.110 -1.422) 1.483 2.085 ( -1.257 -1.348 0.417) 1.890 2.120 ( 0.194 -0.552 1.676) 1.775 2.127 ( 1.080 -2.853 0.010) 3.051 2.169 ( 3.215 -0.914 2.324) 4.071 2.187 ( -0.127 -1.236 1.149) 1.693 2.214 ( 2.901 0.419 0.891) 3.064 2.232 ( -2.650 -0.525 0.118) 2.704 2.243 ( 0.464 -1.390 1.555) 2.136 2.255 ( 1.556 0.084 -2.690) 3.109 2.275 ( -0.241 0.293 0.406) 0.556 2.282 ( -0.584 -0.443 0.483) 0.878 2.311 ( -0.955 -3.307 -0.081) 3.443 2.334 ( 0.625 0.579 -2.236) 2.393 2.345 ( 0.367 -0.175 1.148) 1.218 2.371 ( 1.489 0.484 -0.141) 1.572 2.383 ( 0.071 -2.511 -0.036) 2.513 2.389 ( 0.989 -2.152 -2.109) 3.171 2.411 ( 1.588 0.302 0.607) 1.727 2.416 ( 1.349 -1.845 1.202) 2.583 2.420 ( 1.455 -3.281 -0.784) 3.674 2.449 ( 1.913 0.777 0.251) 2.080 2.466 ( -1.253 -2.249 -1.236) 2.856 2.479 ( -2.730 0.989 0.761) 3.002 2.507 ( -1.767 -1.292 -1.194) 2.493 2.525 ( -0.405 -0.570 0.767) 1.037 2.534 ( 0.484 -2.161 -1.035) 2.444 2.566 ( 0.036 -0.515 0.493) 0.714 2.577 ( -0.153 -0.135 -1.161) 1.179 2.587 ( -1.044 -1.083 0.068) 1.506 2.605 ( -1.508 0.302 0.961) 1.814 2.613 ( -0.352 -1.959 0.140) 1.996 2.621 ( -1.443 -1.955 -0.079) 2.432 2.630 ( -0.666 0.845 -1.479) 1.829 2.652 ( 1.592 -0.271 0.920) 1.858 2.670 ( -0.038 0.324 0.182) 0.373 2.676 ( 1.500 0.505 0.077) 1.584 2.677 ( 1.306 -0.134 0.811) 1.543 2.692 ( 1.891 -0.839 -1.535) 2.576 2.717 ( -0.672 0.869 0.303) 1.140 2.720 ( 2.114 0.477 -0.139) 2.171 2.735 ( 1.495 -2.393 0.444) 2.856 2.761 ( -1.096 -1.195 -0.698) 1.765 2.775 ( -0.122 0.572 1.179) 1.316 2.781 ( -1.166 0.210 1.182) 1.674 2.800 ( 1.250 1.216 -0.640) 1.858 2.821 ( -1.737 -1.036 -1.369) 2.442 2.838 ( 0.929 -0.053 1.428) 1.704 2.866 ( -2.885 2.873 -0.459) 4.097 2.882 ( -2.070 1.028 0.122) 2.314 2.892 ( -0.564 -0.980 -1.098) 1.576 2.918 ( -1.678 -0.761 1.131) 2.162 2.942 ( -0.445 0.131 -0.147) 0.487 2.956 ( -0.565 0.761 1.595) 1.856 2.968 ( 0.546 -0.709 0.444) 0.999 2.988 ( -2.087 -1.968 0.285) 2.883 3.004 ( -1.131 0.147 -0.102) 1.145 3.020 ( 1.181 -2.055 -1.028) 2.583 3.030 ( 1.930 2.816 -1.015) 3.562 3.044 ( -0.753 -2.142 -1.651) 2.807 3.061 ( 0.527 1.048 0.917) 1.489 3.074 ( -0.414 -2.009 0.970) 2.269 3.101 ( 2.777 1.513 0.255) 3.172 3.136 ( -2.242 -2.204 -1.035) 3.310 3.152 ( 0.814 -0.189 -0.523) 0.986 3.173 ( -1.255 1.675 0.784) 2.235 3.253 ( 1.817 0.420 1.164) 2.199 3.257 ( -0.227 -0.197 1.475) 1.506 3.281 ( 0.034 2.610 0.958) 2.780 3.296 ( -1.221 1.300 -3.071) 3.551 3.328 ( 0.266 0.474 -0.178) 0.571 3.342 ( -0.586 0.066 0.636) 0.867 3.347 ( 0.286 0.072 -1.657) 1.683 3.402 ( -0.679 -1.125 0.514) 1.411 3.418 ( -0.249 -0.125 -0.097) 0.296 3.427 ( -1.796 -0.559 -0.707) 2.009 3.442 ( 0.507 1.025 0.817) 1.406 3.471 ( 2.571 1.399 0.389) 2.953 3.480 ( -0.948 0.533 -0.300) 1.128 3.486 ( -1.493 0.580 0.512) 1.681 3.523 ( -0.961 1.375 0.284) 1.701 3.538 ( -0.534 0.650 -1.881) 2.060 3.558 ( 0.848 -0.085 0.386) 0.936 3.581 ( 0.804 1.503 -0.577) 1.800 3.607 ( 1.005 2.119 0.822) 2.485 3.619 ( 1.437 1.758 0.548) 2.335 3.639 ( 2.222 1.326 1.456) 2.969 3.667 ( 3.889 0.982 -2.808) 4.896 3.680 ( -0.231 2.265 2.831) 3.633 3.708 ( 1.595 1.069 -1.478) 2.423 3.717 ( -0.642 0.110 -0.420) 0.775 3.749 ( 1.187 0.047 1.899) 2.240 3.773 ( 0.853 -0.128 0.138) 0.873 3.789 ( 0.696 1.792 -0.343) 1.953 3.797 ( -1.009 0.759 -2.212) 2.546 3.824 ( 1.341 0.409 0.561) 1.510 3.835 ( 0.973 -0.611 0.090) 1.153 3.851 ( 0.525 0.633 -0.667) 1.059 3.874 ( 0.565 1.786 0.486) 1.935 3.891 ( -0.773 1.027 -0.004) 1.285 3.913 ( -1.389 2.368 -1.432) 3.096 3.922 ( -0.719 1.172 0.988) 1.693 3.943 ( 0.393 -0.342 0.510) 0.729 3.966 ( -0.517 2.094 2.736) 3.484 3.980 ( -0.368 0.546 -0.209) 0.691 4.004 ( 1.290 0.966 0.531) 1.697 4.025 ( 0.473 -0.386 -0.287) 0.675 4.067 ( -0.135 1.206 0.005) 1.214 4.070 ( -0.304 -1.213 -1.619) 2.045 4.093 ( -3.523 0.466 -0.344) 3.570 4.109 ( -1.133 -0.405 -0.836) 1.465 4.127 ( -0.202 -1.808 1.987) 2.694 4.159 ( -0.711 0.344 -1.417) 1.622 4.183 ( -0.430 -1.946 -0.038) 1.993 4.218 ( -0.102 0.284 0.275) 0.408 4.249 ( -0.964 -1.996 -1.505) 2.680 4.260 ( 1.394 1.247 0.238) 1.886 4.283 ( -2.041 -0.985 0.048) 2.267 4.292 ( -0.927 0.645 -0.621) 1.289 4.316 ( -0.702 -1.303 2.451) 2.864 4.330 ( 0.798 -0.862 0.184) 1.189 4.365 ( 1.471 -1.553 0.375) 2.172 4.370 ( -0.874 -0.791 -0.794) 1.421 4.384 ( 0.816 -1.552 -0.299) 1.779 4.434 ( -1.717 0.519 0.112) 1.797 4.467 ( 0.216 -1.038 0.086) 1.063 4.478 ( 0.089 -1.249 0.618) 1.397 4.484 ( -2.126 -1.224 -1.018) 2.656 4.581 ( 3.179 1.004 -0.349) 3.352 4.615 ( 2.524 -0.274 0.937) 2.706 4.624 ( 1.760 0.647 -0.851) 2.060 4.634 ( 1.383 0.231 -0.423) 1.464 4.662 ( 0.012 0.459 0.677) 0.818 4.683 ( 0.827 -0.431 0.775) 1.212 4.722 ( -0.500 -3.285 -1.174) 3.524 4.735 ( -0.432 -1.189 0.371) 1.318 5.561 ( -0.200 0.692 0.272) 0.770 5.563 ( -0.004 0.740 -0.299) 0.798 5.594 ( -0.635 -0.722 0.499) 1.083 5.600 ( -0.295 -0.718 -0.427) 0.886 5.916 ( -0.285 3.565 0.084) 3.577 5.924 ( -0.046 3.243 0.385) 3.266 5.954 ( -0.555 2.224 -1.948) 3.008 5.969 ( -0.979 1.363 1.698) 2.387 6.140 ( -0.455 -1.008 -0.522) 1.223 6.149 ( -0.542 -1.626 0.224) 1.728 6.248 ( -0.533 0.332 1.272) 1.419 6.257 ( 0.194 -0.076 -1.173) 1.191 6.299 ( -0.405 0.694 0.311) 0.862 6.304 ( -0.730 0.681 -0.579) 1.154 6.340 ( 1.357 -1.899 0.388) 2.366 6.355 ( 1.132 -2.497 -0.162) 2.746 6.707 ( -0.374 0.585 0.498) 0.854 6.709 ( -0.082 0.491 -0.613) 0.790 6.754 ( -0.611 -0.801 -0.134) 1.016 6.763 ( -0.526 -1.231 0.232) 1.359 ======================= Grid point 50 (21/24) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 1.966 2.210 3.557) 4.626 0.657 ( -2.241 -0.104 -0.251) 2.258 0.695 ( 0.491 -0.158 1.563) 1.645 0.712 ( 1.244 -3.529 -2.935) 4.755 0.795 ( 2.395 -2.749 0.037) 3.647 0.821 ( -2.431 -4.041 2.034) 5.136 0.837 ( 1.117 -1.027 -5.703) 5.902 0.840 ( -2.689 -5.375 0.918) 6.079 0.913 ( 4.163 6.526 3.069) 8.327 0.967 ( 1.319 6.194 0.462) 6.349 1.006 ( -3.650 5.858 -0.161) 6.904 1.041 ( -2.388 2.169 -2.883) 4.326 1.071 ( -2.077 3.467 0.945) 4.151 1.082 ( 0.503 2.356 -5.209) 5.739 1.131 ( -1.442 0.596 4.878) 5.122 1.152 ( -0.038 0.686 3.050) 3.127 1.200 ( 0.272 4.550 -4.099) 6.130 1.219 ( -0.541 3.094 2.225) 3.850 1.250 ( -1.551 -0.573 -1.934) 2.545 1.280 ( -1.215 -2.532 -0.971) 2.971 1.351 ( -0.302 -2.405 2.584) 3.543 1.366 ( 0.221 1.248 -2.009) 2.375 1.411 ( 1.942 1.809 -2.804) 3.861 1.457 ( -1.479 0.520 0.976) 1.847 1.466 ( 0.512 -1.388 1.386) 2.027 1.503 ( -0.582 -4.174 0.020) 4.214 1.536 ( 0.619 0.561 -1.795) 1.980 1.556 ( 1.539 0.463 2.445) 2.926 1.578 ( -0.421 -0.605 -0.067) 0.740 1.622 ( 0.943 -0.620 -0.188) 1.144 1.649 ( 1.581 -2.137 2.257) 3.487 1.656 ( -1.975 -1.165 -0.598) 2.369 1.691 ( -0.967 -0.815 0.079) 1.267 1.723 ( -0.662 -3.955 -1.224) 4.193 1.742 ( 3.647 0.323 2.251) 4.298 1.755 ( 2.535 -2.553 -1.262) 3.813 1.777 ( -1.167 -1.688 3.127) 3.740 1.810 ( 0.770 0.348 -1.296) 1.547 1.815 ( 1.142 0.899 0.122) 1.459 1.872 ( 4.016 1.352 -0.603) 4.280 1.876 ( 1.493 -0.209 1.516) 2.138 1.891 ( -3.237 0.640 -2.427) 4.096 1.912 ( -0.124 0.482 -0.010) 0.498 1.925 ( -0.916 -0.461 -1.624) 1.920 1.965 ( -0.697 1.548 1.847) 2.509 1.970 ( -1.757 1.687 0.220) 2.446 2.008 ( -0.812 -0.655 1.039) 1.472 2.021 ( 1.284 0.642 -1.602) 2.151 2.054 ( 2.345 1.332 0.701) 2.786 2.091 ( 1.723 0.804 -1.025) 2.160 2.130 ( 0.000 -0.830 -1.658) 1.854 2.150 ( -3.149 -0.311 0.204) 3.171 2.158 ( 0.165 -0.785 0.672) 1.047 2.180 ( -3.349 3.468 0.517) 4.849 2.188 ( -0.957 -0.452 -0.224) 1.082 2.221 ( -2.967 -1.421 -0.280) 3.301 2.251 ( 0.988 -1.259 0.692) 1.743 2.264 ( -0.043 -0.326 0.730) 0.801 2.280 ( 3.490 -1.641 -0.731) 3.925 2.287 ( 1.637 1.264 1.538) 2.577 2.318 ( -0.808 -0.702 0.118) 1.077 2.339 ( 1.731 1.062 1.885) 2.770 2.345 ( 0.051 0.453 0.452) 0.642 2.377 ( 0.543 -1.249 -0.234) 1.382 2.391 ( -1.053 -0.611 -0.828) 1.472 2.404 ( -1.980 3.235 -2.055) 4.314 2.418 ( 1.004 -1.693 0.221) 1.980 2.432 ( -0.515 -0.018 -0.100) 0.525 2.439 ( -0.048 -1.191 -0.813) 1.443 2.449 ( 0.355 -1.729 0.324) 1.794 2.460 ( 0.199 -0.550 -0.817) 1.005 2.469 ( -1.010 -0.833 0.246) 1.332 2.496 ( -0.838 -1.335 -1.740) 2.347 2.514 ( 3.383 -1.866 0.164) 3.867 2.523 ( -1.663 -2.147 1.263) 2.995 2.566 ( -0.355 -1.353 -0.100) 1.403 2.577 ( 0.974 -2.194 0.310) 2.421 2.586 ( 0.510 -0.304 -0.843) 1.031 2.593 ( -0.281 -0.743 -0.469) 0.923 2.606 ( -1.239 -1.776 0.258) 2.180 2.611 ( 1.822 -0.981 -0.362) 2.101 2.644 ( 1.323 -0.019 1.940) 2.349 2.652 ( -2.102 -1.481 -0.789) 2.690 2.663 ( 0.047 -1.078 0.620) 1.244 2.683 ( 0.833 -0.460 -0.186) 0.969 2.697 ( -0.170 0.104 -0.034) 0.202 2.712 ( -1.194 -1.196 0.410) 1.739 2.715 ( 1.360 0.476 -0.318) 1.476 2.720 ( -0.148 -0.600 0.757) 0.977 2.748 ( 0.080 0.534 -0.744) 0.919 2.752 ( 0.400 -0.787 -0.982) 1.320 2.771 ( -2.090 0.077 -0.927) 2.287 2.790 ( 0.537 -0.697 -0.075) 0.883 2.794 ( -1.996 0.381 2.640) 3.331 2.817 ( 1.698 1.064 -1.228) 2.350 2.843 ( 0.102 -0.008 0.377) 0.390 2.852 ( 1.783 -0.794 0.753) 2.092 2.871 ( 1.118 -0.063 -2.518) 2.756 2.884 ( 0.042 -0.641 -0.485) 0.805 2.891 ( -1.923 0.614 2.088) 2.904 2.930 ( -1.997 -0.253 0.842) 2.182 2.943 ( -3.123 -0.790 0.595) 3.275 2.951 ( 1.497 0.686 0.395) 1.694 2.980 ( -0.302 -1.459 -0.042) 1.490 2.993 ( 1.443 -1.216 -0.498) 1.952 3.004 ( 0.139 -0.870 -1.123) 1.427 3.026 ( -1.703 0.490 0.247) 1.790 3.044 ( -2.388 -1.370 -0.048) 2.753 3.071 ( 0.734 -1.837 -1.034) 2.232 3.081 ( -0.627 -1.132 0.403) 1.355 3.119 ( 0.146 2.527 0.258) 2.544 3.129 ( 1.429 1.680 0.257) 2.221 3.177 ( 1.054 0.202 1.807) 2.102 3.187 ( 2.626 -0.507 -0.914) 2.826 3.247 ( -0.508 2.853 -1.347) 3.196 3.270 ( 1.862 1.235 -0.556) 2.302 3.289 ( 0.965 0.657 0.076) 1.170 3.294 ( 0.582 1.198 0.352) 1.378 3.323 ( -2.625 0.823 1.149) 2.981 3.340 ( -1.515 0.300 -0.148) 1.552 3.356 ( -2.065 -0.025 -0.093) 2.067 3.360 ( 0.455 -0.330 0.604) 0.825 3.387 ( -0.593 -1.692 -0.349) 1.827 3.395 ( -0.707 -0.443 -0.904) 1.230 3.454 ( -0.083 0.518 1.131) 1.247 3.466 ( -0.274 1.020 -0.662) 1.247 3.495 ( 0.579 -0.171 -0.168) 0.626 3.501 ( 0.354 2.138 -0.238) 2.180 3.517 ( 0.068 -2.372 -0.302) 2.393 3.521 ( -0.314 0.483 -0.604) 0.834 3.568 ( 0.074 1.749 1.052) 2.042 3.578 ( -0.507 1.097 -0.547) 1.327 3.624 ( 1.216 1.920 -0.091) 2.274 3.639 ( -0.240 0.981 0.538) 1.145 3.681 ( 1.091 1.881 0.570) 2.248 3.688 ( 0.143 1.450 1.283) 1.942 3.710 ( 1.897 -0.713 0.313) 2.051 3.721 ( 1.165 -1.140 -2.817) 3.255 3.746 ( 2.111 2.712 0.402) 3.460 3.777 ( -0.521 3.764 1.571) 4.112 3.785 ( 1.746 1.162 -0.881) 2.275 3.800 ( 2.085 1.116 1.880) 3.021 3.817 ( 0.118 2.205 -0.013) 2.208 3.824 ( 0.325 1.069 -0.842) 1.399 3.846 ( 0.247 0.536 -0.859) 1.042 3.848 ( -0.458 1.280 -0.831) 1.593 3.866 ( -1.742 0.335 0.426) 1.825 3.876 ( -1.037 0.447 -0.898) 1.443 3.901 ( 0.675 1.875 0.271) 2.011 3.908 ( -0.293 2.138 -0.166) 2.165 3.952 ( 0.004 1.330 1.256) 1.829 3.965 ( -0.836 1.362 0.371) 1.640 3.984 ( 0.708 2.211 0.438) 2.363 4.009 ( -0.567 0.391 0.315) 0.758 4.014 ( -1.876 1.834 -0.663) 2.706 4.032 ( -2.041 -1.110 0.368) 2.352 4.057 ( 2.164 0.471 -0.557) 2.283 4.080 ( -0.259 0.603 -1.742) 1.861 4.108 ( 0.210 -2.885 -0.359) 2.915 4.118 ( -1.219 -2.918 1.661) 3.571 4.162 ( 0.994 -0.840 0.762) 1.508 4.172 ( -0.402 -3.269 0.347) 3.312 4.203 ( -0.260 -1.406 -2.422) 2.812 4.226 ( -3.006 0.602 0.757) 3.158 4.253 ( 1.418 0.305 -0.177) 1.461 4.274 ( -0.616 1.132 -0.378) 1.343 4.294 ( 0.987 0.263 0.401) 1.098 4.313 ( -0.573 -1.290 0.674) 1.564 4.322 ( -0.686 0.255 1.520) 1.687 4.349 ( -1.304 -0.731 -1.967) 2.470 4.399 ( 2.064 -1.088 0.396) 2.367 4.416 ( 1.835 -2.442 0.081) 3.055 4.423 ( -0.328 -1.313 1.152) 1.777 4.445 ( -1.374 -1.423 -1.362) 2.402 4.473 ( 0.097 -3.725 0.172) 3.730 4.479 ( -0.319 -3.477 -0.351) 3.509 4.625 ( 1.811 -0.525 0.253) 1.902 4.637 ( 1.239 0.836 -0.736) 1.666 4.643 ( -0.348 -0.489 0.277) 0.661 4.661 ( -0.178 -0.445 0.777) 0.913 4.674 ( 1.132 0.477 -0.011) 1.229 4.690 ( 0.414 1.334 -0.117) 1.401 4.714 ( 0.215 -1.310 -1.096) 1.722 4.725 ( -0.880 -0.045 0.823) 1.206 5.559 ( -0.072 0.333 0.125) 0.363 5.561 ( -0.142 0.345 -0.171) 0.410 5.588 ( -0.162 -0.712 0.605) 0.948 5.592 ( -0.283 -0.710 -0.543) 0.938 5.914 ( 0.125 3.245 0.136) 3.250 5.921 ( -0.448 3.003 0.113) 3.038 5.944 ( 0.368 2.479 -1.273) 2.810 5.954 ( -1.134 1.973 1.100) 2.528 6.134 ( 0.040 -0.838 -0.338) 0.904 6.139 ( -0.571 -1.118 0.223) 1.274 6.247 ( -0.198 0.536 1.425) 1.535 6.252 ( -0.097 0.324 -1.407) 1.447 6.297 ( -0.012 0.966 0.250) 0.998 6.298 ( 0.029 0.930 -0.365) 0.999 6.359 ( 0.660 -2.701 0.386) 2.807 6.365 ( 0.163 -2.978 -0.260) 2.994 6.703 ( -0.219 0.566 0.539) 0.812 6.704 ( -0.086 0.506 -0.633) 0.815 6.747 ( -0.119 -0.571 0.362) 0.686 6.752 ( -0.478 -0.801 -0.278) 0.973 ======================= Grid point 53 (22/24) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.000 0.000 -0.000) 0.000 0.665 ( -0.000 0.000 0.000) 0.000 0.679 ( 0.000 -0.000 0.000) 0.000 0.679 ( 0.000 -0.000 0.000) 0.000 0.809 ( -0.000 0.000 0.000) 0.000 0.809 ( 0.000 0.000 0.000) 0.000 0.840 ( -0.000 0.000 -0.000) 0.000 0.840 ( 0.000 0.000 0.000) 0.000 0.898 ( -0.000 -0.000 -0.000) 0.000 0.898 ( 0.000 0.000 0.000) 0.000 1.035 ( -0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.142 ( -0.000 0.000 0.000) 0.000 1.142 ( -0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.222 ( -0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 -0.000) 0.000 1.294 ( -0.000 0.000 0.000) 0.000 1.318 ( 0.000 -0.000 0.000) 0.000 1.318 ( -0.000 0.000 0.000) 0.000 1.404 ( -0.000 0.000 -0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.423 ( -0.000 -0.000 -0.000) 0.000 1.423 ( 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 1.477 ( -0.000 0.000 -0.000) 0.000 1.477 ( -0.000 0.000 0.000) 0.000 1.590 ( -0.000 0.000 0.000) 0.000 1.590 ( -0.000 0.000 0.000) 0.000 1.673 ( -0.000 -0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 -0.000 0.000) 0.000 1.708 ( -0.000 0.000 0.000) 0.000 1.757 ( -0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 -0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.846 ( -0.000 -0.000 -0.000) 0.000 1.846 ( -0.000 0.000 0.000) 0.000 1.883 ( -0.000 -0.000 0.000) 0.000 1.883 ( -0.000 0.000 0.000) 0.000 1.917 ( -0.000 0.000 -0.000) 0.000 1.917 ( 0.000 0.000 -0.000) 0.000 1.953 ( -0.000 0.000 -0.000) 0.000 1.953 ( -0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.065 ( -0.000 0.000 0.000) 0.000 2.097 ( -0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.144 ( -0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.177 ( -0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 -0.000) 0.000 2.257 ( -0.000 -0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.260 ( -0.000 -0.000 -0.000) 0.000 2.260 ( -0.000 0.000 -0.000) 0.000 2.273 ( -0.000 -0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( -0.000 0.000 0.000) 0.000 2.351 ( -0.000 0.000 -0.000) 0.000 2.351 ( -0.000 0.000 0.000) 0.000 2.419 ( 0.000 -0.000 -0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.430 ( -0.000 0.000 -0.000) 0.000 2.430 ( -0.000 0.000 0.000) 0.000 2.457 ( -0.000 -0.000 -0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.530 ( -0.000 0.000 -0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.553 ( -0.000 0.000 0.000) 0.000 2.553 ( -0.000 0.000 0.000) 0.000 2.587 ( -0.000 -0.000 -0.000) 0.000 2.587 ( 0.000 -0.000 0.000) 0.000 2.591 ( -0.000 0.000 -0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.669 ( -0.000 0.000 -0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 -0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.690 ( -0.000 -0.000 0.000) 0.000 2.690 ( -0.000 -0.000 0.000) 0.000 2.722 ( -0.000 0.000 -0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.752 ( -0.000 0.000 -0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.774 ( -0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.864 ( -0.000 -0.000 -0.000) 0.000 2.864 ( 0.000 -0.000 0.000) 0.000 2.865 ( -0.000 -0.000 -0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.935 ( 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 2.964 ( 0.000 -0.000 -0.000) 0.000 2.964 ( -0.000 0.000 0.000) 0.000 3.028 ( -0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 -0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.054 ( -0.000 -0.000 0.000) 0.000 3.054 ( -0.000 0.000 0.000) 0.000 3.089 ( -0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.206 ( -0.000 0.000 -0.000) 0.000 3.206 ( -0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.307 ( -0.000 0.000 0.000) 0.000 3.307 ( -0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 -0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.374 ( -0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.418 ( -0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.479 ( -0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.499 ( -0.000 -0.000 0.000) 0.000 3.499 ( -0.000 0.000 0.000) 0.000 3.541 ( -0.000 0.000 -0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.580 ( -0.000 -0.000 0.000) 0.000 3.580 ( -0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 -0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.668 ( -0.000 0.000 0.000) 0.000 3.668 ( -0.000 0.000 0.000) 0.000 3.710 ( 0.000 -0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 -0.000 -0.000) 0.000 3.714 ( -0.000 0.000 -0.000) 0.000 3.763 ( -0.000 0.000 0.000) 0.000 3.763 ( -0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.881 ( -0.000 0.000 -0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.893 ( -0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.923 ( -0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.979 ( -0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 -0.000) 0.000 3.992 ( -0.000 0.000 -0.000) 0.000 4.031 ( -0.000 0.000 -0.000) 0.000 4.031 ( -0.000 0.000 0.000) 0.000 4.101 ( -0.000 -0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 -0.000 0.000) 0.000 4.146 ( -0.000 0.000 0.000) 0.000 4.194 ( -0.000 -0.000 -0.000) 0.000 4.194 ( -0.000 0.000 -0.000) 0.000 4.195 ( 0.000 -0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 -0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.281 ( -0.000 0.000 -0.000) 0.000 4.281 ( -0.000 -0.000 0.000) 0.000 4.346 ( 0.000 -0.000 -0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.347 ( -0.000 -0.000 0.000) 0.000 4.347 ( -0.000 0.000 0.000) 0.000 4.490 ( -0.000 0.000 -0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.493 ( -0.000 -0.000 -0.000) 0.000 4.493 ( 0.000 -0.000 0.000) 0.000 4.575 ( -0.000 -0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.600 ( -0.000 0.000 0.000) 0.000 4.600 ( -0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 -0.000) 0.000 4.679 ( -0.000 0.000 0.000) 0.000 4.689 ( -0.000 -0.000 -0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 -0.000 -0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 -0.000 0.000) 0.000 5.584 ( -0.000 0.000 0.000) 0.000 5.967 ( 0.000 -0.000 0.000) 0.000 5.967 ( -0.000 0.000 0.000) 0.000 5.979 ( 0.000 -0.000 -0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.133 ( 0.000 0.000 0.000) 0.000 6.133 ( 0.000 0.000 0.000) 0.000 6.255 ( -0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.311 ( -0.000 0.000 -0.000) 0.000 6.311 ( -0.000 0.000 0.000) 0.000 6.318 ( -0.000 0.000 0.000) 0.000 6.318 ( -0.000 0.000 0.000) 0.000 6.722 ( -0.000 -0.000 0.000) 0.000 6.722 ( 0.000 0.000 0.000) 0.000 6.745 ( -0.000 0.000 0.000) 0.000 6.745 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -1.799 -3.263 -0.966) 3.849 0.641 ( -1.799 3.263 -0.966) 3.849 0.693 ( 0.805 -3.647 -0.133) 3.737 0.693 ( 0.805 3.647 -0.133) 3.737 0.744 ( -2.568 -3.563 3.144) 5.401 0.744 ( -2.568 3.563 3.144) 5.401 0.856 ( 0.041 -1.966 -5.287) 5.641 0.856 ( 0.041 1.966 -5.287) 5.641 0.966 ( 3.076 -2.818 5.472) 6.881 0.966 ( 3.076 2.818 5.472) 6.881 1.044 ( 2.476 -2.845 -2.297) 4.416 1.044 ( 2.476 2.845 -2.297) 4.416 1.138 ( -1.966 -1.551 3.334) 4.170 1.138 ( -1.966 1.551 3.334) 4.170 1.196 ( -1.770 -2.194 -1.006) 2.993 1.196 ( -1.770 2.194 -1.006) 2.993 1.256 ( -3.603 -2.445 -6.010) 7.421 1.256 ( -3.603 2.445 -6.010) 7.421 1.307 ( -0.041 -1.556 2.515) 2.958 1.307 ( -0.041 1.556 2.515) 2.958 1.349 ( -1.196 -0.938 -0.380) 1.567 1.349 ( -1.196 0.938 -0.380) 1.567 1.424 ( 0.929 -1.042 -0.938) 1.682 1.424 ( 0.929 1.042 -0.938) 1.682 1.464 ( 0.741 -1.113 0.216) 1.355 1.464 ( 0.741 1.113 0.216) 1.355 1.530 ( 2.387 -0.275 3.296) 4.079 1.530 ( 2.387 0.275 3.296) 4.079 1.614 ( 0.121 -0.841 1.056) 1.355 1.614 ( 0.121 0.841 1.056) 1.355 1.658 ( -1.693 -1.407 -2.649) 3.445 1.658 ( -1.693 1.407 -2.649) 3.445 1.685 ( -2.537 -4.101 -1.004) 4.926 1.685 ( -2.537 4.101 -1.004) 4.926 1.753 ( -1.686 -1.918 -0.145) 2.558 1.753 ( -1.686 1.918 -0.145) 2.558 1.788 ( 0.578 -2.650 1.001) 2.891 1.788 ( 0.578 2.650 1.001) 2.891 1.840 ( -0.479 -2.345 2.409) 3.396 1.840 ( -0.479 2.345 2.409) 3.396 1.888 ( -1.901 -2.197 -2.076) 3.571 1.888 ( -1.901 2.197 -2.076) 3.571 1.920 ( 2.441 -0.647 1.165) 2.781 1.920 ( 2.441 0.647 1.165) 2.781 1.959 ( 1.794 -2.165 -0.836) 2.933 1.959 ( 1.794 2.165 -0.836) 2.933 2.010 ( -2.485 -1.238 0.215) 2.785 2.010 ( -2.485 1.238 0.215) 2.785 2.072 ( 2.063 -1.642 -0.085) 2.638 2.072 ( 2.063 1.642 -0.085) 2.638 2.091 ( -0.305 -1.150 -1.025) 1.571 2.091 ( -0.305 1.150 -1.025) 1.571 2.160 ( 0.903 -1.627 2.424) 3.056 2.160 ( 0.903 1.627 2.424) 3.056 2.226 ( 0.861 -2.181 -0.511) 2.400 2.226 ( 0.861 2.181 -0.511) 2.400 2.232 ( 2.099 -0.857 0.190) 2.275 2.232 ( 2.099 0.857 0.190) 2.275 2.274 ( 0.833 -1.405 1.681) 2.344 2.274 ( 0.833 1.405 1.681) 2.344 2.313 ( 0.656 -1.740 0.068) 1.860 2.313 ( 0.656 1.740 0.068) 1.860 2.341 ( 2.325 -1.137 -1.570) 3.027 2.341 ( 2.325 1.137 -1.570) 3.027 2.355 ( -0.103 -1.371 0.119) 1.380 2.355 ( -0.103 1.371 0.119) 1.380 2.413 ( -0.115 -1.683 -1.830) 2.489 2.413 ( -0.115 1.683 -1.830) 2.489 2.441 ( 1.160 -2.756 0.127) 2.993 2.441 ( 1.160 2.756 0.127) 2.993 2.460 ( 1.150 -1.929 0.008) 2.246 2.460 ( 1.150 1.929 0.008) 2.246 2.516 ( -0.218 -2.587 -1.760) 3.137 2.516 ( -0.218 2.587 -1.760) 3.137 2.532 ( -1.808 -2.694 1.649) 3.639 2.532 ( -1.808 2.694 1.649) 3.639 2.567 ( -0.361 -1.278 -0.393) 1.385 2.567 ( -0.361 1.278 -0.393) 1.385 2.591 ( -2.412 -0.475 1.541) 2.902 2.591 ( -2.412 0.475 1.541) 2.902 2.643 ( -1.282 -0.517 -0.131) 1.388 2.643 ( -1.282 0.517 -0.131) 1.388 2.661 ( 1.629 -0.881 -1.978) 2.710 2.661 ( 1.629 0.881 -1.978) 2.710 2.668 ( -0.739 -2.779 1.826) 3.407 2.668 ( -0.739 2.779 1.826) 3.407 2.707 ( -0.550 -1.465 1.036) 1.877 2.707 ( -0.550 1.465 1.036) 1.877 2.719 ( 2.104 -1.027 -1.255) 2.656 2.719 ( 2.104 1.027 -1.255) 2.656 2.763 ( 0.713 -1.591 -1.915) 2.590 2.763 ( 0.713 1.591 -1.915) 2.590 2.787 ( 1.411 -0.544 -0.151) 1.520 2.787 ( 1.411 0.544 -0.151) 1.520 2.847 ( -1.566 -1.001 -0.282) 1.880 2.847 ( -1.566 1.001 -0.282) 1.880 2.887 ( -0.490 -0.851 3.729) 3.857 2.887 ( -0.490 0.851 3.729) 3.857 2.912 ( -0.897 -1.552 -1.556) 2.374 2.912 ( -0.897 1.552 -1.556) 2.374 2.938 ( -1.092 -1.330 0.814) 1.904 2.938 ( -1.092 1.330 0.814) 1.904 2.979 ( 0.516 -1.343 -0.348) 1.480 2.979 ( 0.516 1.343 -0.348) 1.480 3.000 ( -2.089 -1.226 -0.108) 2.425 3.000 ( -2.089 1.226 -0.108) 2.425 3.016 ( -1.549 -3.767 -0.067) 4.073 3.016 ( -1.549 3.767 -0.067) 4.073 3.073 ( 0.604 -0.746 -1.030) 1.408 3.073 ( 0.604 0.746 -1.030) 1.408 3.110 ( 2.271 -1.431 0.720) 2.779 3.110 ( 2.271 1.431 0.720) 2.779 3.170 ( -1.748 -1.808 -0.283) 2.531 3.170 ( -1.748 1.808 -0.283) 2.531 3.261 ( 1.701 -1.969 1.838) 3.185 3.261 ( 1.701 1.969 1.838) 3.185 3.305 ( -0.226 -0.754 -0.949) 1.233 3.305 ( -0.226 0.754 -0.949) 1.233 3.338 ( 0.160 -0.808 -1.533) 1.741 3.338 ( 0.160 0.808 -1.533) 1.741 3.359 ( -0.874 -2.103 0.672) 2.374 3.359 ( -0.874 2.103 0.672) 2.374 3.416 ( -1.782 -0.450 0.121) 1.841 3.416 ( -1.782 0.450 0.121) 1.841 3.475 ( -0.330 -0.754 -0.729) 1.099 3.475 ( -0.330 0.754 -0.729) 1.099 3.491 ( -0.144 -0.302 0.321) 0.463 3.491 ( -0.144 0.302 0.321) 0.463 3.533 ( -0.249 -0.515 -0.874) 1.045 3.533 ( -0.249 0.515 -0.874) 1.045 3.582 ( 0.537 -1.363 1.875) 2.379 3.582 ( 0.537 1.363 1.875) 2.379 3.641 ( 3.190 -1.620 -0.876) 3.684 3.641 ( 3.190 1.620 -0.876) 3.684 3.662 ( -0.060 -1.796 -0.385) 1.838 3.662 ( -0.060 1.796 -0.385) 1.838 3.705 ( -0.555 -0.503 0.875) 1.152 3.705 ( -0.555 0.503 0.875) 1.152 3.733 ( 2.025 -0.982 0.482) 2.301 3.733 ( 2.025 0.982 0.482) 2.301 3.783 ( 1.899 -1.560 -1.124) 2.702 3.783 ( 1.899 1.560 -1.124) 2.702 3.821 ( 2.477 -0.935 -0.703) 2.739 3.821 ( 2.477 0.935 -0.703) 2.739 3.850 ( -1.231 -1.047 0.254) 1.636 3.850 ( -1.231 1.047 0.254) 1.636 3.903 ( -0.543 -0.830 0.404) 1.071 3.903 ( -0.543 0.830 0.404) 1.071 3.938 ( 1.466 -0.386 1.428) 2.083 3.938 ( 1.466 0.386 1.428) 2.083 3.969 ( -0.639 -2.118 -0.122) 2.216 3.969 ( -0.639 2.118 -0.122) 2.216 4.012 ( 0.569 -1.991 0.445) 2.118 4.012 ( 0.569 1.991 0.445) 2.118 4.024 ( -0.248 -1.098 0.410) 1.198 4.024 ( -0.248 1.098 0.410) 1.198 4.086 ( -1.576 -1.606 -0.861) 2.409 4.086 ( -1.576 1.606 -0.861) 2.409 4.126 ( -2.279 -2.336 -0.245) 3.273 4.126 ( -2.279 2.336 -0.245) 3.273 4.168 ( -0.925 -3.542 -2.267) 4.306 4.168 ( -0.925 3.542 -2.267) 4.306 4.203 ( 0.282 -3.258 -0.016) 3.270 4.203 ( 0.282 3.258 -0.016) 3.270 4.271 ( -0.237 -0.305 1.439) 1.490 4.271 ( -0.237 0.305 1.439) 1.490 4.312 ( 0.718 -1.252 1.667) 2.205 4.312 ( 0.718 1.252 1.667) 2.205 4.330 ( -0.160 -2.495 -1.203) 2.774 4.330 ( -0.160 2.495 -1.203) 2.774 4.354 ( 0.411 -0.167 0.557) 0.712 4.354 ( 0.411 0.167 0.557) 0.712 4.452 ( -2.426 -0.755 -0.334) 2.562 4.452 ( -2.426 0.755 -0.334) 2.562 4.469 ( -2.154 -0.287 -0.438) 2.217 4.469 ( -2.154 0.287 -0.438) 2.217 4.604 ( 1.843 -1.045 0.818) 2.271 4.604 ( 1.843 1.045 0.818) 2.271 4.633 ( 2.447 -0.713 -0.614) 2.621 4.633 ( 2.447 0.713 -0.614) 2.621 4.672 ( 0.346 -1.245 -1.654) 2.099 4.672 ( 0.346 1.245 -1.654) 2.099 4.702 ( 0.712 -1.812 1.512) 2.466 4.702 ( 0.712 1.812 1.512) 2.466 5.576 ( -0.605 -0.536 -0.033) 0.809 5.576 ( -0.605 0.536 -0.033) 0.809 5.583 ( -0.192 -0.688 0.033) 0.716 5.583 ( -0.192 0.688 0.033) 0.716 5.961 ( -0.512 -0.289 0.013) 0.589 5.961 ( -0.512 0.289 0.013) 0.589 5.976 ( -0.275 -0.427 0.003) 0.508 5.976 ( -0.275 0.427 0.003) 0.508 6.130 ( -0.266 -0.181 -0.047) 0.325 6.130 ( -0.266 0.181 -0.047) 0.325 6.255 ( -0.016 -0.229 0.021) 0.230 6.255 ( -0.016 0.229 0.021) 0.230 6.314 ( 0.322 -0.717 -0.117) 0.794 6.314 ( 0.322 0.717 -0.117) 0.794 6.319 ( 0.126 -0.863 0.130) 0.882 6.319 ( 0.126 0.863 0.130) 0.882 6.718 ( -0.319 -0.096 -0.027) 0.334 6.718 ( -0.319 0.096 -0.027) 0.334 6.743 ( -0.260 -0.248 0.027) 0.360 6.743 ( -0.260 0.248 0.027) 0.360 ======================= Grid point 59 (24/24) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 1.084 -2.539 -0.014) 2.761 0.631 ( 1.084 2.539 -0.014) 2.761 0.691 ( -2.058 -2.589 0.486) 3.343 0.691 ( -2.058 2.589 0.486) 3.343 0.736 ( 1.885 -2.516 2.060) 3.758 0.736 ( 1.885 2.516 2.060) 3.759 0.808 ( -3.910 -1.454 -2.799) 5.023 0.808 ( -3.910 1.454 -2.799) 5.023 1.027 ( 3.533 -2.669 2.088) 4.895 1.027 ( 3.533 2.669 2.088) 4.895 1.081 ( -1.779 -0.761 -0.288) 1.957 1.081 ( -1.779 0.761 -0.288) 1.957 1.134 ( 2.998 -1.085 -1.153) 3.391 1.134 ( 2.998 1.085 -1.153) 3.391 1.154 ( -0.453 -3.054 -0.149) 3.091 1.154 ( -0.453 3.054 -0.149) 3.091 1.210 ( -1.522 -3.506 -0.748) 3.894 1.210 ( -1.522 3.506 -0.748) 3.894 1.297 ( -1.796 -0.846 -0.827) 2.151 1.297 ( -1.796 0.846 -0.827) 2.151 1.349 ( 0.768 -4.003 1.558) 4.363 1.349 ( 0.768 4.003 1.558) 4.363 1.394 ( -2.323 -0.898 -1.041) 2.699 1.394 ( -2.323 0.898 -1.041) 2.699 1.492 ( 1.059 -3.385 -0.066) 3.547 1.492 ( 1.059 3.385 -0.066) 3.547 1.545 ( -2.314 -0.484 2.452) 3.406 1.545 ( -2.314 0.484 2.452) 3.406 1.581 ( -0.822 -1.377 -1.244) 2.029 1.581 ( -0.822 1.377 -1.244) 2.029 1.646 ( 0.153 -2.507 0.403) 2.543 1.646 ( 0.153 2.507 0.403) 2.543 1.660 ( 0.797 -1.799 -1.841) 2.694 1.660 ( 0.797 1.799 -1.841) 2.694 1.732 ( 0.452 -1.555 0.695) 1.762 1.732 ( 0.452 1.555 0.695) 1.762 1.772 ( -2.688 -1.773 0.078) 3.221 1.772 ( -2.688 1.773 0.078) 3.221 1.852 ( 0.442 -1.296 0.917) 1.648 1.852 ( 0.442 1.296 0.917) 1.648 1.908 ( 3.201 -1.734 -1.702) 4.019 1.908 ( 3.201 1.734 -1.702) 4.019 1.932 ( -2.112 -1.709 1.270) 2.999 1.932 ( -2.112 1.709 1.270) 2.999 1.984 ( 2.875 -2.149 -0.401) 3.612 1.984 ( 2.875 2.149 -0.401) 3.612 2.019 ( -0.134 -1.207 -0.859) 1.488 2.019 ( -0.134 1.207 -0.859) 1.488 2.084 ( 1.655 -1.390 2.849) 3.576 2.084 ( 1.655 1.390 2.849) 3.576 2.123 ( 2.258 -1.334 -0.736) 2.724 2.123 ( 2.258 1.334 -0.736) 2.724 2.165 ( -0.488 -1.998 1.464) 2.525 2.165 ( -0.488 1.998 1.464) 2.525 2.223 ( -2.289 -1.333 -1.401) 2.997 2.223 ( -2.289 1.333 -1.401) 2.997 2.243 ( -0.902 -1.372 1.433) 2.179 2.243 ( -0.902 1.372 1.433) 2.179 2.273 ( 0.459 -0.447 -1.079) 1.255 2.273 ( 0.459 0.447 -1.079) 1.255 2.332 ( 0.805 -2.511 -0.407) 2.668 2.332 ( 0.805 2.511 -0.407) 2.668 2.364 ( 0.398 -1.341 -1.533) 2.076 2.364 ( 0.398 1.341 -1.533) 2.076 2.367 ( 2.161 -1.898 0.724) 2.966 2.367 ( 2.161 1.898 0.724) 2.966 2.412 ( -0.131 -2.375 -0.807) 2.512 2.412 ( -0.131 2.375 -0.807) 2.512 2.451 ( 0.315 -1.231 -0.503) 1.366 2.451 ( 0.315 1.231 -0.503) 1.366 2.466 ( -0.518 -0.828 1.759) 2.011 2.466 ( -0.518 0.828 1.759) 2.011 2.492 ( -2.411 -1.690 -1.262) 3.203 2.492 ( -2.411 1.690 -1.262) 3.203 2.541 ( 0.900 -1.907 1.400) 2.531 2.541 ( 0.900 1.907 1.400) 2.531 2.553 ( -0.656 -0.510 -0.220) 0.860 2.553 ( -0.656 0.510 -0.220) 0.860 2.589 ( 1.394 -1.081 -1.276) 2.177 2.589 ( 1.394 1.081 -1.276) 2.177 2.611 ( 0.738 -0.650 0.475) 1.092 2.611 ( 0.738 0.650 0.475) 1.092 2.651 ( -1.260 -1.379 0.875) 2.063 2.651 ( -1.260 1.379 0.875) 2.063 2.689 ( 0.356 -0.523 0.324) 0.711 2.689 ( 0.356 0.523 0.324) 0.711 2.712 ( -0.450 -2.294 0.064) 2.339 2.712 ( -0.450 2.294 0.064) 2.339 2.738 ( 0.483 -0.249 -1.391) 1.494 2.738 ( 0.483 0.249 -1.391) 1.494 2.765 ( 0.798 -2.028 -0.221) 2.190 2.765 ( 0.798 2.028 -0.221) 2.190 2.791 ( -1.592 -1.929 -0.052) 2.502 2.791 ( -1.592 1.929 -0.052) 2.502 2.837 ( 2.001 -1.292 -0.198) 2.390 2.837 ( 2.001 1.292 -0.198) 2.390 2.870 ( -1.535 -0.680 1.691) 2.383 2.870 ( -1.535 0.680 1.691) 2.383 2.903 ( -1.603 -0.811 0.649) 1.910 2.903 ( -1.603 0.811 0.649) 1.910 2.920 ( -0.568 -1.851 -1.693) 2.572 2.920 ( -0.568 1.851 -1.693) 2.572 2.956 ( -0.980 -1.759 0.214) 2.025 2.956 ( -0.980 1.759 0.214) 2.025 2.990 ( 0.592 -1.755 -0.483) 1.914 2.990 ( 0.592 1.755 -0.483) 1.914 3.012 ( 0.024 -2.224 0.638) 2.314 3.012 ( 0.024 2.224 0.638) 2.314 3.059 ( -1.161 -0.757 0.146) 1.394 3.059 ( -1.161 0.757 0.146) 1.394 3.157 ( 0.980 -1.438 0.174) 1.749 3.157 ( 0.980 1.438 0.174) 1.749 3.174 ( 2.044 -1.093 -0.216) 2.328 3.174 ( 2.044 1.093 -0.216) 2.328 3.283 ( 1.367 -0.785 -0.162) 1.585 3.283 ( 1.367 0.785 -0.162) 1.585 3.297 ( -0.228 -1.555 0.329) 1.606 3.297 ( -0.228 1.555 0.329) 1.606 3.336 ( -1.568 -1.036 -0.852) 2.064 3.336 ( -1.568 1.036 -0.852) 2.064 3.350 ( 0.714 -1.570 0.446) 1.782 3.350 ( 0.714 1.570 0.446) 1.782 3.382 ( -1.635 -1.174 0.576) 2.093 3.382 ( -1.635 1.174 0.576) 2.093 3.447 ( -1.410 -1.098 -0.833) 1.971 3.447 ( -1.410 1.098 -0.833) 1.971 3.485 ( -0.752 -0.205 -0.135) 0.791 3.485 ( -0.752 0.205 -0.135) 0.791 3.539 ( 0.668 -0.293 -0.259) 0.774 3.539 ( 0.668 0.293 -0.259) 0.774 3.593 ( 0.033 -0.318 0.912) 0.966 3.593 ( 0.033 0.318 0.912) 0.966 3.657 ( 0.074 -0.443 -0.397) 0.600 3.657 ( 0.074 0.443 -0.397) 0.600 3.684 ( 0.702 -0.128 -0.346) 0.793 3.684 ( 0.702 0.128 -0.346) 0.793 3.714 ( 1.345 -0.742 0.858) 1.760 3.714 ( 1.345 0.742 0.858) 1.760 3.775 ( 1.654 -0.774 0.077) 1.828 3.775 ( 1.654 0.774 0.077) 1.828 3.812 ( 2.198 -0.659 -0.903) 2.466 3.812 ( 2.198 0.659 -0.903) 2.466 3.835 ( -0.282 -0.623 0.223) 0.719 3.835 ( -0.282 0.623 0.223) 0.719 3.860 ( 0.498 -0.240 -0.216) 0.593 3.860 ( 0.498 0.240 -0.216) 0.593 3.891 ( -0.956 -0.843 0.719) 1.463 3.891 ( -0.956 0.843 0.719) 1.463 3.954 ( -0.202 -0.644 -0.317) 0.745 3.954 ( -0.202 0.644 -0.317) 0.745 3.973 ( 1.437 -1.660 0.847) 2.354 3.973 ( 1.437 1.660 0.847) 2.354 4.001 ( -1.307 -1.755 0.366) 2.218 4.001 ( -1.307 1.755 0.366) 2.218 4.029 ( 0.012 -0.774 -0.638) 1.003 4.029 ( 0.012 0.774 -0.638) 1.003 4.056 ( -0.898 -1.095 -0.165) 1.426 4.056 ( -0.898 1.095 -0.165) 1.426 4.095 ( -0.347 -2.327 0.457) 2.397 4.095 ( -0.347 2.327 0.457) 2.397 4.141 ( -1.253 -1.859 -1.737) 2.837 4.141 ( -1.253 1.859 -1.737) 2.837 4.205 ( -0.303 -1.772 0.569) 1.886 4.205 ( -0.303 1.772 0.569) 1.886 4.274 ( 0.662 -1.577 0.867) 1.917 4.274 ( 0.662 1.577 0.867) 1.917 4.299 ( -1.421 -1.052 -0.405) 1.813 4.299 ( -1.421 1.052 -0.405) 1.813 4.352 ( 1.324 -1.646 0.346) 2.141 4.352 ( 1.324 1.646 0.346) 2.141 4.370 ( 0.821 -1.465 0.042) 1.680 4.370 ( 0.821 1.465 0.042) 1.680 4.420 ( -0.927 -1.203 0.552) 1.616 4.420 ( -0.927 1.203 0.552) 1.616 4.432 ( -1.512 -0.703 -1.019) 1.954 4.432 ( -1.512 0.703 -1.019) 1.954 4.623 ( 0.285 -0.651 -0.016) 0.711 4.623 ( 0.285 0.651 -0.016) 0.711 4.651 ( 0.088 -0.507 0.103) 0.525 4.651 ( 0.088 0.507 0.103) 0.525 4.694 ( 1.752 -0.894 -0.595) 2.055 4.694 ( 1.752 0.894 -0.595) 2.055 4.716 ( 0.088 -0.901 0.575) 1.072 4.716 ( 0.088 0.901 0.575) 1.072 5.566 ( -0.352 -0.127 -0.031) 0.376 5.566 ( -0.352 0.127 -0.031) 0.376 5.579 ( -0.143 -0.210 0.026) 0.256 5.579 ( -0.143 0.210 0.026) 0.256 5.953 ( -0.300 -0.188 0.016) 0.355 5.953 ( -0.300 0.188 0.016) 0.355 5.971 ( -0.174 -0.247 -0.010) 0.302 5.971 ( -0.174 0.247 -0.010) 0.302 6.125 ( -0.151 -0.092 -0.024) 0.179 6.125 ( -0.151 0.092 -0.024) 0.179 6.255 ( -0.031 -0.129 0.008) 0.133 6.255 ( -0.031 0.129 0.008) 0.133 6.318 ( 0.165 -0.240 -0.079) 0.302 6.318 ( 0.165 0.240 -0.079) 0.302 6.322 ( 0.120 -0.362 0.092) 0.392 6.322 ( 0.120 0.362 0.092) 0.392 6.713 ( -0.191 -0.046 -0.010) 0.197 6.713 ( -0.191 0.046 -0.010) 0.197 6.739 ( -0.161 -0.139 0.011) 0.213 6.739 ( -0.161 0.139 0.011) 0.213 =================== 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 3/12240 10.0 6.291 5.233 6.762 0.000 0.386 0.000 3/12240 20.0 1.590 1.431 1.740 0.000 0.074 0.000 3/12240 30.0 0.819 0.751 0.894 0.000 0.034 0.000 3/12240 40.0 0.542 0.502 0.588 0.000 0.022 0.000 3/12240 50.0 0.405 0.378 0.437 0.000 0.016 0.000 3/12240 60.0 0.325 0.305 0.349 0.000 0.013 0.000 3/12240 70.0 0.272 0.257 0.291 0.000 0.011 0.000 3/12240 80.0 0.235 0.223 0.250 0.000 0.009 0.000 3/12240 90.0 0.207 0.197 0.219 0.000 0.008 0.000 3/12240 100.0 0.185 0.177 0.196 0.000 0.007 0.000 3/12240 110.0 0.167 0.161 0.177 0.000 0.006 0.000 3/12240 120.0 0.153 0.147 0.161 0.000 0.006 0.000 3/12240 130.0 0.141 0.136 0.148 0.000 0.005 0.000 3/12240 140.0 0.130 0.126 0.137 0.000 0.005 0.000 3/12240 150.0 0.121 0.118 0.128 0.000 0.005 0.000 3/12240 160.0 0.114 0.111 0.120 0.000 0.004 0.000 3/12240 170.0 0.107 0.104 0.112 0.000 0.004 0.000 3/12240 180.0 0.101 0.099 0.106 0.000 0.004 0.000 3/12240 190.0 0.095 0.093 0.100 0.000 0.004 0.000 3/12240 200.0 0.091 0.089 0.095 0.000 0.003 0.000 3/12240 210.0 0.086 0.085 0.091 0.000 0.003 0.000 3/12240 220.0 0.082 0.081 0.087 0.000 0.003 0.000 3/12240 230.0 0.079 0.077 0.083 0.000 0.003 0.000 3/12240 240.0 0.075 0.074 0.079 0.000 0.003 0.000 3/12240 250.0 0.072 0.071 0.076 0.000 0.003 0.000 3/12240 260.0 0.070 0.069 0.073 0.000 0.003 0.000 3/12240 270.0 0.067 0.066 0.070 0.000 0.003 0.000 3/12240 280.0 0.065 0.064 0.068 0.000 0.002 0.000 3/12240 290.0 0.062 0.062 0.066 0.000 0.002 0.000 3/12240 300.0 0.060 0.060 0.063 0.000 0.002 0.000 3/12240 310.0 0.058 0.058 0.061 0.000 0.002 0.000 3/12240 320.0 0.057 0.056 0.059 0.000 0.002 0.000 3/12240 330.0 0.055 0.054 0.058 0.000 0.002 0.000 3/12240 340.0 0.053 0.053 0.056 0.000 0.002 0.000 3/12240 350.0 0.052 0.051 0.054 0.000 0.002 0.000 3/12240 360.0 0.050 0.050 0.053 0.000 0.002 0.000 3/12240 370.0 0.049 0.048 0.051 0.000 0.002 0.000 3/12240 380.0 0.048 0.047 0.050 0.000 0.002 0.000 3/12240 390.0 0.046 0.046 0.049 0.000 0.002 0.000 3/12240 400.0 0.045 0.045 0.047 0.000 0.002 0.000 3/12240 410.0 0.044 0.044 0.046 0.000 0.002 0.000 3/12240 420.0 0.043 0.043 0.045 0.000 0.002 0.000 3/12240 430.0 0.042 0.042 0.044 0.000 0.002 0.000 3/12240 440.0 0.041 0.041 0.043 0.000 0.002 0.000 3/12240 450.0 0.040 0.040 0.042 0.000 0.002 0.000 3/12240 460.0 0.039 0.039 0.041 0.000 0.001 0.000 3/12240 470.0 0.038 0.038 0.040 0.000 0.001 0.000 3/12240 480.0 0.038 0.037 0.040 0.000 0.001 0.000 3/12240 490.0 0.037 0.037 0.039 0.000 0.001 0.000 3/12240 500.0 0.036 0.036 0.038 0.000 0.001 0.000 3/12240 510.0 0.035 0.035 0.037 0.000 0.001 0.000 3/12240 520.0 0.035 0.035 0.036 0.000 0.001 0.000 3/12240 530.0 0.034 0.034 0.036 0.000 0.001 0.000 3/12240 540.0 0.034 0.033 0.035 0.000 0.001 0.000 3/12240 550.0 0.033 0.033 0.035 0.000 0.001 0.000 3/12240 560.0 0.032 0.032 0.034 0.000 0.001 0.000 3/12240 570.0 0.032 0.032 0.033 0.000 0.001 0.000 3/12240 580.0 0.031 0.031 0.033 0.000 0.001 0.000 3/12240 590.0 0.031 0.030 0.032 0.000 0.001 0.000 3/12240 600.0 0.030 0.030 0.032 0.000 0.001 0.000 3/12240 610.0 0.030 0.029 0.031 0.000 0.001 0.000 3/12240 620.0 0.029 0.029 0.031 0.000 0.001 0.000 3/12240 630.0 0.029 0.029 0.030 0.000 0.001 0.000 3/12240 640.0 0.028 0.028 0.030 0.000 0.001 0.000 3/12240 650.0 0.028 0.028 0.029 0.000 0.001 0.000 3/12240 660.0 0.027 0.027 0.029 0.000 0.001 0.000 3/12240 670.0 0.027 0.027 0.028 0.000 0.001 0.000 3/12240 680.0 0.027 0.026 0.028 0.000 0.001 0.000 3/12240 690.0 0.026 0.026 0.028 0.000 0.001 0.000 3/12240 700.0 0.026 0.026 0.027 0.000 0.001 0.000 3/12240 710.0 0.025 0.025 0.027 0.000 0.001 0.000 3/12240 720.0 0.025 0.025 0.026 0.000 0.001 0.000 3/12240 730.0 0.025 0.025 0.026 0.000 0.001 0.000 3/12240 740.0 0.024 0.024 0.026 0.000 0.001 0.000 3/12240 750.0 0.024 0.024 0.025 0.000 0.001 0.000 3/12240 760.0 0.024 0.024 0.025 0.000 0.001 0.000 3/12240 770.0 0.023 0.023 0.025 0.000 0.001 0.000 3/12240 780.0 0.023 0.023 0.024 0.000 0.001 0.000 3/12240 790.0 0.023 0.023 0.024 0.000 0.001 0.000 3/12240 800.0 0.023 0.023 0.024 0.000 0.001 0.000 3/12240 810.0 0.022 0.022 0.023 0.000 0.001 0.000 3/12240 820.0 0.022 0.022 0.023 0.000 0.001 0.000 3/12240 830.0 0.022 0.022 0.023 0.000 0.001 0.000 3/12240 840.0 0.022 0.021 0.023 0.000 0.001 0.000 3/12240 850.0 0.021 0.021 0.022 0.000 0.001 0.000 3/12240 860.0 0.021 0.021 0.022 0.000 0.001 0.000 3/12240 870.0 0.021 0.021 0.022 0.000 0.001 0.000 3/12240 880.0 0.021 0.020 0.022 0.000 0.001 0.000 3/12240 890.0 0.020 0.020 0.021 0.000 0.001 0.000 3/12240 900.0 0.020 0.020 0.021 0.000 0.001 0.000 3/12240 910.0 0.020 0.020 0.021 0.000 0.001 0.000 3/12240 920.0 0.020 0.020 0.021 0.000 0.001 0.000 3/12240 930.0 0.019 0.019 0.020 0.000 0.001 0.000 3/12240 940.0 0.019 0.019 0.020 0.000 0.001 0.000 3/12240 950.0 0.019 0.019 0.020 0.000 0.001 0.000 3/12240 960.0 0.019 0.019 0.020 0.000 0.001 0.000 3/12240 970.0 0.019 0.019 0.020 0.000 0.001 0.000 3/12240 980.0 0.018 0.018 0.019 0.000 0.001 0.000 3/12240 990.0 0.018 0.018 0.019 0.000 0.001 0.000 3/12240 1000.0 0.018 0.018 0.019 0.000 0.001 0.000 3/12240 Thermal conductivity related properties were written into "kappa-m562.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:24:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|