----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:52:19]------------------------- 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 15.336288670049713 0.000000000000000 0.000000000000000 b 0.000000000000000 7.521862969999998 0.000000000000000 c -0.112306065649107 0.000000000000000 16.760206614095193 Atomic positions (fractional): *1 K 0.57711763525741 0.53600144036509 0.38667657436443 39.098 *2 K 0.05888427037200 0.94574978799018 0.60215632970416 39.098 *3 K 0.35725247796535 0.53276412738188 0.00891172551287 39.098 *4 K 0.15497597838096 0.05113051611631 0.02416367105042 39.098 5 K 0.64274752203465 0.03276412738188 0.49108827448713 39.098 6 K 0.94111572962800 0.44574978799018 0.89784367029584 39.098 7 K 0.42288236474259 0.03600144036509 0.11332342563557 39.098 8 K 0.64274752203465 0.46723587261812 0.99108827448713 39.098 9 K 0.57711763525741 0.96399855963491 0.88667657436443 39.098 10 K 0.05888427037200 0.55425021200982 0.10215632970416 39.098 11 K 0.42288236474259 0.46399855963491 0.61332342563557 39.098 12 K 0.15497597838096 0.44886948388369 0.52416367105042 39.098 13 K 0.35725247796535 0.96723587261812 0.50891172551287 39.098 14 K 0.94111572962800 0.05425021200982 0.39784367029584 39.098 15 K 0.84502402161904 0.94886948388369 0.97583632894958 39.098 16 K 0.84502402161904 0.55113051611631 0.47583632894958 39.098 *17 In 0.90753639716713 0.73419379076039 0.24220215325960 114.818 18 In 0.09246360283287 0.23419379076039 0.25779784674040 114.818 19 In 0.90753639716713 0.76580620923961 0.74220215325960 114.818 *20 In 0.81693151627088 0.21915051646987 0.16188020362064 114.818 *21 In 0.59297017809687 0.21519399343924 0.22840547282490 114.818 22 In 0.40702982190313 0.78480600656076 0.77159452717510 114.818 23 In 0.09246360283287 0.26580620923961 0.75779784674040 114.818 24 In 0.81693151627088 0.28084948353013 0.66188020362064 114.818 25 In 0.59297017809687 0.28480600656076 0.72840547282490 114.818 26 In 0.40702982190313 0.71519399343924 0.27159452717510 114.818 27 In 0.18306848372912 0.78084948353013 0.83811979637936 114.818 *28 In 0.31833106882494 0.26212545204093 0.82788320116057 114.818 29 In 0.31833106882494 0.23787454795907 0.32788320116057 114.818 30 In 0.68166893117506 0.76212545204093 0.67211679883943 114.818 31 In 0.18306848372912 0.71915051646987 0.33811979637936 114.818 32 In 0.68166893117506 0.73787454795907 0.17211679883943 114.818 *33 Sb 0.25083007336834 0.16192060068602 0.67345206726604 121.760 *34 Sb 0.52309166860240 0.53753645086302 0.16662418833475 121.760 35 Sb 0.47690833139760 0.46246354913698 0.83337581166525 121.760 *36 Sb 0.75115205076056 0.28044055751582 0.82035596591691 121.760 37 Sb 0.52309166860240 0.96246354913698 0.66662418833475 121.760 38 Sb 0.74916992663166 0.66192060068602 0.82654793273396 121.760 *39 Sb 0.02114693254410 0.97158104738132 0.84342731346477 121.760 40 Sb 0.97885306745590 0.47158104738132 0.65657268653523 121.760 *41 Sb 0.66121588683473 0.05802156902959 0.08660140431035 121.760 42 Sb 0.24884794923944 0.78044055751582 0.67964403408309 121.760 43 Sb 0.33878411316527 0.94197843097041 0.91339859568965 121.760 *44 Sb 0.83341062756355 0.56791578341092 0.10268768885515 121.760 45 Sb 0.16658937243645 0.06791578341092 0.39731231114485 121.760 46 Sb 0.74916992663166 0.83807939931398 0.32654793273396 121.760 47 Sb 0.24884794923944 0.71955944248418 0.17964403408309 121.760 48 Sb 0.66121588683473 0.44197843097041 0.58660140431035 121.760 49 Sb 0.75115205076056 0.21955944248418 0.32035596591691 121.760 50 Sb 0.47690833139760 0.03753645086302 0.33337581166525 121.760 51 Sb 0.33878411316527 0.55802156902959 0.41339859568965 121.760 52 Sb 0.02114693254410 0.52841895261868 0.34342731346477 121.760 53 Sb 0.83341062756355 0.93208421658908 0.60268768885515 121.760 54 Sb 0.97885306745590 0.02841895261868 0.15657268653523 121.760 55 Sb 0.25083007336834 0.33807939931398 0.17345206726604 121.760 56 Sb 0.16658937243645 0.43208421658908 0.89731231114485 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.336288670049713 0.000000000000000 0.000000000000000 b 0.000000000000000 7.521862969999998 0.000000000000000 c -0.112306065649107 0.000000000000000 16.760206614095193 Atomic positions (fractional): *1 K 0.57711763525741 0.53600144036509 0.38667657436443 39.098 > 1 *2 K 0.05888427037200 0.94574978799018 0.60215632970416 39.098 > 2 *3 K 0.35725247796535 0.53276412738188 0.00891172551287 39.098 > 3 *4 K 0.15497597838096 0.05113051611631 0.02416367105042 39.098 > 4 5 K 0.64274752203465 0.03276412738188 0.49108827448713 39.098 > 5 6 K 0.94111572962800 0.44574978799018 0.89784367029584 39.098 > 6 7 K 0.42288236474259 0.03600144036509 0.11332342563557 39.098 > 7 8 K 0.64274752203465 0.46723587261812 0.99108827448713 39.098 > 8 9 K 0.57711763525741 0.96399855963491 0.88667657436443 39.098 > 9 10 K 0.05888427037200 0.55425021200982 0.10215632970416 39.098 > 10 11 K 0.42288236474259 0.46399855963491 0.61332342563557 39.098 > 11 12 K 0.15497597838096 0.44886948388369 0.52416367105042 39.098 > 12 13 K 0.35725247796535 0.96723587261812 0.50891172551287 39.098 > 13 14 K 0.94111572962800 0.05425021200982 0.39784367029584 39.098 > 14 15 K 0.84502402161904 0.94886948388369 0.97583632894958 39.098 > 15 16 K 0.84502402161904 0.55113051611631 0.47583632894958 39.098 > 16 *17 In 0.90753639716713 0.73419379076039 0.24220215325960 114.818 > 17 18 In 0.09246360283287 0.23419379076039 0.25779784674040 114.818 > 18 19 In 0.90753639716713 0.76580620923961 0.74220215325960 114.818 > 19 *20 In 0.81693151627088 0.21915051646987 0.16188020362064 114.818 > 20 *21 In 0.59297017809687 0.21519399343924 0.22840547282490 114.818 > 21 22 In 0.40702982190313 0.78480600656076 0.77159452717510 114.818 > 22 23 In 0.09246360283287 0.26580620923961 0.75779784674040 114.818 > 23 24 In 0.81693151627088 0.28084948353013 0.66188020362064 114.818 > 24 25 In 0.59297017809687 0.28480600656076 0.72840547282490 114.818 > 25 26 In 0.40702982190313 0.71519399343924 0.27159452717510 114.818 > 26 27 In 0.18306848372912 0.78084948353013 0.83811979637936 114.818 > 27 *28 In 0.31833106882494 0.26212545204093 0.82788320116057 114.818 > 28 29 In 0.31833106882494 0.23787454795907 0.32788320116057 114.818 > 29 30 In 0.68166893117506 0.76212545204093 0.67211679883943 114.818 > 30 31 In 0.18306848372912 0.71915051646987 0.33811979637936 114.818 > 31 32 In 0.68166893117506 0.73787454795907 0.17211679883943 114.818 > 32 *33 Sb 0.25083007336834 0.16192060068602 0.67345206726604 121.760 > 33 *34 Sb 0.52309166860240 0.53753645086302 0.16662418833475 121.760 > 34 35 Sb 0.47690833139760 0.46246354913698 0.83337581166525 121.760 > 35 *36 Sb 0.75115205076056 0.28044055751582 0.82035596591691 121.760 > 36 37 Sb 0.52309166860240 0.96246354913698 0.66662418833475 121.760 > 37 38 Sb 0.74916992663166 0.66192060068602 0.82654793273396 121.760 > 38 *39 Sb 0.02114693254410 0.97158104738132 0.84342731346477 121.760 > 39 40 Sb 0.97885306745590 0.47158104738132 0.65657268653523 121.760 > 40 *41 Sb 0.66121588683473 0.05802156902959 0.08660140431035 121.760 > 41 42 Sb 0.24884794923944 0.78044055751582 0.67964403408309 121.760 > 42 43 Sb 0.33878411316527 0.94197843097041 0.91339859568965 121.760 > 43 *44 Sb 0.83341062756355 0.56791578341092 0.10268768885515 121.760 > 44 45 Sb 0.16658937243645 0.06791578341092 0.39731231114485 121.760 > 45 46 Sb 0.74916992663166 0.83807939931398 0.32654793273396 121.760 > 46 47 Sb 0.24884794923944 0.71955944248418 0.17964403408309 121.760 > 47 48 Sb 0.66121588683473 0.44197843097041 0.58660140431035 121.760 > 48 49 Sb 0.75115205076056 0.21955944248418 0.32035596591691 121.760 > 49 50 Sb 0.47690833139760 0.03753645086302 0.33337581166525 121.760 > 50 51 Sb 0.33878411316527 0.55802156902959 0.41339859568965 121.760 > 51 52 Sb 0.02114693254410 0.52841895261868 0.34342731346477 121.760 > 52 53 Sb 0.83341062756355 0.93208421658908 0.60268768885515 121.760 > 53 54 Sb 0.97885306745590 0.02841895261868 0.15657268653523 121.760 > 54 55 Sb 0.25083007336834 0.33807939931398 0.17345206726604 121.760 > 55 56 Sb 0.16658937243645 0.43208421658908 0.89731231114485 121.760 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.336288670049713 0.000000000000000 0.000000000000000 b 0.000000000000000 15.043725939999996 0.000000000000000 c -0.112306065649107 0.000000000000000 16.760206614095193 Atomic positions (fractional): *1 K 0.57711763525741 0.26800072018254 0.38667657436443 39.098 > 1 2 K 0.57711763525741 0.76800072018254 0.38667657436443 39.098 > 1 *3 K 0.05888427037200 0.47287489399509 0.60215632970416 39.098 > 2 4 K 0.05888427037200 0.97287489399509 0.60215632970416 39.098 > 2 *5 K 0.35725247796535 0.26638206369094 0.00891172551287 39.098 > 3 6 K 0.35725247796535 0.76638206369094 0.00891172551287 39.098 > 3 *7 K 0.15497597838096 0.02556525805815 0.02416367105042 39.098 > 4 8 K 0.15497597838096 0.52556525805815 0.02416367105042 39.098 > 4 9 K 0.64274752203465 0.01638206369094 0.49108827448713 39.098 > 5 10 K 0.64274752203465 0.51638206369094 0.49108827448713 39.098 > 5 11 K 0.94111572962800 0.22287489399509 0.89784367029584 39.098 > 6 12 K 0.94111572962800 0.72287489399509 0.89784367029584 39.098 > 6 13 K 0.42288236474259 0.01800072018254 0.11332342563557 39.098 > 7 14 K 0.42288236474259 0.51800072018254 0.11332342563557 39.098 > 7 15 K 0.64274752203465 0.23361793630906 0.99108827448713 39.098 > 8 16 K 0.64274752203465 0.73361793630906 0.99108827448713 39.098 > 8 17 K 0.57711763525741 0.48199927981746 0.88667657436443 39.098 > 9 18 K 0.57711763525741 0.98199927981746 0.88667657436443 39.098 > 9 19 K 0.05888427037200 0.27712510600491 0.10215632970416 39.098 > 10 20 K 0.05888427037200 0.77712510600491 0.10215632970416 39.098 > 10 21 K 0.42288236474259 0.23199927981746 0.61332342563557 39.098 > 11 22 K 0.42288236474259 0.73199927981746 0.61332342563557 39.098 > 11 23 K 0.15497597838096 0.22443474194185 0.52416367105042 39.098 > 12 24 K 0.15497597838096 0.72443474194185 0.52416367105042 39.098 > 12 25 K 0.35725247796535 0.48361793630906 0.50891172551287 39.098 > 13 26 K 0.35725247796535 0.98361793630906 0.50891172551287 39.098 > 13 27 K 0.94111572962800 0.02712510600491 0.39784367029584 39.098 > 14 28 K 0.94111572962800 0.52712510600491 0.39784367029584 39.098 > 14 29 K 0.84502402161904 0.47443474194185 0.97583632894958 39.098 > 15 30 K 0.84502402161904 0.97443474194185 0.97583632894958 39.098 > 15 31 K 0.84502402161904 0.27556525805815 0.47583632894958 39.098 > 16 32 K 0.84502402161904 0.77556525805815 0.47583632894958 39.098 > 16 *33 In 0.90753639716713 0.36709689538019 0.24220215325960 114.818 > 17 34 In 0.90753639716713 0.86709689538019 0.24220215325960 114.818 > 17 35 In 0.09246360283287 0.11709689538019 0.25779784674040 114.818 > 18 36 In 0.09246360283287 0.61709689538019 0.25779784674040 114.818 > 18 37 In 0.90753639716713 0.38290310461981 0.74220215325960 114.818 > 19 38 In 0.90753639716713 0.88290310461981 0.74220215325960 114.818 > 19 *39 In 0.81693151627088 0.10957525823493 0.16188020362064 114.818 > 20 40 In 0.81693151627088 0.60957525823493 0.16188020362064 114.818 > 20 *41 In 0.59297017809687 0.10759699671962 0.22840547282490 114.818 > 21 42 In 0.59297017809687 0.60759699671962 0.22840547282490 114.818 > 21 43 In 0.40702982190313 0.39240300328038 0.77159452717510 114.818 > 22 44 In 0.40702982190313 0.89240300328038 0.77159452717510 114.818 > 22 45 In 0.09246360283287 0.13290310461981 0.75779784674040 114.818 > 23 46 In 0.09246360283287 0.63290310461981 0.75779784674040 114.818 > 23 47 In 0.81693151627088 0.14042474176507 0.66188020362064 114.818 > 24 48 In 0.81693151627088 0.64042474176507 0.66188020362064 114.818 > 24 49 In 0.59297017809687 0.14240300328038 0.72840547282490 114.818 > 25 50 In 0.59297017809687 0.64240300328038 0.72840547282490 114.818 > 25 51 In 0.40702982190313 0.35759699671962 0.27159452717510 114.818 > 26 52 In 0.40702982190313 0.85759699671962 0.27159452717510 114.818 > 26 53 In 0.18306848372912 0.39042474176507 0.83811979637936 114.818 > 27 54 In 0.18306848372912 0.89042474176507 0.83811979637936 114.818 > 27 *55 In 0.31833106882494 0.13106272602047 0.82788320116057 114.818 > 28 56 In 0.31833106882494 0.63106272602047 0.82788320116057 114.818 > 28 57 In 0.31833106882494 0.11893727397953 0.32788320116057 114.818 > 29 58 In 0.31833106882494 0.61893727397953 0.32788320116057 114.818 > 29 59 In 0.68166893117506 0.38106272602047 0.67211679883943 114.818 > 30 60 In 0.68166893117506 0.88106272602047 0.67211679883943 114.818 > 30 61 In 0.18306848372912 0.35957525823493 0.33811979637936 114.818 > 31 62 In 0.18306848372912 0.85957525823493 0.33811979637936 114.818 > 31 63 In 0.68166893117506 0.36893727397953 0.17211679883943 114.818 > 32 64 In 0.68166893117506 0.86893727397953 0.17211679883943 114.818 > 32 *65 Sb 0.25083007336834 0.08096030034301 0.67345206726604 121.760 > 33 66 Sb 0.25083007336834 0.58096030034301 0.67345206726604 121.760 > 33 *67 Sb 0.52309166860240 0.26876822543151 0.16662418833475 121.760 > 34 68 Sb 0.52309166860240 0.76876822543151 0.16662418833475 121.760 > 34 69 Sb 0.47690833139760 0.23123177456849 0.83337581166525 121.760 > 35 70 Sb 0.47690833139760 0.73123177456849 0.83337581166525 121.760 > 35 *71 Sb 0.75115205076056 0.14022027875791 0.82035596591691 121.760 > 36 72 Sb 0.75115205076056 0.64022027875791 0.82035596591691 121.760 > 36 73 Sb 0.52309166860240 0.48123177456849 0.66662418833475 121.760 > 37 74 Sb 0.52309166860240 0.98123177456849 0.66662418833475 121.760 > 37 75 Sb 0.74916992663166 0.33096030034301 0.82654793273396 121.760 > 38 76 Sb 0.74916992663166 0.83096030034301 0.82654793273396 121.760 > 38 *77 Sb 0.02114693254410 0.48579052369066 0.84342731346477 121.760 > 39 78 Sb 0.02114693254410 0.98579052369066 0.84342731346477 121.760 > 39 79 Sb 0.97885306745590 0.23579052369066 0.65657268653523 121.760 > 40 80 Sb 0.97885306745590 0.73579052369066 0.65657268653523 121.760 > 40 *81 Sb 0.66121588683473 0.02901078451479 0.08660140431035 121.760 > 41 82 Sb 0.66121588683473 0.52901078451479 0.08660140431035 121.760 > 41 83 Sb 0.24884794923944 0.39022027875791 0.67964403408309 121.760 > 42 84 Sb 0.24884794923944 0.89022027875791 0.67964403408309 121.760 > 42 85 Sb 0.33878411316527 0.47098921548521 0.91339859568965 121.760 > 43 86 Sb 0.33878411316527 0.97098921548521 0.91339859568965 121.760 > 43 *87 Sb 0.83341062756355 0.28395789170546 0.10268768885515 121.760 > 44 88 Sb 0.83341062756355 0.78395789170546 0.10268768885515 121.760 > 44 89 Sb 0.16658937243645 0.03395789170546 0.39731231114485 121.760 > 45 90 Sb 0.16658937243645 0.53395789170546 0.39731231114485 121.760 > 45 91 Sb 0.74916992663166 0.41903969965699 0.32654793273396 121.760 > 46 92 Sb 0.74916992663166 0.91903969965699 0.32654793273396 121.760 > 46 93 Sb 0.24884794923944 0.35977972124209 0.17964403408309 121.760 > 47 94 Sb 0.24884794923944 0.85977972124209 0.17964403408309 121.760 > 47 95 Sb 0.66121588683473 0.22098921548521 0.58660140431035 121.760 > 48 96 Sb 0.66121588683473 0.72098921548521 0.58660140431035 121.760 > 48 97 Sb 0.75115205076056 0.10977972124209 0.32035596591691 121.760 > 49 98 Sb 0.75115205076056 0.60977972124209 0.32035596591691 121.760 > 49 99 Sb 0.47690833139760 0.01876822543151 0.33337581166525 121.760 > 50 100 Sb 0.47690833139760 0.51876822543151 0.33337581166525 121.760 > 50 101 Sb 0.33878411316527 0.27901078451479 0.41339859568965 121.760 > 51 102 Sb 0.33878411316527 0.77901078451479 0.41339859568965 121.760 > 51 103 Sb 0.02114693254410 0.26420947630934 0.34342731346477 121.760 > 52 104 Sb 0.02114693254410 0.76420947630934 0.34342731346477 121.760 > 52 105 Sb 0.83341062756355 0.46604210829454 0.60268768885515 121.760 > 53 106 Sb 0.83341062756355 0.96604210829454 0.60268768885515 121.760 > 53 107 Sb 0.97885306745590 0.01420947630934 0.15657268653523 121.760 > 54 108 Sb 0.97885306745590 0.51420947630934 0.15657268653523 121.760 > 54 109 Sb 0.25083007336834 0.16903969965699 0.17345206726604 121.760 > 55 110 Sb 0.25083007336834 0.66903969965699 0.17345206726604 121.760 > 55 111 Sb 0.16658937243645 0.21604210829454 0.89731231114485 121.760 > 56 112 Sb 0.16658937243645 0.71604210829454 0.89731231114485 121.760 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.5303192 0.0000000 0.1976397 0.0000000 17.4975514 0.0000000 0.1977809 0.0000000 9.9777086 -------------------------- Born effective charges -------------------------- 1 K 1.4282709 0.0205990 0.1241931 -0.0968118 1.4067371 -0.0070874 0.2288104 -0.0782208 1.3970027 2 K 1.3088953 0.1011469 -0.1772592 0.2442943 1.2649788 -0.0367336 -0.1994834 -0.0440944 1.4357204 3 K 1.0248404 0.0095705 0.1207814 0.0607540 0.9043534 -0.0518052 0.1697146 -0.1052836 2.0903269 4 K 1.0032533 -0.0135886 -0.0994671 -0.0050825 1.0032992 0.0050378 -0.2195784 -0.0657387 2.1252299 5 K 1.0248404 -0.0095705 0.1207814 -0.0607540 0.9043534 0.0518052 0.1697146 0.1052836 2.0903269 6 K 1.3088953 -0.1011469 -0.1772592 -0.2442943 1.2649788 0.0367336 -0.1994834 0.0440944 1.4357204 7 K 1.4282709 -0.0205990 0.1241931 0.0968118 1.4067371 0.0070874 0.2288104 0.0782208 1.3970027 8 K 1.0248404 0.0095705 0.1207814 0.0607540 0.9043534 -0.0518052 0.1697146 -0.1052836 2.0903269 9 K 1.4282709 -0.0205990 0.1241931 0.0968118 1.4067371 0.0070874 0.2288104 0.0782208 1.3970027 10 K 1.3088953 -0.1011469 -0.1772592 -0.2442943 1.2649788 0.0367336 -0.1994834 0.0440944 1.4357204 11 K 1.4282709 0.0205990 0.1241931 -0.0968118 1.4067371 -0.0070874 0.2288104 -0.0782208 1.3970027 12 K 1.0032533 0.0135886 -0.0994671 0.0050825 1.0032992 -0.0050378 -0.2195784 0.0657387 2.1252299 13 K 1.0248404 -0.0095705 0.1207814 -0.0607540 0.9043534 0.0518052 0.1697146 0.1052836 2.0903269 14 K 1.3088953 0.1011469 -0.1772592 0.2442943 1.2649788 -0.0367336 -0.1994834 -0.0440944 1.4357204 15 K 1.0032533 -0.0135886 -0.0994671 -0.0050825 1.0032992 0.0050378 -0.2195784 -0.0657387 2.1252299 16 K 1.0032533 0.0135886 -0.0994671 0.0050825 1.0032992 -0.0050378 -0.2195784 0.0657387 2.1252299 17 In 2.5214132 -0.2776427 0.7465524 -0.0086479 2.1807016 -0.4710948 0.3232773 -0.0222200 0.6474635 18 In 2.5214132 0.2776427 0.7465524 0.0086479 2.1807016 0.4710948 0.3232773 0.0222200 0.6474635 19 In 2.5214132 0.2776427 0.7465524 0.0086479 2.1807016 0.4710948 0.3232773 0.0222200 0.6474635 20 In 2.7623277 -0.2036207 -0.3044673 0.5156891 2.3069810 -0.8119781 0.1354196 -0.0886133 0.7805262 21 In 2.5494167 0.0812075 -0.9466685 -0.7162371 2.1499364 -1.1089060 -0.2210697 -0.1383146 0.6740726 22 In 2.5494167 0.0812075 -0.9466685 -0.7162371 2.1499364 -1.1089060 -0.2210697 -0.1383146 0.6740726 23 In 2.5214132 -0.2776427 0.7465524 -0.0086479 2.1807016 -0.4710948 0.3232773 -0.0222200 0.6474635 24 In 2.7623277 0.2036207 -0.3044673 -0.5156891 2.3069810 0.8119781 0.1354196 0.0886133 0.7805262 25 In 2.5494167 -0.0812075 -0.9466685 0.7162371 2.1499364 1.1089060 -0.2210697 0.1383146 0.6740726 26 In 2.5494167 -0.0812075 -0.9466685 0.7162371 2.1499364 1.1089060 -0.2210697 0.1383146 0.6740726 27 In 2.7623277 -0.2036207 -0.3044673 0.5156891 2.3069810 -0.8119781 0.1354196 -0.0886133 0.7805262 28 In 2.8041991 0.3856970 0.0788966 0.0407118 2.2673758 0.0559592 -0.1253877 0.0990752 0.6187838 29 In 2.8041991 -0.3856970 0.0788966 -0.0407118 2.2673758 -0.0559592 -0.1253877 -0.0990752 0.6187838 30 In 2.8041991 -0.3856970 0.0788966 -0.0407118 2.2673758 -0.0559592 -0.1253877 -0.0990752 0.6187838 31 In 2.7623277 0.2036207 -0.3044673 -0.5156891 2.3069810 0.8119781 0.1354196 0.0886133 0.7805262 32 In 2.8041991 0.3856970 0.0788966 0.0407118 2.2673758 0.0559592 -0.1253877 0.0990752 0.6187838 33 Sb -1.7123779 -0.1671499 0.2615873 0.0727840 -1.2741934 -0.0419312 0.0581635 0.1402152 -1.4713127 34 Sb -2.6578111 -0.2332210 0.0434201 0.2573027 -2.8812747 -0.0008580 0.0156700 0.0094854 -1.2719160 35 Sb -2.6578111 -0.2332210 0.0434201 0.2573027 -2.8812747 -0.0008580 0.0156700 0.0094854 -1.2719160 36 Sb -2.2987156 0.0184323 -0.0558679 -0.0768672 -1.1998619 -0.1883199 0.0648350 0.2286620 -1.7462943 37 Sb -2.6578111 0.2332210 0.0434201 -0.2573027 -2.8812747 0.0008580 0.0156700 -0.0094854 -1.2719160 38 Sb -1.7123779 0.1671499 0.2615873 -0.0727840 -1.2741934 0.0419312 0.0581635 -0.1402152 -1.4713127 39 Sb -2.7238392 0.2312162 0.0878507 -0.4626708 -2.5474173 0.1190706 0.0139322 0.0377002 -1.4517090 40 Sb -2.7238392 -0.2312162 0.0878507 0.4626708 -2.5474173 -0.1190706 0.0139322 -0.0377002 -1.4517090 41 Sb -3.0628142 0.1805128 -0.1046956 -0.3216327 -2.6929888 0.1164657 -0.4689870 -0.0572171 -2.0389907 42 Sb -2.2987156 -0.0184323 -0.0558679 0.0768672 -1.1998619 0.1883199 0.0648350 -0.2286620 -1.7462943 43 Sb -3.0628142 0.1805128 -0.1046956 -0.3216327 -2.6929888 0.1164657 -0.4689870 -0.0572171 -2.0389907 44 Sb -2.9470584 -0.2064630 0.2251442 0.2855617 -2.8886272 -0.2572194 0.2246837 -0.1076694 -1.7889034 45 Sb -2.9470584 0.2064630 0.2251442 -0.2855617 -2.8886272 0.2572194 0.2246837 0.1076694 -1.7889034 46 Sb -1.7123779 -0.1671499 0.2615873 0.0727840 -1.2741934 -0.0419312 0.0581635 0.1402152 -1.4713127 47 Sb -2.2987156 0.0184323 -0.0558679 -0.0768672 -1.1998619 -0.1883199 0.0648350 0.2286620 -1.7462943 48 Sb -3.0628142 -0.1805128 -0.1046956 0.3216327 -2.6929888 -0.1164657 -0.4689870 0.0572171 -2.0389907 49 Sb -2.2987156 -0.0184323 -0.0558679 0.0768672 -1.1998619 0.1883199 0.0648350 -0.2286620 -1.7462943 50 Sb -2.6578111 0.2332210 0.0434201 -0.2573027 -2.8812747 0.0008580 0.0156700 -0.0094854 -1.2719160 51 Sb -3.0628142 -0.1805128 -0.1046956 0.3216327 -2.6929888 -0.1164657 -0.4689870 0.0572171 -2.0389907 52 Sb -2.7238392 -0.2312162 0.0878507 0.4626708 -2.5474173 -0.1190706 0.0139322 -0.0377002 -1.4517090 53 Sb -2.9470584 0.2064630 0.2251442 -0.2855617 -2.8886272 0.2572194 0.2246837 0.1076694 -1.7889034 54 Sb -2.7238392 0.2312162 0.0878507 -0.4626708 -2.5474173 0.1190706 0.0139322 0.0377002 -1.4517090 55 Sb -1.7123779 0.1671499 0.2615873 -0.0727840 -1.2741934 0.0419312 0.0581635 -0.1402152 -1.4713127 56 Sb -2.9470584 -0.2064630 0.2251442 0.2855617 -2.8886272 -0.2572194 0.2246837 -0.1076694 -1.7889034 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 230 eigenvectors found. (2) Block: 500 / 568 (2) 224 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 84 (1) Compute compressed projector. (1) Use standard solver. (1) 56 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 230 eigenvectors found. (2) Block: 500 / 568 (2) 224 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 84 (1) Compute compressed projector. (1) Use standard solver. (1) 56 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 56), data: (1568, 84) @ (84, 56) |-- (568, 540), data: False |-- (568, 28), data: (568, 56) @ (56, 28) |-- (68, 58), data: True |-- (250, 224), data: True |-- (250, 230), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 226), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 25), data: (500, 53) @ (53, 25) |-- (250, 225), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 56), data: (1568, 84) @ (84, 56) |-- (568, 540), data: False |-- (568, 28), data: (568, 56) @ (56, 28) |-- (68, 58), data: True |-- (250, 224), data: True |-- (250, 230), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 226), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 25), data: (500, 53) @ (53, 25) |-- (250, 225), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 1.905 Solver_block: 200 / 1680 - Time: 1.645 Solver_block: 300 / 1680 - Time: 1.651 Solver_block: 400 / 1680 - Time: 1.653 Solver_block: 500 / 1680 - Time: 1.650 Solver_block: 600 / 1680 - Time: 1.651 Solver_block: 700 / 1680 - Time: 1.651 Solver_block: 800 / 1680 - Time: 1.651 Solver_block: 900 / 1680 - Time: 1.653 Solver_block: 1000 / 1680 - Time: 1.651 Solver_block: 1100 / 1680 - Time: 1.652 Solver_block: 1200 / 1680 - Time: 1.653 Solver_block: 1300 / 1680 - Time: 1.648 Solver_block: 1400 / 1680 - Time: 1.651 Solver_block: 1500 / 1680 - Time: 1.652 Solver_block: 1600 / 1680 - Time: 1.652 Solver_block: 1680 / 1680 - Time: 1.377 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 28.877 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 230 eigenvectors found. (2) Block: 500 / 568 (2) 224 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 84 (1) Compute compressed projector. (1) Use standard solver. (1) 56 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 230 eigenvectors found. (2) Block: 500 / 568 (2) 224 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 84 (1) Compute compressed projector. (1) Use standard solver. (1) 56 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 56), data: (1568, 84) @ (84, 56) |-- (568, 540), data: False |-- (568, 28), data: (568, 56) @ (56, 28) |-- (68, 58), data: True |-- (250, 224), data: True |-- (250, 230), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 226), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 25), data: (500, 53) @ (53, 25) |-- (250, 225), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 56), data: (1568, 84) @ (84, 56) |-- (568, 540), data: False |-- (568, 28), data: (568, 56) @ (56, 28) |-- (68, 58), data: True |-- (250, 224), data: True |-- (250, 230), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 226), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 25), data: (500, 53) @ (53, 25) |-- (250, 225), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:53:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:54:00]------------------------- 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 15.336288670049713 0.000000000000000 0.000000000000000 b 0.000000000000000 7.521862969999998 0.000000000000000 c -0.112306065649107 0.000000000000000 16.760206614095193 Atomic positions (fractional): 1 K 0.57711763525741 0.53600144036509 0.38667657436443 39.098 2 K 0.05888427037200 0.94574978799018 0.60215632970416 39.098 3 K 0.35725247796535 0.53276412738188 0.00891172551287 39.098 4 K 0.15497597838096 0.05113051611631 0.02416367105042 39.098 5 K 0.64274752203465 0.03276412738188 0.49108827448713 39.098 6 K 0.94111572962800 0.44574978799018 0.89784367029584 39.098 7 K 0.42288236474259 0.03600144036509 0.11332342563557 39.098 8 K 0.64274752203465 0.46723587261812 0.99108827448713 39.098 9 K 0.57711763525741 0.96399855963491 0.88667657436443 39.098 10 K 0.05888427037200 0.55425021200982 0.10215632970416 39.098 11 K 0.42288236474259 0.46399855963491 0.61332342563557 39.098 12 K 0.15497597838096 0.44886948388369 0.52416367105042 39.098 13 K 0.35725247796535 0.96723587261812 0.50891172551287 39.098 14 K 0.94111572962800 0.05425021200982 0.39784367029584 39.098 15 K 0.84502402161904 0.94886948388369 0.97583632894958 39.098 16 K 0.84502402161904 0.55113051611631 0.47583632894958 39.098 17 In 0.90753639716713 0.73419379076039 0.24220215325960 114.818 18 In 0.09246360283287 0.23419379076039 0.25779784674040 114.818 19 In 0.90753639716713 0.76580620923961 0.74220215325960 114.818 20 In 0.81693151627088 0.21915051646987 0.16188020362064 114.818 21 In 0.59297017809687 0.21519399343924 0.22840547282490 114.818 22 In 0.40702982190313 0.78480600656076 0.77159452717510 114.818 23 In 0.09246360283287 0.26580620923961 0.75779784674040 114.818 24 In 0.81693151627088 0.28084948353013 0.66188020362064 114.818 25 In 0.59297017809687 0.28480600656076 0.72840547282490 114.818 26 In 0.40702982190313 0.71519399343924 0.27159452717510 114.818 27 In 0.18306848372912 0.78084948353013 0.83811979637936 114.818 28 In 0.31833106882494 0.26212545204093 0.82788320116057 114.818 29 In 0.31833106882494 0.23787454795907 0.32788320116057 114.818 30 In 0.68166893117506 0.76212545204093 0.67211679883943 114.818 31 In 0.18306848372912 0.71915051646987 0.33811979637936 114.818 32 In 0.68166893117506 0.73787454795907 0.17211679883943 114.818 33 Sb 0.25083007336834 0.16192060068602 0.67345206726604 121.760 34 Sb 0.52309166860240 0.53753645086302 0.16662418833475 121.760 35 Sb 0.47690833139760 0.46246354913698 0.83337581166525 121.760 36 Sb 0.75115205076056 0.28044055751582 0.82035596591691 121.760 37 Sb 0.52309166860240 0.96246354913698 0.66662418833475 121.760 38 Sb 0.74916992663166 0.66192060068602 0.82654793273396 121.760 39 Sb 0.02114693254410 0.97158104738132 0.84342731346477 121.760 40 Sb 0.97885306745590 0.47158104738132 0.65657268653523 121.760 41 Sb 0.66121588683473 0.05802156902959 0.08660140431035 121.760 42 Sb 0.24884794923944 0.78044055751582 0.67964403408309 121.760 43 Sb 0.33878411316527 0.94197843097041 0.91339859568965 121.760 44 Sb 0.83341062756355 0.56791578341092 0.10268768885515 121.760 45 Sb 0.16658937243645 0.06791578341092 0.39731231114485 121.760 46 Sb 0.74916992663166 0.83807939931398 0.32654793273396 121.760 47 Sb 0.24884794923944 0.71955944248418 0.17964403408309 121.760 48 Sb 0.66121588683473 0.44197843097041 0.58660140431035 121.760 49 Sb 0.75115205076056 0.21955944248418 0.32035596591691 121.760 50 Sb 0.47690833139760 0.03753645086302 0.33337581166525 121.760 51 Sb 0.33878411316527 0.55802156902959 0.41339859568965 121.760 52 Sb 0.02114693254410 0.52841895261868 0.34342731346477 121.760 53 Sb 0.83341062756355 0.93208421658908 0.60268768885515 121.760 54 Sb 0.97885306745590 0.02841895261868 0.15657268653523 121.760 55 Sb 0.25083007336834 0.33807939931398 0.17345206726604 121.760 56 Sb 0.16658937243645 0.43208421658908 0.89731231114485 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.336288670049713 0.000000000000000 0.000000000000000 b 0.000000000000000 15.043725939999996 0.000000000000000 c -0.112306065649107 0.000000000000000 16.760206614095193 Atomic positions (fractional): 1 K 0.57711763525741 0.26800072018254 0.38667657436443 39.098 > 1 2 K 0.57711763525741 0.76800072018254 0.38667657436443 39.098 > 1 3 K 0.05888427037200 0.47287489399509 0.60215632970416 39.098 > 3 4 K 0.05888427037200 0.97287489399509 0.60215632970416 39.098 > 3 5 K 0.35725247796535 0.26638206369094 0.00891172551287 39.098 > 5 6 K 0.35725247796535 0.76638206369094 0.00891172551287 39.098 > 5 7 K 0.15497597838096 0.02556525805815 0.02416367105042 39.098 > 7 8 K 0.15497597838096 0.52556525805815 0.02416367105042 39.098 > 7 9 K 0.64274752203465 0.01638206369094 0.49108827448713 39.098 > 9 10 K 0.64274752203465 0.51638206369094 0.49108827448713 39.098 > 9 11 K 0.94111572962800 0.22287489399509 0.89784367029584 39.098 > 11 12 K 0.94111572962800 0.72287489399509 0.89784367029584 39.098 > 11 13 K 0.42288236474259 0.01800072018254 0.11332342563557 39.098 > 13 14 K 0.42288236474259 0.51800072018254 0.11332342563557 39.098 > 13 15 K 0.64274752203465 0.23361793630906 0.99108827448713 39.098 > 15 16 K 0.64274752203465 0.73361793630906 0.99108827448713 39.098 > 15 17 K 0.57711763525741 0.48199927981746 0.88667657436443 39.098 > 17 18 K 0.57711763525741 0.98199927981746 0.88667657436443 39.098 > 17 19 K 0.05888427037200 0.27712510600491 0.10215632970416 39.098 > 19 20 K 0.05888427037200 0.77712510600491 0.10215632970416 39.098 > 19 21 K 0.42288236474259 0.23199927981746 0.61332342563557 39.098 > 21 22 K 0.42288236474259 0.73199927981746 0.61332342563557 39.098 > 21 23 K 0.15497597838096 0.22443474194185 0.52416367105042 39.098 > 23 24 K 0.15497597838096 0.72443474194185 0.52416367105042 39.098 > 23 25 K 0.35725247796535 0.48361793630906 0.50891172551287 39.098 > 25 26 K 0.35725247796535 0.98361793630906 0.50891172551287 39.098 > 25 27 K 0.94111572962800 0.02712510600491 0.39784367029584 39.098 > 27 28 K 0.94111572962800 0.52712510600491 0.39784367029584 39.098 > 27 29 K 0.84502402161904 0.47443474194185 0.97583632894958 39.098 > 29 30 K 0.84502402161904 0.97443474194185 0.97583632894958 39.098 > 29 31 K 0.84502402161904 0.27556525805815 0.47583632894958 39.098 > 31 32 K 0.84502402161904 0.77556525805815 0.47583632894958 39.098 > 31 33 In 0.90753639716713 0.36709689538019 0.24220215325960 114.818 > 33 34 In 0.90753639716713 0.86709689538019 0.24220215325960 114.818 > 33 35 In 0.09246360283287 0.11709689538019 0.25779784674040 114.818 > 35 36 In 0.09246360283287 0.61709689538019 0.25779784674040 114.818 > 35 37 In 0.90753639716713 0.38290310461981 0.74220215325960 114.818 > 37 38 In 0.90753639716713 0.88290310461981 0.74220215325960 114.818 > 37 39 In 0.81693151627088 0.10957525823493 0.16188020362064 114.818 > 39 40 In 0.81693151627088 0.60957525823493 0.16188020362064 114.818 > 39 41 In 0.59297017809687 0.10759699671962 0.22840547282490 114.818 > 41 42 In 0.59297017809687 0.60759699671962 0.22840547282490 114.818 > 41 43 In 0.40702982190313 0.39240300328038 0.77159452717510 114.818 > 43 44 In 0.40702982190313 0.89240300328038 0.77159452717510 114.818 > 43 45 In 0.09246360283287 0.13290310461981 0.75779784674040 114.818 > 45 46 In 0.09246360283287 0.63290310461981 0.75779784674040 114.818 > 45 47 In 0.81693151627088 0.14042474176507 0.66188020362064 114.818 > 47 48 In 0.81693151627088 0.64042474176507 0.66188020362064 114.818 > 47 49 In 0.59297017809687 0.14240300328038 0.72840547282490 114.818 > 49 50 In 0.59297017809687 0.64240300328038 0.72840547282490 114.818 > 49 51 In 0.40702982190313 0.35759699671962 0.27159452717510 114.818 > 51 52 In 0.40702982190313 0.85759699671962 0.27159452717510 114.818 > 51 53 In 0.18306848372912 0.39042474176507 0.83811979637936 114.818 > 53 54 In 0.18306848372912 0.89042474176507 0.83811979637936 114.818 > 53 55 In 0.31833106882494 0.13106272602047 0.82788320116057 114.818 > 55 56 In 0.31833106882494 0.63106272602047 0.82788320116057 114.818 > 55 57 In 0.31833106882494 0.11893727397953 0.32788320116057 114.818 > 57 58 In 0.31833106882494 0.61893727397953 0.32788320116057 114.818 > 57 59 In 0.68166893117506 0.38106272602047 0.67211679883943 114.818 > 59 60 In 0.68166893117506 0.88106272602047 0.67211679883943 114.818 > 59 61 In 0.18306848372912 0.35957525823493 0.33811979637936 114.818 > 61 62 In 0.18306848372912 0.85957525823493 0.33811979637936 114.818 > 61 63 In 0.68166893117506 0.36893727397953 0.17211679883943 114.818 > 63 64 In 0.68166893117506 0.86893727397953 0.17211679883943 114.818 > 63 65 Sb 0.25083007336834 0.08096030034301 0.67345206726604 121.760 > 65 66 Sb 0.25083007336834 0.58096030034301 0.67345206726604 121.760 > 65 67 Sb 0.52309166860240 0.26876822543151 0.16662418833475 121.760 > 67 68 Sb 0.52309166860240 0.76876822543151 0.16662418833475 121.760 > 67 69 Sb 0.47690833139760 0.23123177456849 0.83337581166525 121.760 > 69 70 Sb 0.47690833139760 0.73123177456849 0.83337581166525 121.760 > 69 71 Sb 0.75115205076056 0.14022027875791 0.82035596591691 121.760 > 71 72 Sb 0.75115205076056 0.64022027875791 0.82035596591691 121.760 > 71 73 Sb 0.52309166860240 0.48123177456849 0.66662418833475 121.760 > 73 74 Sb 0.52309166860240 0.98123177456849 0.66662418833475 121.760 > 73 75 Sb 0.74916992663166 0.33096030034301 0.82654793273396 121.760 > 75 76 Sb 0.74916992663166 0.83096030034301 0.82654793273396 121.760 > 75 77 Sb 0.02114693254410 0.48579052369066 0.84342731346477 121.760 > 77 78 Sb 0.02114693254410 0.98579052369066 0.84342731346477 121.760 > 77 79 Sb 0.97885306745590 0.23579052369066 0.65657268653523 121.760 > 79 80 Sb 0.97885306745590 0.73579052369066 0.65657268653523 121.760 > 79 81 Sb 0.66121588683473 0.02901078451479 0.08660140431035 121.760 > 81 82 Sb 0.66121588683473 0.52901078451479 0.08660140431035 121.760 > 81 83 Sb 0.24884794923944 0.39022027875791 0.67964403408309 121.760 > 83 84 Sb 0.24884794923944 0.89022027875791 0.67964403408309 121.760 > 83 85 Sb 0.33878411316527 0.47098921548521 0.91339859568965 121.760 > 85 86 Sb 0.33878411316527 0.97098921548521 0.91339859568965 121.760 > 85 87 Sb 0.83341062756355 0.28395789170546 0.10268768885515 121.760 > 87 88 Sb 0.83341062756355 0.78395789170546 0.10268768885515 121.760 > 87 89 Sb 0.16658937243645 0.03395789170546 0.39731231114485 121.760 > 89 90 Sb 0.16658937243645 0.53395789170546 0.39731231114485 121.760 > 89 91 Sb 0.74916992663166 0.41903969965699 0.32654793273396 121.760 > 91 92 Sb 0.74916992663166 0.91903969965699 0.32654793273396 121.760 > 91 93 Sb 0.24884794923944 0.35977972124209 0.17964403408309 121.760 > 93 94 Sb 0.24884794923944 0.85977972124209 0.17964403408309 121.760 > 93 95 Sb 0.66121588683473 0.22098921548521 0.58660140431035 121.760 > 95 96 Sb 0.66121588683473 0.72098921548521 0.58660140431035 121.760 > 95 97 Sb 0.75115205076056 0.10977972124209 0.32035596591691 121.760 > 97 98 Sb 0.75115205076056 0.60977972124209 0.32035596591691 121.760 > 97 99 Sb 0.47690833139760 0.01876822543151 0.33337581166525 121.760 > 99 100 Sb 0.47690833139760 0.51876822543151 0.33337581166525 121.760 > 99 101 Sb 0.33878411316527 0.27901078451479 0.41339859568965 121.760 > 101 102 Sb 0.33878411316527 0.77901078451479 0.41339859568965 121.760 > 101 103 Sb 0.02114693254410 0.26420947630934 0.34342731346477 121.760 > 103 104 Sb 0.02114693254410 0.76420947630934 0.34342731346477 121.760 > 103 105 Sb 0.83341062756355 0.46604210829454 0.60268768885515 121.760 > 105 106 Sb 0.83341062756355 0.96604210829454 0.60268768885515 121.760 > 105 107 Sb 0.97885306745590 0.01420947630934 0.15657268653523 121.760 > 107 108 Sb 0.97885306745590 0.51420947630934 0.15657268653523 121.760 > 107 109 Sb 0.25083007336834 0.16903969965699 0.17345206726604 121.760 > 109 110 Sb 0.25083007336834 0.66903969965699 0.17345206726604 121.760 > 109 111 Sb 0.16658937243645 0.21604210829454 0.89731231114485 121.760 > 111 112 Sb 0.16658937243645 0.71604210829454 0.89731231114485 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.5303192 0.0000000 0.1976397 0.0000000 17.4975514 0.0000000 0.1977809 0.0000000 9.9777086 -------------------------- Born effective charges -------------------------- 1 K 1.4282709 0.0205990 0.1241931 -0.0968118 1.4067371 -0.0070874 0.2288104 -0.0782208 1.3970027 2 K 1.3088953 0.1011469 -0.1772592 0.2442943 1.2649788 -0.0367336 -0.1994834 -0.0440944 1.4357204 3 K 1.0248404 0.0095705 0.1207814 0.0607540 0.9043534 -0.0518052 0.1697146 -0.1052836 2.0903269 4 K 1.0032533 -0.0135886 -0.0994671 -0.0050825 1.0032992 0.0050378 -0.2195784 -0.0657387 2.1252299 5 K 1.0248404 -0.0095705 0.1207814 -0.0607540 0.9043534 0.0518052 0.1697146 0.1052836 2.0903269 6 K 1.3088953 -0.1011469 -0.1772592 -0.2442943 1.2649788 0.0367336 -0.1994834 0.0440944 1.4357204 7 K 1.4282709 -0.0205990 0.1241931 0.0968118 1.4067371 0.0070874 0.2288104 0.0782208 1.3970027 8 K 1.0248404 0.0095705 0.1207814 0.0607540 0.9043534 -0.0518052 0.1697146 -0.1052836 2.0903269 9 K 1.4282709 -0.0205990 0.1241931 0.0968118 1.4067371 0.0070874 0.2288104 0.0782208 1.3970027 10 K 1.3088953 -0.1011469 -0.1772592 -0.2442943 1.2649788 0.0367336 -0.1994834 0.0440944 1.4357204 11 K 1.4282709 0.0205990 0.1241931 -0.0968118 1.4067371 -0.0070874 0.2288104 -0.0782208 1.3970027 12 K 1.0032533 0.0135886 -0.0994671 0.0050825 1.0032992 -0.0050378 -0.2195784 0.0657387 2.1252299 13 K 1.0248404 -0.0095705 0.1207814 -0.0607540 0.9043534 0.0518052 0.1697146 0.1052836 2.0903269 14 K 1.3088953 0.1011469 -0.1772592 0.2442943 1.2649788 -0.0367336 -0.1994834 -0.0440944 1.4357204 15 K 1.0032533 -0.0135886 -0.0994671 -0.0050825 1.0032992 0.0050378 -0.2195784 -0.0657387 2.1252299 16 K 1.0032533 0.0135886 -0.0994671 0.0050825 1.0032992 -0.0050378 -0.2195784 0.0657387 2.1252299 17 In 2.5214132 -0.2776427 0.7465524 -0.0086479 2.1807016 -0.4710948 0.3232773 -0.0222200 0.6474635 18 In 2.5214132 0.2776427 0.7465524 0.0086479 2.1807016 0.4710948 0.3232773 0.0222200 0.6474635 19 In 2.5214132 0.2776427 0.7465524 0.0086479 2.1807016 0.4710948 0.3232773 0.0222200 0.6474635 20 In 2.7623277 -0.2036207 -0.3044673 0.5156891 2.3069810 -0.8119781 0.1354196 -0.0886133 0.7805262 21 In 2.5494167 0.0812075 -0.9466685 -0.7162371 2.1499364 -1.1089060 -0.2210697 -0.1383146 0.6740726 22 In 2.5494167 0.0812075 -0.9466685 -0.7162371 2.1499364 -1.1089060 -0.2210697 -0.1383146 0.6740726 23 In 2.5214132 -0.2776427 0.7465524 -0.0086479 2.1807016 -0.4710948 0.3232773 -0.0222200 0.6474635 24 In 2.7623277 0.2036207 -0.3044673 -0.5156891 2.3069810 0.8119781 0.1354196 0.0886133 0.7805262 25 In 2.5494167 -0.0812075 -0.9466685 0.7162371 2.1499364 1.1089060 -0.2210697 0.1383146 0.6740726 26 In 2.5494167 -0.0812075 -0.9466685 0.7162371 2.1499364 1.1089060 -0.2210697 0.1383146 0.6740726 27 In 2.7623277 -0.2036207 -0.3044673 0.5156891 2.3069810 -0.8119781 0.1354196 -0.0886133 0.7805262 28 In 2.8041991 0.3856970 0.0788966 0.0407118 2.2673758 0.0559592 -0.1253877 0.0990752 0.6187838 29 In 2.8041991 -0.3856970 0.0788966 -0.0407118 2.2673758 -0.0559592 -0.1253877 -0.0990752 0.6187838 30 In 2.8041991 -0.3856970 0.0788966 -0.0407118 2.2673758 -0.0559592 -0.1253877 -0.0990752 0.6187838 31 In 2.7623277 0.2036207 -0.3044673 -0.5156891 2.3069810 0.8119781 0.1354196 0.0886133 0.7805262 32 In 2.8041991 0.3856970 0.0788966 0.0407118 2.2673758 0.0559592 -0.1253877 0.0990752 0.6187838 33 Sb -1.7123779 -0.1671499 0.2615873 0.0727840 -1.2741934 -0.0419312 0.0581635 0.1402152 -1.4713127 34 Sb -2.6578111 -0.2332210 0.0434201 0.2573027 -2.8812747 -0.0008580 0.0156700 0.0094854 -1.2719160 35 Sb -2.6578111 -0.2332210 0.0434201 0.2573027 -2.8812747 -0.0008580 0.0156700 0.0094854 -1.2719160 36 Sb -2.2987156 0.0184323 -0.0558679 -0.0768672 -1.1998619 -0.1883199 0.0648350 0.2286620 -1.7462943 37 Sb -2.6578111 0.2332210 0.0434201 -0.2573027 -2.8812747 0.0008580 0.0156700 -0.0094854 -1.2719160 38 Sb -1.7123779 0.1671499 0.2615873 -0.0727840 -1.2741934 0.0419312 0.0581635 -0.1402152 -1.4713127 39 Sb -2.7238392 0.2312162 0.0878507 -0.4626708 -2.5474173 0.1190706 0.0139322 0.0377002 -1.4517090 40 Sb -2.7238392 -0.2312162 0.0878507 0.4626708 -2.5474173 -0.1190706 0.0139322 -0.0377002 -1.4517090 41 Sb -3.0628142 0.1805128 -0.1046956 -0.3216327 -2.6929888 0.1164657 -0.4689870 -0.0572171 -2.0389907 42 Sb -2.2987156 -0.0184323 -0.0558679 0.0768672 -1.1998619 0.1883199 0.0648350 -0.2286620 -1.7462943 43 Sb -3.0628142 0.1805128 -0.1046956 -0.3216327 -2.6929888 0.1164657 -0.4689870 -0.0572171 -2.0389907 44 Sb -2.9470584 -0.2064630 0.2251442 0.2855617 -2.8886272 -0.2572194 0.2246837 -0.1076694 -1.7889034 45 Sb -2.9470584 0.2064630 0.2251442 -0.2855617 -2.8886272 0.2572194 0.2246837 0.1076694 -1.7889034 46 Sb -1.7123779 -0.1671499 0.2615873 0.0727840 -1.2741934 -0.0419312 0.0581635 0.1402152 -1.4713127 47 Sb -2.2987156 0.0184323 -0.0558679 -0.0768672 -1.1998619 -0.1883199 0.0648350 0.2286620 -1.7462943 48 Sb -3.0628142 -0.1805128 -0.1046956 0.3216327 -2.6929888 -0.1164657 -0.4689870 0.0572171 -2.0389907 49 Sb -2.2987156 -0.0184323 -0.0558679 0.0768672 -1.1998619 0.1883199 0.0648350 -0.2286620 -1.7462943 50 Sb -2.6578111 0.2332210 0.0434201 -0.2573027 -2.8812747 0.0008580 0.0156700 -0.0094854 -1.2719160 51 Sb -3.0628142 -0.1805128 -0.1046956 0.3216327 -2.6929888 -0.1164657 -0.4689870 0.0572171 -2.0389907 52 Sb -2.7238392 -0.2312162 0.0878507 0.4626708 -2.5474173 -0.1190706 0.0139322 -0.0377002 -1.4517090 53 Sb -2.9470584 0.2064630 0.2251442 -0.2855617 -2.8886272 0.2572194 0.2246837 0.1076694 -1.7889034 54 Sb -2.7238392 0.2312162 0.0878507 -0.4626708 -2.5474173 0.1190706 0.0139322 0.0377002 -1.4517090 55 Sb -1.7123779 0.1671499 0.2615873 -0.0727840 -1.2741934 0.0419312 0.0581635 -0.1402152 -1.4713127 56 Sb -2.9470584 -0.2064630 0.2251442 0.2855617 -2.8886272 -0.2572194 0.2246837 -0.1076694 -1.7889034 ---------------------------------------------------------------------------- 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 39, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 41, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 67, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 71, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 77, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 87, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:55:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:55:04]------------------------- 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 15.336288670049713 0.000000000000000 0.000000000000000 b 0.000000000000000 7.521862969999998 0.000000000000000 c -0.112306065649107 0.000000000000000 16.760206614095193 Atomic positions (fractional): 1 K 0.57711763525741 0.53600144036509 0.38667657436443 39.098 2 K 0.05888427037200 0.94574978799018 0.60215632970416 39.098 3 K 0.35725247796535 0.53276412738188 0.00891172551287 39.098 4 K 0.15497597838096 0.05113051611631 0.02416367105042 39.098 5 K 0.64274752203465 0.03276412738188 0.49108827448713 39.098 6 K 0.94111572962800 0.44574978799018 0.89784367029584 39.098 7 K 0.42288236474259 0.03600144036509 0.11332342563557 39.098 8 K 0.64274752203465 0.46723587261812 0.99108827448713 39.098 9 K 0.57711763525741 0.96399855963491 0.88667657436443 39.098 10 K 0.05888427037200 0.55425021200982 0.10215632970416 39.098 11 K 0.42288236474259 0.46399855963491 0.61332342563557 39.098 12 K 0.15497597838096 0.44886948388369 0.52416367105042 39.098 13 K 0.35725247796535 0.96723587261812 0.50891172551287 39.098 14 K 0.94111572962800 0.05425021200982 0.39784367029584 39.098 15 K 0.84502402161904 0.94886948388369 0.97583632894958 39.098 16 K 0.84502402161904 0.55113051611631 0.47583632894958 39.098 17 In 0.90753639716713 0.73419379076039 0.24220215325960 114.818 18 In 0.09246360283287 0.23419379076039 0.25779784674040 114.818 19 In 0.90753639716713 0.76580620923961 0.74220215325960 114.818 20 In 0.81693151627088 0.21915051646987 0.16188020362064 114.818 21 In 0.59297017809687 0.21519399343924 0.22840547282490 114.818 22 In 0.40702982190313 0.78480600656076 0.77159452717510 114.818 23 In 0.09246360283287 0.26580620923961 0.75779784674040 114.818 24 In 0.81693151627088 0.28084948353013 0.66188020362064 114.818 25 In 0.59297017809687 0.28480600656076 0.72840547282490 114.818 26 In 0.40702982190313 0.71519399343924 0.27159452717510 114.818 27 In 0.18306848372912 0.78084948353013 0.83811979637936 114.818 28 In 0.31833106882494 0.26212545204093 0.82788320116057 114.818 29 In 0.31833106882494 0.23787454795907 0.32788320116057 114.818 30 In 0.68166893117506 0.76212545204093 0.67211679883943 114.818 31 In 0.18306848372912 0.71915051646987 0.33811979637936 114.818 32 In 0.68166893117506 0.73787454795907 0.17211679883943 114.818 33 Sb 0.25083007336834 0.16192060068602 0.67345206726604 121.760 34 Sb 0.52309166860240 0.53753645086302 0.16662418833475 121.760 35 Sb 0.47690833139760 0.46246354913698 0.83337581166525 121.760 36 Sb 0.75115205076056 0.28044055751582 0.82035596591691 121.760 37 Sb 0.52309166860240 0.96246354913698 0.66662418833475 121.760 38 Sb 0.74916992663166 0.66192060068602 0.82654793273396 121.760 39 Sb 0.02114693254410 0.97158104738132 0.84342731346477 121.760 40 Sb 0.97885306745590 0.47158104738132 0.65657268653523 121.760 41 Sb 0.66121588683473 0.05802156902959 0.08660140431035 121.760 42 Sb 0.24884794923944 0.78044055751582 0.67964403408309 121.760 43 Sb 0.33878411316527 0.94197843097041 0.91339859568965 121.760 44 Sb 0.83341062756355 0.56791578341092 0.10268768885515 121.760 45 Sb 0.16658937243645 0.06791578341092 0.39731231114485 121.760 46 Sb 0.74916992663166 0.83807939931398 0.32654793273396 121.760 47 Sb 0.24884794923944 0.71955944248418 0.17964403408309 121.760 48 Sb 0.66121588683473 0.44197843097041 0.58660140431035 121.760 49 Sb 0.75115205076056 0.21955944248418 0.32035596591691 121.760 50 Sb 0.47690833139760 0.03753645086302 0.33337581166525 121.760 51 Sb 0.33878411316527 0.55802156902959 0.41339859568965 121.760 52 Sb 0.02114693254410 0.52841895261868 0.34342731346477 121.760 53 Sb 0.83341062756355 0.93208421658908 0.60268768885515 121.760 54 Sb 0.97885306745590 0.02841895261868 0.15657268653523 121.760 55 Sb 0.25083007336834 0.33807939931398 0.17345206726604 121.760 56 Sb 0.16658937243645 0.43208421658908 0.89731231114485 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.336288670049713 0.000000000000000 0.000000000000000 b 0.000000000000000 15.043725939999996 0.000000000000000 c -0.112306065649107 0.000000000000000 16.760206614095193 Atomic positions (fractional): 1 K 0.57711763525741 0.26800072018254 0.38667657436443 39.098 > 1 2 K 0.57711763525741 0.76800072018254 0.38667657436443 39.098 > 1 3 K 0.05888427037200 0.47287489399509 0.60215632970416 39.098 > 3 4 K 0.05888427037200 0.97287489399509 0.60215632970416 39.098 > 3 5 K 0.35725247796535 0.26638206369094 0.00891172551287 39.098 > 5 6 K 0.35725247796535 0.76638206369094 0.00891172551287 39.098 > 5 7 K 0.15497597838096 0.02556525805815 0.02416367105042 39.098 > 7 8 K 0.15497597838096 0.52556525805815 0.02416367105042 39.098 > 7 9 K 0.64274752203465 0.01638206369094 0.49108827448713 39.098 > 9 10 K 0.64274752203465 0.51638206369094 0.49108827448713 39.098 > 9 11 K 0.94111572962800 0.22287489399509 0.89784367029584 39.098 > 11 12 K 0.94111572962800 0.72287489399509 0.89784367029584 39.098 > 11 13 K 0.42288236474259 0.01800072018254 0.11332342563557 39.098 > 13 14 K 0.42288236474259 0.51800072018254 0.11332342563557 39.098 > 13 15 K 0.64274752203465 0.23361793630906 0.99108827448713 39.098 > 15 16 K 0.64274752203465 0.73361793630906 0.99108827448713 39.098 > 15 17 K 0.57711763525741 0.48199927981746 0.88667657436443 39.098 > 17 18 K 0.57711763525741 0.98199927981746 0.88667657436443 39.098 > 17 19 K 0.05888427037200 0.27712510600491 0.10215632970416 39.098 > 19 20 K 0.05888427037200 0.77712510600491 0.10215632970416 39.098 > 19 21 K 0.42288236474259 0.23199927981746 0.61332342563557 39.098 > 21 22 K 0.42288236474259 0.73199927981746 0.61332342563557 39.098 > 21 23 K 0.15497597838096 0.22443474194185 0.52416367105042 39.098 > 23 24 K 0.15497597838096 0.72443474194185 0.52416367105042 39.098 > 23 25 K 0.35725247796535 0.48361793630906 0.50891172551287 39.098 > 25 26 K 0.35725247796535 0.98361793630906 0.50891172551287 39.098 > 25 27 K 0.94111572962800 0.02712510600491 0.39784367029584 39.098 > 27 28 K 0.94111572962800 0.52712510600491 0.39784367029584 39.098 > 27 29 K 0.84502402161904 0.47443474194185 0.97583632894958 39.098 > 29 30 K 0.84502402161904 0.97443474194185 0.97583632894958 39.098 > 29 31 K 0.84502402161904 0.27556525805815 0.47583632894958 39.098 > 31 32 K 0.84502402161904 0.77556525805815 0.47583632894958 39.098 > 31 33 In 0.90753639716713 0.36709689538019 0.24220215325960 114.818 > 33 34 In 0.90753639716713 0.86709689538019 0.24220215325960 114.818 > 33 35 In 0.09246360283287 0.11709689538019 0.25779784674040 114.818 > 35 36 In 0.09246360283287 0.61709689538019 0.25779784674040 114.818 > 35 37 In 0.90753639716713 0.38290310461981 0.74220215325960 114.818 > 37 38 In 0.90753639716713 0.88290310461981 0.74220215325960 114.818 > 37 39 In 0.81693151627088 0.10957525823493 0.16188020362064 114.818 > 39 40 In 0.81693151627088 0.60957525823493 0.16188020362064 114.818 > 39 41 In 0.59297017809687 0.10759699671962 0.22840547282490 114.818 > 41 42 In 0.59297017809687 0.60759699671962 0.22840547282490 114.818 > 41 43 In 0.40702982190313 0.39240300328038 0.77159452717510 114.818 > 43 44 In 0.40702982190313 0.89240300328038 0.77159452717510 114.818 > 43 45 In 0.09246360283287 0.13290310461981 0.75779784674040 114.818 > 45 46 In 0.09246360283287 0.63290310461981 0.75779784674040 114.818 > 45 47 In 0.81693151627088 0.14042474176507 0.66188020362064 114.818 > 47 48 In 0.81693151627088 0.64042474176507 0.66188020362064 114.818 > 47 49 In 0.59297017809687 0.14240300328038 0.72840547282490 114.818 > 49 50 In 0.59297017809687 0.64240300328038 0.72840547282490 114.818 > 49 51 In 0.40702982190313 0.35759699671962 0.27159452717510 114.818 > 51 52 In 0.40702982190313 0.85759699671962 0.27159452717510 114.818 > 51 53 In 0.18306848372912 0.39042474176507 0.83811979637936 114.818 > 53 54 In 0.18306848372912 0.89042474176507 0.83811979637936 114.818 > 53 55 In 0.31833106882494 0.13106272602047 0.82788320116057 114.818 > 55 56 In 0.31833106882494 0.63106272602047 0.82788320116057 114.818 > 55 57 In 0.31833106882494 0.11893727397953 0.32788320116057 114.818 > 57 58 In 0.31833106882494 0.61893727397953 0.32788320116057 114.818 > 57 59 In 0.68166893117506 0.38106272602047 0.67211679883943 114.818 > 59 60 In 0.68166893117506 0.88106272602047 0.67211679883943 114.818 > 59 61 In 0.18306848372912 0.35957525823493 0.33811979637936 114.818 > 61 62 In 0.18306848372912 0.85957525823493 0.33811979637936 114.818 > 61 63 In 0.68166893117506 0.36893727397953 0.17211679883943 114.818 > 63 64 In 0.68166893117506 0.86893727397953 0.17211679883943 114.818 > 63 65 Sb 0.25083007336834 0.08096030034301 0.67345206726604 121.760 > 65 66 Sb 0.25083007336834 0.58096030034301 0.67345206726604 121.760 > 65 67 Sb 0.52309166860240 0.26876822543151 0.16662418833475 121.760 > 67 68 Sb 0.52309166860240 0.76876822543151 0.16662418833475 121.760 > 67 69 Sb 0.47690833139760 0.23123177456849 0.83337581166525 121.760 > 69 70 Sb 0.47690833139760 0.73123177456849 0.83337581166525 121.760 > 69 71 Sb 0.75115205076056 0.14022027875791 0.82035596591691 121.760 > 71 72 Sb 0.75115205076056 0.64022027875791 0.82035596591691 121.760 > 71 73 Sb 0.52309166860240 0.48123177456849 0.66662418833475 121.760 > 73 74 Sb 0.52309166860240 0.98123177456849 0.66662418833475 121.760 > 73 75 Sb 0.74916992663166 0.33096030034301 0.82654793273396 121.760 > 75 76 Sb 0.74916992663166 0.83096030034301 0.82654793273396 121.760 > 75 77 Sb 0.02114693254410 0.48579052369066 0.84342731346477 121.760 > 77 78 Sb 0.02114693254410 0.98579052369066 0.84342731346477 121.760 > 77 79 Sb 0.97885306745590 0.23579052369066 0.65657268653523 121.760 > 79 80 Sb 0.97885306745590 0.73579052369066 0.65657268653523 121.760 > 79 81 Sb 0.66121588683473 0.02901078451479 0.08660140431035 121.760 > 81 82 Sb 0.66121588683473 0.52901078451479 0.08660140431035 121.760 > 81 83 Sb 0.24884794923944 0.39022027875791 0.67964403408309 121.760 > 83 84 Sb 0.24884794923944 0.89022027875791 0.67964403408309 121.760 > 83 85 Sb 0.33878411316527 0.47098921548521 0.91339859568965 121.760 > 85 86 Sb 0.33878411316527 0.97098921548521 0.91339859568965 121.760 > 85 87 Sb 0.83341062756355 0.28395789170546 0.10268768885515 121.760 > 87 88 Sb 0.83341062756355 0.78395789170546 0.10268768885515 121.760 > 87 89 Sb 0.16658937243645 0.03395789170546 0.39731231114485 121.760 > 89 90 Sb 0.16658937243645 0.53395789170546 0.39731231114485 121.760 > 89 91 Sb 0.74916992663166 0.41903969965699 0.32654793273396 121.760 > 91 92 Sb 0.74916992663166 0.91903969965699 0.32654793273396 121.760 > 91 93 Sb 0.24884794923944 0.35977972124209 0.17964403408309 121.760 > 93 94 Sb 0.24884794923944 0.85977972124209 0.17964403408309 121.760 > 93 95 Sb 0.66121588683473 0.22098921548521 0.58660140431035 121.760 > 95 96 Sb 0.66121588683473 0.72098921548521 0.58660140431035 121.760 > 95 97 Sb 0.75115205076056 0.10977972124209 0.32035596591691 121.760 > 97 98 Sb 0.75115205076056 0.60977972124209 0.32035596591691 121.760 > 97 99 Sb 0.47690833139760 0.01876822543151 0.33337581166525 121.760 > 99 100 Sb 0.47690833139760 0.51876822543151 0.33337581166525 121.760 > 99 101 Sb 0.33878411316527 0.27901078451479 0.41339859568965 121.760 > 101 102 Sb 0.33878411316527 0.77901078451479 0.41339859568965 121.760 > 101 103 Sb 0.02114693254410 0.26420947630934 0.34342731346477 121.760 > 103 104 Sb 0.02114693254410 0.76420947630934 0.34342731346477 121.760 > 103 105 Sb 0.83341062756355 0.46604210829454 0.60268768885515 121.760 > 105 106 Sb 0.83341062756355 0.96604210829454 0.60268768885515 121.760 > 105 107 Sb 0.97885306745590 0.01420947630934 0.15657268653523 121.760 > 107 108 Sb 0.97885306745590 0.51420947630934 0.15657268653523 121.760 > 107 109 Sb 0.25083007336834 0.16903969965699 0.17345206726604 121.760 > 109 110 Sb 0.25083007336834 0.66903969965699 0.17345206726604 121.760 > 109 111 Sb 0.16658937243645 0.21604210829454 0.89731231114485 121.760 > 111 112 Sb 0.16658937243645 0.71604210829454 0.89731231114485 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.5303192 0.0000000 0.1976397 0.0000000 17.4975514 0.0000000 0.1977809 0.0000000 9.9777086 -------------------------- Born effective charges -------------------------- 1 K 1.4282709 0.0205990 0.1241931 -0.0968118 1.4067371 -0.0070874 0.2288104 -0.0782208 1.3970027 2 K 1.3088953 0.1011469 -0.1772592 0.2442943 1.2649788 -0.0367336 -0.1994834 -0.0440944 1.4357204 3 K 1.0248404 0.0095705 0.1207814 0.0607540 0.9043534 -0.0518052 0.1697146 -0.1052836 2.0903269 4 K 1.0032533 -0.0135886 -0.0994671 -0.0050825 1.0032992 0.0050378 -0.2195784 -0.0657387 2.1252299 5 K 1.0248404 -0.0095705 0.1207814 -0.0607540 0.9043534 0.0518052 0.1697146 0.1052836 2.0903269 6 K 1.3088953 -0.1011469 -0.1772592 -0.2442943 1.2649788 0.0367336 -0.1994834 0.0440944 1.4357204 7 K 1.4282709 -0.0205990 0.1241931 0.0968118 1.4067371 0.0070874 0.2288104 0.0782208 1.3970027 8 K 1.0248404 0.0095705 0.1207814 0.0607540 0.9043534 -0.0518052 0.1697146 -0.1052836 2.0903269 9 K 1.4282709 -0.0205990 0.1241931 0.0968118 1.4067371 0.0070874 0.2288104 0.0782208 1.3970027 10 K 1.3088953 -0.1011469 -0.1772592 -0.2442943 1.2649788 0.0367336 -0.1994834 0.0440944 1.4357204 11 K 1.4282709 0.0205990 0.1241931 -0.0968118 1.4067371 -0.0070874 0.2288104 -0.0782208 1.3970027 12 K 1.0032533 0.0135886 -0.0994671 0.0050825 1.0032992 -0.0050378 -0.2195784 0.0657387 2.1252299 13 K 1.0248404 -0.0095705 0.1207814 -0.0607540 0.9043534 0.0518052 0.1697146 0.1052836 2.0903269 14 K 1.3088953 0.1011469 -0.1772592 0.2442943 1.2649788 -0.0367336 -0.1994834 -0.0440944 1.4357204 15 K 1.0032533 -0.0135886 -0.0994671 -0.0050825 1.0032992 0.0050378 -0.2195784 -0.0657387 2.1252299 16 K 1.0032533 0.0135886 -0.0994671 0.0050825 1.0032992 -0.0050378 -0.2195784 0.0657387 2.1252299 17 In 2.5214132 -0.2776427 0.7465524 -0.0086479 2.1807016 -0.4710948 0.3232773 -0.0222200 0.6474635 18 In 2.5214132 0.2776427 0.7465524 0.0086479 2.1807016 0.4710948 0.3232773 0.0222200 0.6474635 19 In 2.5214132 0.2776427 0.7465524 0.0086479 2.1807016 0.4710948 0.3232773 0.0222200 0.6474635 20 In 2.7623277 -0.2036207 -0.3044673 0.5156891 2.3069810 -0.8119781 0.1354196 -0.0886133 0.7805262 21 In 2.5494167 0.0812075 -0.9466685 -0.7162371 2.1499364 -1.1089060 -0.2210697 -0.1383146 0.6740726 22 In 2.5494167 0.0812075 -0.9466685 -0.7162371 2.1499364 -1.1089060 -0.2210697 -0.1383146 0.6740726 23 In 2.5214132 -0.2776427 0.7465524 -0.0086479 2.1807016 -0.4710948 0.3232773 -0.0222200 0.6474635 24 In 2.7623277 0.2036207 -0.3044673 -0.5156891 2.3069810 0.8119781 0.1354196 0.0886133 0.7805262 25 In 2.5494167 -0.0812075 -0.9466685 0.7162371 2.1499364 1.1089060 -0.2210697 0.1383146 0.6740726 26 In 2.5494167 -0.0812075 -0.9466685 0.7162371 2.1499364 1.1089060 -0.2210697 0.1383146 0.6740726 27 In 2.7623277 -0.2036207 -0.3044673 0.5156891 2.3069810 -0.8119781 0.1354196 -0.0886133 0.7805262 28 In 2.8041991 0.3856970 0.0788966 0.0407118 2.2673758 0.0559592 -0.1253877 0.0990752 0.6187838 29 In 2.8041991 -0.3856970 0.0788966 -0.0407118 2.2673758 -0.0559592 -0.1253877 -0.0990752 0.6187838 30 In 2.8041991 -0.3856970 0.0788966 -0.0407118 2.2673758 -0.0559592 -0.1253877 -0.0990752 0.6187838 31 In 2.7623277 0.2036207 -0.3044673 -0.5156891 2.3069810 0.8119781 0.1354196 0.0886133 0.7805262 32 In 2.8041991 0.3856970 0.0788966 0.0407118 2.2673758 0.0559592 -0.1253877 0.0990752 0.6187838 33 Sb -1.7123779 -0.1671499 0.2615873 0.0727840 -1.2741934 -0.0419312 0.0581635 0.1402152 -1.4713127 34 Sb -2.6578111 -0.2332210 0.0434201 0.2573027 -2.8812747 -0.0008580 0.0156700 0.0094854 -1.2719160 35 Sb -2.6578111 -0.2332210 0.0434201 0.2573027 -2.8812747 -0.0008580 0.0156700 0.0094854 -1.2719160 36 Sb -2.2987156 0.0184323 -0.0558679 -0.0768672 -1.1998619 -0.1883199 0.0648350 0.2286620 -1.7462943 37 Sb -2.6578111 0.2332210 0.0434201 -0.2573027 -2.8812747 0.0008580 0.0156700 -0.0094854 -1.2719160 38 Sb -1.7123779 0.1671499 0.2615873 -0.0727840 -1.2741934 0.0419312 0.0581635 -0.1402152 -1.4713127 39 Sb -2.7238392 0.2312162 0.0878507 -0.4626708 -2.5474173 0.1190706 0.0139322 0.0377002 -1.4517090 40 Sb -2.7238392 -0.2312162 0.0878507 0.4626708 -2.5474173 -0.1190706 0.0139322 -0.0377002 -1.4517090 41 Sb -3.0628142 0.1805128 -0.1046956 -0.3216327 -2.6929888 0.1164657 -0.4689870 -0.0572171 -2.0389907 42 Sb -2.2987156 -0.0184323 -0.0558679 0.0768672 -1.1998619 0.1883199 0.0648350 -0.2286620 -1.7462943 43 Sb -3.0628142 0.1805128 -0.1046956 -0.3216327 -2.6929888 0.1164657 -0.4689870 -0.0572171 -2.0389907 44 Sb -2.9470584 -0.2064630 0.2251442 0.2855617 -2.8886272 -0.2572194 0.2246837 -0.1076694 -1.7889034 45 Sb -2.9470584 0.2064630 0.2251442 -0.2855617 -2.8886272 0.2572194 0.2246837 0.1076694 -1.7889034 46 Sb -1.7123779 -0.1671499 0.2615873 0.0727840 -1.2741934 -0.0419312 0.0581635 0.1402152 -1.4713127 47 Sb -2.2987156 0.0184323 -0.0558679 -0.0768672 -1.1998619 -0.1883199 0.0648350 0.2286620 -1.7462943 48 Sb -3.0628142 -0.1805128 -0.1046956 0.3216327 -2.6929888 -0.1164657 -0.4689870 0.0572171 -2.0389907 49 Sb -2.2987156 -0.0184323 -0.0558679 0.0768672 -1.1998619 0.1883199 0.0648350 -0.2286620 -1.7462943 50 Sb -2.6578111 0.2332210 0.0434201 -0.2573027 -2.8812747 0.0008580 0.0156700 -0.0094854 -1.2719160 51 Sb -3.0628142 -0.1805128 -0.1046956 0.3216327 -2.6929888 -0.1164657 -0.4689870 0.0572171 -2.0389907 52 Sb -2.7238392 -0.2312162 0.0878507 0.4626708 -2.5474173 -0.1190706 0.0139322 -0.0377002 -1.4517090 53 Sb -2.9470584 0.2064630 0.2251442 -0.2855617 -2.8886272 0.2572194 0.2246837 0.1076694 -1.7889034 54 Sb -2.7238392 0.2312162 0.0878507 -0.4626708 -2.5474173 0.1190706 0.0139322 0.0377002 -1.4517090 55 Sb -1.7123779 0.1671499 0.2615873 -0.0727840 -1.2741934 0.0419312 0.0581635 -0.1402152 -1.4713127 56 Sb -2.9470584 -0.2064630 0.2251442 0.2855617 -2.8886272 -0.2572194 0.2246837 -0.1076694 -1.7889034 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.33, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 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 0.576 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.449 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.539 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.33 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 14.497 0.000 -0.884) 14.524 0.363 ( 16.271 0.000 -2.774) 16.506 0.608 ( 22.052 0.000 1.679) 22.116 0.611 ( -10.422 0.000 0.469) 10.432 0.678 ( 8.640 0.000 0.967) 8.694 0.745 ( -12.492 0.000 1.074) 12.538 0.769 ( 0.756 0.000 -2.892) 2.990 0.868 ( -8.216 0.000 -0.440) 8.228 0.897 ( 2.190 0.000 2.799) 3.555 0.951 ( -7.654 0.000 -2.034) 7.919 1.030 ( -2.749 0.000 1.814) 3.293 1.036 ( 0.461 0.000 -2.278) 2.324 1.076 ( -7.983 0.000 -1.243) 8.079 1.107 ( 2.475 0.000 1.393) 2.840 1.137 ( 5.863 0.000 -1.303) 6.006 1.170 ( -9.343 0.000 1.958) 9.546 1.217 ( 7.103 0.000 0.408) 7.115 1.255 ( 2.355 0.000 1.241) 2.662 1.308 ( -0.342 0.000 0.634) 0.720 1.314 ( 6.604 0.000 -1.245) 6.720 1.332 ( 3.869 0.000 -0.714) 3.935 1.357 ( 3.174 0.000 -1.384) 3.463 1.384 ( 0.726 0.000 1.500) 1.666 1.407 ( 1.446 0.000 -0.355) 1.489 1.431 ( 2.561 0.000 0.133) 2.565 1.443 ( -2.295 0.000 -0.397) 2.329 1.491 ( -3.538 0.000 -0.405) 3.561 1.528 ( -1.528 0.000 -0.835) 1.741 1.556 ( -1.283 0.000 2.454) 2.769 1.600 ( -6.488 0.000 -0.826) 6.540 1.602 ( 0.367 0.000 0.140) 0.393 1.616 ( -0.904 0.000 -0.628) 1.101 1.673 ( 1.187 0.000 -3.078) 3.299 1.687 ( -0.934 0.000 0.611) 1.116 1.700 ( 0.787 0.000 0.827) 1.141 1.734 ( 1.570 0.000 -0.834) 1.778 1.782 ( 0.769 0.000 1.428) 1.622 1.802 ( 0.674 0.000 0.634) 0.925 1.807 ( -1.850 0.000 -1.850) 2.616 1.844 ( 1.527 0.000 0.289) 1.554 1.859 ( -2.224 0.000 1.665) 2.778 1.890 ( 1.613 0.000 1.449) 2.168 1.916 ( 2.217 0.000 1.286) 2.563 1.936 ( -2.378 0.000 1.059) 2.604 1.940 ( -1.563 0.000 2.400) 2.864 1.983 ( -0.064 0.000 -2.237) 2.238 1.987 ( -2.936 0.000 -0.775) 3.036 2.019 ( 1.705 0.000 -1.960) 2.597 2.042 ( -0.616 0.000 -0.231) 0.658 2.076 ( -3.461 0.000 -0.434) 3.488 2.081 ( 0.278 0.000 -1.318) 1.347 2.110 ( -1.256 0.000 0.344) 1.302 2.144 ( 0.546 0.000 1.070) 1.201 2.144 ( -2.538 0.000 -0.575) 2.602 2.154 ( -1.459 0.000 2.027) 2.498 2.204 ( -2.691 0.000 -0.919) 2.844 2.231 ( 2.075 0.000 -0.969) 2.290 2.235 ( 1.630 0.000 -1.310) 2.091 2.244 ( 1.391 0.000 0.259) 1.415 2.271 ( -2.044 0.000 -0.123) 2.048 2.304 ( 0.258 0.000 0.358) 0.441 2.376 ( -1.314 0.000 0.319) 1.352 2.411 ( 3.004 0.000 1.461) 3.341 2.415 ( -0.641 0.000 0.592) 0.872 2.464 ( 4.634 0.000 3.480) 5.795 2.510 ( -3.958 0.000 0.095) 3.959 2.547 ( -1.407 0.000 -3.478) 3.752 2.591 ( 0.282 0.000 -0.125) 0.309 2.600 ( -2.369 0.000 -0.836) 2.512 2.632 ( 0.378 0.000 2.208) 2.240 2.651 ( 0.659 0.000 -2.081) 2.182 2.652 ( -0.233 0.000 -1.404) 1.423 2.692 ( -1.433 0.000 -0.281) 1.460 2.737 ( -1.768 0.000 0.401) 1.813 2.752 ( 0.475 0.000 -1.736) 1.799 2.756 ( 2.159 0.000 -0.871) 2.328 2.767 ( 2.497 0.000 -1.176) 2.760 2.813 ( -0.110 0.000 -0.104) 0.151 2.818 ( -1.694 0.000 0.932) 1.934 2.839 ( 1.053 0.000 -1.321) 1.689 2.862 ( -4.468 0.000 2.012) 4.900 2.872 ( -2.086 0.000 1.816) 2.766 2.936 ( -0.268 0.000 -1.707) 1.728 2.986 ( 0.436 0.000 0.815) 0.924 3.004 ( 0.304 0.000 -2.625) 2.643 3.035 ( 3.474 0.000 -1.303) 3.710 3.074 ( -1.656 0.000 2.245) 2.790 3.084 ( 0.425 0.000 -0.474) 0.637 3.117 ( -3.410 0.000 -1.107) 3.585 3.122 ( 6.220 0.000 1.469) 6.391 3.157 ( 3.956 0.000 1.481) 4.224 3.179 ( 3.643 0.000 1.070) 3.797 3.237 ( 0.432 0.000 3.119) 3.149 3.280 ( -2.784 0.000 0.641) 2.857 3.310 ( -3.033 0.000 -1.874) 3.565 3.342 ( 2.376 0.000 0.785) 2.502 3.386 ( 1.562 0.000 0.970) 1.838 3.396 ( -2.812 0.000 -1.372) 3.129 3.421 ( 0.892 0.000 -0.652) 1.105 3.446 ( -4.637 0.000 1.661) 4.925 3.478 ( 2.728 0.000 -1.519) 3.122 3.487 ( -3.145 0.000 1.996) 3.724 3.517 ( 0.308 0.000 1.488) 1.520 3.560 ( 1.403 0.000 -1.788) 2.273 3.612 ( 3.896 0.000 1.232) 4.086 3.618 ( -1.555 0.000 0.220) 1.570 3.656 ( 2.392 0.000 -0.350) 2.417 3.705 ( -0.549 0.000 0.562) 0.786 3.735 ( -1.742 0.000 0.916) 1.968 3.737 ( -0.398 0.000 -1.469) 1.522 3.788 ( 0.699 0.000 -1.483) 1.639 3.804 ( -1.345 0.000 -0.205) 1.360 3.891 ( 6.078 0.000 1.608) 6.287 3.924 ( 2.728 0.000 -4.350) 5.134 3.947 ( -0.503 0.000 -0.340) 0.607 4.010 ( 0.745 0.000 1.724) 1.878 4.012 ( 1.297 0.000 -0.765) 1.505 4.058 ( -0.445 0.000 -0.346) 0.564 4.066 ( -1.031 0.000 1.672) 1.965 4.118 ( -2.659 0.000 -1.290) 2.956 4.129 ( -1.052 0.000 0.330) 1.102 4.130 ( -1.480 0.000 0.591) 1.594 4.211 ( 0.713 0.000 0.063) 0.715 4.250 ( -0.878 0.000 0.319) 0.934 4.277 ( -2.389 0.000 0.894) 2.550 4.282 ( -0.681 0.000 -0.522) 0.858 4.298 ( -0.195 0.000 -0.139) 0.239 4.301 ( 0.590 0.000 -0.013) 0.590 4.337 ( 0.228 0.000 0.412) 0.471 4.343 ( 0.522 0.000 -0.561) 0.766 4.362 ( -1.650 0.000 -0.135) 1.655 4.373 ( -1.019 0.000 0.222) 1.043 4.405 ( -0.064 0.000 0.039) 0.075 4.431 ( 0.645 0.000 0.081) 0.650 4.456 ( 0.327 0.000 -0.057) 0.332 4.468 ( 0.656 0.000 -0.076) 0.660 4.558 ( 0.431 0.000 -0.125) 0.449 4.566 ( 0.557 0.000 0.242) 0.607 4.586 ( 2.053 0.000 -0.222) 2.065 4.620 ( -0.512 0.000 -0.112) 0.524 4.632 ( -0.370 0.000 -0.029) 0.372 4.645 ( -1.118 0.000 0.819) 1.386 4.678 ( 0.752 0.000 0.082) 0.757 4.692 ( -0.140 0.000 -0.035) 0.144 4.696 ( 0.136 0.000 0.058) 0.148 4.714 ( -0.266 0.000 -0.005) 0.266 4.766 ( -0.025 0.000 -0.184) 0.186 4.775 ( 2.128 0.000 -0.040) 2.128 4.780 ( 0.765 0.000 -0.113) 0.773 4.796 ( -0.859 0.000 -0.469) 0.979 4.829 ( 0.264 0.000 0.294) 0.395 4.841 ( 0.204 0.000 -0.326) 0.384 4.841 ( -0.780 0.000 -0.294) 0.834 4.865 ( -0.640 0.000 0.147) 0.656 4.872 ( 0.097 0.000 -0.523) 0.531 4.882 ( -0.490 0.000 0.797) 0.936 4.914 ( 0.211 0.000 -0.022) 0.213 4.924 ( 1.207 0.000 0.386) 1.267 4.935 ( 0.158 0.000 -0.035) 0.162 4.941 ( 0.085 0.000 0.380) 0.390 5.011 ( 0.961 0.000 0.213) 0.985 5.021 ( 1.054 0.000 -0.062) 1.056 5.056 ( -2.013 0.000 -0.544) 2.086 5.075 ( -0.439 0.000 -0.429) 0.614 5.129 ( -1.344 0.000 0.382) 1.397 5.164 ( 0.273 0.000 0.096) 0.290 5.166 ( -0.238 0.000 -1.119) 1.144 5.175 ( -0.002 0.000 -0.072) 0.072 ======================= Grid point 3 (3/20) ======================= q-point: ( 0.00 0.14 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 0.000 12.703 0.000) 12.703 0.278 ( 0.000 14.069 0.000) 14.069 0.485 ( 0.000 23.617 0.000) 23.617 0.644 ( 0.000 4.550 0.000) 4.550 0.742 ( 0.000 1.249 0.000) 1.249 0.799 ( 0.000 1.150 0.000) 1.150 0.896 ( 0.000 -4.135 0.000) 4.135 0.934 ( 0.000 1.096 0.000) 1.096 0.981 ( 0.000 -0.308 0.000) 0.308 1.009 ( 0.000 -1.334 0.000) 1.334 1.013 ( 0.000 -1.036 0.000) 1.036 1.044 ( 0.000 -1.146 0.000) 1.146 1.066 ( 0.000 0.994 0.000) 0.994 1.100 ( 0.000 0.769 0.000) 0.769 1.112 ( 0.000 -0.392 0.000) 0.392 1.120 ( 0.000 2.026 0.000) 2.026 1.129 ( 0.000 1.577 0.000) 1.577 1.233 ( 0.000 -5.001 0.000) 5.001 1.255 ( 0.000 -1.805 0.000) 1.805 1.282 ( 0.000 0.344 0.000) 0.344 1.313 ( 0.000 0.493 0.000) 0.493 1.328 ( 0.000 0.476 0.000) 0.476 1.356 ( 0.000 -2.694 0.000) 2.694 1.389 ( 0.000 0.366 0.000) 0.366 1.399 ( 0.000 1.404 0.000) 1.404 1.456 ( 0.000 -3.176 0.000) 3.176 1.522 ( 0.000 1.399 0.000) 1.399 1.581 ( 0.000 1.283 0.000) 1.283 1.582 ( 0.000 -0.311 0.000) 0.311 1.594 ( 0.000 0.225 0.000) 0.225 1.617 ( 0.000 -0.951 0.000) 0.951 1.648 ( 0.000 -0.420 0.000) 0.420 1.666 ( 0.000 -3.584 0.000) 3.584 1.690 ( 0.000 0.717 0.000) 0.717 1.700 ( 0.000 0.233 0.000) 0.233 1.739 ( 0.000 0.812 0.000) 0.812 1.754 ( 0.000 -1.528 0.000) 1.528 1.797 ( 0.000 -0.699 0.000) 0.699 1.802 ( 0.000 1.694 0.000) 1.694 1.853 ( 0.000 1.038 0.000) 1.038 1.866 ( 0.000 -1.025 0.000) 1.025 1.883 ( 0.000 0.812 0.000) 0.812 1.906 ( 0.000 -5.704 0.000) 5.704 1.916 ( 0.000 2.546 0.000) 2.546 1.961 ( 0.000 -0.739 0.000) 0.739 1.989 ( 0.000 -2.463 0.000) 2.463 2.020 ( 0.000 3.461 0.000) 3.461 2.026 ( 0.000 -1.020 0.000) 1.020 2.054 ( 0.000 0.053 0.000) 0.053 2.081 ( 0.000 -4.473 0.000) 4.473 2.104 ( 0.000 -2.698 0.000) 2.698 2.117 ( 0.000 -2.219 0.000) 2.219 2.158 ( 0.000 0.515 0.000) 0.515 2.159 ( 0.000 -1.600 0.000) 1.600 2.188 ( 0.000 -1.700 0.000) 1.700 2.201 ( 0.000 2.245 0.000) 2.245 2.222 ( 0.000 0.339 0.000) 0.339 2.227 ( 0.000 0.758 0.000) 0.758 2.269 ( 0.000 3.079 0.000) 3.079 2.301 ( 0.000 -1.405 0.000) 1.405 2.368 ( 0.000 0.938 0.000) 0.938 2.369 ( 0.000 2.272 0.000) 2.272 2.421 ( 0.000 1.379 0.000) 1.379 2.433 ( 0.000 1.260 0.000) 1.260 2.441 ( 0.000 3.736 0.000) 3.736 2.529 ( 0.000 -1.309 0.000) 1.309 2.555 ( 0.000 -1.300 0.000) 1.300 2.595 ( 0.000 -2.028 0.000) 2.028 2.630 ( 0.000 -1.987 0.000) 1.987 2.633 ( 0.000 1.239 0.000) 1.239 2.643 ( 0.000 -0.849 0.000) 0.849 2.653 ( 0.000 -0.548 0.000) 0.548 2.684 ( 0.000 -4.250 0.000) 4.250 2.697 ( 0.000 -2.449 0.000) 2.449 2.716 ( 0.000 0.238 0.000) 0.238 2.726 ( 0.000 -0.256 0.000) 0.256 2.755 ( 0.000 -0.313 0.000) 0.313 2.794 ( 0.000 -0.705 0.000) 0.705 2.798 ( 0.000 0.242 0.000) 0.242 2.885 ( 0.000 2.178 0.000) 2.178 2.914 ( 0.000 -0.171 0.000) 0.171 2.926 ( 0.000 -2.331 0.000) 2.331 2.934 ( 0.000 -1.527 0.000) 1.527 2.949 ( 0.000 -1.114 0.000) 1.114 2.950 ( 0.000 -1.070 0.000) 1.070 2.977 ( 0.000 0.138 0.000) 0.138 3.030 ( 0.000 -2.317 0.000) 2.317 3.034 ( 0.000 1.241 0.000) 1.241 3.110 ( 0.000 1.347 0.000) 1.347 3.129 ( 0.000 -0.391 0.000) 0.391 3.173 ( 0.000 -0.255 0.000) 0.255 3.211 ( 0.000 -0.957 0.000) 0.957 3.231 ( 0.000 0.360 0.000) 0.360 3.267 ( 0.000 -0.949 0.000) 0.949 3.319 ( 0.000 -2.364 0.000) 2.364 3.322 ( 0.000 0.258 0.000) 0.258 3.355 ( 0.000 2.752 0.000) 2.752 3.392 ( 0.000 0.579 0.000) 0.579 3.420 ( 0.000 -0.604 0.000) 0.604 3.431 ( 0.000 -2.192 0.000) 2.192 3.446 ( 0.000 0.329 0.000) 0.329 3.513 ( 0.000 -2.476 0.000) 2.476 3.524 ( 0.000 0.928 0.000) 0.928 3.563 ( 0.000 -0.001 0.000) 0.001 3.591 ( 0.000 -1.416 0.000) 1.416 3.638 ( 0.000 -0.864 0.000) 0.864 3.639 ( 0.000 1.465 0.000) 1.465 3.679 ( 0.000 -1.692 0.000) 1.692 3.694 ( 0.000 1.448 0.000) 1.448 3.760 ( 0.000 -0.189 0.000) 0.189 3.789 ( 0.000 1.279 0.000) 1.279 3.824 ( 0.000 -1.003 0.000) 1.003 3.825 ( 0.000 -0.328 0.000) 0.328 3.840 ( 0.000 -1.219 0.000) 1.219 3.964 ( 0.000 0.816 0.000) 0.816 3.985 ( 0.000 0.031 0.000) 0.031 4.000 ( 0.000 -0.911 0.000) 0.911 4.042 ( 0.000 -0.890 0.000) 0.890 4.081 ( 0.000 -1.724 0.000) 1.724 4.083 ( 0.000 -1.443 0.000) 1.443 4.163 ( 0.000 1.492 0.000) 1.492 4.169 ( 0.000 1.988 0.000) 1.988 4.226 ( 0.000 0.560 0.000) 0.560 4.261 ( 0.000 -1.403 0.000) 1.403 4.275 ( 0.000 -0.779 0.000) 0.779 4.288 ( 0.000 -0.220 0.000) 0.220 4.311 ( 0.000 -1.300 0.000) 1.300 4.324 ( 0.000 0.371 0.000) 0.371 4.332 ( 0.000 -0.117 0.000) 0.117 4.348 ( 0.000 1.207 0.000) 1.207 4.373 ( 0.000 1.812 0.000) 1.812 4.393 ( 0.000 2.049 0.000) 2.049 4.408 ( 0.000 0.159 0.000) 0.159 4.427 ( 0.000 0.538 0.000) 0.538 4.460 ( 0.000 0.829 0.000) 0.829 4.495 ( 0.000 -0.261 0.000) 0.261 4.544 ( 0.000 0.619 0.000) 0.619 4.571 ( 0.000 1.355 0.000) 1.355 4.575 ( 0.000 0.586 0.000) 0.586 4.610 ( 0.000 -1.471 0.000) 1.471 4.636 ( 0.000 -1.436 0.000) 1.436 4.639 ( 0.000 0.295 0.000) 0.295 4.645 ( 0.000 -0.473 0.000) 0.473 4.657 ( 0.000 -0.369 0.000) 0.369 4.695 ( 0.000 0.096 0.000) 0.096 4.704 ( 0.000 0.324 0.000) 0.324 4.755 ( 0.000 1.890 0.000) 1.890 4.758 ( 0.000 0.155 0.000) 0.155 4.772 ( 0.000 0.318 0.000) 0.318 4.788 ( 0.000 1.702 0.000) 1.702 4.829 ( 0.000 -0.328 0.000) 0.328 4.845 ( 0.000 1.283 0.000) 1.283 4.850 ( 0.000 0.110 0.000) 0.110 4.852 ( 0.000 1.508 0.000) 1.508 4.871 ( 0.000 -0.896 0.000) 0.896 4.875 ( 0.000 0.475 0.000) 0.475 4.886 ( 0.000 0.894 0.000) 0.894 4.903 ( 0.000 -1.716 0.000) 1.716 4.929 ( 0.000 0.081 0.000) 0.081 4.979 ( 0.000 -0.225 0.000) 0.225 4.999 ( 0.000 -0.084 0.000) 0.084 5.023 ( 0.000 0.194 0.000) 0.194 5.068 ( 0.000 -1.724 0.000) 1.724 5.085 ( 0.000 0.497 0.000) 0.497 5.144 ( 0.000 -2.272 0.000) 2.272 5.149 ( 0.000 -0.601 0.000) 0.601 5.153 ( 0.000 -0.446 0.000) 0.446 5.202 ( 0.000 -1.256 0.000) 1.256 ======================= Grid point 4 (4/20) ======================= q-point: ( 0.33 0.14 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 13.159 7.050 -1.288) 14.983 0.461 ( 9.686 10.847 -0.023) 14.542 0.645 ( -5.439 4.417 0.410) 7.019 0.696 ( 9.233 7.039 -0.094) 11.610 0.756 ( 6.704 5.709 0.963) 8.858 0.767 ( -6.501 2.671 -0.708) 7.064 0.795 ( -1.429 4.881 -1.125) 5.209 0.856 ( -1.007 -3.135 4.284) 5.403 0.880 ( -6.574 0.436 1.140) 6.687 0.903 ( -1.244 -2.360 -4.899) 5.578 1.014 ( -3.816 -0.821 1.514) 4.186 1.064 ( 0.247 1.383 -2.458) 2.831 1.100 ( -0.538 0.645 1.036) 1.334 1.112 ( -2.702 -0.570 -1.072) 2.962 1.129 ( 5.018 0.485 -0.817) 5.107 1.175 ( -1.674 -1.140 1.198) 2.353 1.211 ( 0.421 -0.059 0.983) 1.071 1.248 ( 0.765 -1.417 1.495) 2.197 1.267 ( 4.685 -2.612 -0.027) 5.364 1.304 ( -0.328 -1.865 0.957) 2.122 1.319 ( 2.889 -0.570 -2.483) 3.852 1.348 ( 3.151 -0.601 -0.755) 3.295 1.376 ( 1.573 1.476 -1.006) 2.380 1.403 ( 1.816 -0.960 1.364) 2.466 1.424 ( 2.344 -0.113 1.004) 2.552 1.466 ( -0.149 0.439 0.155) 0.489 1.513 ( -3.284 1.833 -0.382) 3.780 1.535 ( -2.994 0.189 -0.900) 3.132 1.557 ( -0.561 -1.189 1.017) 1.662 1.583 ( -2.409 -0.424 0.016) 2.446 1.600 ( -2.823 -0.104 -0.501) 2.869 1.624 ( -0.449 0.934 0.521) 1.159 1.668 ( 2.111 0.567 -0.197) 2.195 1.687 ( 1.353 -1.849 1.904) 2.979 1.705 ( 1.061 -1.037 -2.203) 2.656 1.746 ( -0.946 1.782 -0.169) 2.024 1.755 ( 0.788 -2.091 -1.662) 2.784 1.797 ( -3.212 1.385 1.250) 3.714 1.808 ( -1.318 -1.050 0.379) 1.727 1.830 ( -1.290 -1.740 0.318) 2.189 1.840 ( 1.517 -1.329 -0.402) 2.057 1.888 ( -0.741 -1.738 1.105) 2.189 1.902 ( -0.915 -0.286 -0.228) 0.986 1.911 ( -1.033 -2.346 -0.352) 2.587 1.938 ( 0.204 -0.243 2.098) 2.122 1.972 ( -0.654 -1.039 -1.401) 1.862 2.000 ( 0.488 2.029 0.563) 2.162 2.011 ( -1.884 0.058 -0.668) 1.999 2.039 ( 0.718 0.234 1.399) 1.590 2.084 ( -1.514 0.020 -0.218) 1.530 2.091 ( -1.293 0.287 -0.280) 1.354 2.106 ( -0.170 -3.085 0.415) 3.117 2.128 ( -1.585 -0.097 -1.608) 2.259 2.141 ( 1.270 -0.572 0.839) 1.626 2.168 ( -0.252 1.528 -0.078) 1.550 2.206 ( -1.829 -1.073 -0.815) 2.272 2.210 ( -0.101 1.110 0.613) 1.272 2.242 ( -0.795 0.220 0.289) 0.874 2.249 ( 0.492 0.412 -0.452) 0.785 2.267 ( -1.689 -0.704 0.282) 1.852 2.337 ( -0.442 2.329 -2.262) 3.277 2.379 ( -1.085 0.121 0.663) 1.278 2.424 ( 1.119 2.733 0.757) 3.049 2.446 ( 3.590 -0.743 2.712) 4.561 2.477 ( 0.869 2.865 0.330) 3.012 2.513 ( -1.473 -0.589 2.528) 2.985 2.534 ( -1.115 -0.997 -3.358) 3.676 2.562 ( -3.543 -0.460 -1.904) 4.049 2.611 ( -0.017 -1.906 0.144) 1.911 2.633 ( 1.012 0.476 -0.378) 1.181 2.646 ( -0.897 -0.885 -0.525) 1.365 2.658 ( 0.589 -0.865 0.125) 1.054 2.682 ( 0.320 0.656 -1.114) 1.332 2.697 ( -0.462 -3.748 0.508) 3.810 2.717 ( -2.040 -0.415 -1.001) 2.310 2.752 ( 2.654 -0.565 -1.253) 2.989 2.778 ( 1.281 0.004 -0.246) 1.304 2.792 ( 0.779 -2.717 -0.512) 2.873 2.806 ( 0.355 0.275 0.891) 0.998 2.857 ( -1.760 1.421 0.967) 2.460 2.874 ( -2.330 0.170 0.478) 2.385 2.885 ( -1.634 0.976 0.520) 1.973 2.935 ( -0.142 -0.582 -1.374) 1.499 2.960 ( 1.399 -2.188 -0.210) 2.606 2.984 ( 0.411 -0.683 -0.750) 1.094 3.029 ( -0.612 -2.091 -0.559) 2.250 3.066 ( -1.552 0.595 -0.074) 1.664 3.087 ( 0.271 0.418 1.649) 1.722 3.103 ( 3.660 -1.191 -2.101) 4.385 3.123 ( 4.709 -0.392 -1.454) 4.944 3.142 ( 1.144 -0.699 3.270) 3.534 3.153 ( 0.633 -1.929 1.762) 2.688 3.255 ( -1.054 1.141 2.312) 2.785 3.296 ( -0.884 -0.269 -2.254) 2.436 3.309 ( -2.744 0.527 0.997) 2.967 3.339 ( 2.469 -0.484 1.414) 2.886 3.361 ( 1.886 -1.274 1.219) 2.582 3.384 ( -1.412 -0.924 -1.032) 1.978 3.426 ( 0.364 -0.222 -0.939) 1.032 3.447 ( -3.583 -0.211 0.830) 3.684 3.469 ( -3.532 -1.713 1.069) 4.069 3.474 ( 0.790 0.428 -0.103) 0.904 3.535 ( 2.170 0.999 0.815) 2.524 3.543 ( 2.933 -1.241 -1.707) 3.613 3.613 ( 2.103 -0.667 0.600) 2.286 3.626 ( -1.882 0.670 0.201) 2.007 3.653 ( 2.796 -0.250 -0.652) 2.882 3.691 ( -1.796 -0.851 1.235) 2.340 3.740 ( 0.919 0.538 -3.060) 3.240 3.756 ( -1.778 1.714 0.958) 2.649 3.792 ( 0.623 -0.250 -1.185) 1.362 3.795 ( -0.128 0.021 0.646) 0.659 3.856 ( 4.549 -2.658 2.144) 5.688 3.914 ( 2.668 -1.085 -4.330) 5.200 3.952 ( -0.060 0.309 0.213) 0.380 3.991 ( -0.206 -1.561 1.296) 2.039 4.014 ( 1.285 -0.062 -1.440) 1.931 4.048 ( -0.345 -1.659 0.741) 1.850 4.054 ( 0.156 -0.417 0.192) 0.485 4.088 ( -1.793 -1.993 0.700) 2.771 4.138 ( -2.361 1.268 -0.220) 2.688 4.165 ( -1.338 1.971 0.343) 2.407 4.226 ( 1.389 1.184 -0.202) 1.836 4.257 ( -0.122 0.125 0.350) 0.391 4.270 ( 0.241 -1.788 -0.159) 1.812 4.287 ( -0.777 -0.390 -0.282) 0.914 4.312 ( 0.007 -0.170 0.022) 0.171 4.315 ( -0.965 1.672 0.644) 2.035 4.328 ( 0.489 -0.045 0.008) 0.491 4.339 ( -0.577 0.676 0.036) 0.890 4.354 ( -1.387 1.124 -0.415) 1.833 4.363 ( -1.216 -0.095 0.077) 1.222 4.417 ( 0.293 1.204 0.040) 1.240 4.437 ( 0.472 0.359 0.125) 0.606 4.458 ( 0.043 0.707 0.202) 0.736 4.493 ( 0.236 1.201 -0.241) 1.247 4.559 ( 0.712 0.309 0.128) 0.786 4.574 ( 0.412 0.698 -0.099) 0.817 4.593 ( 0.047 0.461 -0.147) 0.486 4.605 ( 0.163 -1.271 -0.103) 1.285 4.622 ( -0.273 -1.607 0.135) 1.635 4.636 ( 0.053 -0.775 0.027) 0.777 4.643 ( -0.310 -0.878 0.464) 1.040 4.681 ( 0.916 -1.959 -0.395) 2.199 4.703 ( -0.171 0.365 0.059) 0.407 4.712 ( -0.015 0.737 0.209) 0.766 4.752 ( -0.121 -0.345 -0.271) 0.455 4.787 ( 1.125 -0.092 0.386) 1.193 4.792 ( 1.473 0.322 -0.472) 1.580 4.811 ( 1.357 1.917 0.040) 2.348 4.822 ( -0.131 -0.245 0.257) 0.379 4.835 ( -0.125 0.462 -0.446) 0.654 4.848 ( -0.680 0.469 0.057) 0.828 4.855 ( -0.265 0.051 0.101) 0.288 4.866 ( -0.507 -0.544 0.128) 0.754 4.888 ( 0.347 0.706 -0.186) 0.808 4.910 ( 2.130 -0.875 -0.308) 2.323 4.922 ( 0.390 -0.529 0.559) 0.862 4.931 ( 1.135 0.672 -0.655) 1.473 4.959 ( -1.492 0.450 0.751) 1.730 5.005 ( 0.409 -0.773 -0.040) 0.876 5.017 ( 0.064 -0.060 0.187) 0.206 5.045 ( -1.528 -1.015 -0.107) 1.837 5.080 ( -0.694 0.255 -0.302) 0.799 5.117 ( -1.172 -0.961 0.079) 1.518 5.153 ( 0.333 -0.714 -0.000) 0.788 5.158 ( 0.120 -0.695 -0.028) 0.706 5.185 ( -0.740 -0.213 -0.312) 0.831 ======================= Grid point 6 (5/20) ======================= q-point: ( 0.00 0.29 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 10.399 0.000) 10.399 0.525 ( 0.000 11.782 0.000) 11.782 0.674 ( 0.000 2.055 0.000) 2.055 0.798 ( 0.000 4.543 0.000) 4.543 0.835 ( 0.000 1.316 0.000) 1.316 0.864 ( 0.000 4.955 0.000) 4.955 0.876 ( 0.000 13.076 0.000) 13.076 0.932 ( 0.000 -2.798 0.000) 2.798 0.979 ( 0.000 0.637 0.000) 0.637 1.035 ( 0.000 1.178 0.000) 1.178 1.047 ( 0.000 2.170 0.000) 2.170 1.061 ( 0.000 1.716 0.000) 1.716 1.070 ( 0.000 -2.462 0.000) 2.462 1.086 ( 0.000 -0.934 0.000) 0.934 1.114 ( 0.000 2.617 0.000) 2.617 1.153 ( 0.000 1.663 0.000) 1.663 1.171 ( 0.000 2.904 0.000) 2.904 1.173 ( 0.000 0.122 0.000) 0.122 1.200 ( 0.000 -3.966 0.000) 3.966 1.292 ( 0.000 -3.572 0.000) 3.572 1.298 ( 0.000 0.800 0.000) 0.800 1.321 ( 0.000 -1.380 0.000) 1.380 1.344 ( 0.000 2.161 0.000) 2.161 1.359 ( 0.000 -1.060 0.000) 1.060 1.377 ( 0.000 -2.188 0.000) 2.188 1.426 ( 0.000 2.198 0.000) 2.198 1.528 ( 0.000 -1.887 0.000) 1.887 1.555 ( 0.000 -4.949 0.000) 4.949 1.581 ( 0.000 2.481 0.000) 2.481 1.596 ( 0.000 -1.980 0.000) 1.980 1.604 ( 0.000 0.774 0.000) 0.774 1.609 ( 0.000 -0.244 0.000) 0.244 1.650 ( 0.000 -3.899 0.000) 3.899 1.678 ( 0.000 1.291 0.000) 1.291 1.718 ( 0.000 -2.274 0.000) 2.274 1.720 ( 0.000 1.070 0.000) 1.070 1.747 ( 0.000 -1.831 0.000) 1.831 1.774 ( 0.000 -2.666 0.000) 2.666 1.813 ( 0.000 -0.896 0.000) 0.896 1.816 ( 0.000 2.273 0.000) 2.273 1.882 ( 0.000 -0.203 0.000) 0.203 1.889 ( 0.000 -0.478 0.000) 0.478 1.896 ( 0.000 1.274 0.000) 1.274 1.938 ( 0.000 -3.212 0.000) 3.212 1.954 ( 0.000 1.700 0.000) 1.700 1.959 ( 0.000 -0.545 0.000) 0.545 1.972 ( 0.000 -3.753 0.000) 3.753 1.998 ( 0.000 -1.629 0.000) 1.629 2.052 ( 0.000 -0.117 0.000) 0.117 2.060 ( 0.000 -0.006 0.000) 0.006 2.096 ( 0.000 -0.380 0.000) 0.380 2.097 ( 0.000 0.982 0.000) 0.982 2.136 ( 0.000 -1.397 0.000) 1.397 2.155 ( 0.000 -0.734 0.000) 0.734 2.194 ( 0.000 1.450 0.000) 1.450 2.209 ( 0.000 0.225 0.000) 0.225 2.217 ( 0.000 -0.711 0.000) 0.711 2.231 ( 0.000 1.060 0.000) 1.060 2.289 ( 0.000 0.649 0.000) 0.649 2.310 ( 0.000 0.382 0.000) 0.382 2.379 ( 0.000 0.104 0.000) 0.104 2.381 ( 0.000 -1.802 0.000) 1.802 2.453 ( 0.000 -0.093 0.000) 0.093 2.458 ( 0.000 1.829 0.000) 1.829 2.477 ( 0.000 0.134 0.000) 0.134 2.501 ( 0.000 -1.777 0.000) 1.777 2.509 ( 0.000 -2.612 0.000) 2.612 2.588 ( 0.000 -2.524 0.000) 2.524 2.596 ( 0.000 1.840 0.000) 1.840 2.612 ( 0.000 -1.964 0.000) 1.964 2.613 ( 0.000 0.256 0.000) 0.256 2.638 ( 0.000 0.213 0.000) 0.213 2.650 ( 0.000 -2.193 0.000) 2.193 2.666 ( 0.000 0.569 0.000) 0.569 2.707 ( 0.000 1.017 0.000) 1.017 2.727 ( 0.000 0.255 0.000) 0.255 2.767 ( 0.000 -1.477 0.000) 1.477 2.799 ( 0.000 -0.242 0.000) 0.242 2.820 ( 0.000 3.952 0.000) 3.952 2.874 ( 0.000 -2.578 0.000) 2.578 2.896 ( 0.000 -1.706 0.000) 1.706 2.898 ( 0.000 -1.258 0.000) 1.258 2.930 ( 0.000 0.790 0.000) 0.790 2.934 ( 0.000 0.892 0.000) 0.892 2.957 ( 0.000 0.466 0.000) 0.466 2.971 ( 0.000 -2.954 0.000) 2.954 2.977 ( 0.000 -0.261 0.000) 0.261 3.043 ( 0.000 -0.120 0.000) 0.120 3.114 ( 0.000 -0.740 0.000) 0.740 3.149 ( 0.000 1.983 0.000) 1.983 3.171 ( 0.000 -0.271 0.000) 0.271 3.195 ( 0.000 -1.334 0.000) 1.334 3.220 ( 0.000 0.401 0.000) 0.401 3.246 ( 0.000 -1.584 0.000) 1.584 3.274 ( 0.000 -1.806 0.000) 1.806 3.289 ( 0.000 -3.767 0.000) 3.767 3.364 ( 0.000 -1.947 0.000) 1.947 3.407 ( 0.000 0.888 0.000) 0.888 3.417 ( 0.000 0.496 0.000) 0.496 3.426 ( 0.000 0.298 0.000) 0.298 3.436 ( 0.000 -1.655 0.000) 1.655 3.479 ( 0.000 -0.557 0.000) 0.557 3.531 ( 0.000 -0.194 0.000) 0.194 3.560 ( 0.000 -1.491 0.000) 1.491 3.574 ( 0.000 1.001 0.000) 1.001 3.624 ( 0.000 -0.517 0.000) 0.517 3.635 ( 0.000 -1.886 0.000) 1.886 3.650 ( 0.000 0.392 0.000) 0.392 3.720 ( 0.000 0.896 0.000) 0.896 3.778 ( 0.000 1.502 0.000) 1.502 3.803 ( 0.000 -2.092 0.000) 2.092 3.814 ( 0.000 -0.688 0.000) 0.688 3.818 ( 0.000 1.412 0.000) 1.412 3.829 ( 0.000 1.571 0.000) 1.571 3.968 ( 0.000 -2.072 0.000) 2.072 3.978 ( 0.000 0.496 0.000) 0.496 3.983 ( 0.000 -1.496 0.000) 1.496 4.013 ( 0.000 -1.402 0.000) 1.402 4.054 ( 0.000 -0.931 0.000) 0.931 4.063 ( 0.000 -0.655 0.000) 0.655 4.188 ( 0.000 1.597 0.000) 1.597 4.202 ( 0.000 1.160 0.000) 1.160 4.227 ( 0.000 -0.868 0.000) 0.868 4.227 ( 0.000 -2.006 0.000) 2.006 4.261 ( 0.000 -0.366 0.000) 0.366 4.263 ( 0.000 -2.277 0.000) 2.277 4.290 ( 0.000 -0.673 0.000) 0.673 4.329 ( 0.000 -0.323 0.000) 0.323 4.343 ( 0.000 2.118 0.000) 2.118 4.390 ( 0.000 2.449 0.000) 2.449 4.408 ( 0.000 -0.185 0.000) 0.185 4.412 ( 0.000 1.874 0.000) 1.874 4.431 ( 0.000 1.655 0.000) 1.655 4.434 ( 0.000 0.177 0.000) 0.177 4.467 ( 0.000 -0.276 0.000) 0.276 4.487 ( 0.000 -0.680 0.000) 0.680 4.564 ( 0.000 1.369 0.000) 1.369 4.571 ( 0.000 -0.191 0.000) 0.191 4.588 ( 0.000 0.652 0.000) 0.652 4.612 ( 0.000 0.049 0.000) 0.049 4.626 ( 0.000 1.174 0.000) 1.174 4.641 ( 0.000 0.122 0.000) 0.122 4.649 ( 0.000 0.646 0.000) 0.646 4.655 ( 0.000 0.222 0.000) 0.222 4.700 ( 0.000 0.627 0.000) 0.627 4.709 ( 0.000 0.314 0.000) 0.314 4.767 ( 0.000 0.775 0.000) 0.775 4.777 ( 0.000 -0.156 0.000) 0.156 4.782 ( 0.000 0.705 0.000) 0.705 4.791 ( 0.000 -1.545 0.000) 1.545 4.827 ( 0.000 0.386 0.000) 0.386 4.851 ( 0.000 -0.677 0.000) 0.677 4.859 ( 0.000 0.354 0.000) 0.354 4.865 ( 0.000 -0.979 0.000) 0.979 4.871 ( 0.000 0.481 0.000) 0.481 4.882 ( 0.000 0.975 0.000) 0.975 4.893 ( 0.000 1.255 0.000) 1.255 4.910 ( 0.000 1.504 0.000) 1.504 4.925 ( 0.000 -0.448 0.000) 0.448 4.963 ( 0.000 -1.125 0.000) 1.125 5.003 ( 0.000 0.293 0.000) 0.293 5.028 ( 0.000 0.136 0.000) 0.136 5.029 ( 0.000 -2.004 0.000) 2.004 5.073 ( 0.000 -2.353 0.000) 2.353 5.115 ( 0.000 0.481 0.000) 0.481 5.145 ( 0.000 -0.282 0.000) 0.282 5.148 ( 0.000 0.293 0.000) 0.293 5.176 ( 0.000 -1.207 0.000) 1.207 ======================= Grid point 7 (6/20) ======================= q-point: ( 0.33 0.29 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 8.605 6.868 0.381) 11.017 0.669 ( 8.471 9.833 0.189) 12.981 0.734 ( 4.347 2.219 -0.891) 4.961 0.800 ( -3.586 8.196 -0.270) 8.950 0.809 ( -1.503 1.896 -0.853) 2.565 0.845 ( -6.820 2.526 0.192) 7.276 0.873 ( 2.194 2.366 -0.526) 3.270 0.923 ( -3.310 7.422 -0.930) 8.180 0.930 ( -1.543 5.472 1.618) 5.911 0.958 ( 2.890 6.927 0.232) 7.509 0.998 ( -1.204 -0.683 0.729) 1.565 1.062 ( -0.689 -1.032 -0.640) 1.396 1.072 ( 1.221 -2.761 -1.201) 3.249 1.106 ( -1.401 0.096 0.311) 1.438 1.142 ( -1.316 -2.157 1.713) 3.053 1.147 ( 2.146 -0.369 -0.964) 2.381 1.175 ( -4.350 -2.623 1.264) 5.235 1.184 ( 1.111 -2.407 0.773) 2.761 1.226 ( 0.715 -2.122 -0.273) 2.256 1.256 ( 1.557 -2.894 -1.118) 3.472 1.338 ( 2.299 1.077 -0.769) 2.653 1.370 ( 4.893 1.878 0.832) 5.307 1.395 ( 3.840 0.854 -0.135) 3.937 1.414 ( 2.946 -0.039 0.479) 2.985 1.432 ( -0.839 2.337 -0.482) 2.529 1.463 ( 5.844 1.028 -0.027) 5.934 1.511 ( -1.209 -2.312 -0.536) 2.664 1.533 ( -4.248 -0.794 -0.535) 4.355 1.543 ( -1.781 1.108 -0.067) 2.098 1.572 ( -1.158 -1.668 -0.068) 2.031 1.594 ( -1.241 -2.405 0.545) 2.761 1.614 ( 2.096 0.692 -0.553) 2.276 1.656 ( 0.122 -1.966 0.914) 2.171 1.681 ( -1.541 0.912 0.650) 1.905 1.699 ( -0.122 -0.157 -0.389) 0.437 1.726 ( 1.073 -0.787 -0.366) 1.380 1.733 ( -1.446 -3.108 0.415) 3.453 1.765 ( -0.108 -0.687 0.564) 0.895 1.804 ( -0.573 0.493 0.305) 0.815 1.824 ( -1.774 -1.311 -0.432) 2.248 1.838 ( -3.167 0.104 0.209) 3.176 1.866 ( 0.267 -0.577 0.831) 1.046 1.880 ( -1.858 -0.739 0.175) 2.008 1.907 ( -1.556 0.076 -0.483) 1.631 1.923 ( 1.448 -1.412 -0.107) 2.025 1.968 ( -3.293 -0.828 -0.886) 3.509 1.985 ( 0.238 -0.818 -1.155) 1.436 2.001 ( -0.698 -1.345 0.211) 1.529 2.032 ( 0.870 -0.618 0.606) 1.228 2.064 ( 0.174 -1.598 2.398) 2.887 2.098 ( -1.273 0.572 0.653) 1.541 2.112 ( 1.128 -0.177 0.318) 1.186 2.121 ( 1.415 0.908 -0.328) 1.713 2.145 ( -0.254 -1.558 -0.486) 1.652 2.164 ( -1.274 1.556 -1.327) 2.409 2.189 ( -1.498 -0.298 -0.918) 1.781 2.221 ( -0.241 -0.240 -0.604) 0.693 2.239 ( -0.094 0.227 1.047) 1.075 2.251 ( -0.391 0.327 1.045) 1.163 2.288 ( -3.014 1.766 -0.554) 3.537 2.361 ( 0.029 -0.032 -2.647) 2.648 2.385 ( -0.770 0.032 1.526) 1.710 2.422 ( 1.016 -1.265 2.308) 2.821 2.460 ( -1.599 -2.150 -0.997) 2.859 2.481 ( 1.186 1.596 2.188) 2.956 2.519 ( 0.024 0.976 -1.555) 1.836 2.541 ( 0.771 0.821 -0.284) 1.162 2.576 ( 0.135 -1.062 0.539) 1.199 2.580 ( -1.566 1.558 -0.389) 2.243 2.603 ( 0.057 -2.148 -0.184) 2.157 2.613 ( -0.021 -1.380 -1.473) 2.018 2.633 ( -0.351 -1.637 -0.773) 1.844 2.649 ( 0.959 -1.649 -0.236) 1.922 2.704 ( 1.794 -0.075 0.156) 1.802 2.729 ( 0.643 -0.482 1.345) 1.567 2.735 ( 0.791 -0.137 0.617) 1.012 2.747 ( 0.161 -0.539 -2.399) 2.464 2.775 ( -1.013 0.778 -1.997) 2.371 2.821 ( 0.864 -0.158 2.025) 2.207 2.866 ( -2.407 0.371 0.095) 2.437 2.873 ( -0.044 0.484 -0.298) 0.570 2.890 ( -1.768 -1.077 -1.006) 2.302 2.915 ( -1.110 -0.978 0.757) 1.662 2.932 ( -0.240 -1.619 0.968) 1.901 2.961 ( -1.398 -1.985 -1.801) 3.023 2.983 ( 0.472 -1.442 0.386) 1.566 3.073 ( 0.705 -0.083 0.124) 0.721 3.084 ( 0.583 -0.530 -0.233) 0.822 3.104 ( 4.727 -0.369 -1.537) 4.984 3.118 ( 1.743 0.822 0.633) 2.028 3.129 ( 1.878 0.528 -2.190) 2.933 3.156 ( -3.455 2.079 4.851) 6.308 3.263 ( 2.074 -0.593 -0.653) 2.254 3.266 ( 0.678 -2.150 -0.457) 2.300 3.301 ( -1.641 -1.458 1.876) 2.888 3.316 ( 2.368 -1.412 0.756) 2.859 3.355 ( 1.626 -0.213 0.701) 1.783 3.368 ( -1.872 -0.767 -0.439) 2.070 3.407 ( -1.921 -1.919 -0.142) 2.719 3.427 ( -2.370 -1.780 0.424) 2.994 3.460 ( -1.971 1.168 1.217) 2.594 3.482 ( -0.549 -0.175 0.106) 0.586 3.516 ( 2.369 -1.653 -0.886) 3.022 3.539 ( 1.361 -0.302 0.487) 1.477 3.591 ( 1.782 -1.254 -1.100) 2.441 3.625 ( 0.407 -0.772 0.869) 1.232 3.660 ( 0.783 1.209 -1.491) 2.073 3.698 ( -1.896 1.456 1.495) 2.820 3.748 ( 1.091 0.140 -4.164) 4.307 3.779 ( 2.992 -0.777 0.213) 3.099 3.786 ( -0.259 0.989 1.510) 1.824 3.806 ( 0.362 0.798 0.423) 0.974 3.820 ( 1.585 -0.724 1.688) 2.426 3.892 ( 0.808 -1.011 -2.642) 2.943 3.947 ( -0.628 -1.339 0.608) 1.599 3.960 ( -0.241 -1.158 -0.301) 1.220 3.991 ( -1.116 -2.734 -0.816) 3.063 4.024 ( 0.989 -0.731 -1.411) 1.872 4.043 ( 0.282 -0.278 0.681) 0.788 4.063 ( -0.932 -0.525 1.869) 2.153 4.171 ( -1.379 1.928 -0.182) 2.377 4.196 ( -1.346 0.949 0.263) 1.668 4.225 ( 0.757 -1.031 -0.122) 1.285 4.231 ( 0.242 -1.742 -0.013) 1.758 4.250 ( 0.340 -0.480 -0.058) 0.591 4.270 ( 0.190 -2.290 0.072) 2.299 4.280 ( -0.738 -0.483 -0.119) 0.890 4.322 ( -0.704 -0.715 0.206) 1.024 4.350 ( 0.350 1.953 -0.058) 1.985 4.379 ( -0.912 0.909 0.164) 1.298 4.386 ( -0.259 2.735 0.426) 2.780 4.398 ( -1.331 2.506 -0.461) 2.875 4.442 ( 0.307 0.110 0.299) 0.442 4.447 ( 1.311 1.574 -0.206) 2.059 4.474 ( -0.155 0.649 0.279) 0.723 4.498 ( 0.778 -0.620 -0.274) 1.031 4.563 ( 0.260 -0.568 -0.062) 0.628 4.569 ( -0.063 -0.240 0.145) 0.288 4.588 ( -1.322 -0.549 -0.194) 1.444 4.598 ( -0.234 -0.090 -0.065) 0.259 4.618 ( -0.237 1.717 0.255) 1.752 4.633 ( 0.638 1.023 -0.251) 1.232 4.648 ( -0.363 0.925 0.207) 1.015 4.665 ( 0.217 0.218 -0.068) 0.316 4.714 ( 0.607 0.763 0.130) 0.984 4.729 ( 0.788 0.687 -0.096) 1.050 4.748 ( -1.022 -0.119 -0.023) 1.029 4.771 ( -0.283 -0.652 0.058) 0.713 4.799 ( 1.364 -0.511 -0.030) 1.457 4.810 ( 1.384 -1.507 0.245) 2.061 4.833 ( -0.072 0.860 -0.129) 0.873 4.835 ( 0.054 -1.204 -0.430) 1.280 4.852 ( -1.299 -1.045 0.210) 1.680 4.864 ( -1.089 0.151 0.100) 1.104 4.867 ( -0.134 1.186 0.060) 1.196 4.898 ( 0.837 0.490 -0.188) 0.988 4.903 ( 0.777 0.885 -0.184) 1.192 4.917 ( 1.565 0.263 0.252) 1.607 4.936 ( 0.465 0.115 -0.370) 0.605 4.959 ( -0.799 -0.417 0.301) 0.950 5.000 ( -0.153 0.396 0.149) 0.450 5.017 ( -0.410 -0.142 -0.051) 0.437 5.022 ( -0.532 -1.172 0.242) 1.310 5.070 ( -0.323 -1.416 -0.232) 1.471 5.112 ( -0.053 0.597 -0.157) 0.620 5.142 ( 0.018 -0.380 0.136) 0.404 5.147 ( -0.199 -0.215 0.121) 0.317 5.170 ( -0.351 -0.896 -0.166) 0.976 ======================= Grid point 9 (7/20) ======================= q-point: ( 0.00 0.43 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 8.983 0.000) 8.983 0.713 ( 0.000 7.274 0.000) 7.274 0.724 ( 0.000 1.955 0.000) 1.955 0.836 ( 0.000 -7.020 0.000) 7.020 0.837 ( 0.000 1.714 0.000) 1.714 0.916 ( 0.000 -4.653 0.000) 4.653 0.924 ( 0.000 5.810 0.000) 5.810 0.990 ( 0.000 -1.155 0.000) 1.155 0.991 ( 0.000 3.522 0.000) 3.522 1.012 ( 0.000 -1.664 0.000) 1.664 1.056 ( 0.000 -0.435 0.000) 0.435 1.059 ( 0.000 -0.421 0.000) 0.421 1.080 ( 0.000 0.751 0.000) 0.751 1.095 ( 0.000 2.765 0.000) 2.765 1.130 ( 0.000 0.587 0.000) 0.587 1.176 ( 0.000 1.740 0.000) 1.740 1.199 ( 0.000 1.740 0.000) 1.740 1.216 ( 0.000 0.769 0.000) 0.769 1.235 ( 0.000 3.386 0.000) 3.386 1.252 ( 0.000 -0.117 0.000) 0.117 1.294 ( 0.000 -1.301 0.000) 1.301 1.295 ( 0.000 -1.059 0.000) 1.059 1.331 ( 0.000 -0.420 0.000) 0.420 1.345 ( 0.000 -1.011 0.000) 1.011 1.423 ( 0.000 2.995 0.000) 2.995 1.473 ( 0.000 -3.322 0.000) 3.322 1.480 ( 0.000 2.255 0.000) 2.255 1.525 ( 0.000 -3.346 0.000) 3.346 1.537 ( 0.000 1.773 0.000) 1.773 1.570 ( 0.000 -2.694 0.000) 2.694 1.607 ( 0.000 1.440 0.000) 1.440 1.632 ( 0.000 0.114 0.000) 0.114 1.661 ( 0.000 3.197 0.000) 3.197 1.670 ( 0.000 -2.002 0.000) 2.002 1.670 ( 0.000 -0.716 0.000) 0.716 1.712 ( 0.000 -1.669 0.000) 1.669 1.736 ( 0.000 1.101 0.000) 1.101 1.754 ( 0.000 -0.567 0.000) 0.567 1.803 ( 0.000 1.366 0.000) 1.366 1.833 ( 0.000 -0.327 0.000) 0.327 1.855 ( 0.000 -2.358 0.000) 2.358 1.856 ( 0.000 -0.810 0.000) 0.810 1.876 ( 0.000 -2.449 0.000) 2.449 1.885 ( 0.000 -4.580 0.000) 4.580 1.930 ( 0.000 1.827 0.000) 1.827 1.966 ( 0.000 -1.843 0.000) 1.843 1.996 ( 0.000 2.803 0.000) 2.803 2.006 ( 0.000 3.207 0.000) 3.207 2.048 ( 0.000 -0.751 0.000) 0.751 2.058 ( 0.000 -1.166 0.000) 1.166 2.067 ( 0.000 -2.066 0.000) 2.066 2.088 ( 0.000 -2.867 0.000) 2.867 2.102 ( 0.000 2.114 0.000) 2.114 2.160 ( 0.000 -2.731 0.000) 2.731 2.182 ( 0.000 2.662 0.000) 2.662 2.221 ( 0.000 -0.811 0.000) 0.811 2.235 ( 0.000 1.653 0.000) 1.653 2.254 ( 0.000 -0.423 0.000) 0.423 2.298 ( 0.000 -1.428 0.000) 1.428 2.299 ( 0.000 -1.576 0.000) 1.576 2.346 ( 0.000 1.973 0.000) 1.973 2.390 ( 0.000 0.124 0.000) 0.124 2.445 ( 0.000 0.832 0.000) 0.832 2.462 ( 0.000 -1.165 0.000) 1.165 2.465 ( 0.000 -1.501 0.000) 1.501 2.476 ( 0.000 -0.335 0.000) 0.335 2.501 ( 0.000 1.693 0.000) 1.693 2.541 ( 0.000 -2.262 0.000) 2.262 2.602 ( 0.000 0.168 0.000) 0.168 2.608 ( 0.000 1.712 0.000) 1.712 2.613 ( 0.000 -1.353 0.000) 1.353 2.649 ( 0.000 -0.594 0.000) 0.594 2.664 ( 0.000 1.092 0.000) 1.092 2.667 ( 0.000 -0.003 0.000) 0.003 2.740 ( 0.000 1.304 0.000) 1.304 2.746 ( 0.000 1.197 0.000) 1.197 2.762 ( 0.000 3.282 0.000) 3.282 2.793 ( 0.000 -0.147 0.000) 0.147 2.818 ( 0.000 -2.790 0.000) 2.790 2.851 ( 0.000 -4.521 0.000) 4.521 2.868 ( 0.000 0.629 0.000) 0.629 2.877 ( 0.000 -0.656 0.000) 0.656 2.918 ( 0.000 0.039 0.000) 0.039 2.931 ( 0.000 -0.244 0.000) 0.244 2.968 ( 0.000 1.007 0.000) 1.007 2.978 ( 0.000 0.135 0.000) 0.135 2.996 ( 0.000 3.594 0.000) 3.594 3.040 ( 0.000 -0.277 0.000) 0.277 3.103 ( 0.000 -0.282 0.000) 0.282 3.142 ( 0.000 -3.356 0.000) 3.356 3.158 ( 0.000 0.206 0.000) 0.206 3.187 ( 0.000 1.005 0.000) 1.005 3.191 ( 0.000 -3.475 0.000) 3.475 3.220 ( 0.000 -2.417 0.000) 2.417 3.263 ( 0.000 2.417 0.000) 2.417 3.287 ( 0.000 3.796 0.000) 3.796 3.316 ( 0.000 -2.923 0.000) 2.923 3.368 ( 0.000 -4.111 0.000) 4.111 3.420 ( 0.000 0.442 0.000) 0.442 3.427 ( 0.000 -0.452 0.000) 0.452 3.439 ( 0.000 1.694 0.000) 1.694 3.472 ( 0.000 -1.171 0.000) 1.171 3.524 ( 0.000 -0.254 0.000) 0.254 3.531 ( 0.000 -1.262 0.000) 1.262 3.596 ( 0.000 1.097 0.000) 1.097 3.609 ( 0.000 -0.371 0.000) 0.371 3.639 ( 0.000 1.144 0.000) 1.144 3.657 ( 0.000 -0.208 0.000) 0.208 3.731 ( 0.000 0.745 0.000) 0.745 3.760 ( 0.000 -2.167 0.000) 2.167 3.794 ( 0.000 0.386 0.000) 0.386 3.803 ( 0.000 -0.563 0.000) 0.563 3.862 ( 0.000 3.212 0.000) 3.212 3.874 ( 0.000 2.764 0.000) 2.764 3.924 ( 0.000 -2.677 0.000) 2.677 3.929 ( 0.000 -3.325 0.000) 3.325 3.983 ( 0.000 0.122 0.000) 0.122 3.991 ( 0.000 -0.939 0.000) 0.939 4.050 ( 0.000 0.248 0.000) 0.248 4.055 ( 0.000 -0.274 0.000) 0.274 4.197 ( 0.000 -0.865 0.000) 0.865 4.197 ( 0.000 -0.643 0.000) 0.643 4.210 ( 0.000 0.092 0.000) 0.092 4.224 ( 0.000 -1.518 0.000) 1.518 4.237 ( 0.000 2.076 0.000) 2.076 4.272 ( 0.000 -1.395 0.000) 1.395 4.276 ( 0.000 1.780 0.000) 1.780 4.312 ( 0.000 -1.606 0.000) 1.606 4.382 ( 0.000 1.578 0.000) 1.578 4.401 ( 0.000 -0.560 0.000) 0.560 4.424 ( 0.000 1.056 0.000) 1.056 4.435 ( 0.000 -0.153 0.000) 0.153 4.440 ( 0.000 1.060 0.000) 1.060 4.455 ( 0.000 0.947 0.000) 0.947 4.455 ( 0.000 -0.747 0.000) 0.747 4.472 ( 0.000 -0.879 0.000) 0.879 4.578 ( 0.000 0.549 0.000) 0.549 4.583 ( 0.000 0.221 0.000) 0.221 4.598 ( 0.000 0.672 0.000) 0.672 4.609 ( 0.000 -0.310 0.000) 0.310 4.648 ( 0.000 0.458 0.000) 0.458 4.649 ( 0.000 0.586 0.000) 0.586 4.661 ( 0.000 0.547 0.000) 0.547 4.663 ( 0.000 0.380 0.000) 0.380 4.719 ( 0.000 1.204 0.000) 1.204 4.723 ( 0.000 1.430 0.000) 1.430 4.750 ( 0.000 -1.982 0.000) 1.982 4.757 ( 0.000 -1.868 0.000) 1.868 4.785 ( 0.000 1.037 0.000) 1.037 4.800 ( 0.000 1.415 0.000) 1.415 4.809 ( 0.000 -1.576 0.000) 1.576 4.835 ( 0.000 -1.895 0.000) 1.895 4.857 ( 0.000 0.698 0.000) 0.698 4.862 ( 0.000 0.053 0.000) 0.053 4.892 ( 0.000 0.785 0.000) 0.785 4.894 ( 0.000 0.424 0.000) 0.424 4.910 ( 0.000 0.561 0.000) 0.561 4.918 ( 0.000 -0.279 0.000) 0.279 4.933 ( 0.000 0.733 0.000) 0.733 4.944 ( 0.000 -0.765 0.000) 0.765 5.004 ( 0.000 -0.183 0.000) 0.183 5.005 ( 0.000 -0.514 0.000) 0.514 5.028 ( 0.000 0.025 0.000) 0.025 5.036 ( 0.000 -1.112 0.000) 1.112 5.130 ( 0.000 0.805 0.000) 0.805 5.141 ( 0.000 -0.292 0.000) 0.292 5.156 ( 0.000 0.380 0.000) 0.380 5.162 ( 0.000 -0.365 0.000) 0.365 ======================= Grid point 10 (8/20) ======================= q-point: ( 0.33 0.43 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 4.047 7.519 0.162) 8.540 0.785 ( 2.720 3.573 0.724) 4.548 0.825 ( 6.876 5.170 0.462) 8.615 0.848 ( 0.582 0.615 -2.414) 2.559 0.887 ( 4.420 -4.633 -2.299) 6.803 0.893 ( -1.102 1.449 -0.375) 1.859 0.913 ( -1.278 3.258 -0.164) 3.504 0.946 ( -1.814 -1.952 0.509) 2.713 0.990 ( -2.554 -0.616 1.278) 2.922 1.002 ( 0.719 2.475 1.440) 2.952 1.022 ( -1.378 -0.684 -1.369) 2.059 1.062 ( -0.973 0.350 -0.106) 1.040 1.077 ( 0.356 -0.515 0.782) 1.002 1.101 ( -0.938 0.348 0.994) 1.411 1.107 ( -0.214 2.833 0.602) 2.904 1.150 ( -1.870 0.967 0.663) 2.207 1.158 ( -2.644 0.671 1.157) 2.963 1.176 ( -2.412 -1.951 -0.788) 3.201 1.212 ( -0.531 2.145 -1.105) 2.471 1.232 ( -1.175 0.320 0.256) 1.244 1.349 ( 4.441 0.819 0.367) 4.531 1.373 ( 5.134 -0.902 0.922) 5.294 1.408 ( 3.386 0.491 -0.617) 3.477 1.418 ( 3.276 -0.914 -1.345) 3.658 1.459 ( 2.228 1.848 -0.119) 2.897 1.480 ( 1.572 -1.350 -0.983) 2.294 1.503 ( 1.565 0.719 0.711) 1.863 1.516 ( -1.044 -0.315 -0.333) 1.140 1.535 ( -1.053 -1.422 -1.127) 2.099 1.541 ( -1.105 -1.530 -1.860) 2.650 1.574 ( -3.188 1.998 1.760) 4.154 1.618 ( -1.481 -1.740 1.322) 2.640 1.657 ( 1.476 2.394 0.531) 2.862 1.682 ( 1.092 -1.143 0.940) 1.839 1.686 ( -0.343 -0.667 -0.647) 0.991 1.696 ( -1.733 -1.044 -0.556) 2.098 1.721 ( 1.114 0.572 0.417) 1.320 1.766 ( 0.508 -3.814 0.758) 3.921 1.776 ( -1.320 2.010 0.235) 2.416 1.812 ( -1.206 -0.561 0.589) 1.455 1.833 ( -1.937 -0.827 -0.569) 2.182 1.840 ( -1.995 -1.222 -0.316) 2.361 1.866 ( 1.262 1.696 -0.252) 2.129 1.919 ( -0.523 -1.537 0.508) 1.702 1.927 ( -1.766 -0.420 -0.852) 2.006 1.943 ( -1.456 3.171 -0.133) 3.492 1.953 ( -2.305 -1.985 1.097) 3.234 2.003 ( -0.435 -1.172 0.458) 1.331 2.021 ( -0.612 -1.488 0.085) 1.611 2.034 ( -0.320 -2.471 -0.801) 2.617 2.052 ( -0.734 0.038 -1.491) 1.663 2.086 ( -0.220 -1.618 -0.253) 1.652 2.132 ( 1.049 0.606 1.080) 1.623 2.155 ( 1.475 -1.186 2.014) 2.764 2.179 ( -0.390 2.499 -0.326) 2.550 2.210 ( -1.083 -0.382 -1.393) 1.805 2.212 ( -1.240 1.331 -1.504) 2.360 2.239 ( -0.536 -1.033 0.241) 1.189 2.292 ( 0.417 1.893 1.998) 2.784 2.314 ( 0.573 0.430 1.744) 1.885 2.356 ( -0.098 -1.220 0.193) 1.239 2.357 ( -1.097 -0.196 -3.175) 3.365 2.429 ( -0.686 3.080 2.828) 4.237 2.443 ( -1.346 1.071 -1.810) 2.497 2.486 ( 0.610 -1.840 0.529) 2.009 2.525 ( 0.795 0.154 -1.061) 1.335 2.532 ( 1.933 -3.600 3.030) 5.087 2.554 ( 0.076 -2.237 -1.340) 2.609 2.570 ( -0.972 0.131 -0.839) 1.291 2.580 ( -0.587 -0.721 -0.076) 0.933 2.624 ( -0.093 0.707 -1.359) 1.535 2.626 ( -1.073 0.471 0.058) 1.174 2.640 ( -0.048 2.387 -0.774) 2.509 2.682 ( 1.634 -1.647 0.440) 2.361 2.727 ( -0.819 0.127 0.084) 0.833 2.734 ( -0.682 -0.599 -0.618) 1.098 2.761 ( 0.299 3.314 0.652) 3.390 2.809 ( 1.531 0.712 -0.002) 1.688 2.826 ( -1.200 0.516 0.278) 1.335 2.836 ( 1.855 -0.547 -2.024) 2.799 2.862 ( -0.247 -4.612 0.218) 4.624 2.881 ( -0.249 -1.144 -0.388) 1.233 2.895 ( -0.706 1.772 0.321) 1.934 2.924 ( -3.917 0.993 0.493) 4.071 2.936 ( -1.456 -1.368 0.845) 2.169 2.949 ( -1.868 -1.702 -1.203) 2.799 3.072 ( 1.840 0.740 -2.595) 3.266 3.091 ( -1.113 -0.066 1.526) 1.890 3.108 ( 4.447 0.848 0.370) 4.542 3.124 ( 3.330 -0.356 1.354) 3.612 3.145 ( -0.643 1.751 -1.073) 2.152 3.204 ( -0.193 -3.171 1.169) 3.385 3.220 ( -1.758 2.343 0.493) 2.970 3.256 ( 1.980 -1.146 -0.729) 2.401 3.271 ( 4.512 1.205 -0.103) 4.671 3.310 ( 0.986 -0.315 1.529) 1.847 3.334 ( 2.589 -1.265 -0.241) 2.892 3.343 ( -0.883 -2.584 -0.782) 2.840 3.381 ( -2.762 0.034 0.700) 2.849 3.394 ( -4.414 -1.302 1.746) 4.922 3.467 ( 0.610 -0.426 1.202) 1.413 3.473 ( 0.004 -0.898 0.600) 1.080 3.505 ( -0.114 1.136 -1.156) 1.625 3.529 ( -0.153 -1.016 0.037) 1.029 3.582 ( -0.300 0.669 -0.964) 1.211 3.605 ( -0.490 -1.350 0.462) 1.508 3.691 ( 2.092 1.878 -1.077) 3.011 3.717 ( 1.269 -0.284 0.061) 1.302 3.754 ( 2.606 0.561 -1.494) 3.056 3.764 ( 3.842 -0.476 -0.113) 3.873 3.795 ( 0.330 0.488 1.827) 1.920 3.809 ( 0.043 -0.607 0.122) 0.620 3.838 ( -2.681 2.127 -0.062) 3.423 3.875 ( -2.501 -1.193 -1.032) 2.957 3.914 ( 0.861 -1.075 -0.298) 1.409 3.927 ( -0.130 -2.136 -0.021) 2.140 3.967 ( -0.721 0.702 -0.875) 1.334 3.996 ( 0.143 -1.881 -0.600) 1.980 4.051 ( 0.250 0.673 0.426) 0.835 4.060 ( 0.073 -0.154 1.133) 1.145 4.190 ( -0.450 -0.524 0.170) 0.711 4.195 ( -0.251 -1.066 0.204) 1.114 4.199 ( -0.797 0.946 -0.310) 1.276 4.224 ( 0.162 -1.527 -0.105) 1.539 4.245 ( 0.681 1.097 -0.151) 1.300 4.263 ( -0.545 1.071 0.290) 1.236 4.269 ( -0.230 -0.219 -0.084) 0.328 4.300 ( -0.791 -1.572 0.152) 1.766 4.379 ( -0.287 0.836 -0.089) 0.888 4.386 ( -0.630 -0.015 0.005) 0.630 4.422 ( -0.512 1.046 0.159) 1.176 4.432 ( -0.520 0.268 0.098) 0.594 4.447 ( 0.619 1.271 0.299) 1.445 4.468 ( 1.476 0.528 0.023) 1.568 4.477 ( 0.753 -0.251 -0.221) 0.824 4.478 ( 0.752 -1.231 -0.113) 1.447 4.562 ( -0.694 0.402 -0.155) 0.817 4.568 ( -1.023 -0.059 -0.165) 1.038 4.587 ( -0.875 0.285 0.089) 0.924 4.595 ( -0.543 -0.326 0.099) 0.641 4.654 ( 0.371 1.702 0.240) 1.758 4.660 ( 0.757 1.076 -0.113) 1.321 4.668 ( 0.134 0.767 -0.091) 0.784 4.673 ( 0.212 0.271 -0.008) 0.344 4.729 ( 0.640 0.976 0.057) 1.169 4.737 ( 1.053 0.382 -0.088) 1.124 4.756 ( -1.084 0.727 0.140) 1.313 4.763 ( 0.230 -0.775 -0.150) 0.822 4.775 ( 1.101 -1.426 -0.174) 1.810 4.782 ( -0.707 -0.577 0.440) 1.013 4.800 ( -0.467 -1.461 -0.309) 1.565 4.817 ( -1.577 -2.101 0.104) 2.629 4.850 ( -0.139 0.780 -0.077) 0.796 4.862 ( -0.207 -0.384 -0.031) 0.437 4.885 ( -0.252 0.802 0.101) 0.847 4.899 ( -0.091 -0.565 0.099) 0.581 4.928 ( 1.158 1.221 -0.140) 1.688 4.935 ( 1.168 1.145 -0.191) 1.647 4.941 ( 0.373 0.212 -0.053) 0.432 4.952 ( 0.082 -0.349 0.159) 0.393 5.002 ( -0.000 -0.274 0.018) 0.275 5.005 ( -0.083 -0.388 0.288) 0.490 5.019 ( -0.397 0.505 -0.046) 0.644 5.040 ( 0.125 -1.498 -0.148) 1.510 5.126 ( -0.206 0.646 -0.052) 0.680 5.135 ( -0.371 -0.348 0.135) 0.527 5.152 ( -0.232 0.472 -0.045) 0.528 5.159 ( -0.125 -0.350 -0.047) 0.375 ======================= Grid point 21 (9/20) ======================= q-point: ( 0.00 0.00 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( -1.168 0.000 12.716) 12.769 0.334 ( 3.033 0.000 16.059) 16.343 0.484 ( 0.129 0.000 -5.733) 5.734 0.510 ( -2.079 0.000 20.658) 20.762 0.615 ( -1.790 0.000 -11.252) 11.394 0.808 ( -0.075 0.000 0.334) 0.342 0.883 ( -0.383 0.000 -5.438) 5.452 0.923 ( 0.187 0.000 -5.132) 5.135 0.967 ( 0.722 0.000 2.120) 2.239 1.007 ( -2.665 0.000 -1.876) 3.259 1.031 ( -2.272 0.000 -3.526) 4.194 1.037 ( 10.970 0.000 -0.712) 10.993 1.063 ( 5.063 0.000 -0.101) 5.064 1.066 ( -10.132 0.000 -0.973) 10.179 1.099 ( 0.180 0.000 0.745) 0.766 1.126 ( 0.693 0.000 -1.008) 1.223 1.170 ( 0.368 0.000 5.004) 5.018 1.252 ( -1.441 0.000 -2.043) 2.500 1.278 ( -0.258 0.000 0.217) 0.337 1.300 ( -0.261 0.000 -1.138) 1.168 1.313 ( -2.697 0.000 0.179) 2.703 1.320 ( 2.659 0.000 0.045) 2.660 1.346 ( 1.817 0.000 -0.232) 1.832 1.347 ( -2.721 0.000 0.122) 2.723 1.409 ( 1.388 0.000 1.480) 2.029 1.445 ( 0.490 0.000 -2.156) 2.211 1.530 ( -2.007 0.000 1.528) 2.522 1.561 ( 1.759 0.000 -1.197) 2.128 1.586 ( -0.087 0.000 1.807) 1.809 1.624 ( 0.709 0.000 -0.422) 0.825 1.637 ( -2.270 0.000 0.806) 2.409 1.646 ( -1.202 0.000 1.131) 1.650 1.661 ( -3.040 0.000 -1.132) 3.244 1.693 ( 1.738 0.000 -2.023) 2.667 1.695 ( 2.491 0.000 0.610) 2.565 1.711 ( 0.970 0.000 -2.873) 3.032 1.760 ( 1.699 0.000 -0.139) 1.705 1.780 ( -2.438 0.000 -2.152) 3.252 1.839 ( -0.707 0.000 1.440) 1.604 1.858 ( -0.440 0.000 4.168) 4.191 1.867 ( 1.058 0.000 -0.982) 1.443 1.898 ( 2.393 0.000 2.911) 3.769 1.903 ( 0.125 0.000 0.391) 0.410 1.964 ( 3.331 0.000 -1.280) 3.568 1.976 ( -2.074 0.000 -0.112) 2.077 1.980 ( -1.872 0.000 -1.667) 2.507 2.036 ( 0.674 0.000 -1.416) 1.568 2.036 ( 0.012 0.000 -0.393) 0.393 2.044 ( 0.454 0.000 2.414) 2.456 2.088 ( -2.137 0.000 -1.076) 2.393 2.122 ( -1.060 0.000 0.456) 1.154 2.126 ( -0.023 0.000 -0.050) 0.055 2.143 ( -0.530 0.000 0.308) 0.613 2.160 ( 2.369 0.000 0.137) 2.373 2.174 ( -0.886 0.000 -0.025) 0.887 2.178 ( -3.827 0.000 -0.026) 3.827 2.199 ( 3.691 0.000 -1.923) 4.162 2.206 ( -0.866 0.000 -3.076) 3.195 2.270 ( 0.530 0.000 1.399) 1.497 2.299 ( -1.102 0.000 -1.152) 1.594 2.329 ( -1.890 0.000 5.098) 5.437 2.385 ( 4.696 0.000 0.544) 4.727 2.406 ( 0.420 0.000 2.181) 2.221 2.449 ( 1.336 0.000 4.804) 4.986 2.476 ( -1.461 0.000 -4.318) 4.559 2.517 ( 1.943 0.000 3.745) 4.219 2.587 ( 0.194 0.000 -0.129) 0.233 2.593 ( -1.756 0.000 -3.536) 3.948 2.617 ( 1.859 0.000 0.308) 1.884 2.628 ( -0.521 0.000 1.333) 1.431 2.633 ( -3.449 0.000 -0.686) 3.517 2.679 ( -2.667 0.000 -2.926) 3.959 2.695 ( 1.618 0.000 -1.935) 2.522 2.697 ( -1.038 0.000 -1.980) 2.235 2.764 ( 1.331 0.000 0.622) 1.469 2.765 ( 1.394 0.000 -0.304) 1.427 2.767 ( 1.154 0.000 0.997) 1.525 2.774 ( -2.261 0.000 0.438) 2.303 2.836 ( -0.638 0.000 0.106) 0.647 2.848 ( -1.362 0.000 0.496) 1.450 2.926 ( -2.904 0.000 -0.618) 2.969 2.927 ( 3.101 0.000 0.105) 3.103 2.935 ( 1.095 0.000 -0.167) 1.107 2.947 ( -4.899 0.000 -1.179) 5.039 2.998 ( 1.068 0.000 0.290) 1.106 3.009 ( 2.992 0.000 -1.806) 3.495 3.023 ( -2.306 0.000 2.905) 3.709 3.032 ( -2.443 0.000 2.369) 3.403 3.089 ( 2.329 0.000 -1.355) 2.694 3.118 ( 2.722 0.000 -4.961) 5.658 3.158 ( 1.038 0.000 3.519) 3.669 3.208 ( 1.724 0.000 -1.044) 2.015 3.284 ( -5.282 0.000 -0.557) 5.312 3.294 ( 1.684 0.000 5.144) 5.413 3.311 ( 0.672 0.000 -1.656) 1.787 3.332 ( 1.751 0.000 1.537) 2.330 3.372 ( -1.860 0.000 -0.958) 2.092 3.386 ( 0.268 0.000 0.385) 0.469 3.424 ( 0.030 0.000 0.425) 0.426 3.438 ( -0.891 0.000 0.461) 1.003 3.477 ( -0.025 0.000 -1.033) 1.034 3.490 ( 4.438 0.000 -3.802) 5.844 3.521 ( -4.046 0.000 2.263) 4.636 3.547 ( 2.401 0.000 -0.658) 2.490 3.620 ( -0.335 0.000 -0.648) 0.729 3.639 ( 4.341 0.000 -1.129) 4.485 3.696 ( 0.527 0.000 2.229) 2.290 3.741 ( -1.858 0.000 3.253) 3.746 3.746 ( -0.414 0.000 -1.078) 1.155 3.770 ( 2.381 0.000 -2.322) 3.326 3.806 ( -0.789 0.000 2.334) 2.464 3.840 ( -2.491 0.000 -1.112) 2.728 3.849 ( 1.935 0.000 1.005) 2.180 3.895 ( -0.329 0.000 -2.028) 2.055 3.977 ( 3.283 0.000 0.715) 3.360 3.986 ( -1.502 0.000 -0.369) 1.547 4.044 ( -5.678 0.000 2.007) 6.023 4.060 ( 0.320 0.000 1.443) 1.478 4.077 ( 0.694 0.000 -1.544) 1.692 4.098 ( 2.366 0.000 -1.343) 2.720 4.139 ( 0.788 0.000 0.380) 0.875 4.148 ( -0.378 0.000 -0.481) 0.612 4.238 ( 0.861 0.000 1.073) 1.376 4.265 ( -0.485 0.000 -1.480) 1.558 4.287 ( 0.350 0.000 0.734) 0.813 4.292 ( 0.041 0.000 0.342) 0.345 4.316 ( -1.103 0.000 0.051) 1.105 4.321 ( 1.600 0.000 0.028) 1.600 4.324 ( 0.744 0.000 -0.280) 0.795 4.335 ( -1.239 0.000 -0.834) 1.494 4.360 ( -0.638 0.000 0.390) 0.748 4.367 ( 0.565 0.000 -0.308) 0.643 4.412 ( 0.093 0.000 0.557) 0.565 4.420 ( 0.084 0.000 -0.032) 0.090 4.451 ( 0.368 0.000 0.131) 0.391 4.455 ( -0.404 0.000 -0.328) 0.520 4.547 ( 0.858 0.000 0.591) 1.042 4.552 ( -0.681 0.000 0.101) 0.689 4.566 ( 0.136 0.000 -0.158) 0.209 4.568 ( -2.152 0.000 -0.334) 2.177 4.639 ( -0.040 0.000 0.360) 0.362 4.650 ( 0.434 0.000 -0.611) 0.749 4.655 ( 1.113 0.000 0.363) 1.170 4.663 ( -2.452 0.000 -0.378) 2.481 4.694 ( -0.150 0.000 -0.049) 0.158 4.695 ( 0.279 0.000 -0.182) 0.333 4.745 ( -0.145 0.000 1.092) 1.102 4.760 ( -0.224 0.000 -0.325) 0.394 4.764 ( 1.044 0.000 0.311) 1.089 4.769 ( -0.384 0.000 -0.179) 0.424 4.827 ( -0.052 0.000 0.236) 0.241 4.830 ( 0.274 0.000 0.139) 0.307 4.841 ( -0.079 0.000 0.432) 0.439 4.849 ( -0.396 0.000 -0.013) 0.396 4.868 ( 0.185 0.000 -0.384) 0.427 4.870 ( -0.004 0.000 -0.592) 0.592 4.893 ( -0.208 0.000 0.752) 0.780 4.916 ( -0.071 0.000 0.508) 0.513 4.918 ( 0.542 0.000 -1.477) 1.573 4.927 ( -0.044 0.000 -0.438) 0.440 5.003 ( 0.211 0.000 0.313) 0.378 5.009 ( -0.174 0.000 -0.201) 0.266 5.095 ( -0.607 0.000 1.241) 1.382 5.116 ( 1.009 0.000 -0.683) 1.218 5.151 ( 0.788 0.000 -0.105) 0.795 5.153 ( -0.563 0.000 -0.300) 0.637 5.177 ( -0.087 0.000 0.382) 0.392 5.187 ( -2.030 0.000 -0.614) 2.121 ======================= Grid point 22 (10/20) ======================= q-point: ( 0.33 0.00 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 11.055 0.000 7.266) 13.230 0.431 ( 10.090 0.000 9.331) 13.743 0.600 ( 7.916 0.000 -5.912) 9.880 0.611 ( 2.191 0.000 -6.764) 7.110 0.687 ( -7.887 0.000 2.266) 8.206 0.746 ( -5.780 0.000 1.087) 5.881 0.783 ( -7.311 0.000 1.565) 7.477 0.805 ( 7.900 0.000 2.839) 8.395 0.807 ( -7.055 0.000 -5.560) 8.982 0.963 ( 1.338 0.000 -2.467) 2.806 1.023 ( -0.452 0.000 0.207) 0.497 1.066 ( -4.075 0.000 0.257) 4.083 1.095 ( 3.913 0.000 1.072) 4.057 1.098 ( -1.753 0.000 -0.011) 1.753 1.149 ( 0.448 0.000 1.011) 1.106 1.218 ( -4.657 0.000 1.741) 4.972 1.227 ( 4.960 0.000 0.314) 4.970 1.267 ( -0.561 0.000 0.614) 0.832 1.273 ( 6.998 0.000 -2.410) 7.401 1.309 ( 2.204 0.000 -0.329) 2.228 1.318 ( 5.091 0.000 -0.234) 5.096 1.332 ( 3.963 0.000 -0.453) 3.989 1.406 ( -0.167 0.000 1.012) 1.026 1.425 ( -1.980 0.000 -1.249) 2.341 1.436 ( 3.188 0.000 1.305) 3.445 1.440 ( 1.176 0.000 0.662) 1.350 1.507 ( 0.034 0.000 -0.626) 0.627 1.530 ( -4.556 0.000 3.212) 5.574 1.572 ( -2.805 0.000 -1.123) 3.021 1.580 ( -0.632 0.000 -0.995) 1.179 1.591 ( -0.821 0.000 -0.263) 0.862 1.606 ( -3.090 0.000 -0.738) 3.177 1.628 ( 1.671 0.000 0.464) 1.734 1.696 ( -0.418 0.000 -1.032) 1.113 1.720 ( -1.447 0.000 2.283) 2.703 1.744 ( 3.740 0.000 1.151) 3.913 1.762 ( 0.539 0.000 -2.790) 2.842 1.811 ( 1.658 0.000 0.927) 1.899 1.828 ( 1.789 0.000 0.611) 1.890 1.873 ( -1.739 0.000 -0.524) 1.817 1.874 ( 0.189 0.000 2.402) 2.409 1.911 ( 0.692 0.000 -2.570) 2.661 1.918 ( -2.023 0.000 0.943) 2.232 1.925 ( -3.417 0.000 -0.775) 3.504 1.944 ( -6.356 0.000 -0.756) 6.401 1.958 ( -3.929 0.000 -1.510) 4.209 1.990 ( 4.016 0.000 0.613) 4.063 2.002 ( -1.659 0.000 2.540) 3.033 2.028 ( 0.321 0.000 -2.810) 2.828 2.049 ( 2.219 0.000 -0.173) 2.226 2.087 ( -2.412 0.000 1.855) 3.042 2.096 ( -1.255 0.000 -1.428) 1.901 2.138 ( -1.279 0.000 0.214) 1.297 2.138 ( -2.115 0.000 -2.299) 3.124 2.166 ( -0.582 0.000 0.420) 0.718 2.171 ( 0.927 0.000 -0.739) 1.186 2.228 ( 2.320 0.000 0.265) 2.335 2.252 ( -0.152 0.000 0.103) 0.183 2.266 ( -1.573 0.000 -0.825) 1.776 2.272 ( -0.605 0.000 1.853) 1.949 2.283 ( 0.303 0.000 1.797) 1.822 2.416 ( -2.400 0.000 -4.950) 5.502 2.420 ( 0.011 0.000 2.916) 2.916 2.470 ( 1.457 0.000 1.060) 1.802 2.484 ( 0.292 0.000 -1.045) 1.085 2.496 ( -3.339 0.000 4.481) 5.588 2.534 ( -0.725 0.000 -4.476) 4.535 2.535 ( -1.643 0.000 0.373) 1.685 2.595 ( 0.686 0.000 -0.267) 0.736 2.611 ( 0.011 0.000 0.409) 0.409 2.624 ( -0.502 0.000 -0.177) 0.532 2.674 ( -0.436 0.000 -0.229) 0.493 2.703 ( 0.611 0.000 -1.635) 1.746 2.717 ( -1.403 0.000 -0.723) 1.579 2.719 ( 1.427 0.000 2.367) 2.764 2.754 ( 0.121 0.000 1.369) 1.374 2.797 ( -0.960 0.000 2.029) 2.244 2.799 ( -0.152 0.000 -0.361) 0.392 2.828 ( 1.948 0.000 -0.903) 2.147 2.831 ( 2.255 0.000 0.335) 2.279 2.881 ( -0.484 0.000 -1.454) 1.532 2.886 ( -0.680 0.000 -1.446) 1.598 2.922 ( -4.653 0.000 3.320) 5.716 2.953 ( -2.035 0.000 -1.193) 2.359 2.992 ( 2.631 0.000 -2.299) 3.494 3.005 ( -1.889 0.000 -0.327) 1.917 3.041 ( 3.907 0.000 -0.245) 3.914 3.063 ( 3.047 0.000 -0.837) 3.160 3.135 ( 0.857 0.000 -1.362) 1.609 3.150 ( -5.263 0.000 2.169) 5.693 3.204 ( 4.706 0.000 1.493) 4.937 3.243 ( 2.720 0.000 1.232) 2.986 3.277 ( 2.608 0.000 0.346) 2.631 3.313 ( -1.726 0.000 1.225) 2.117 3.323 ( 0.535 0.000 3.606) 3.645 3.356 ( 2.225 0.000 -1.099) 2.481 3.366 ( -0.335 0.000 -1.380) 1.420 3.402 ( -0.456 0.000 0.818) 0.936 3.409 ( -2.181 0.000 1.279) 2.528 3.432 ( 1.040 0.000 -2.453) 2.664 3.462 ( -0.531 0.000 0.323) 0.621 3.526 ( -0.407 0.000 -0.160) 0.437 3.535 ( -0.655 0.000 0.437) 0.787 3.567 ( 2.390 0.000 -1.078) 2.622 3.610 ( -4.518 0.000 2.059) 4.965 3.634 ( -0.304 0.000 -0.557) 0.635 3.642 ( 2.511 0.000 -1.365) 2.858 3.699 ( -1.915 0.000 1.516) 2.442 3.718 ( 0.169 0.000 -1.594) 1.603 3.748 ( -6.181 0.000 1.857) 6.454 3.786 ( 3.676 0.000 -4.558) 5.855 3.806 ( -1.822 0.000 2.857) 3.388 3.873 ( 1.763 0.000 1.167) 2.114 3.916 ( 3.022 0.000 0.752) 3.114 3.949 ( -0.514 0.000 1.068) 1.186 4.008 ( 3.209 0.000 0.031) 3.209 4.041 ( 1.974 0.000 0.984) 2.206 4.056 ( 0.198 0.000 0.669) 0.698 4.064 ( -3.684 0.000 -2.573) 4.494 4.081 ( -0.755 0.000 -0.956) 1.219 4.130 ( -1.380 0.000 -0.442) 1.449 4.140 ( -1.018 0.000 0.410) 1.097 4.221 ( -0.936 0.000 0.735) 1.190 4.243 ( -0.486 0.000 -0.855) 0.984 4.279 ( -0.657 0.000 -0.020) 0.658 4.297 ( -1.266 0.000 0.628) 1.413 4.301 ( -0.034 0.000 0.158) 0.161 4.304 ( -0.501 0.000 0.355) 0.615 4.329 ( 1.052 0.000 -0.526) 1.176 4.344 ( 0.657 0.000 0.321) 0.731 4.358 ( -1.925 0.000 -0.209) 1.937 4.371 ( -1.079 0.000 -0.307) 1.122 4.417 ( -0.008 0.000 0.987) 0.987 4.433 ( 0.548 0.000 -0.297) 0.624 4.457 ( 0.664 0.000 0.232) 0.703 4.463 ( 0.865 0.000 -0.386) 0.948 4.560 ( 0.588 0.000 0.196) 0.619 4.571 ( 0.030 0.000 -0.044) 0.053 4.599 ( 2.290 0.000 1.898) 2.974 4.622 ( -0.737 0.000 0.245) 0.777 4.625 ( -0.120 0.000 -0.699) 0.709 4.661 ( 0.361 0.000 -1.490) 1.534 4.676 ( -0.373 0.000 2.165) 2.197 4.692 ( -0.020 0.000 0.033) 0.039 4.692 ( 1.020 0.000 -1.361) 1.701 4.699 ( 1.309 0.000 -1.363) 1.890 4.763 ( 0.164 0.000 -0.149) 0.222 4.766 ( 1.243 0.000 -0.348) 1.290 4.783 ( 1.264 0.000 0.290) 1.297 4.790 ( 0.660 0.000 -0.103) 0.668 4.831 ( -0.340 0.000 -0.447) 0.562 4.831 ( -0.129 0.000 -0.710) 0.721 4.842 ( 0.434 0.000 0.915) 1.012 4.855 ( 0.593 0.000 -0.641) 0.874 4.865 ( -0.528 0.000 -0.113) 0.540 4.871 ( -0.066 0.000 -1.198) 1.200 4.906 ( 1.685 0.000 -0.145) 1.691 4.918 ( 0.053 0.000 0.451) 0.454 4.929 ( 0.127 0.000 -0.360) 0.382 4.933 ( 0.331 0.000 -1.040) 1.091 5.014 ( 0.825 0.000 0.362) 0.900 5.016 ( 1.035 0.000 -0.402) 1.111 5.077 ( -0.786 0.000 0.263) 0.829 5.078 ( -3.035 0.000 1.373) 3.331 5.139 ( -1.541 0.000 0.850) 1.760 5.142 ( 0.460 0.000 -1.201) 1.286 5.167 ( 0.044 0.000 0.261) 0.265 5.171 ( -0.003 0.000 -0.211) 0.212 ======================= Grid point 23 (11/20) ======================= q-point: (-0.33 0.00 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -11.077 0.000 7.719) 13.501 0.444 ( -13.313 0.000 5.763) 14.507 0.576 ( -7.580 0.000 -6.656) 10.088 0.627 ( 3.589 0.000 -1.696) 3.970 0.718 ( 3.556 0.000 -4.718) 5.908 0.720 ( 10.698 0.000 3.927) 11.396 0.755 ( -0.057 0.000 1.685) 1.686 0.787 ( 9.079 0.000 -2.739) 9.483 0.841 ( -3.282 0.000 2.651) 4.219 0.972 ( -4.893 0.000 -5.077) 7.051 1.022 ( 1.976 0.000 0.922) 2.181 1.073 ( -0.007 0.000 -0.077) 0.077 1.075 ( -2.158 0.000 -1.048) 2.399 1.106 ( 0.736 0.000 2.085) 2.212 1.161 ( 9.270 0.000 0.221) 9.273 1.201 ( -3.165 0.000 3.367) 4.621 1.227 ( -6.937 0.000 1.731) 7.149 1.230 ( -2.371 0.000 -0.503) 2.424 1.289 ( 1.471 0.000 -1.255) 1.933 1.313 ( -4.645 0.000 -0.739) 4.703 1.334 ( -4.374 0.000 -0.302) 4.385 1.338 ( -1.996 0.000 -2.123) 2.914 1.386 ( -1.772 0.000 1.747) 2.488 1.429 ( 1.098 0.000 -0.748) 1.329 1.437 ( -4.227 0.000 0.611) 4.271 1.443 ( -1.232 0.000 0.669) 1.402 1.517 ( 0.414 0.000 -1.230) 1.298 1.542 ( 4.196 0.000 0.820) 4.275 1.544 ( 3.950 0.000 2.973) 4.944 1.588 ( -0.135 0.000 -0.308) 0.336 1.596 ( 4.893 0.000 -0.955) 4.985 1.610 ( 0.686 0.000 -1.617) 1.756 1.668 ( -0.300 0.000 -2.540) 2.557 1.681 ( 1.033 0.000 0.479) 1.139 1.710 ( -0.458 0.000 1.139) 1.227 1.753 ( -2.251 0.000 -0.205) 2.260 1.771 ( -4.954 0.000 -0.802) 5.019 1.816 ( -0.930 0.000 -0.845) 1.256 1.845 ( 0.660 0.000 4.072) 4.126 1.851 ( 0.926 0.000 -0.235) 0.955 1.861 ( -0.580 0.000 1.023) 1.176 1.876 ( 1.518 0.000 0.241) 1.537 1.877 ( 2.171 0.000 1.956) 2.922 1.917 ( 0.660 0.000 0.106) 0.668 1.930 ( 1.942 0.000 0.619) 2.038 1.966 ( 2.913 0.000 -2.812) 4.048 1.996 ( 1.591 0.000 -0.048) 1.592 2.047 ( -1.314 0.000 -3.475) 3.716 2.049 ( -0.933 0.000 1.059) 1.411 2.050 ( 2.198 0.000 -0.982) 2.407 2.085 ( 3.860 0.000 -0.125) 3.862 2.097 ( 0.723 0.000 0.394) 0.823 2.128 ( 0.232 0.000 0.220) 0.320 2.143 ( 1.346 0.000 -1.821) 2.265 2.157 ( 0.923 0.000 0.716) 1.168 2.199 ( 1.457 0.000 -1.486) 2.081 2.228 ( -2.298 0.000 -0.122) 2.301 2.237 ( -1.145 0.000 0.284) 1.180 2.259 ( -0.183 0.000 -0.566) 0.595 2.288 ( 2.970 0.000 0.685) 3.048 2.309 ( 1.917 0.000 4.491) 4.883 2.357 ( -2.809 0.000 -4.631) 5.416 2.419 ( -0.168 0.000 3.627) 3.631 2.434 ( -1.109 0.000 2.440) 2.681 2.467 ( 0.895 0.000 3.193) 3.316 2.483 ( 0.272 0.000 -2.792) 2.806 2.554 ( 2.226 0.000 -2.322) 3.216 2.582 ( 0.144 0.000 -0.106) 0.179 2.610 ( -0.363 0.000 -0.975) 1.041 2.623 ( 4.326 0.000 -0.112) 4.327 2.645 ( 0.017 0.000 -2.010) 2.010 2.676 ( 3.134 0.000 -1.041) 3.303 2.687 ( -1.144 0.000 0.007) 1.144 2.702 ( -0.879 0.000 -0.565) 1.045 2.760 ( -0.888 0.000 -0.650) 1.100 2.776 ( -0.003 0.000 0.490) 0.490 2.792 ( -0.572 0.000 1.323) 1.441 2.803 ( -1.095 0.000 -0.807) 1.360 2.828 ( -0.107 0.000 -0.181) 0.211 2.833 ( 0.523 0.000 -0.776) 0.936 2.856 ( 1.058 0.000 1.873) 2.151 2.869 ( 1.138 0.000 0.628) 1.299 2.940 ( 4.438 0.000 -0.098) 4.439 2.970 ( 0.412 0.000 -1.389) 1.449 3.014 ( 3.731 0.000 -4.500) 5.846 3.020 ( -1.650 0.000 -2.872) 3.312 3.045 ( -3.588 0.000 1.052) 3.739 3.053 ( -1.554 0.000 -0.227) 1.571 3.082 ( 0.301 0.000 2.858) 2.874 3.172 ( -8.534 0.000 4.075) 9.457 3.186 ( 1.146 0.000 -1.879) 2.201 3.215 ( -4.374 0.000 4.585) 6.336 3.259 ( -0.882 0.000 -1.670) 1.889 3.266 ( -0.835 0.000 4.980) 5.050 3.350 ( 2.237 0.000 0.735) 2.354 3.361 ( 0.372 0.000 1.482) 1.528 3.370 ( 0.650 0.000 -1.030) 1.218 3.402 ( 1.259 0.000 -0.421) 1.328 3.438 ( -0.856 0.000 1.613) 1.826 3.457 ( -0.572 0.000 -0.030) 0.573 3.459 ( 4.150 0.000 -0.824) 4.231 3.488 ( -2.382 0.000 -0.532) 2.441 3.504 ( -6.159 0.000 1.504) 6.340 3.566 ( 2.628 0.000 -1.325) 2.943 3.599 ( -3.791 0.000 1.187) 3.972 3.609 ( 1.464 0.000 0.234) 1.482 3.683 ( 4.333 0.000 -2.323) 4.917 3.691 ( -4.533 0.000 3.397) 5.665 3.716 ( 0.694 0.000 -1.286) 1.462 3.733 ( 3.778 0.000 0.416) 3.801 3.784 ( 2.498 0.000 -2.098) 3.262 3.852 ( 2.330 0.000 0.046) 2.330 3.879 ( -4.901 0.000 0.464) 4.923 3.930 ( -0.116 0.000 -0.933) 0.940 3.984 ( 3.247 0.000 1.633) 3.635 4.004 ( 2.311 0.000 -3.278) 4.010 4.012 ( -4.705 0.000 2.456) 5.307 4.037 ( -1.849 0.000 0.491) 1.913 4.066 ( 0.692 0.000 0.486) 0.846 4.094 ( -1.157 0.000 -2.136) 2.429 4.123 ( 1.605 0.000 0.003) 1.605 4.143 ( 2.067 0.000 0.358) 2.098 4.223 ( -0.770 0.000 1.050) 1.302 4.237 ( 1.377 0.000 -0.811) 1.598 4.272 ( 1.617 0.000 0.386) 1.663 4.295 ( -0.011 0.000 0.590) 0.590 4.301 ( -0.508 0.000 0.006) 0.508 4.306 ( 1.138 0.000 0.354) 1.192 4.330 ( -0.596 0.000 -0.313) 0.673 4.349 ( -0.194 0.000 0.038) 0.198 4.361 ( 1.152 0.000 -0.688) 1.341 4.365 ( 1.157 0.000 0.208) 1.176 4.416 ( -0.066 0.000 1.040) 1.042 4.432 ( -0.552 0.000 -0.227) 0.597 4.457 ( -0.584 0.000 0.124) 0.597 4.465 ( -0.725 0.000 -0.416) 0.835 4.563 ( -0.575 0.000 -0.119) 0.587 4.565 ( -0.294 0.000 0.448) 0.536 4.604 ( -1.922 0.000 1.380) 2.366 4.628 ( 0.418 0.000 -0.386) 0.570 4.632 ( -0.465 0.000 1.164) 1.253 4.646 ( -0.123 0.000 1.185) 1.192 4.651 ( -1.295 0.000 -2.533) 2.845 4.690 ( -0.101 0.000 -0.099) 0.142 4.694 ( 0.160 0.000 0.110) 0.194 4.717 ( 0.010 0.000 -0.682) 0.682 4.768 ( 0.138 0.000 -0.114) 0.179 4.768 ( -0.700 0.000 -0.756) 1.030 4.787 ( -0.955 0.000 0.349) 1.017 4.795 ( -1.113 0.000 -0.995) 1.493 4.825 ( 0.051 0.000 -0.063) 0.082 4.830 ( -0.422 0.000 -1.161) 1.235 4.845 ( -0.502 0.000 0.265) 0.568 4.854 ( -0.007 0.000 0.162) 0.162 4.862 ( 0.530 0.000 -0.044) 0.532 4.870 ( 0.032 0.000 -0.753) 0.754 4.914 ( -1.292 0.000 0.396) 1.352 4.915 ( -0.245 0.000 -0.315) 0.399 4.927 ( -0.633 0.000 -0.465) 0.785 4.930 ( -0.075 0.000 -0.543) 0.549 5.008 ( -0.872 0.000 0.247) 0.906 5.020 ( -0.841 0.000 -0.186) 0.861 5.075 ( 2.145 0.000 0.542) 2.212 5.090 ( 1.526 0.000 0.405) 1.579 5.124 ( 0.535 0.000 0.238) 0.585 5.159 ( 0.319 0.000 -0.643) 0.718 5.172 ( 1.175 0.000 -0.346) 1.225 5.173 ( 0.158 0.000 -0.260) 0.304 ======================= Grid point 24 (12/20) ======================= q-point: ( 0.00 0.14 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -1.039 7.711 9.326) 12.145 0.430 ( 1.723 8.598 11.989) 14.854 0.546 ( 0.905 4.970 -8.199) 9.631 0.659 ( -1.276 5.065 -6.046) 7.990 0.667 ( -1.617 12.203 9.744) 15.699 0.815 ( -1.595 1.256 2.176) 2.976 0.873 ( 1.268 -0.859 -2.764) 3.160 0.916 ( 1.228 0.271 -3.397) 3.622 0.989 ( 1.922 0.964 0.990) 2.367 1.008 ( -1.814 0.721 0.828) 2.120 1.019 ( -1.794 -1.287 -0.157) 2.214 1.026 ( -1.290 0.967 0.753) 1.780 1.071 ( 2.316 1.676 -0.968) 3.018 1.073 ( 3.518 1.258 -2.452) 4.470 1.114 ( -3.875 0.604 -0.155) 3.925 1.124 ( 0.997 0.018 -0.866) 1.321 1.157 ( 0.014 -1.339 3.701) 3.936 1.218 ( -0.855 -4.056 -1.898) 4.559 1.254 ( 0.643 -1.912 -0.401) 2.057 1.263 ( -1.800 -0.385 -1.178) 2.186 1.303 ( 1.639 0.161 1.114) 1.988 1.332 ( -0.519 -0.580 -0.536) 0.945 1.344 ( -0.081 -0.925 -1.875) 2.092 1.351 ( 0.721 -1.019 -1.602) 2.031 1.412 ( 0.192 -0.579 0.862) 1.056 1.438 ( 0.477 -2.473 -1.527) 2.945 1.525 ( -0.729 1.097 0.742) 1.512 1.552 ( 1.122 -0.814 -1.681) 2.179 1.607 ( -0.323 1.937 2.018) 2.816 1.616 ( 0.384 -0.214 1.214) 1.292 1.622 ( -1.782 -0.966 1.301) 2.409 1.644 ( 0.171 -1.071 -0.843) 1.374 1.667 ( 2.626 -0.559 -0.670) 2.767 1.682 ( -2.040 1.595 -1.011) 2.780 1.701 ( -1.824 -0.412 0.113) 1.874 1.728 ( 1.575 0.963 -1.981) 2.708 1.757 ( 0.283 -0.968 1.455) 1.770 1.787 ( 1.461 0.957 -0.998) 2.012 1.807 ( -1.968 -1.280 1.485) 2.778 1.839 ( -0.065 -1.294 0.242) 1.318 1.866 ( 0.886 -2.889 -1.619) 3.428 1.886 ( 0.259 -1.465 0.238) 1.507 1.898 ( -0.044 0.713 -0.132) 0.726 1.918 ( 0.139 0.319 0.103) 0.362 1.978 ( 1.882 -0.583 1.437) 2.439 2.010 ( -1.496 -0.665 -1.770) 2.411 2.025 ( -0.108 -1.821 1.860) 2.605 2.034 ( 0.768 0.980 1.343) 1.831 2.040 ( 0.388 -0.622 0.042) 0.735 2.065 ( -1.441 -2.944 -1.287) 3.522 2.121 ( 0.637 -0.180 1.247) 1.412 2.131 ( -1.112 -2.342 0.289) 2.609 2.144 ( 1.187 -1.121 -1.425) 2.167 2.161 ( -0.847 2.939 -1.222) 3.294 2.184 ( -0.578 -0.036 1.066) 1.214 2.205 ( 0.369 1.706 1.329) 2.194 2.219 ( -1.081 1.789 -1.043) 2.336 2.233 ( -0.327 1.445 -0.720) 1.648 2.259 ( 0.968 -0.233 0.244) 1.025 2.265 ( 0.815 -0.109 -0.794) 1.143 2.342 ( -0.946 0.422 0.423) 1.119 2.384 ( -0.522 -0.481 -2.540) 2.637 2.412 ( 1.715 0.254 1.803) 2.501 2.466 ( 0.067 -0.460 -1.878) 1.934 2.489 ( 0.006 2.409 3.240) 4.037 2.512 ( 2.292 -0.753 2.972) 3.828 2.580 ( -0.645 -0.617 1.112) 1.425 2.597 ( -0.681 -1.654 -0.369) 1.826 2.608 ( -1.502 0.695 -1.525) 2.250 2.628 ( 1.204 0.172 -1.935) 2.286 2.639 ( -2.889 0.257 0.343) 2.920 2.657 ( -0.491 -1.584 0.086) 1.661 2.667 ( -0.367 -1.556 -1.086) 1.932 2.673 ( 1.691 -1.526 -1.371) 2.659 2.715 ( -1.353 -3.162 1.138) 3.623 2.738 ( -0.306 -1.354 -0.882) 1.644 2.770 ( -0.510 0.404 2.031) 2.132 2.804 ( 0.240 1.118 0.125) 1.151 2.822 ( 0.821 -0.103 1.601) 1.802 2.854 ( 0.426 0.444 -2.228) 2.311 2.901 ( -2.824 -1.586 -0.147) 3.243 2.918 ( 2.180 -0.547 -0.428) 2.288 2.934 ( -0.865 -0.729 0.883) 1.435 2.961 ( -0.121 0.018 -2.079) 2.083 2.985 ( -3.067 -0.416 2.022) 3.697 2.998 ( 1.653 -0.224 -0.765) 1.835 3.004 ( -0.878 -1.636 2.797) 3.357 3.042 ( 0.174 0.621 0.449) 0.786 3.086 ( 1.838 -0.285 -2.485) 3.104 3.108 ( 2.941 -0.778 -4.302) 5.269 3.135 ( 0.737 -2.202 3.659) 4.334 3.208 ( 0.643 -0.634 -2.360) 2.527 3.269 ( -2.948 -1.172 1.020) 3.332 3.286 ( -0.630 -0.935 1.998) 2.294 3.310 ( 4.965 -1.082 -1.039) 5.187 3.329 ( -2.162 0.072 0.219) 2.174 3.364 ( -1.416 -1.105 -2.089) 2.755 3.377 ( -0.205 -0.198 0.942) 0.984 3.412 ( 0.738 -1.273 0.884) 1.717 3.435 ( -0.073 0.755 2.139) 2.269 3.473 ( -0.704 -0.424 -0.278) 0.868 3.498 ( 3.330 0.423 -2.176) 4.001 3.523 ( -0.005 0.285 1.353) 1.383 3.553 ( -1.126 0.075 -1.067) 1.553 3.621 ( -0.229 -0.350 1.095) 1.172 3.625 ( 3.612 -0.473 0.974) 3.771 3.693 ( -2.679 -1.491 1.171) 3.282 3.701 ( 0.160 -2.685 1.525) 3.092 3.729 ( 2.577 -0.645 -0.013) 2.657 3.750 ( -0.335 0.690 -0.549) 0.943 3.787 ( 0.031 -1.444 0.853) 1.677 3.802 ( -3.357 -1.423 0.602) 3.695 3.842 ( 0.470 -0.283 1.151) 1.275 3.865 ( -1.251 -0.946 0.002) 1.568 3.974 ( 0.170 0.348 1.291) 1.348 3.988 ( -1.765 0.386 0.121) 1.810 4.009 ( -0.397 -0.656 1.333) 1.538 4.041 ( -0.149 -1.849 -0.013) 1.855 4.056 ( 0.617 -1.212 -1.526) 2.044 4.071 ( 1.877 -2.174 -1.642) 3.308 4.165 ( -0.089 1.585 0.184) 1.598 4.169 ( 0.153 1.925 -0.119) 1.935 4.238 ( -0.032 0.229 1.007) 1.034 4.260 ( 0.117 -0.628 -1.047) 1.227 4.272 ( 0.126 -1.344 0.858) 1.600 4.288 ( -0.034 -0.885 -0.363) 0.957 4.313 ( 0.105 -0.462 0.409) 0.625 4.325 ( -0.403 -0.127 -0.501) 0.656 4.329 ( 0.141 0.808 0.258) 0.860 4.340 ( -0.107 1.037 -0.681) 1.245 4.372 ( 0.356 1.278 0.212) 1.344 4.383 ( -0.529 1.319 -0.692) 1.580 4.422 ( 0.348 0.878 0.966) 1.351 4.432 ( 0.073 0.817 0.108) 0.827 4.462 ( 0.407 0.739 0.330) 0.906 4.479 ( -0.395 0.424 -1.213) 1.344 4.555 ( 0.611 0.634 0.833) 1.212 4.569 ( -0.944 0.780 -0.438) 1.300 4.580 ( 0.201 1.425 0.790) 1.641 4.607 ( 0.041 1.198 -1.547) 1.957 4.618 ( 0.077 -0.835 0.108) 0.845 4.629 ( -0.001 -1.351 -0.632) 1.491 4.649 ( 0.699 -0.487 0.301) 0.903 4.656 ( -0.789 -0.537 -0.261) 0.990 4.697 ( -0.485 0.227 0.158) 0.558 4.701 ( 0.329 0.356 -0.243) 0.542 4.761 ( -0.587 0.303 0.329) 0.738 4.763 ( 0.669 0.772 0.290) 1.062 4.773 ( 0.045 0.928 0.394) 1.010 4.785 ( -0.051 1.609 -0.416) 1.663 4.832 ( -0.580 -0.117 0.417) 0.724 4.842 ( 0.696 0.482 -0.404) 0.938 4.849 ( 0.040 0.980 0.247) 1.012 4.855 ( -0.455 0.632 -0.087) 0.784 4.871 ( 0.319 0.462 0.086) 0.568 4.876 ( -0.095 -0.020 -0.055) 0.112 4.883 ( 0.087 0.432 0.218) 0.492 4.898 ( -0.286 -1.393 -0.659) 1.568 4.933 ( -0.186 0.524 0.460) 0.722 4.953 ( 0.512 0.807 -1.628) 1.888 5.003 ( -0.115 0.088 0.449) 0.472 5.014 ( 0.220 0.332 -0.580) 0.704 5.092 ( 0.205 -2.281 1.350) 2.659 5.096 ( -0.399 -0.063 0.813) 0.908 5.131 ( -0.039 -2.020 -0.751) 2.156 5.135 ( 0.028 -0.425 -0.994) 1.081 5.166 ( 0.319 -0.744 0.907) 1.216 5.187 ( -0.652 -0.703 -1.138) 1.488 ======================= Grid point 25 (13/20) ======================= q-point: ( 0.33 0.14 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 9.898 5.677 4.524) 12.274 0.536 ( 6.986 7.980 4.970) 11.713 0.627 ( 4.445 3.040 -3.929) 6.666 0.679 ( 1.127 6.944 -3.151) 7.709 0.709 ( -3.726 4.129 -0.020) 5.561 0.772 ( -11.608 -0.615 -2.989) 12.002 0.796 ( -7.960 3.967 -1.762) 9.067 0.826 ( 3.776 3.585 2.649) 5.842 0.867 ( 1.622 3.611 -0.395) 3.978 0.926 ( 3.157 -1.642 1.449) 3.842 1.033 ( 0.598 0.324 0.211) 0.712 1.060 ( -4.242 -0.760 -1.298) 4.501 1.089 ( -4.727 -1.272 3.916) 6.268 1.124 ( 0.230 0.843 -0.310) 0.927 1.137 ( 5.423 0.289 0.615) 5.465 1.195 ( 3.409 -2.395 -0.182) 4.170 1.229 ( -0.898 -0.336 0.556) 1.108 1.248 ( 2.707 -1.923 -0.866) 3.432 1.265 ( 2.324 -2.212 -1.028) 3.370 1.284 ( 4.088 -1.115 -0.305) 4.248 1.307 ( 0.811 -0.426 0.596) 1.092 1.352 ( 3.766 0.696 0.433) 3.855 1.392 ( 2.094 0.449 1.660) 2.709 1.423 ( 2.289 -0.275 0.722) 2.416 1.433 ( 3.567 -1.688 -0.427) 3.969 1.454 ( 1.028 0.627 -1.610) 2.010 1.515 ( -4.337 0.692 0.478) 4.418 1.540 ( -2.249 0.242 -0.647) 2.352 1.546 ( -1.335 0.429 0.633) 1.539 1.571 ( -3.004 -0.189 -0.912) 3.145 1.590 ( -2.317 0.116 0.103) 2.323 1.619 ( -1.782 0.229 -1.889) 2.607 1.651 ( 0.731 0.751 0.177) 1.063 1.691 ( 0.700 -0.248 -1.238) 1.443 1.718 ( 1.670 -2.042 1.842) 3.217 1.744 ( 0.357 -1.731 1.528) 2.336 1.750 ( -0.382 2.511 -0.040) 2.540 1.796 ( 0.643 -0.303 -0.442) 0.837 1.820 ( 0.825 -2.551 0.527) 2.732 1.831 ( 0.267 -0.072 0.110) 0.298 1.858 ( -0.451 -2.107 -0.397) 2.191 1.880 ( -4.062 -1.490 -0.482) 4.353 1.897 ( 0.029 -1.778 -1.085) 2.083 1.919 ( -2.436 -1.553 -0.319) 2.907 1.943 ( -0.909 -1.234 1.213) 1.955 1.959 ( -3.828 0.774 0.150) 3.909 1.999 ( 0.982 1.413 -0.598) 1.822 2.013 ( -1.113 -0.503 0.892) 1.512 2.045 ( 0.231 0.848 -1.466) 1.709 2.073 ( -2.103 1.760 0.281) 2.757 2.084 ( 2.152 -0.637 -2.685) 3.499 2.117 ( -1.853 0.196 0.030) 1.864 2.123 ( 0.149 -0.811 2.789) 2.908 2.162 ( -0.305 0.530 1.996) 2.088 2.188 ( 0.099 2.012 0.238) 2.029 2.192 ( -1.745 2.036 -0.869) 2.819 2.223 ( -0.012 -1.866 0.505) 1.933 2.229 ( 0.124 -0.747 -1.068) 1.309 2.246 ( -1.695 -0.239 0.144) 1.718 2.259 ( -0.305 -0.084 -0.656) 0.728 2.306 ( 0.907 1.513 0.886) 1.975 2.405 ( 0.022 -1.337 -0.127) 1.343 2.426 ( -2.134 0.365 -3.221) 3.881 2.456 ( 1.508 -0.372 0.416) 1.608 2.478 ( -0.686 -0.578 -0.021) 0.897 2.509 ( -2.413 0.187 2.818) 3.715 2.533 ( -2.257 0.667 0.056) 2.354 2.549 ( -1.139 0.268 -4.271) 4.428 2.577 ( 0.410 -0.160 1.760) 1.815 2.605 ( 1.171 -1.715 -0.942) 2.280 2.627 ( -0.131 0.177 -0.100) 0.242 2.672 ( -0.246 0.201 -1.019) 1.068 2.680 ( -1.627 -2.047 -0.419) 2.648 2.689 ( 0.187 -1.677 -0.278) 1.710 2.716 ( 0.112 -0.931 2.184) 2.377 2.731 ( 2.015 -0.466 -0.585) 2.149 2.774 ( -0.066 -1.584 0.693) 1.730 2.788 ( 0.205 -1.947 0.205) 1.968 2.846 ( 0.455 0.278 1.490) 1.582 2.850 ( 0.780 0.073 -2.543) 2.661 2.872 ( -0.205 1.793 0.053) 1.806 2.909 ( -2.371 0.851 1.895) 3.152 2.933 ( -0.642 0.765 -0.250) 1.030 2.941 ( -1.035 -1.076 0.360) 1.536 2.993 ( 1.507 -0.281 -1.783) 2.351 2.999 ( -0.724 -1.124 -0.943) 1.636 3.019 ( 2.615 -1.287 1.463) 3.261 3.054 ( 0.724 0.269 -1.464) 1.655 3.127 ( 2.241 -0.492 -1.416) 2.696 3.161 ( -1.183 -1.411 1.729) 2.526 3.175 ( 1.938 -0.840 3.021) 3.686 3.227 ( 1.804 -1.185 1.287) 2.513 3.260 ( 1.965 -1.630 -1.082) 2.773 3.306 ( 1.066 -1.374 0.131) 1.744 3.321 ( -2.152 -0.480 -0.346) 2.232 3.349 ( 0.241 -0.427 0.456) 0.670 3.361 ( 1.420 0.048 0.660) 1.567 3.407 ( -1.350 0.320 2.228) 2.625 3.412 ( 0.134 -0.084 -0.345) 0.380 3.430 ( 1.778 -0.286 -2.206) 2.848 3.465 ( -0.569 0.213 -0.016) 0.607 3.506 ( -3.790 -1.820 2.032) 4.670 3.537 ( 3.724 0.739 -0.951) 3.914 3.565 ( 0.913 -0.351 0.041) 0.979 3.595 ( -2.436 -0.770 1.636) 3.033 3.635 ( 0.063 -0.908 -1.266) 1.559 3.654 ( 0.481 1.287 -0.759) 1.570 3.706 ( -1.699 0.002 3.459) 3.854 3.711 ( -1.575 -1.047 -0.475) 1.950 3.718 ( -0.223 -0.619 -2.134) 2.233 3.789 ( 3.405 0.340 -4.298) 5.494 3.809 ( -1.945 0.148 2.324) 3.034 3.863 ( 1.080 -0.689 0.809) 1.515 3.900 ( 2.626 -1.327 1.679) 3.388 3.953 ( -0.022 0.348 0.667) 0.753 3.990 ( 1.702 -1.109 -0.960) 2.247 4.007 ( -0.373 -2.747 0.448) 2.808 4.051 ( -0.393 -2.638 -0.392) 2.696 4.059 ( 0.627 0.188 0.316) 0.727 4.078 ( -0.653 0.180 -1.349) 1.510 4.141 ( -1.899 1.521 0.260) 2.447 4.165 ( -1.515 1.568 -0.314) 2.203 4.229 ( 0.700 0.832 0.319) 1.133 4.259 ( 0.159 0.281 -0.227) 0.395 4.278 ( 0.334 -1.610 0.842) 1.847 4.289 ( -0.508 -0.187 0.197) 0.576 4.308 ( -0.137 -0.530 -0.451) 0.709 4.319 ( -0.074 0.068 -0.151) 0.181 4.331 ( -0.199 0.951 0.154) 0.983 4.342 ( -2.193 1.170 -0.290) 2.502 4.346 ( 0.179 1.116 0.263) 1.161 4.362 ( -0.870 -0.035 -0.140) 0.881 4.425 ( 0.235 0.881 0.654) 1.122 4.439 ( 0.283 0.525 -0.183) 0.624 4.469 ( 0.117 0.943 0.702) 1.182 4.480 ( 0.447 1.000 -0.797) 1.355 4.568 ( 0.472 0.631 0.399) 0.884 4.572 ( 0.310 0.258 0.007) 0.403 4.596 ( 0.803 -0.180 0.548) 0.989 4.607 ( -0.241 -1.301 0.225) 1.342 4.619 ( 0.059 -0.756 -0.369) 0.844 4.631 ( 0.307 -1.817 -0.631) 1.948 4.655 ( -0.501 -1.067 0.991) 1.540 4.664 ( 0.977 -1.330 -1.171) 2.024 4.701 ( 0.182 0.563 -0.204) 0.626 4.707 ( 0.124 0.923 -0.390) 1.009 4.758 ( 0.365 -0.111 0.683) 0.783 4.780 ( 0.357 -0.192 -0.646) 0.763 4.797 ( 1.458 1.091 0.668) 1.939 4.811 ( 1.616 1.587 -0.129) 2.268 4.824 ( 0.189 0.141 -0.183) 0.299 4.834 ( -0.632 0.577 0.414) 0.950 4.845 ( -0.199 -0.102 -0.284) 0.361 4.858 ( -0.523 0.295 0.208) 0.635 4.868 ( -0.586 0.230 0.198) 0.660 4.876 ( 0.072 0.426 -0.893) 0.992 4.902 ( 1.483 -0.876 -0.293) 1.747 4.922 ( 1.774 0.780 -0.094) 1.940 4.925 ( -0.191 -0.086 -0.094) 0.229 4.957 ( -0.471 0.916 -0.686) 1.238 5.004 ( 0.391 -0.503 0.122) 0.649 5.017 ( 0.006 -0.170 -0.215) 0.274 5.062 ( -1.674 -1.263 1.115) 2.375 5.078 ( -1.241 -0.219 -0.038) 1.261 5.120 ( -0.784 -1.372 0.605) 1.692 5.137 ( 0.133 -0.376 -1.286) 1.346 5.161 ( 0.267 -0.134 0.282) 0.411 5.178 ( -0.400 -0.394 -0.278) 0.626 ======================= Grid point 26 (14/20) ======================= q-point: (-0.33 0.14 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -10.743 4.500 3.835) 12.262 0.525 ( -7.933 7.691 4.583) 11.962 0.610 ( -5.238 4.494 -4.650) 8.322 0.702 ( 4.638 5.252 0.200) 7.010 0.734 ( 0.355 3.817 -4.863) 6.192 0.750 ( 10.790 3.084 0.762) 11.248 0.783 ( 6.518 1.107 -2.034) 6.917 0.811 ( 4.382 4.114 -0.407) 6.024 0.866 ( -7.168 3.443 4.107) 8.950 0.952 ( -4.224 -1.594 -1.493) 4.755 1.029 ( 5.039 -0.176 1.393) 5.231 1.062 ( -1.028 -0.539 -1.240) 1.699 1.102 ( 1.217 0.725 0.872) 1.664 1.131 ( 0.133 -0.483 0.037) 0.502 1.137 ( 1.311 1.042 0.703) 1.817 1.181 ( -2.389 -2.082 0.600) 3.225 1.217 ( -2.307 -2.009 1.009) 3.221 1.224 ( -5.364 -0.937 0.660) 5.485 1.261 ( 1.728 -1.871 -0.398) 2.577 1.294 ( -2.595 -2.073 -0.495) 3.358 1.347 ( -4.082 1.143 -2.923) 5.149 1.358 ( -2.519 1.059 0.871) 2.868 1.375 ( -5.926 -2.662 2.023) 6.804 1.416 ( -0.533 1.144 0.966) 1.589 1.432 ( -3.166 -0.192 1.428) 3.479 1.446 ( -0.296 0.315 -1.700) 1.755 1.518 ( 2.377 -0.424 0.316) 2.435 1.527 ( 1.698 2.001 -0.769) 2.735 1.557 ( 2.955 -1.998 0.062) 3.568 1.569 ( 3.864 0.499 -0.574) 3.938 1.595 ( 2.681 -0.363 -0.236) 2.716 1.616 ( 1.648 0.070 -0.947) 1.902 1.659 ( -1.631 -1.845 -0.471) 2.507 1.675 ( -0.945 -0.158 0.125) 0.967 1.722 ( 0.998 1.242 0.473) 1.662 1.755 ( -1.337 -0.017 -0.783) 1.550 1.776 ( -2.808 0.905 -0.684) 3.029 1.786 ( -0.468 -3.300 1.665) 3.726 1.803 ( 1.028 -1.394 0.879) 1.942 1.842 ( 0.412 -0.670 0.665) 1.030 1.866 ( 1.209 -2.105 -1.605) 2.910 1.877 ( 0.382 0.267 0.216) 0.514 1.886 ( 1.004 -0.429 -0.263) 1.123 1.899 ( 1.490 0.042 -0.411) 1.546 1.924 ( 3.305 -0.846 2.178) 4.047 1.977 ( 3.100 0.566 -0.524) 3.194 2.004 ( -2.674 1.128 0.515) 2.947 2.016 ( 1.304 -1.421 0.030) 1.929 2.028 ( 1.036 -0.029 -0.226) 1.060 2.054 ( -0.515 -0.840 -0.820) 1.282 2.089 ( 2.120 1.149 -0.373) 2.441 2.115 ( -0.354 -1.697 -0.603) 1.836 2.153 ( 1.424 -0.712 2.459) 2.929 2.172 ( 1.145 0.690 1.076) 1.716 2.179 ( 0.275 2.145 -1.688) 2.743 2.187 ( -1.176 -0.682 1.395) 1.948 2.224 ( 2.208 0.376 -1.006) 2.455 2.239 ( 0.036 -0.671 -0.998) 1.203 2.243 ( -0.539 -0.700 0.449) 0.991 2.249 ( 0.420 1.665 -0.389) 1.761 2.343 ( 2.498 1.075 1.649) 3.181 2.369 ( -2.492 0.449 -4.402) 5.079 2.428 ( 2.224 -0.963 3.390) 4.168 2.444 ( -1.573 -0.159 -1.438) 2.137 2.458 ( -0.219 2.086 2.723) 3.437 2.479 ( 0.684 -0.424 -0.798) 1.134 2.551 ( 2.654 -0.028 -1.890) 3.258 2.578 ( 1.262 -0.549 -1.349) 1.927 2.616 ( 1.782 -1.041 0.450) 2.113 2.619 ( 0.224 -0.083 -0.365) 0.436 2.639 ( -0.178 -0.241 -2.973) 2.988 2.653 ( 0.174 -0.815 0.327) 0.896 2.675 ( 0.729 -1.978 -1.243) 2.448 2.697 ( 0.334 -0.740 -0.291) 0.862 2.716 ( 0.089 -2.193 0.702) 2.305 2.751 ( -0.289 -0.567 -1.029) 1.210 2.780 ( 0.659 -0.948 0.115) 1.160 2.795 ( -0.877 -1.609 0.361) 1.867 2.817 ( -1.051 -1.215 0.224) 1.622 2.851 ( -0.644 0.700 0.409) 1.035 2.871 ( -0.084 1.313 0.626) 1.457 2.894 ( 1.856 1.187 1.242) 2.530 2.932 ( 2.468 -0.764 -0.795) 2.704 2.973 ( -0.015 -0.104 -0.376) 0.390 2.994 ( 0.095 -1.534 -0.644) 1.666 3.023 ( -0.043 0.298 -1.383) 1.415 3.031 ( 0.115 -0.523 -2.427) 2.485 3.054 ( 0.583 -0.430 -0.798) 1.078 3.083 ( -2.419 0.851 1.820) 3.144 3.153 ( -8.915 -1.531 3.693) 9.770 3.193 ( -4.365 -1.732 4.155) 6.270 3.209 ( 2.516 0.782 -1.699) 3.135 3.233 ( -0.990 -0.332 2.038) 2.290 3.261 ( 0.598 -2.355 -0.242) 2.442 3.319 ( -1.388 -2.022 -0.567) 2.517 3.362 ( 2.704 0.185 1.934) 3.330 3.373 ( -0.964 0.111 1.210) 1.551 3.401 ( 1.865 -0.634 0.714) 2.095 3.428 ( 0.250 -0.711 -1.339) 1.537 3.453 ( 1.962 -0.664 -0.978) 2.291 3.463 ( -0.440 -0.052 1.761) 1.816 3.484 ( -3.606 -0.251 0.443) 3.642 3.504 ( -4.295 0.140 1.264) 4.479 3.563 ( 1.858 -0.358 -2.217) 2.915 3.612 ( -2.795 0.700 2.147) 3.594 3.621 ( 2.780 1.199 -0.296) 3.042 3.671 ( 1.185 -0.715 -0.507) 1.474 3.692 ( -0.198 -0.965 1.590) 1.870 3.713 ( 0.997 -0.023 -1.812) 2.068 3.727 ( 0.274 0.512 -0.655) 0.875 3.782 ( 1.099 -0.145 -2.930) 3.133 3.840 ( 0.862 -1.158 0.973) 1.741 3.856 ( -3.419 -1.274 1.615) 3.990 3.926 ( 1.144 -0.816 -1.719) 2.220 3.971 ( -0.163 -0.747 -0.116) 0.774 3.988 ( -1.072 -1.817 2.774) 3.485 4.000 ( 1.836 -0.490 -2.659) 3.268 4.050 ( -0.845 -0.785 0.283) 1.188 4.052 ( -1.491 -0.094 0.374) 1.540 4.066 ( -0.644 -1.928 -0.595) 2.118 4.147 ( 1.561 1.604 0.004) 2.238 4.157 ( 2.020 1.592 0.077) 2.573 4.233 ( -0.973 0.542 0.115) 1.119 4.252 ( 0.063 0.916 0.123) 0.926 4.281 ( -0.417 -1.691 0.801) 1.917 4.292 ( -0.300 -0.999 -0.255) 1.074 4.304 ( 1.110 2.109 -0.240) 2.395 4.314 ( 0.538 -0.631 0.354) 0.901 4.329 ( 0.164 0.720 0.183) 0.761 4.339 ( 0.597 -0.273 -0.072) 0.660 4.353 ( 0.607 0.424 -0.321) 0.807 4.363 ( 1.249 1.224 -0.087) 1.751 4.425 ( -0.444 0.786 0.701) 1.143 4.438 ( -0.318 0.578 -0.062) 0.663 4.462 ( -0.595 0.584 0.541) 0.994 4.488 ( 0.047 1.247 -0.677) 1.419 4.564 ( -0.685 0.396 0.446) 0.909 4.575 ( -0.228 0.749 -0.028) 0.784 4.600 ( 0.065 -0.552 0.491) 0.742 4.613 ( -0.936 -1.151 0.243) 1.503 4.617 ( 0.225 -1.720 -0.073) 1.736 4.625 ( -0.490 -0.846 -0.950) 1.363 4.642 ( 0.031 -0.113 0.674) 0.684 4.677 ( -0.325 -2.130 -0.793) 2.296 4.700 ( -0.174 0.410 -0.142) 0.467 4.706 ( 0.087 1.065 -0.204) 1.088 4.763 ( -0.250 -0.272 0.564) 0.675 4.776 ( -0.432 -0.121 -0.557) 0.715 4.803 ( -1.822 0.895 0.584) 2.113 4.809 ( -1.435 1.577 -0.348) 2.161 4.822 ( 0.286 -0.036 0.169) 0.334 4.842 ( 0.989 0.841 -0.101) 1.302 4.844 ( -0.096 0.046 -0.330) 0.347 4.855 ( 0.378 0.228 0.596) 0.742 4.862 ( 0.231 -0.026 -0.155) 0.279 4.882 ( 0.144 0.730 -0.809) 1.099 4.903 ( -1.390 -0.250 -0.470) 1.488 4.919 ( -1.354 -0.673 0.208) 1.526 4.934 ( 0.313 0.436 -0.917) 1.062 4.945 ( -0.305 1.246 0.387) 1.340 5.007 ( -0.327 -0.025 0.108) 0.345 5.012 ( -0.135 -0.637 -0.089) 0.658 5.060 ( 1.543 -1.423 0.880) 2.276 5.086 ( 1.752 -0.483 -0.194) 1.827 5.116 ( 0.293 -0.273 0.473) 0.619 5.141 ( 0.183 -1.306 -1.115) 1.727 5.160 ( -0.403 -0.426 0.271) 0.646 5.182 ( 0.833 -0.368 -0.549) 1.063 ======================= Grid point 27 (15/20) ======================= q-point: ( 0.00 0.29 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 0.233 10.105 5.933) 11.720 0.606 ( 0.646 8.920 7.037) 11.380 0.667 ( -0.398 8.445 -5.786) 10.245 0.741 ( -0.542 3.682 -4.268) 5.663 0.802 ( -1.595 0.318 2.600) 3.067 0.883 ( 0.208 2.402 -1.275) 2.727 0.901 ( -0.022 7.227 2.085) 7.522 0.962 ( 1.544 0.674 0.932) 1.925 0.975 ( -0.311 0.526 -1.055) 1.219 1.004 ( 0.300 1.187 -0.850) 1.491 1.050 ( -4.848 0.600 1.084) 5.004 1.072 ( 3.611 -1.042 -0.090) 3.760 1.078 ( 0.467 -1.058 0.864) 1.443 1.111 ( 1.423 0.157 -1.694) 2.218 1.118 ( 1.656 0.218 2.316) 2.856 1.137 ( 0.081 2.437 0.223) 2.449 1.146 ( -2.473 2.601 -1.219) 3.790 1.169 ( -0.266 0.770 -1.482) 1.691 1.209 ( -0.079 -2.457 1.075) 2.683 1.246 ( -2.244 -1.576 -2.185) 3.507 1.297 ( 3.041 -0.999 -0.253) 3.211 1.311 ( 1.469 -0.031 0.775) 1.662 1.331 ( -2.723 -0.174 -2.056) 3.416 1.353 ( 0.577 0.660 -1.317) 1.582 1.388 ( 0.071 -0.141 1.104) 1.115 1.414 ( -0.315 2.016 -1.065) 2.302 1.529 ( -0.784 -1.231 0.654) 1.600 1.557 ( 0.768 0.074 -1.667) 1.837 1.584 ( -0.204 -2.771 1.602) 3.207 1.598 ( 0.850 -0.576 0.823) 1.316 1.608 ( 0.053 -1.468 0.366) 1.514 1.630 ( -0.804 -0.306 -0.584) 1.039 1.656 ( 0.463 -1.512 0.705) 1.731 1.665 ( -0.280 -1.245 -0.385) 1.333 1.718 ( -0.479 0.504 1.259) 1.438 1.731 ( -0.457 -0.759 -0.182) 0.904 1.758 ( 3.073 -0.713 1.573) 3.525 1.777 ( -1.721 -0.394 -0.785) 1.932 1.800 ( 0.524 0.106 -0.382) 0.657 1.806 ( 0.620 -0.260 -1.226) 1.398 1.863 ( -0.414 1.873 0.356) 1.951 1.896 ( 0.355 0.928 0.610) 1.166 1.903 ( -1.036 -1.372 -1.588) 2.341 1.937 ( -1.348 1.330 0.653) 2.003 1.951 ( -0.449 -5.353 -1.028) 5.469 1.960 ( 1.108 -0.400 0.837) 1.445 1.968 ( 0.448 -4.007 0.489) 4.061 1.994 ( 1.095 -0.990 -1.085) 1.832 2.035 ( -0.664 -0.307 -0.199) 0.758 2.065 ( 0.483 0.011 -2.329) 2.379 2.085 ( 0.265 -0.424 1.619) 1.694 2.111 ( 0.662 -0.647 0.009) 0.926 2.144 ( -1.253 0.389 0.655) 1.467 2.172 ( -0.667 -0.861 -1.295) 1.692 2.191 ( 0.753 0.249 3.179) 3.277 2.219 ( 1.672 -1.566 1.021) 2.508 2.222 ( -0.795 0.070 0.949) 1.239 2.251 ( -1.172 1.245 -1.662) 2.384 2.274 ( -0.856 0.416 0.421) 1.041 2.291 ( 1.664 1.042 -0.820) 2.128 2.339 ( -0.706 -0.880 -1.414) 1.809 2.367 ( -1.463 -1.441 -3.935) 4.439 2.413 ( 2.318 0.141 0.975) 2.518 2.447 ( -1.012 -1.396 -2.034) 2.667 2.494 ( 1.480 -0.737 0.976) 1.920 2.497 ( 1.440 -0.924 0.171) 1.719 2.569 ( -1.116 -0.384 1.859) 2.202 2.574 ( -1.386 -1.875 0.352) 2.358 2.612 ( -1.076 0.859 0.999) 1.701 2.621 ( 0.889 -0.293 0.563) 1.093 2.628 ( -2.341 -0.853 0.840) 2.629 2.633 ( 1.729 0.067 0.063) 1.731 2.663 ( 1.510 0.965 0.371) 1.830 2.674 ( -1.453 0.315 0.442) 1.551 2.707 ( -0.005 2.066 0.040) 2.066 2.739 ( -0.066 0.518 -2.292) 2.351 2.774 ( -2.601 0.227 2.542) 3.644 2.791 ( 0.795 -1.629 1.137) 2.140 2.826 ( -0.628 0.544 0.436) 0.938 2.869 ( -1.999 -0.942 -1.408) 2.620 2.888 ( 1.376 1.996 0.172) 2.430 2.915 ( 2.594 0.162 0.382) 2.627 2.925 ( -1.775 -0.197 0.128) 1.790 2.950 ( -0.809 -0.837 1.157) 1.641 2.960 ( 0.518 -2.012 -0.276) 2.096 2.977 ( 1.932 -1.411 1.003) 2.594 3.010 ( -2.394 0.600 0.803) 2.596 3.039 ( -1.251 -0.244 0.760) 1.484 3.082 ( 1.864 -0.122 -5.247) 5.569 3.091 ( 1.038 -1.222 -0.736) 1.764 3.107 ( 1.205 0.149 -1.042) 1.600 3.168 ( 0.487 -3.025 -3.848) 4.919 3.238 ( 0.582 -2.162 2.096) 3.067 3.265 ( 0.899 -1.538 0.901) 1.996 3.281 ( -2.667 -0.989 0.850) 2.969 3.324 ( 1.757 -0.438 -3.619) 4.047 3.343 ( -0.890 -2.210 1.254) 2.692 3.373 ( -0.553 -0.589 -1.236) 1.477 3.391 ( -0.007 -0.360 1.181) 1.234 3.430 ( 1.048 -1.619 -0.852) 2.108 3.477 ( -1.352 0.827 2.253) 2.755 3.499 ( 2.523 -0.057 0.198) 2.532 3.525 ( 1.660 -0.136 0.428) 1.719 3.560 ( -1.549 0.015 -1.196) 1.957 3.605 ( 0.506 -0.680 2.283) 2.435 3.624 ( 1.368 0.012 2.350) 2.719 3.649 ( -0.886 -1.529 -0.587) 1.862 3.677 ( -1.770 -0.518 -0.219) 1.857 3.745 ( -1.028 0.682 0.675) 1.406 3.760 ( 1.440 -0.147 2.022) 2.487 3.778 ( 1.619 1.153 -1.311) 2.381 3.796 ( -1.878 1.189 -1.658) 2.773 3.844 ( -0.969 0.510 1.039) 1.509 3.851 ( -0.360 -0.574 0.833) 1.074 3.974 ( -0.333 -1.391 -0.048) 1.431 3.975 ( -0.077 -2.597 0.379) 2.625 4.001 ( -2.348 0.023 1.196) 2.636 4.006 ( -1.009 -1.115 0.506) 1.587 4.033 ( 2.183 -0.935 -1.686) 2.913 4.042 ( 1.760 -0.564 -1.998) 2.721 4.193 ( -0.096 1.535 0.458) 1.605 4.201 ( 0.079 1.218 -0.203) 1.238 4.231 ( -0.191 -1.086 0.405) 1.174 4.235 ( 0.056 -1.866 0.551) 1.947 4.248 ( -0.248 -0.827 -0.699) 1.111 4.256 ( 0.355 -1.976 -0.746) 2.142 4.303 ( -0.157 -0.624 1.030) 1.214 4.322 ( 0.191 -0.408 -0.703) 0.835 4.354 ( -0.026 2.152 1.027) 2.384 4.378 ( 0.298 2.246 -1.157) 2.544 4.402 ( 0.767 1.391 -0.062) 1.590 4.407 ( -1.223 1.135 -0.368) 1.708 4.440 ( 0.277 0.855 0.626) 1.095 4.444 ( 0.230 0.388 0.377) 0.588 4.467 ( 0.299 -0.316 0.129) 0.454 4.478 ( -0.443 -0.439 -0.778) 0.997 4.572 ( -0.075 0.894 0.640) 1.102 4.583 ( -0.356 0.084 0.886) 0.958 4.584 ( 0.455 0.644 -0.242) 0.824 4.605 ( -0.075 -0.239 -0.840) 0.877 4.628 ( 0.385 1.337 0.274) 1.418 4.637 ( -1.213 0.906 -0.546) 1.609 4.646 ( 0.959 0.198 0.113) 0.986 4.651 ( -0.040 0.343 -0.327) 0.475 4.703 ( -0.460 0.569 0.213) 0.762 4.707 ( 0.410 0.427 -0.160) 0.613 4.770 ( -0.086 0.761 0.269) 0.812 4.776 ( 0.109 0.605 -0.233) 0.657 4.784 ( 0.105 -0.598 0.275) 0.666 4.789 ( -0.017 -1.370 -0.202) 1.385 4.835 ( -0.330 0.711 0.746) 1.082 4.850 ( -0.410 0.607 -0.453) 0.861 4.859 ( 1.107 -0.964 0.188) 1.480 4.862 ( 0.196 -1.116 -0.177) 1.146 4.871 ( -0.546 0.657 0.076) 0.858 4.877 ( -0.385 0.877 -0.435) 1.052 4.896 ( -0.050 1.253 0.348) 1.301 4.904 ( 0.218 1.376 -0.399) 1.449 4.934 ( -0.252 -0.283 0.773) 0.861 4.952 ( 0.229 -0.585 -0.914) 1.109 5.007 ( 0.070 0.173 0.428) 0.467 5.019 ( 0.182 0.133 -0.695) 0.730 5.043 ( 0.145 -2.355 1.151) 2.625 5.065 ( -0.319 -2.633 -0.842) 2.782 5.120 ( -0.197 0.695 0.621) 0.953 5.137 ( 0.198 0.451 -0.930) 1.053 5.154 ( 0.194 -0.420 0.775) 0.902 5.170 ( -0.238 -0.853 -0.651) 1.099 ======================= Grid point 28 (16/20) ======================= q-point: ( 0.33 0.29 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 6.899 8.421 2.739) 11.226 0.666 ( 3.105 6.632 -3.101) 7.952 0.732 ( 2.942 6.561 1.241) 7.297 0.768 ( -5.218 1.040 0.266) 5.327 0.819 ( 6.528 3.675 -3.046) 8.087 0.825 ( -0.749 7.174 1.536) 7.375 0.876 ( -3.474 4.695 1.777) 6.105 0.913 ( -3.644 6.766 0.198) 7.687 0.951 ( -1.517 5.405 -1.170) 5.735 0.968 ( 0.989 3.565 -0.307) 3.712 1.009 ( 1.177 -1.760 0.512) 2.178 1.032 ( -4.105 -2.154 -0.595) 4.674 1.064 ( -3.423 -0.290 -0.372) 3.455 1.102 ( -0.177 -1.507 0.389) 1.566 1.139 ( 1.482 -2.505 -0.888) 3.043 1.157 ( -1.280 -1.855 -0.050) 2.254 1.202 ( 0.383 -1.581 0.961) 1.889 1.207 ( -0.050 -2.706 -0.034) 2.707 1.217 ( 2.505 -2.349 -0.565) 3.480 1.228 ( 0.208 -2.191 0.272) 2.217 1.320 ( 4.910 1.584 0.215) 5.164 1.386 ( 5.310 1.608 0.665) 5.587 1.397 ( 3.159 0.078 -0.149) 3.163 1.422 ( 2.998 0.342 0.528) 3.063 1.442 ( 4.650 -0.876 -1.130) 4.864 1.452 ( 2.743 3.466 -0.278) 4.429 1.507 ( 0.901 -0.729 0.640) 1.324 1.537 ( -4.033 -1.500 0.496) 4.332 1.548 ( -3.539 -0.662 1.287) 3.824 1.571 ( -1.335 -1.572 -0.717) 2.183 1.595 ( -2.103 -1.151 0.391) 2.429 1.613 ( -1.281 2.807 -0.506) 3.127 1.668 ( -0.029 -0.884 -0.736) 1.150 1.671 ( 0.993 0.443 0.690) 1.288 1.709 ( -0.569 0.669 -0.125) 0.887 1.730 ( 0.869 -1.666 0.854) 2.064 1.744 ( -1.409 -2.612 0.422) 2.998 1.782 ( 0.542 -0.998 0.652) 1.309 1.810 ( 0.508 0.867 0.068) 1.007 1.818 ( -0.021 0.458 -0.213) 0.505 1.841 ( -0.803 -1.931 -0.715) 2.210 1.864 ( -1.066 -1.271 -1.002) 1.938 1.886 ( -3.503 1.315 1.142) 3.912 1.900 ( -1.176 1.745 0.208) 2.114 1.939 ( 0.846 -0.510 0.990) 1.398 1.960 ( -1.905 -2.409 0.253) 3.082 1.981 ( -1.098 0.353 0.296) 1.190 1.984 ( -0.160 -4.632 -0.812) 4.705 2.023 ( -0.157 -1.025 -0.884) 1.363 2.060 ( 0.120 -1.290 -2.069) 2.441 2.088 ( -3.740 -0.312 -1.493) 4.039 2.100 ( 0.776 0.267 -0.620) 1.029 2.131 ( 2.007 -2.239 0.069) 3.008 2.162 ( 0.547 0.063 1.245) 1.362 2.169 ( -1.480 -0.529 1.562) 2.215 2.193 ( -0.872 -0.997 0.935) 1.621 2.235 ( -0.099 1.433 1.463) 2.050 2.243 ( -1.252 0.216 -0.771) 1.486 2.262 ( 0.870 1.710 0.314) 1.944 2.274 ( -2.000 0.796 -0.765) 2.284 2.329 ( 0.487 0.733 0.393) 0.963 2.386 ( 0.576 -0.570 -1.538) 1.739 2.415 ( -2.122 -1.616 -1.679) 3.152 2.452 ( 1.346 -0.731 -1.075) 1.871 2.465 ( -1.235 0.159 -1.391) 1.867 2.516 ( -1.430 0.706 0.101) 1.598 2.540 ( 0.277 -0.233 -0.904) 0.974 2.564 ( -0.383 0.497 0.990) 1.172 2.572 ( -0.837 2.448 0.327) 2.608 2.603 ( -0.076 -0.561 1.390) 1.501 2.620 ( 0.836 -1.088 0.278) 1.400 2.645 ( -0.553 -2.405 0.806) 2.596 2.654 ( -0.979 0.409 1.315) 1.689 2.677 ( -1.896 1.142 -2.159) 3.092 2.716 ( 1.827 0.200 0.075) 1.839 2.732 ( 0.639 0.825 -1.095) 1.513 2.743 ( -0.948 -2.054 -0.164) 2.268 2.756 ( -0.657 -0.365 0.124) 0.762 2.833 ( 0.262 -1.415 -2.051) 2.505 2.860 ( 1.183 -0.162 0.467) 1.282 2.869 ( -1.835 -1.743 0.705) 2.627 2.904 ( -0.732 -0.796 2.273) 2.517 2.927 ( 0.899 -1.624 -0.233) 1.871 2.939 ( -1.746 0.189 -0.742) 1.907 2.968 ( -1.381 -0.978 1.415) 2.206 2.985 ( 0.880 -0.848 -2.019) 2.360 3.020 ( 0.229 0.623 1.956) 2.066 3.053 ( 1.461 -0.799 -1.492) 2.235 3.100 ( 3.219 -1.469 -1.052) 3.692 3.141 ( 4.037 0.068 1.788) 4.416 3.177 ( -0.274 0.567 2.445) 2.525 3.207 ( 0.675 -1.354 0.304) 1.543 3.232 ( 0.738 -0.944 -2.630) 2.890 3.272 ( 2.081 -1.377 0.429) 2.532 3.302 ( -2.811 -0.938 -1.888) 3.513 3.343 ( 3.107 -0.595 0.466) 3.198 3.364 ( -0.554 0.197 2.140) 2.219 3.393 ( 0.328 -1.943 0.691) 2.088 3.411 ( 1.742 -1.301 -2.174) 3.074 3.412 ( -1.592 -0.334 1.024) 1.922 3.464 ( 0.180 -0.286 1.304) 1.347 3.485 ( -2.037 -0.437 -0.516) 2.146 3.544 ( 2.415 -0.661 -0.801) 2.629 3.568 ( -3.404 0.474 3.935) 5.224 3.577 ( 2.605 -0.790 0.106) 2.724 3.626 ( -1.237 0.209 -0.784) 1.479 3.669 ( 2.723 -0.322 -1.557) 3.153 3.678 ( -2.274 -0.001 2.297) 3.232 3.714 ( 2.009 0.161 -2.584) 3.276 3.732 ( -2.643 1.127 0.377) 2.898 3.796 ( 2.419 0.017 -2.727) 3.645 3.810 ( -1.344 0.376 0.262) 1.420 3.854 ( 0.756 -0.248 1.156) 1.403 3.884 ( 2.008 -0.296 1.771) 2.693 3.947 ( -0.662 -3.180 -0.222) 3.256 3.953 ( -0.495 -0.567 0.411) 0.858 3.973 ( -0.375 -1.354 -0.630) 1.539 3.995 ( -0.573 -2.310 -1.076) 2.612 4.060 ( 0.710 -0.013 0.431) 0.831 4.077 ( 0.468 -0.121 -0.435) 0.651 4.175 ( -1.330 1.760 0.444) 2.250 4.195 ( -1.448 1.317 -0.410) 1.999 4.229 ( 1.014 -0.807 0.326) 1.336 4.237 ( 0.252 -1.709 0.497) 1.798 4.247 ( 0.609 -1.308 0.010) 1.443 4.264 ( 0.182 -1.966 -0.689) 2.091 4.289 ( -0.829 -0.532 0.911) 1.342 4.316 ( -0.857 -0.899 -0.750) 1.451 4.355 ( -0.019 1.903 0.468) 1.960 4.373 ( -0.976 1.743 -0.682) 2.111 4.390 ( 0.148 2.155 0.030) 2.161 4.400 ( -0.899 2.651 0.416) 2.830 4.440 ( 0.923 0.439 -0.170) 1.036 4.451 ( -0.068 0.660 0.261) 0.713 4.479 ( 0.813 0.005 -0.112) 0.821 4.490 ( 0.372 0.085 -0.085) 0.391 4.567 ( 0.090 -0.482 0.420) 0.646 4.575 ( -0.274 -0.015 0.245) 0.368 4.586 ( -0.673 -0.798 0.014) 1.044 4.593 ( -0.742 -0.253 -0.306) 0.841 4.621 ( 0.357 1.213 -0.137) 1.272 4.627 ( 0.062 1.620 -0.051) 1.622 4.653 ( -0.052 0.626 0.217) 0.664 4.658 ( 0.050 0.473 -0.453) 0.657 4.715 ( 0.829 0.761 -0.111) 1.131 4.726 ( 0.354 0.881 -0.054) 0.951 4.752 ( -0.519 -0.278 0.366) 0.693 4.768 ( -0.477 -0.589 -0.330) 0.827 4.803 ( 1.395 -0.843 0.262) 1.651 4.812 ( 1.604 -1.303 -0.134) 2.071 4.831 ( -0.397 -0.410 0.211) 0.609 4.839 ( -0.496 0.008 0.446) 0.668 4.853 ( -0.985 -0.945 -0.019) 1.365 4.862 ( -0.260 1.197 -0.455) 1.307 4.872 ( -0.593 0.278 0.800) 1.034 4.887 ( 0.211 0.746 -1.000) 1.265 4.899 ( 1.576 0.942 -0.007) 1.836 4.919 ( 0.763 0.122 -0.090) 0.778 4.933 ( 0.622 0.319 0.130) 0.711 4.961 ( -0.337 -0.270 -0.109) 0.445 5.004 ( -0.218 0.326 0.244) 0.462 5.013 ( -0.564 -0.192 -0.401) 0.718 5.037 ( -0.252 -1.310 0.965) 1.647 5.057 ( -0.406 -1.667 -0.812) 1.898 5.115 ( -0.029 0.647 0.548) 0.848 5.135 ( -0.272 0.251 -0.841) 0.919 5.153 ( -0.127 -0.564 0.528) 0.783 5.163 ( -0.218 -0.788 -0.471) 0.943 ======================= Grid point 29 (17/20) ======================= q-point: (-0.33 0.29 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -6.409 6.953 2.196) 9.708 0.682 ( -4.234 8.142 -1.490) 9.298 0.734 ( -3.703 4.999 0.099) 6.221 0.770 ( -0.269 4.399 -0.689) 4.461 0.809 ( 8.362 4.751 -2.750) 10.003 0.857 ( 1.129 7.602 2.614) 8.118 0.878 ( -3.797 4.065 0.223) 5.567 0.918 ( 2.400 5.429 -0.180) 5.939 0.935 ( -0.076 3.790 -0.276) 3.801 0.954 ( -0.423 3.596 -0.574) 3.666 1.003 ( 5.898 -0.777 1.524) 6.141 1.053 ( -0.447 -0.253 -2.768) 2.815 1.067 ( 0.261 -3.737 0.385) 3.765 1.103 ( 2.784 -2.450 -0.831) 3.800 1.133 ( -2.213 -2.014 1.623) 3.404 1.143 ( 0.202 -3.110 -0.438) 3.147 1.185 ( -1.126 -1.690 1.565) 2.564 1.193 ( 0.543 -0.428 0.882) 1.121 1.219 ( 1.085 -2.264 -0.613) 2.584 1.255 ( -2.137 -1.848 -0.910) 2.968 1.337 ( -4.093 -0.277 -0.648) 4.153 1.372 ( -5.326 0.493 1.032) 5.447 1.401 ( -4.107 3.660 0.203) 5.505 1.413 ( -4.537 -0.165 0.676) 4.590 1.449 ( -3.478 -0.496 -1.524) 3.830 1.457 ( -2.263 2.169 -0.072) 3.135 1.518 ( 1.496 -0.143 -0.219) 1.519 1.533 ( 3.605 -1.793 0.025) 4.027 1.543 ( -0.475 -0.248 1.261) 1.370 1.579 ( 2.623 0.955 0.518) 2.840 1.590 ( 3.810 0.245 -1.250) 4.018 1.612 ( 0.700 0.277 -0.084) 0.757 1.642 ( -1.168 -0.477 1.068) 1.653 1.689 ( 1.121 0.912 -0.022) 1.445 1.716 ( 1.162 -2.680 0.370) 2.945 1.718 ( -2.068 -1.372 0.335) 2.504 1.745 ( -0.900 -1.957 0.673) 2.257 1.781 ( -1.380 -0.880 1.824) 2.450 1.796 ( 0.646 0.430 -0.193) 0.800 1.818 ( 0.444 -0.878 -0.490) 1.099 1.834 ( 1.070 -0.365 -1.018) 1.521 1.869 ( 0.865 0.278 1.120) 1.442 1.881 ( 2.953 -1.893 0.158) 3.511 1.916 ( 3.399 0.465 -0.221) 3.437 1.929 ( -0.553 0.288 0.396) 0.738 1.965 ( 0.144 0.134 0.041) 0.201 1.984 ( 1.220 -2.766 -0.421) 3.052 2.001 ( -0.901 -0.757 -1.403) 1.831 2.012 ( 1.204 -1.429 0.135) 1.873 2.051 ( -2.035 -0.631 -0.399) 2.168 2.064 ( 3.018 -1.574 -0.277) 3.415 2.090 ( 0.490 -0.190 -0.161) 0.550 2.154 ( -0.747 -2.511 -1.179) 2.873 2.162 ( -0.546 1.815 1.201) 2.244 2.171 ( 0.152 0.158 0.123) 0.252 2.214 ( 1.100 1.097 0.393) 1.603 2.222 ( 1.430 -0.530 0.720) 1.686 2.237 ( 1.242 -1.141 0.486) 1.755 2.248 ( -0.130 1.106 0.999) 1.496 2.287 ( 0.372 0.846 -1.098) 1.435 2.351 ( 0.828 -0.310 -0.434) 0.985 2.374 ( -0.136 0.405 -1.877) 1.925 2.404 ( 0.676 -0.360 1.558) 1.736 2.434 ( -0.992 -1.213 -2.092) 2.614 2.468 ( -0.270 -0.277 -0.930) 1.007 2.497 ( 0.273 0.733 0.051) 0.784 2.562 ( 0.852 -0.311 -1.211) 1.513 2.571 ( 2.193 2.002 -0.163) 2.974 2.595 ( 0.726 -0.295 1.317) 1.532 2.601 ( 0.116 -1.178 0.171) 1.196 2.622 ( -0.309 -0.923 -0.072) 0.976 2.646 ( 0.797 -1.391 0.068) 1.605 2.662 ( 0.551 0.052 0.694) 0.888 2.693 ( 1.090 2.498 -2.321) 3.580 2.716 ( -1.278 0.396 0.848) 1.584 2.738 ( -0.002 -0.606 -0.532) 0.806 2.750 ( 1.924 -1.948 -1.560) 3.151 2.757 ( 2.777 -1.127 -1.576) 3.386 2.802 ( -1.346 -0.455 0.306) 1.453 2.862 ( -1.133 -0.402 0.756) 1.420 2.884 ( 0.022 0.488 0.374) 0.615 2.905 ( 0.548 -2.001 0.015) 2.075 2.912 ( 1.905 0.586 1.032) 2.245 2.946 ( -0.953 -1.806 -0.263) 2.059 2.955 ( 1.334 -2.926 -0.388) 3.239 3.009 ( -0.275 -0.898 1.103) 1.448 3.042 ( 1.382 -0.295 -2.463) 2.840 3.064 ( 0.686 1.141 -1.601) 2.082 3.096 ( -2.274 0.635 -0.067) 2.362 3.134 ( -6.657 -0.313 3.200) 7.393 3.160 ( -5.545 -1.082 4.280) 7.088 3.199 ( -1.392 -0.990 -2.205) 2.789 3.203 ( 0.750 -1.960 -0.104) 2.102 3.260 ( 2.762 1.311 -0.079) 3.058 3.291 ( -3.444 -0.873 -0.546) 3.595 3.351 ( -1.414 -1.422 2.431) 3.151 3.369 ( 3.391 -0.987 -1.410) 3.803 3.383 ( 0.717 -0.417 1.520) 1.731 3.412 ( -0.572 -1.607 1.229) 2.103 3.435 ( 1.297 -0.969 0.611) 1.731 3.444 ( -2.290 -1.407 1.024) 2.877 3.473 ( -1.957 -0.571 -0.974) 2.260 3.521 ( 0.008 1.094 1.810) 2.115 3.557 ( -1.044 0.031 -0.644) 1.227 3.604 ( -0.796 -1.315 1.093) 1.886 3.640 ( 1.577 -0.485 1.096) 1.980 3.661 ( 1.738 0.588 -1.138) 2.159 3.681 ( -1.571 0.202 -0.720) 1.740 3.720 ( 0.784 0.669 -1.818) 2.090 3.748 ( 0.406 1.100 -0.620) 1.326 3.776 ( -0.482 0.017 -2.147) 2.201 3.828 ( 0.947 0.040 0.469) 1.058 3.843 ( -2.782 -0.472 2.439) 3.730 3.911 ( 2.067 -0.675 -2.120) 3.037 3.939 ( -1.367 -2.544 1.590) 3.297 3.961 ( 0.995 -1.019 0.052) 1.425 3.981 ( 1.699 -1.943 -1.638) 3.057 4.008 ( 1.293 -2.078 -2.267) 3.336 4.048 ( -1.764 0.036 1.291) 2.186 4.060 ( -1.996 0.271 1.043) 2.268 4.182 ( 1.376 1.806 0.628) 2.356 4.187 ( 1.411 1.210 -0.516) 1.929 4.230 ( -1.098 -0.499 0.200) 1.223 4.237 ( -0.094 -2.050 0.457) 2.103 4.249 ( -0.498 -1.123 0.100) 1.232 4.261 ( -0.299 -1.939 -0.713) 2.087 4.295 ( 0.951 -0.996 1.177) 1.811 4.310 ( 0.697 -0.693 -0.946) 1.364 4.357 ( 0.074 2.069 0.490) 2.127 4.370 ( 0.502 1.897 -0.568) 2.043 4.386 ( 0.024 2.283 0.322) 2.305 4.405 ( 1.255 2.089 0.060) 2.438 4.438 ( -0.851 0.297 0.006) 0.902 4.452 ( -0.624 1.000 0.177) 1.192 4.473 ( -0.490 0.532 0.197) 0.750 4.496 ( -0.389 -0.363 -0.386) 0.658 4.570 ( -0.143 0.034 0.532) 0.552 4.570 ( 0.241 -0.826 0.203) 0.884 4.589 ( 1.440 -0.360 -0.260) 1.507 4.595 ( 0.140 -0.649 -0.279) 0.720 4.615 ( -0.265 1.636 0.138) 1.663 4.632 ( -0.118 1.365 -0.308) 1.404 4.649 ( -0.043 0.919 0.260) 0.956 4.661 ( -0.059 0.259 -0.372) 0.457 4.713 ( -0.743 0.768 0.025) 1.069 4.727 ( -0.374 1.069 -0.155) 1.143 4.754 ( 0.396 -0.518 0.384) 0.757 4.766 ( 0.504 -0.455 -0.314) 0.749 4.803 ( -1.275 -1.183 0.228) 1.754 4.808 ( -1.541 -1.069 0.103) 1.878 4.838 ( 0.674 0.313 0.167) 0.762 4.842 ( 0.504 -0.604 -0.283) 0.836 4.850 ( 0.325 -1.079 0.513) 1.238 4.860 ( 0.046 0.997 -0.452) 1.095 4.868 ( 0.880 0.719 0.573) 1.273 4.893 ( 0.223 0.387 -0.933) 1.034 4.901 ( -1.310 0.595 -0.176) 1.450 4.915 ( -1.531 0.680 0.182) 1.685 4.938 ( -0.050 0.171 -0.254) 0.310 4.957 ( 0.083 -0.017 0.207) 0.224 5.002 ( 0.202 -0.018 0.380) 0.431 5.012 ( 0.334 0.147 -0.381) 0.527 5.031 ( 0.213 -1.423 0.906) 1.700 5.064 ( 0.646 -1.711 -0.801) 1.997 5.119 ( 0.210 0.536 0.536) 0.787 5.132 ( 0.067 0.378 -0.894) 0.973 5.149 ( 0.004 -0.578 0.519) 0.777 5.167 ( 0.404 -0.865 -0.462) 1.061 ======================= Grid point 30 (18/20) ======================= q-point: ( 0.00 0.43 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 1.871 6.490 4.766) 8.266 0.753 ( -2.094 6.653 3.491) 7.800 0.765 ( 1.191 1.282 2.648) 3.174 0.820 ( -1.378 1.989 -0.572) 2.486 0.858 ( 0.102 8.411 -5.206) 9.892 0.873 ( -1.349 -3.838 -2.090) 4.573 0.903 ( -1.525 -4.566 3.606) 6.015 0.977 ( -0.311 -3.244 -1.908) 3.776 1.004 ( 0.469 1.914 0.881) 2.159 1.018 ( -0.184 -1.002 0.194) 1.037 1.050 ( -0.733 0.968 0.534) 1.326 1.055 ( 2.102 -0.578 -0.395) 2.216 1.073 ( 1.481 2.162 -1.539) 3.039 1.095 ( 0.944 2.045 -2.480) 3.350 1.114 ( -0.003 -0.349 1.676) 1.712 1.164 ( -0.872 -1.464 -2.359) 2.911 1.184 ( 1.000 1.143 -0.396) 1.570 1.190 ( -0.055 0.851 -1.031) 1.338 1.231 ( 0.523 2.952 0.477) 3.036 1.245 ( -0.246 0.963 -0.482) 1.105 1.302 ( -0.849 0.421 0.954) 1.345 1.304 ( 2.203 0.070 0.279) 2.222 1.328 ( -3.021 -0.623 -1.202) 3.311 1.329 ( 0.363 -1.399 -0.935) 1.722 1.439 ( -0.630 2.349 1.538) 2.878 1.464 ( 0.274 1.001 -0.577) 1.187 1.498 ( 0.268 -2.489 1.139) 2.750 1.510 ( 0.330 -2.373 -0.278) 2.411 1.567 ( -1.865 0.068 1.321) 2.286 1.578 ( 0.824 -0.682 0.181) 1.085 1.603 ( 1.109 0.366 -0.006) 1.168 1.617 ( -0.177 -0.335 -1.307) 1.361 1.658 ( -0.967 1.857 0.264) 2.111 1.666 ( -0.041 1.201 -0.415) 1.271 1.701 ( 1.755 -1.655 1.487) 2.834 1.710 ( -1.188 -1.849 0.329) 2.222 1.757 ( 0.595 1.209 1.831) 2.273 1.778 ( -0.337 0.436 1.089) 1.220 1.794 ( 0.480 -0.783 -0.716) 1.165 1.813 ( 0.952 0.819 -1.696) 2.111 1.843 ( -1.945 -3.029 -0.262) 3.610 1.850 ( 1.376 -2.025 -0.602) 2.522 1.869 ( -0.982 -2.406 -0.142) 2.602 1.876 ( 0.945 -3.557 -0.790) 3.765 1.950 ( 0.521 1.392 2.304) 2.742 1.967 ( 0.519 0.944 0.244) 1.105 1.987 ( -1.522 2.545 -1.168) 3.187 2.004 ( 0.806 2.156 -0.481) 2.352 2.038 ( -0.485 0.719 -0.680) 1.103 2.055 ( -0.285 -0.663 -1.237) 1.432 2.087 ( -0.538 -0.865 1.767) 2.039 2.105 ( -0.915 -1.630 0.273) 1.889 2.124 ( 2.115 0.175 2.416) 3.216 2.169 ( 0.568 -2.858 1.135) 3.127 2.181 ( -1.421 1.788 -1.985) 3.026 2.204 ( -0.249 0.983 -0.328) 1.066 2.217 ( -1.121 -0.782 -0.925) 1.650 2.248 ( 0.884 -2.980 0.800) 3.210 2.261 ( 2.108 0.849 -2.043) 3.055 2.294 ( 1.529 -1.877 -1.772) 3.000 2.322 ( -1.243 0.864 -0.540) 1.607 2.345 ( -2.141 -1.000 -2.819) 3.678 2.407 ( 0.924 -0.187 -0.773) 1.220 2.421 ( 0.425 -1.345 -1.617) 2.146 2.492 ( 0.979 0.961 1.039) 1.721 2.505 ( -1.044 0.543 0.558) 1.302 2.557 ( -0.385 -0.125 1.942) 1.984 2.564 ( -0.569 -0.716 1.227) 1.531 2.611 ( 0.266 1.439 1.793) 2.315 2.625 ( 0.732 0.377 0.970) 1.272 2.636 ( 0.284 0.246 0.799) 0.883 2.648 ( -0.583 0.487 -0.355) 0.839 2.668 ( 0.040 -0.150 0.740) 0.756 2.677 ( -0.038 -0.162 0.374) 0.409 2.736 ( -1.489 0.552 -0.561) 1.685 2.751 ( 0.449 0.216 -0.734) 0.887 2.781 ( 0.031 1.964 0.463) 2.018 2.788 ( 0.713 1.541 1.371) 2.182 2.826 ( -0.784 -3.272 0.754) 3.449 2.845 ( -0.379 -1.223 -0.994) 1.621 2.887 ( -1.774 -1.017 2.347) 3.113 2.902 ( 0.329 -1.367 2.442) 2.818 2.936 ( -1.341 0.129 0.771) 1.552 2.939 ( -1.251 1.484 -1.070) 2.216 2.952 ( 1.703 0.175 1.102) 2.036 2.959 ( 0.796 0.424 -0.448) 1.007 3.019 ( -2.015 0.964 2.184) 3.124 3.046 ( 0.634 -0.637 0.311) 0.951 3.083 ( 2.809 0.935 -3.436) 4.535 3.090 ( -1.128 0.959 -4.869) 5.089 3.107 ( 0.537 -0.854 -3.685) 3.821 3.117 ( -0.246 -2.033 -3.514) 4.067 3.207 ( 1.985 -0.323 2.928) 3.552 3.229 ( 1.833 -1.998 1.174) 2.955 3.276 ( -1.194 0.331 0.886) 1.523 3.295 ( 1.076 -1.801 1.003) 2.325 3.319 ( -1.606 0.091 -2.630) 3.083 3.341 ( -2.054 -2.156 -3.075) 4.280 3.393 ( 0.547 0.441 0.708) 0.998 3.406 ( 1.225 -0.874 -0.185) 1.516 3.489 ( 0.277 0.592 1.935) 2.042 3.500 ( 1.553 -0.249 1.333) 2.062 3.520 ( -0.356 0.334 0.581) 0.759 3.543 ( -0.192 -1.555 -0.455) 1.631 3.603 ( 0.962 0.371 1.599) 1.903 3.613 ( 0.864 -0.628 1.332) 1.707 3.655 ( -1.127 0.988 -1.057) 1.834 3.670 ( -1.055 -0.531 -1.445) 1.866 3.743 ( 0.443 0.161 1.866) 1.925 3.754 ( -0.680 -0.729 2.008) 2.242 3.814 ( 0.778 2.177 0.928) 2.491 3.837 ( -2.070 0.251 1.827) 2.772 3.847 ( 0.546 2.136 -2.230) 3.135 3.865 ( -0.594 1.932 0.357) 2.053 3.909 ( 0.278 -3.634 -0.938) 3.763 3.923 ( -0.249 -3.482 -0.976) 3.625 3.995 ( -1.898 0.118 1.468) 2.403 4.002 ( -1.083 -0.461 1.078) 1.596 4.030 ( 1.642 0.268 -1.680) 2.365 4.036 ( 1.649 -0.282 -1.857) 2.499 4.200 ( 0.132 -0.549 0.284) 0.632 4.203 ( 0.046 -1.006 0.485) 1.118 4.207 ( -0.074 -0.154 -0.242) 0.296 4.216 ( -0.068 -1.191 -0.656) 1.361 4.245 ( -0.298 1.839 0.691) 1.987 4.261 ( 0.228 1.332 -0.817) 1.579 4.286 ( -0.046 -0.954 0.843) 1.274 4.304 ( 0.188 -1.533 -0.753) 1.719 4.391 ( -0.310 1.319 0.707) 1.528 4.402 ( 0.222 0.150 -0.171) 0.318 4.422 ( 0.173 0.862 -0.065) 0.882 4.426 ( 0.103 0.550 -0.364) 0.668 4.448 ( 0.680 0.284 0.395) 0.836 4.454 ( -0.645 0.594 -0.107) 0.883 4.457 ( 0.346 -0.571 0.243) 0.711 4.466 ( -0.447 -0.707 -0.524) 0.987 4.582 ( -0.391 0.424 0.423) 0.715 4.588 ( -0.087 -0.056 0.170) 0.199 4.597 ( 0.380 0.615 -0.013) 0.723 4.603 ( 0.064 -0.123 -0.456) 0.477 4.645 ( -0.050 0.654 0.060) 0.658 4.650 ( 0.042 0.205 -0.258) 0.332 4.658 ( 0.027 0.846 0.100) 0.852 4.663 ( -0.049 0.360 -0.222) 0.426 4.721 ( -0.188 1.201 0.108) 1.220 4.722 ( 0.228 1.336 -0.056) 1.356 4.752 ( -0.119 -1.937 0.162) 1.947 4.755 ( 0.058 -1.896 -0.160) 1.903 4.789 ( -0.134 1.160 0.328) 1.213 4.796 ( 0.265 1.238 -0.335) 1.309 4.818 ( -0.254 -1.550 0.653) 1.701 4.830 ( 0.233 -1.825 -0.471) 1.899 4.862 ( -0.518 0.700 0.380) 0.950 4.865 ( 0.177 0.287 0.108) 0.354 4.889 ( 0.635 0.832 -0.040) 1.048 4.893 ( -0.176 0.569 -0.267) 0.653 4.914 ( -0.486 0.604 0.411) 0.877 4.924 ( 0.498 -0.046 0.228) 0.549 4.926 ( -0.366 0.203 -0.230) 0.478 4.938 ( 0.058 -0.748 -0.560) 0.936 5.006 ( 0.065 -0.050 0.437) 0.445 5.013 ( 0.237 -0.849 0.584) 1.057 5.020 ( 0.079 0.060 -0.617) 0.625 5.028 ( -0.299 -1.060 -0.690) 1.300 5.135 ( -0.021 0.725 0.440) 0.849 5.143 ( 0.103 -0.064 -0.125) 0.174 5.152 ( 0.002 0.296 0.058) 0.301 5.159 ( -0.094 -0.341 -0.316) 0.475 ======================= Grid point 31 (19/20) ======================= q-point: ( 0.33 0.43 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 2.570 7.026 3.531) 8.273 0.788 ( 2.058 4.508 -2.021) 5.352 0.801 ( 1.101 2.479 -0.450) 2.749 0.846 ( 0.438 3.655 0.283) 3.692 0.866 ( 1.182 -0.356 -0.448) 1.313 0.889 ( 2.990 -1.869 1.343) 3.773 0.916 ( 2.709 -0.985 0.713) 2.970 0.945 ( -1.957 1.527 -1.510) 2.905 0.983 ( -0.963 -0.212 0.189) 1.004 1.014 ( -0.729 3.043 -0.291) 3.143 1.022 ( -0.524 -3.496 1.618) 3.888 1.068 ( -0.580 -0.287 0.577) 0.867 1.075 ( -1.273 3.147 -3.093) 4.592 1.097 ( -1.290 2.188 -0.509) 2.590 1.117 ( 0.115 2.683 -1.375) 3.017 1.132 ( -1.051 -1.682 0.472) 2.039 1.165 ( -2.507 0.181 -0.404) 2.545 1.182 ( -0.761 -1.365 0.554) 1.658 1.192 ( -1.806 1.135 -0.377) 2.166 1.222 ( -1.674 -0.496 -0.892) 1.961 1.354 ( 6.076 2.002 -0.553) 6.422 1.391 ( 6.200 -0.589 -0.135) 6.229 1.397 ( 3.870 -0.215 0.947) 3.990 1.401 ( 4.443 -1.469 -0.172) 4.683 1.456 ( 1.037 0.929 0.144) 1.400 1.485 ( 0.338 -2.207 0.841) 2.386 1.494 ( -0.554 -0.048 0.266) 0.616 1.515 ( -2.734 0.549 0.279) 2.803 1.535 ( 0.715 -0.446 -0.015) 0.843 1.556 ( -0.815 -1.025 1.202) 1.777 1.598 ( -1.260 2.211 0.634) 2.623 1.626 ( 1.233 -1.065 0.181) 1.639 1.666 ( -1.463 1.508 -0.899) 2.285 1.688 ( 0.804 0.696 1.090) 1.523 1.697 ( -0.859 -0.531 0.190) 1.028 1.710 ( 0.283 -0.683 0.622) 0.966 1.714 ( -0.162 -0.853 -0.183) 0.887 1.754 ( -0.568 -3.015 -0.015) 3.068 1.801 ( -2.321 -0.104 -0.468) 2.370 1.824 ( 0.043 -0.592 -0.079) 0.599 1.831 ( -0.679 0.597 0.757) 1.179 1.848 ( 0.362 0.370 -0.375) 0.639 1.858 ( -0.632 -3.238 1.875) 3.795 1.882 ( -0.418 -3.405 -2.001) 3.971 1.934 ( -2.066 2.714 0.739) 3.490 1.958 ( -0.031 1.744 0.190) 1.755 1.976 ( -3.190 1.800 1.691) 4.034 1.992 ( 1.402 -1.228 -1.967) 2.710 2.003 ( -0.945 -1.701 -1.297) 2.338 2.026 ( -1.531 -0.582 0.664) 1.767 2.061 ( 0.100 -0.628 1.519) 1.646 2.097 ( 0.347 -1.716 -0.144) 1.756 2.129 ( -1.439 2.040 -2.455) 3.501 2.160 ( -2.314 -0.560 -2.094) 3.171 2.179 ( -0.445 0.378 2.061) 2.142 2.181 ( 1.055 1.470 1.504) 2.353 2.204 ( 0.921 -2.069 0.019) 2.265 2.244 ( -0.395 -2.704 1.087) 2.941 2.282 ( -1.233 0.899 -3.895) 4.183 2.289 ( -0.193 0.463 -2.771) 2.816 2.343 ( 1.365 0.987 1.946) 2.574 2.372 ( 2.457 -1.656 0.869) 3.087 2.396 ( -1.052 1.249 -1.826) 2.449 2.435 ( 0.996 -1.603 -3.596) 4.062 2.475 ( -1.800 1.321 0.988) 2.441 2.506 ( -1.059 -0.897 -1.370) 1.949 2.561 ( -0.047 -0.846 1.437) 1.668 2.568 ( 0.283 -0.920 2.401) 2.587 2.586 ( 0.892 2.513 0.206) 2.674 2.616 ( -0.815 -0.424 1.756) 1.981 2.619 ( -0.805 0.348 2.124) 2.297 2.627 ( -0.404 0.619 -0.281) 0.791 2.668 ( -0.102 2.058 2.513) 3.250 2.698 ( -1.530 1.170 -1.064) 2.201 2.711 ( 1.048 -0.903 1.026) 1.723 2.730 ( -2.341 -1.266 -0.851) 2.794 2.764 ( -1.211 1.841 -0.174) 2.210 2.772 ( -0.128 3.312 -1.289) 3.556 2.800 ( -0.233 -1.479 -1.687) 2.256 2.817 ( -1.063 -1.624 -1.271) 2.320 2.850 ( -2.056 -1.660 -0.054) 2.643 2.865 ( 0.361 -3.661 -0.851) 3.776 2.911 ( -0.254 0.639 0.765) 1.029 2.929 ( -0.402 -1.580 -0.761) 1.799 2.953 ( -0.471 0.062 0.416) 0.631 2.970 ( 0.061 -1.012 1.875) 2.131 3.016 ( -0.913 0.351 -1.716) 1.975 3.040 ( -0.481 -1.283 -1.613) 2.116 3.109 ( 4.340 2.099 0.378) 4.836 3.138 ( 3.732 -0.635 1.203) 3.972 3.180 ( 3.001 -0.308 -0.738) 3.105 3.191 ( 2.902 -0.691 -1.117) 3.185 3.231 ( -2.920 1.392 0.299) 3.249 3.258 ( -0.535 -0.798 0.953) 1.353 3.300 ( -0.326 0.837 -0.418) 0.990 3.334 ( 2.623 -2.443 0.519) 3.622 3.342 ( 3.894 0.303 0.611) 3.954 3.364 ( 0.039 -1.372 2.543) 2.890 3.392 ( 1.483 -0.169 -0.790) 1.689 3.401 ( -1.387 -0.688 -0.724) 1.709 3.463 ( -0.421 0.331 0.262) 0.596 3.475 ( -2.248 -0.724 -0.342) 2.386 3.533 ( 0.682 -0.229 1.061) 1.282 3.542 ( 0.347 -1.195 2.007) 2.361 3.599 ( -1.606 1.260 1.494) 2.530 3.620 ( -0.960 -0.929 0.271) 1.363 3.672 ( 2.970 0.682 -1.718) 3.498 3.684 ( 1.832 -0.236 -1.170) 2.187 3.724 ( 0.024 1.353 -0.575) 1.470 3.747 ( -2.040 -0.250 0.927) 2.255 3.800 ( -0.373 1.184 -1.085) 1.649 3.822 ( -1.431 -0.002 -1.036) 1.767 3.856 ( 1.094 0.418 1.212) 1.685 3.875 ( -0.195 -0.983 0.962) 1.389 3.896 ( 0.973 -1.058 -0.808) 1.650 3.920 ( -0.134 -2.568 -0.357) 2.596 3.957 ( -1.131 0.521 0.439) 1.320 3.974 ( -0.709 -0.977 -1.091) 1.627 4.064 ( 0.833 0.462 0.354) 1.016 4.073 ( 0.745 -0.383 -0.111) 0.844 4.194 ( -0.661 0.230 -0.108) 0.708 4.196 ( -0.637 -0.434 0.267) 0.816 4.207 ( 0.080 -0.681 0.758) 1.022 4.219 ( 0.508 -1.508 -0.392) 1.639 4.243 ( 0.503 1.690 0.121) 1.767 4.261 ( -0.368 1.469 -0.528) 1.604 4.274 ( -0.483 -1.162 0.647) 1.415 4.294 ( -0.875 -1.508 -0.769) 1.905 4.383 ( -0.254 0.875 0.418) 1.003 4.390 ( -0.593 0.157 0.171) 0.637 4.421 ( -0.506 0.940 -0.100) 1.072 4.429 ( -0.721 0.162 -0.377) 0.829 4.451 ( 1.023 1.016 -0.093) 1.445 4.460 ( 0.278 0.180 -0.381) 0.505 4.477 ( 1.214 -0.025 0.315) 1.254 4.484 ( 1.274 -0.631 0.264) 1.446 4.565 ( -0.420 0.156 0.388) 0.593 4.570 ( -1.016 -0.365 0.439) 1.166 4.584 ( -1.052 0.363 -0.277) 1.147 4.590 ( -0.777 -0.153 -0.531) 0.954 4.653 ( 0.591 1.600 -0.215) 1.719 4.660 ( 0.073 1.333 -0.050) 1.336 4.666 ( 0.612 0.309 -0.017) 0.686 4.670 ( 0.182 0.371 -0.121) 0.430 4.730 ( 0.864 1.059 -0.004) 1.367 4.739 ( 0.996 0.778 0.276) 1.294 4.755 ( -0.620 -0.292 -0.238) 0.725 4.763 ( -0.392 -0.029 0.127) 0.413 4.774 ( 0.892 -1.282 0.025) 1.562 4.791 ( 0.040 -0.075 -0.055) 0.101 4.798 ( -1.163 -2.030 0.414) 2.376 4.815 ( -1.410 -2.018 -0.271) 2.477 4.857 ( 0.088 0.777 0.698) 1.048 4.870 ( 0.061 -0.471 0.736) 0.876 4.880 ( -0.494 0.777 -0.549) 1.072 4.892 ( -0.360 -0.370 -0.717) 0.884 4.926 ( 1.173 1.275 -0.016) 1.733 4.932 ( 0.674 0.745 0.012) 1.004 4.942 ( 0.771 0.669 0.095) 1.025 4.956 ( 0.382 -0.426 0.083) 0.578 5.006 ( -0.111 0.041 0.290) 0.313 5.011 ( -0.147 0.074 -0.302) 0.344 5.017 ( -0.332 -0.700 0.508) 0.926 5.027 ( 0.186 -1.312 -0.931) 1.619 5.131 ( -0.217 0.792 0.509) 0.966 5.142 ( -0.188 -0.170 -0.023) 0.254 5.146 ( -0.401 0.270 -0.001) 0.484 5.154 ( -0.197 -0.351 -0.501) 0.642 ======================= Grid point 32 (20/20) ======================= q-point: (-0.33 0.43 0.33) 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -3.561 7.001 2.404) 8.214 0.783 ( -1.629 1.473 0.852) 2.356 0.821 ( -1.570 6.014 -1.967) 6.519 0.863 ( -0.890 4.450 -1.506) 4.781 0.880 ( -3.499 -0.254 -0.525) 3.548 0.890 ( 3.715 1.148 0.012) 3.888 0.935 ( -0.980 -2.142 -1.384) 2.732 0.958 ( 2.424 -4.103 -1.756) 5.079 0.976 ( -0.964 0.969 2.246) 2.629 0.994 ( -0.105 -0.350 3.319) 3.339 1.025 ( -0.085 0.959 -0.995) 1.384 1.048 ( 0.181 0.291 0.330) 0.475 1.063 ( -0.146 0.908 -1.526) 1.782 1.090 ( 1.320 1.667 -0.427) 2.169 1.112 ( -1.154 3.010 1.209) 3.443 1.120 ( 2.121 2.786 -0.772) 3.585 1.154 ( 1.741 -1.504 0.911) 2.475 1.176 ( 0.899 -1.518 -0.252) 1.782 1.210 ( 2.259 1.114 -1.524) 2.944 1.230 ( 1.348 -1.501 -0.341) 2.046 1.346 ( -5.307 1.207 -0.016) 5.443 1.370 ( -6.259 -0.808 0.688) 6.348 1.411 ( -3.461 0.329 -0.203) 3.482 1.424 ( -3.881 -1.160 -0.969) 4.165 1.463 ( -0.066 1.951 -0.122) 1.956 1.492 ( 0.740 -1.322 -0.004) 1.515 1.502 ( -2.653 0.084 0.315) 2.673 1.519 ( -0.583 -2.019 0.668) 2.205 1.534 ( 2.125 2.192 -1.565) 3.431 1.575 ( 2.819 -1.088 -0.614) 3.083 1.589 ( -0.513 -0.014 1.906) 1.974 1.604 ( 0.509 -1.976 2.041) 2.886 1.663 ( -1.052 2.602 0.188) 2.813 1.676 ( 0.087 -0.830 0.735) 1.112 1.688 ( 2.415 -0.315 0.223) 2.446 1.708 ( 1.807 -0.959 0.129) 2.050 1.720 ( -2.396 1.076 0.296) 2.643 1.759 ( -1.740 -2.654 0.688) 3.247 1.794 ( 2.775 0.138 0.352) 2.800 1.798 ( -0.029 0.596 0.189) 0.626 1.843 ( 0.277 -0.561 -0.147) 0.642 1.851 ( 0.959 -2.350 0.381) 2.567 1.862 ( 1.686 -0.383 0.209) 1.741 1.891 ( -1.224 -2.532 -1.281) 3.091 1.928 ( 1.763 0.886 0.464) 2.026 1.948 ( 2.719 2.483 0.203) 3.688 1.967 ( -2.141 -1.558 1.211) 2.912 1.999 ( 3.342 -1.199 -1.186) 3.743 2.020 ( -1.070 1.566 -0.914) 2.105 2.037 ( 1.562 -0.695 0.885) 1.925 2.069 ( 0.532 2.028 -0.563) 2.171 2.098 ( 1.596 -0.478 -0.703) 1.809 2.109 ( -1.280 -0.565 -0.582) 1.516 2.138 ( 1.521 -2.568 1.099) 3.181 2.191 ( 0.630 -0.137 0.838) 1.057 2.200 ( 0.987 -0.692 -1.180) 1.686 2.220 ( 0.174 0.088 0.785) 0.809 2.241 ( -0.958 0.115 0.017) 0.965 2.243 ( -0.475 0.102 -1.651) 1.721 2.282 ( -0.463 -1.689 -1.880) 2.569 2.355 ( -0.119 1.638 0.628) 1.759 2.386 ( 0.063 1.338 -1.125) 1.749 2.394 ( -0.033 -1.557 0.682) 1.701 2.416 ( -2.041 -1.048 -3.368) 4.075 2.478 ( 0.807 1.413 -0.094) 1.630 2.499 ( 1.502 -0.192 0.136) 1.520 2.569 ( 0.917 0.082 1.568) 1.818 2.575 ( 0.064 -1.216 0.800) 1.457 2.590 ( -1.232 0.799 0.947) 1.747 2.608 ( 0.097 -0.965 1.539) 1.819 2.626 ( 1.409 2.386 0.240) 2.781 2.646 ( -0.068 1.509 -0.123) 1.516 2.670 ( 0.764 0.762 1.303) 1.692 2.696 ( -1.325 -1.761 0.712) 2.315 2.716 ( 2.528 -0.423 0.927) 2.726 2.721 ( 1.623 -0.492 -1.370) 2.180 2.760 ( 0.923 1.569 -0.919) 2.039 2.781 ( -0.316 2.460 -0.469) 2.524 2.807 ( 1.012 -3.113 -0.358) 3.293 2.815 ( 3.940 1.950 -4.117) 6.023 2.864 ( 1.082 -4.671 -0.468) 4.817 2.872 ( 0.072 -1.245 -1.046) 1.628 2.905 ( -0.960 0.485 1.304) 1.690 2.917 ( 1.327 -0.726 0.153) 1.520 2.942 ( 0.627 0.890 0.103) 1.094 2.979 ( -0.833 -2.540 1.114) 2.896 3.030 ( 1.516 0.697 -2.198) 2.759 3.058 ( 2.490 -1.583 -2.362) 3.780 3.125 ( -3.560 1.328 0.526) 3.836 3.140 ( -3.738 0.707 1.254) 4.005 3.149 ( -5.882 -0.051 2.320) 6.323 3.174 ( -4.153 -1.153 -2.151) 4.817 3.216 ( 2.352 2.402 0.938) 3.490 3.261 ( 2.392 -1.385 -0.037) 2.764 3.292 ( -5.040 0.971 -0.051) 5.133 3.319 ( -3.781 -1.612 1.379) 4.335 3.357 ( 1.481 -0.552 -0.416) 1.634 3.363 ( 0.385 -1.366 1.555) 2.106 3.385 ( -0.346 -0.193 2.032) 2.071 3.402 ( 0.526 -1.723 0.286) 1.824 3.446 ( -0.259 0.800 0.736) 1.117 3.462 ( -0.246 -0.728 0.479) 0.906 3.534 ( 0.861 0.512 0.673) 1.207 3.550 ( -1.070 -1.118 1.588) 2.217 3.597 ( 0.044 0.996 0.484) 1.109 3.619 ( 0.305 -1.156 1.491) 1.911 3.672 ( -1.063 0.166 -3.078) 3.261 3.679 ( -1.798 -0.509 -2.076) 2.793 3.744 ( 1.328 1.567 -0.051) 2.055 3.758 ( 0.890 0.263 0.422) 1.019 3.805 ( 2.061 1.968 -1.301) 3.133 3.821 ( 0.472 -0.533 -0.017) 0.713 3.844 ( -1.426 0.685 1.487) 2.171 3.881 ( 1.631 -2.634 -0.785) 3.196 3.906 ( -1.421 -0.366 -0.653) 1.606 3.924 ( 0.295 -2.353 -0.289) 2.389 3.963 ( 1.791 0.573 -0.491) 1.944 3.982 ( 1.454 -1.133 -1.575) 2.425 4.055 ( -1.657 0.498 0.939) 1.968 4.062 ( -1.665 -0.146 0.782) 1.845 4.191 ( 0.454 -0.257 0.215) 0.564 4.195 ( 0.591 -0.510 0.191) 0.804 4.209 ( -0.010 -0.293 0.561) 0.633 4.221 ( -0.331 -1.144 -0.483) 1.285 4.247 ( -0.499 1.232 0.095) 1.333 4.255 ( 0.322 1.469 -0.365) 1.548 4.276 ( 0.629 -1.047 0.720) 1.418 4.290 ( 0.676 -1.416 -0.771) 1.749 4.385 ( 0.517 0.788 0.364) 1.010 4.390 ( 0.479 0.300 0.142) 0.583 4.419 ( 0.228 0.985 0.057) 1.012 4.427 ( 0.596 0.115 -0.278) 0.667 4.445 ( -0.867 0.964 0.178) 1.309 4.462 ( -0.774 -0.332 -0.359) 0.915 4.480 ( -0.977 0.216 0.123) 1.008 4.485 ( -1.043 -0.483 0.152) 1.159 4.568 ( 0.957 0.529 0.265) 1.125 4.575 ( 0.602 0.386 0.498) 0.872 4.581 ( 1.250 -0.439 -0.296) 1.357 4.586 ( 0.523 -0.387 -0.581) 0.872 4.651 ( -0.540 1.613 -0.027) 1.701 4.660 ( -0.305 1.001 -0.098) 1.051 4.668 ( -0.375 0.602 -0.129) 0.721 4.671 ( -0.238 0.430 -0.123) 0.507 4.729 ( -0.895 1.157 0.054) 1.463 4.741 ( -1.135 0.505 0.206) 1.259 4.753 ( 0.783 0.053 -0.105) 0.792 4.765 ( 0.030 -0.626 -0.035) 0.627 4.775 ( 0.081 -0.442 -0.107) 0.462 4.784 ( -0.473 -0.623 0.425) 0.890 4.806 ( 0.943 -2.025 0.156) 2.239 4.811 ( 1.408 -1.898 -0.301) 2.382 4.860 ( 0.098 0.753 0.745) 1.063 4.870 ( -0.008 -0.188 0.617) 0.645 4.877 ( 0.346 0.694 -0.429) 0.886 4.890 ( 0.135 -0.559 -0.672) 0.885 4.928 ( -0.812 1.346 -0.156) 1.580 4.935 ( -0.692 1.019 -0.168) 1.243 4.943 ( -0.957 0.204 0.046) 0.980 4.954 ( -0.267 -0.293 0.226) 0.457 5.002 ( 0.012 -0.014 0.185) 0.186 5.009 ( -0.071 -0.771 0.595) 0.977 5.015 ( 0.300 0.343 -0.366) 0.584 5.033 ( 0.086 -1.412 -0.738) 1.596 5.131 ( 0.225 0.613 0.451) 0.794 5.139 ( 0.106 -0.185 0.323) 0.387 5.146 ( 0.386 0.526 -0.378) 0.754 5.156 ( 0.296 -0.446 -0.420) 0.681 =================== 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 3/10584 10.0 39.379 43.216 28.064 0.000 -0.258 0.000 3/10584 20.0 8.409 8.574 5.194 0.000 -0.053 0.000 3/10584 30.0 3.793 3.824 2.209 0.000 -0.034 0.000 3/10584 40.0 2.330 2.344 1.321 0.000 -0.027 0.000 3/10584 50.0 1.668 1.676 0.934 0.000 -0.024 0.000 3/10584 60.0 1.302 1.306 0.724 0.000 -0.021 0.000 3/10584 70.0 1.070 1.072 0.593 0.000 -0.019 0.000 3/10584 80.0 0.911 0.912 0.503 0.000 -0.017 0.000 3/10584 90.0 0.794 0.794 0.438 0.000 -0.016 0.000 3/10584 100.0 0.705 0.705 0.388 0.000 -0.015 0.000 3/10584 110.0 0.634 0.634 0.349 0.000 -0.014 0.000 3/10584 120.0 0.577 0.576 0.317 0.000 -0.013 0.000 3/10584 130.0 0.529 0.529 0.291 0.000 -0.012 0.000 3/10584 140.0 0.489 0.488 0.269 0.000 -0.011 0.000 3/10584 150.0 0.454 0.454 0.250 0.000 -0.010 0.000 3/10584 160.0 0.425 0.424 0.234 0.000 -0.010 0.000 3/10584 170.0 0.399 0.398 0.219 0.000 -0.009 0.000 3/10584 180.0 0.376 0.375 0.207 0.000 -0.009 0.000 3/10584 190.0 0.355 0.355 0.195 0.000 -0.008 0.000 3/10584 200.0 0.337 0.336 0.185 0.000 -0.008 0.000 3/10584 210.0 0.320 0.320 0.176 0.000 -0.008 0.000 3/10584 220.0 0.306 0.305 0.168 0.000 -0.007 0.000 3/10584 230.0 0.292 0.292 0.160 0.000 -0.007 0.000 3/10584 240.0 0.280 0.279 0.154 0.000 -0.007 0.000 3/10584 250.0 0.268 0.268 0.147 0.000 -0.006 0.000 3/10584 260.0 0.258 0.257 0.142 0.000 -0.006 0.000 3/10584 270.0 0.248 0.248 0.136 0.000 -0.006 0.000 3/10584 280.0 0.239 0.239 0.131 0.000 -0.006 0.000 3/10584 290.0 0.231 0.230 0.127 0.000 -0.006 0.000 3/10584 300.0 0.223 0.222 0.122 0.000 -0.005 0.000 3/10584 310.0 0.216 0.215 0.118 0.000 -0.005 0.000 3/10584 320.0 0.209 0.208 0.115 0.000 -0.005 0.000 3/10584 330.0 0.202 0.202 0.111 0.000 -0.005 0.000 3/10584 340.0 0.196 0.196 0.108 0.000 -0.005 0.000 3/10584 350.0 0.191 0.190 0.105 0.000 -0.005 0.000 3/10584 360.0 0.185 0.185 0.102 0.000 -0.005 0.000 3/10584 370.0 0.180 0.180 0.099 0.000 -0.004 0.000 3/10584 380.0 0.176 0.175 0.096 0.000 -0.004 0.000 3/10584 390.0 0.171 0.171 0.094 0.000 -0.004 0.000 3/10584 400.0 0.167 0.166 0.092 0.000 -0.004 0.000 3/10584 410.0 0.163 0.162 0.089 0.000 -0.004 0.000 3/10584 420.0 0.159 0.158 0.087 0.000 -0.004 0.000 3/10584 430.0 0.155 0.155 0.085 0.000 -0.004 0.000 3/10584 440.0 0.151 0.151 0.083 0.000 -0.004 0.000 3/10584 450.0 0.148 0.148 0.081 0.000 -0.004 0.000 3/10584 460.0 0.145 0.145 0.080 0.000 -0.004 0.000 3/10584 470.0 0.142 0.141 0.078 0.000 -0.003 0.000 3/10584 480.0 0.139 0.138 0.076 0.000 -0.003 0.000 3/10584 490.0 0.136 0.136 0.075 0.000 -0.003 0.000 3/10584 500.0 0.133 0.133 0.073 0.000 -0.003 0.000 3/10584 510.0 0.131 0.130 0.072 0.000 -0.003 0.000 3/10584 520.0 0.128 0.128 0.070 0.000 -0.003 0.000 3/10584 530.0 0.126 0.125 0.069 0.000 -0.003 0.000 3/10584 540.0 0.123 0.123 0.068 0.000 -0.003 0.000 3/10584 550.0 0.121 0.121 0.066 0.000 -0.003 0.000 3/10584 560.0 0.119 0.119 0.065 0.000 -0.003 0.000 3/10584 570.0 0.117 0.117 0.064 0.000 -0.003 0.000 3/10584 580.0 0.115 0.115 0.063 0.000 -0.003 0.000 3/10584 590.0 0.113 0.113 0.062 0.000 -0.003 0.000 3/10584 600.0 0.111 0.111 0.061 0.000 -0.003 0.000 3/10584 610.0 0.109 0.109 0.060 0.000 -0.003 0.000 3/10584 620.0 0.107 0.107 0.059 0.000 -0.003 0.000 3/10584 630.0 0.106 0.105 0.058 0.000 -0.003 0.000 3/10584 640.0 0.104 0.104 0.057 0.000 -0.003 0.000 3/10584 650.0 0.102 0.102 0.056 0.000 -0.003 0.000 3/10584 660.0 0.101 0.101 0.055 0.000 -0.002 0.000 3/10584 670.0 0.099 0.099 0.055 0.000 -0.002 0.000 3/10584 680.0 0.098 0.098 0.054 0.000 -0.002 0.000 3/10584 690.0 0.096 0.096 0.053 0.000 -0.002 0.000 3/10584 700.0 0.095 0.095 0.052 0.000 -0.002 0.000 3/10584 710.0 0.094 0.094 0.051 0.000 -0.002 0.000 3/10584 720.0 0.092 0.092 0.051 0.000 -0.002 0.000 3/10584 730.0 0.091 0.091 0.050 0.000 -0.002 0.000 3/10584 740.0 0.090 0.090 0.049 0.000 -0.002 0.000 3/10584 750.0 0.089 0.089 0.049 0.000 -0.002 0.000 3/10584 760.0 0.088 0.087 0.048 0.000 -0.002 0.000 3/10584 770.0 0.086 0.086 0.047 0.000 -0.002 0.000 3/10584 780.0 0.085 0.085 0.047 0.000 -0.002 0.000 3/10584 790.0 0.084 0.084 0.046 0.000 -0.002 0.000 3/10584 800.0 0.083 0.083 0.046 0.000 -0.002 0.000 3/10584 810.0 0.082 0.082 0.045 0.000 -0.002 0.000 3/10584 820.0 0.081 0.081 0.045 0.000 -0.002 0.000 3/10584 830.0 0.080 0.080 0.044 0.000 -0.002 0.000 3/10584 840.0 0.079 0.079 0.043 0.000 -0.002 0.000 3/10584 850.0 0.078 0.078 0.043 0.000 -0.002 0.000 3/10584 860.0 0.077 0.077 0.042 0.000 -0.002 0.000 3/10584 870.0 0.076 0.076 0.042 0.000 -0.002 0.000 3/10584 880.0 0.076 0.075 0.042 0.000 -0.002 0.000 3/10584 890.0 0.075 0.075 0.041 0.000 -0.002 0.000 3/10584 900.0 0.074 0.074 0.041 0.000 -0.002 0.000 3/10584 910.0 0.073 0.073 0.040 0.000 -0.002 0.000 3/10584 920.0 0.072 0.072 0.040 0.000 -0.002 0.000 3/10584 930.0 0.072 0.071 0.039 0.000 -0.002 0.000 3/10584 940.0 0.071 0.071 0.039 0.000 -0.002 0.000 3/10584 950.0 0.070 0.070 0.038 0.000 -0.002 0.000 3/10584 960.0 0.069 0.069 0.038 0.000 -0.002 0.000 3/10584 970.0 0.069 0.068 0.038 0.000 -0.002 0.000 3/10584 980.0 0.068 0.068 0.037 0.000 -0.002 0.000 3/10584 990.0 0.067 0.067 0.037 0.000 -0.002 0.000 3/10584 1000.0 0.066 0.066 0.037 0.000 -0.002 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m373.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:00:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|