----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:52:03]------------------------- 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 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 18.035941140692444 0.000000000000000 0.000000000000000 b -9.017970570346222 15.619583209000542 0.000000000000000 c 0.000000000000000 0.000000000000000 7.616084640000000 Atomic positions (fractional): *1 K 0.65891689005969 0.47656289211147 0.31223831319305 39.098 2 K 0.34108310994031 0.52343710788853 0.81223831319304 39.098 *3 K 0.13402732113379 0.13402732113379 0.79299454594305 39.098 4 K 0.34108310994031 0.81764600205178 0.31223831319305 39.098 5 K 0.47656289211147 0.81764600205178 0.81223831319304 39.098 6 K 0.86597267886621 0.00000000000000 0.79299454594305 39.098 7 K 0.18235399794822 0.65891689005969 0.81223831319304 39.098 8 K 0.47656289211147 0.65891689005969 0.31223831319305 39.098 9 K 0.00000000000000 0.13402732113379 0.29299454594305 39.098 10 K 0.13402732113379 0.00000000000000 0.29299454594305 39.098 *11 K 0.46949610567635 0.46949610567635 0.12052428932439 39.098 12 K 0.18235399794822 0.52343710788853 0.31223831319305 39.098 13 K 0.86597267886621 0.86597267886621 0.29299454594305 39.098 14 K 0.53050389432365 0.00000000000000 0.12052428932439 39.098 15 K 0.53050389432365 0.53050389432365 0.62052428932439 39.098 16 K 0.46949610567635 0.00000000000000 0.62052428932439 39.098 17 K 0.00000000000000 0.53050389432365 0.12052428932439 39.098 18 K 0.65891689005969 0.18235399794822 0.81223831319304 39.098 19 K 0.52343710788853 0.18235399794822 0.31223831319305 39.098 20 K 0.00000000000000 0.86597267886621 0.79299454594305 39.098 21 K 0.81764600205178 0.47656289211147 0.81223831319304 39.098 22 K 0.00000000000000 0.46949610567635 0.62052428932439 39.098 23 K 0.81764600205178 0.34108310994031 0.31223831319305 39.098 24 K 0.52343710788853 0.34108310994031 0.81223831319304 39.098 *25 Sr 0.81052612483105 0.66991051073149 0.61868747751342 87.620 26 Sr 0.14061561409956 0.81052612483105 0.11868747751342 87.620 27 Sr 0.14061561409956 0.33008948926851 0.61868747751342 87.620 28 Sr 0.85938438590044 0.66991051073149 0.11868747751342 87.620 29 Sr 0.66991051073149 0.85938438590044 0.11868747751342 87.620 30 Sr 0.33008948926851 0.18947387516895 0.11868747751342 87.620 31 Sr 0.18947387516895 0.85938438590044 0.61868747751342 87.620 32 Sr 0.81052612483105 0.14061561409956 0.11868747751342 87.620 33 Sr 0.33008948926851 0.14061561409956 0.61868747751342 87.620 34 Sr 0.18947387516895 0.33008948926851 0.11868747751342 87.620 35 Sr 0.85938438590044 0.18947387516895 0.61868747751342 87.620 36 Sr 0.66991051073149 0.81052612483105 0.61868747751342 87.620 *37 Sn 0.66830852722150 0.66830852722150 0.00016839776991 118.710 38 Sn 0.00000000000000 0.33169147277850 0.00016839776991 118.710 39 Sn 0.00000000000000 0.66830852722150 0.50016839776990 118.710 40 Sn 0.33169147277850 0.33169147277850 0.50016839776990 118.710 41 Sn 0.66830852722150 0.00000000000000 0.50016839776990 118.710 42 Sn 0.33169147277850 0.00000000000000 0.00016839776991 118.710 *43 As 0.19428272579307 0.19428272579307 0.37981551331517 74.922 *44 As 0.31773486233794 0.00000000000000 0.34687685437977 74.922 *45 As 0.14437298196070 0.46242663762790 0.89400940892739 74.922 46 As 0.80571727420693 0.00000000000000 0.37981551331517 74.922 47 As 0.31805365566720 0.85562701803930 0.89400940892739 74.922 48 As 0.53757336237210 0.68194634433280 0.89400940892739 74.922 49 As 0.68226513766206 0.68226513766206 0.34687685437977 74.922 50 As 0.80571727420693 0.80571727420693 0.87981551331517 74.922 51 As 0.00000000000000 0.68226513766206 0.84687685437977 74.922 52 As 0.46242663762790 0.14437298196070 0.89400940892739 74.922 53 As 0.85562701803930 0.31805365566720 0.89400940892739 74.922 54 As 0.31805365566720 0.46242663762790 0.39400940892739 74.922 55 As 0.68194634433280 0.14437298196070 0.39400940892739 74.922 56 As 0.85562701803930 0.53757336237210 0.39400940892739 74.922 57 As 0.19428272579307 0.00000000000000 0.87981551331517 74.922 58 As 0.00000000000000 0.80571727420693 0.37981551331517 74.922 59 As 0.68226513766206 0.00000000000000 0.84687685437977 74.922 60 As 0.00000000000000 0.19428272579307 0.87981551331517 74.922 61 As 0.14437298196070 0.68194634433280 0.39400940892739 74.922 62 As 0.46242663762790 0.31805365566720 0.39400940892739 74.922 63 As 0.00000000000000 0.31773486233794 0.34687685437977 74.922 64 As 0.68194634433280 0.53757336237210 0.89400940892739 74.922 65 As 0.31773486233794 0.31773486233794 0.84687685437977 74.922 66 As 0.53757336237210 0.85562701803930 0.39400940892739 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 18.035941140692444 0.000000000000000 0.000000000000000 b -9.017970570346222 15.619583209000542 0.000000000000000 c 0.000000000000000 0.000000000000000 7.616084640000000 Atomic positions (fractional): *1 K 0.65891689005969 0.47656289211147 0.31223831319305 39.098 > 1 2 K 0.34108310994031 0.52343710788853 0.81223831319304 39.098 > 2 *3 K 0.13402732113379 0.13402732113379 0.79299454594305 39.098 > 3 4 K 0.34108310994031 0.81764600205178 0.31223831319305 39.098 > 4 5 K 0.47656289211147 0.81764600205178 0.81223831319304 39.098 > 5 6 K 0.86597267886621 0.00000000000000 0.79299454594305 39.098 > 6 7 K 0.18235399794822 0.65891689005969 0.81223831319304 39.098 > 7 8 K 0.47656289211147 0.65891689005969 0.31223831319305 39.098 > 8 9 K 0.00000000000000 0.13402732113379 0.29299454594305 39.098 > 9 10 K 0.13402732113379 0.00000000000000 0.29299454594305 39.098 > 10 *11 K 0.46949610567635 0.46949610567635 0.12052428932439 39.098 > 11 12 K 0.18235399794822 0.52343710788853 0.31223831319305 39.098 > 12 13 K 0.86597267886621 0.86597267886621 0.29299454594305 39.098 > 13 14 K 0.53050389432365 0.00000000000000 0.12052428932439 39.098 > 14 15 K 0.53050389432365 0.53050389432365 0.62052428932439 39.098 > 15 16 K 0.46949610567635 0.00000000000000 0.62052428932439 39.098 > 16 17 K 0.00000000000000 0.53050389432365 0.12052428932439 39.098 > 17 18 K 0.65891689005969 0.18235399794822 0.81223831319304 39.098 > 18 19 K 0.52343710788853 0.18235399794822 0.31223831319305 39.098 > 19 20 K 0.00000000000000 0.86597267886621 0.79299454594305 39.098 > 20 21 K 0.81764600205178 0.47656289211147 0.81223831319304 39.098 > 21 22 K 0.00000000000000 0.46949610567635 0.62052428932439 39.098 > 22 23 K 0.81764600205178 0.34108310994031 0.31223831319305 39.098 > 23 24 K 0.52343710788853 0.34108310994031 0.81223831319304 39.098 > 24 *25 Sr 0.81052612483105 0.66991051073149 0.61868747751342 87.620 > 25 26 Sr 0.14061561409956 0.81052612483105 0.11868747751342 87.620 > 26 27 Sr 0.14061561409956 0.33008948926851 0.61868747751342 87.620 > 27 28 Sr 0.85938438590044 0.66991051073149 0.11868747751342 87.620 > 28 29 Sr 0.66991051073149 0.85938438590044 0.11868747751342 87.620 > 29 30 Sr 0.33008948926851 0.18947387516895 0.11868747751342 87.620 > 30 31 Sr 0.18947387516895 0.85938438590044 0.61868747751342 87.620 > 31 32 Sr 0.81052612483105 0.14061561409956 0.11868747751342 87.620 > 32 33 Sr 0.33008948926851 0.14061561409956 0.61868747751342 87.620 > 33 34 Sr 0.18947387516895 0.33008948926851 0.11868747751342 87.620 > 34 35 Sr 0.85938438590044 0.18947387516895 0.61868747751342 87.620 > 35 36 Sr 0.66991051073149 0.81052612483105 0.61868747751342 87.620 > 36 *37 Sn 0.66830852722150 0.66830852722150 0.00016839776991 118.710 > 37 38 Sn 0.00000000000000 0.33169147277850 0.00016839776991 118.710 > 38 39 Sn 0.00000000000000 0.66830852722150 0.50016839776990 118.710 > 39 40 Sn 0.33169147277850 0.33169147277850 0.50016839776990 118.710 > 40 41 Sn 0.66830852722150 0.00000000000000 0.50016839776990 118.710 > 41 42 Sn 0.33169147277850 0.00000000000000 0.00016839776991 118.710 > 42 *43 As 0.19428272579307 0.19428272579307 0.37981551331517 74.922 > 43 *44 As 0.31773486233794 0.00000000000000 0.34687685437977 74.922 > 44 *45 As 0.14437298196070 0.46242663762790 0.89400940892739 74.922 > 45 46 As 0.80571727420693 0.00000000000000 0.37981551331517 74.922 > 46 47 As 0.31805365566720 0.85562701803930 0.89400940892739 74.922 > 47 48 As 0.53757336237210 0.68194634433280 0.89400940892739 74.922 > 48 49 As 0.68226513766206 0.68226513766206 0.34687685437977 74.922 > 49 50 As 0.80571727420693 0.80571727420693 0.87981551331517 74.922 > 50 51 As 0.00000000000000 0.68226513766206 0.84687685437977 74.922 > 51 52 As 0.46242663762790 0.14437298196070 0.89400940892739 74.922 > 52 53 As 0.85562701803930 0.31805365566720 0.89400940892739 74.922 > 53 54 As 0.31805365566720 0.46242663762790 0.39400940892739 74.922 > 54 55 As 0.68194634433280 0.14437298196070 0.39400940892739 74.922 > 55 56 As 0.85562701803930 0.53757336237210 0.39400940892739 74.922 > 56 57 As 0.19428272579307 0.00000000000000 0.87981551331517 74.922 > 57 58 As 0.00000000000000 0.80571727420693 0.37981551331517 74.922 > 58 59 As 0.68226513766206 0.00000000000000 0.84687685437977 74.922 > 59 60 As 0.00000000000000 0.19428272579307 0.87981551331517 74.922 > 60 61 As 0.14437298196070 0.68194634433280 0.39400940892739 74.922 > 61 62 As 0.46242663762790 0.31805365566720 0.39400940892739 74.922 > 62 63 As 0.00000000000000 0.31773486233794 0.34687685437977 74.922 > 63 64 As 0.68194634433280 0.53757336237210 0.89400940892739 74.922 > 64 65 As 0.31773486233794 0.31773486233794 0.84687685437977 74.922 > 65 66 As 0.53757336237210 0.85562701803930 0.39400940892739 74.922 > 66 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.035941140692444 0.000000000000000 0.000000000000000 b -9.017970570346222 15.619583209000542 0.000000000000000 c 0.000000000000000 0.000000000000000 15.232169280000001 Atomic positions (fractional): *1 K 0.65891689005969 0.47656289211147 0.15611915659652 39.098 > 1 2 K 0.65891689005969 0.47656289211147 0.65611915659652 39.098 > 1 3 K 0.34108310994031 0.52343710788853 0.40611915659652 39.098 > 2 4 K 0.34108310994031 0.52343710788853 0.90611915659652 39.098 > 2 *5 K 0.13402732113379 0.13402732113379 0.39649727297153 39.098 > 3 6 K 0.13402732113379 0.13402732113379 0.89649727297153 39.098 > 3 7 K 0.34108310994031 0.81764600205178 0.15611915659652 39.098 > 4 8 K 0.34108310994031 0.81764600205178 0.65611915659652 39.098 > 4 9 K 0.47656289211147 0.81764600205178 0.40611915659652 39.098 > 5 10 K 0.47656289211147 0.81764600205178 0.90611915659652 39.098 > 5 11 K 0.86597267886621 0.00000000000000 0.39649727297153 39.098 > 6 12 K 0.86597267886621 0.00000000000000 0.89649727297153 39.098 > 6 13 K 0.18235399794822 0.65891689005969 0.40611915659652 39.098 > 7 14 K 0.18235399794822 0.65891689005969 0.90611915659652 39.098 > 7 15 K 0.47656289211147 0.65891689005969 0.15611915659652 39.098 > 8 16 K 0.47656289211147 0.65891689005969 0.65611915659652 39.098 > 8 17 K 0.00000000000000 0.13402732113379 0.14649727297153 39.098 > 9 18 K 0.00000000000000 0.13402732113379 0.64649727297153 39.098 > 9 19 K 0.13402732113379 0.00000000000000 0.14649727297153 39.098 > 10 20 K 0.13402732113379 0.00000000000000 0.64649727297153 39.098 > 10 *21 K 0.46949610567635 0.46949610567635 0.06026214466220 39.098 > 11 22 K 0.46949610567635 0.46949610567635 0.56026214466220 39.098 > 11 23 K 0.18235399794822 0.52343710788853 0.15611915659652 39.098 > 12 24 K 0.18235399794822 0.52343710788853 0.65611915659652 39.098 > 12 25 K 0.86597267886621 0.86597267886621 0.14649727297153 39.098 > 13 26 K 0.86597267886621 0.86597267886621 0.64649727297153 39.098 > 13 27 K 0.53050389432365 0.00000000000000 0.06026214466220 39.098 > 14 28 K 0.53050389432365 0.00000000000000 0.56026214466220 39.098 > 14 29 K 0.53050389432365 0.53050389432365 0.31026214466220 39.098 > 15 30 K 0.53050389432365 0.53050389432365 0.81026214466220 39.098 > 15 31 K 0.46949610567635 0.00000000000000 0.31026214466220 39.098 > 16 32 K 0.46949610567635 0.00000000000000 0.81026214466220 39.098 > 16 33 K 0.00000000000000 0.53050389432365 0.06026214466220 39.098 > 17 34 K 0.00000000000000 0.53050389432365 0.56026214466220 39.098 > 17 35 K 0.65891689005969 0.18235399794822 0.40611915659652 39.098 > 18 36 K 0.65891689005969 0.18235399794822 0.90611915659652 39.098 > 18 37 K 0.52343710788853 0.18235399794822 0.15611915659652 39.098 > 19 38 K 0.52343710788853 0.18235399794822 0.65611915659652 39.098 > 19 39 K 0.00000000000000 0.86597267886621 0.39649727297153 39.098 > 20 40 K 0.00000000000000 0.86597267886621 0.89649727297153 39.098 > 20 41 K 0.81764600205178 0.47656289211147 0.40611915659652 39.098 > 21 42 K 0.81764600205178 0.47656289211147 0.90611915659652 39.098 > 21 43 K 0.00000000000000 0.46949610567635 0.31026214466220 39.098 > 22 44 K 0.00000000000000 0.46949610567635 0.81026214466220 39.098 > 22 45 K 0.81764600205178 0.34108310994031 0.15611915659652 39.098 > 23 46 K 0.81764600205178 0.34108310994031 0.65611915659652 39.098 > 23 47 K 0.52343710788853 0.34108310994031 0.40611915659652 39.098 > 24 48 K 0.52343710788853 0.34108310994031 0.90611915659652 39.098 > 24 *49 Sr 0.81052612483105 0.66991051073149 0.30934373875671 87.620 > 25 50 Sr 0.81052612483105 0.66991051073149 0.80934373875671 87.620 > 25 51 Sr 0.14061561409956 0.81052612483105 0.05934373875671 87.620 > 26 52 Sr 0.14061561409956 0.81052612483105 0.55934373875671 87.620 > 26 53 Sr 0.14061561409956 0.33008948926851 0.30934373875671 87.620 > 27 54 Sr 0.14061561409956 0.33008948926851 0.80934373875671 87.620 > 27 55 Sr 0.85938438590044 0.66991051073149 0.05934373875671 87.620 > 28 56 Sr 0.85938438590044 0.66991051073149 0.55934373875671 87.620 > 28 57 Sr 0.66991051073149 0.85938438590044 0.05934373875671 87.620 > 29 58 Sr 0.66991051073149 0.85938438590044 0.55934373875671 87.620 > 29 59 Sr 0.33008948926851 0.18947387516895 0.05934373875671 87.620 > 30 60 Sr 0.33008948926851 0.18947387516895 0.55934373875671 87.620 > 30 61 Sr 0.18947387516895 0.85938438590044 0.30934373875671 87.620 > 31 62 Sr 0.18947387516895 0.85938438590044 0.80934373875671 87.620 > 31 63 Sr 0.81052612483105 0.14061561409956 0.05934373875671 87.620 > 32 64 Sr 0.81052612483105 0.14061561409956 0.55934373875671 87.620 > 32 65 Sr 0.33008948926851 0.14061561409956 0.30934373875671 87.620 > 33 66 Sr 0.33008948926851 0.14061561409956 0.80934373875671 87.620 > 33 67 Sr 0.18947387516895 0.33008948926851 0.05934373875671 87.620 > 34 68 Sr 0.18947387516895 0.33008948926851 0.55934373875671 87.620 > 34 69 Sr 0.85938438590044 0.18947387516895 0.30934373875671 87.620 > 35 70 Sr 0.85938438590044 0.18947387516895 0.80934373875671 87.620 > 35 71 Sr 0.66991051073149 0.81052612483105 0.30934373875671 87.620 > 36 72 Sr 0.66991051073149 0.81052612483105 0.80934373875671 87.620 > 36 *73 Sn 0.66830852722150 0.66830852722150 0.00008419888495 118.710 > 37 74 Sn 0.66830852722150 0.66830852722150 0.50008419888495 118.710 > 37 75 Sn 0.00000000000000 0.33169147277850 0.00008419888495 118.710 > 38 76 Sn 0.00000000000000 0.33169147277850 0.50008419888495 118.710 > 38 77 Sn 0.00000000000000 0.66830852722150 0.25008419888495 118.710 > 39 78 Sn 0.00000000000000 0.66830852722150 0.75008419888495 118.710 > 39 79 Sn 0.33169147277850 0.33169147277850 0.25008419888495 118.710 > 40 80 Sn 0.33169147277850 0.33169147277850 0.75008419888495 118.710 > 40 81 Sn 0.66830852722150 0.00000000000000 0.25008419888495 118.710 > 41 82 Sn 0.66830852722150 0.00000000000000 0.75008419888495 118.710 > 41 83 Sn 0.33169147277850 0.00000000000000 0.00008419888495 118.710 > 42 84 Sn 0.33169147277850 0.00000000000000 0.50008419888495 118.710 > 42 *85 As 0.19428272579307 0.19428272579307 0.18990775665758 74.922 > 43 86 As 0.19428272579307 0.19428272579307 0.68990775665758 74.922 > 43 *87 As 0.31773486233794 0.00000000000000 0.17343842718989 74.922 > 44 88 As 0.31773486233794 0.00000000000000 0.67343842718989 74.922 > 44 *89 As 0.14437298196070 0.46242663762790 0.44700470446370 74.922 > 45 90 As 0.14437298196070 0.46242663762790 0.94700470446370 74.922 > 45 91 As 0.80571727420693 0.00000000000000 0.18990775665758 74.922 > 46 92 As 0.80571727420693 0.00000000000000 0.68990775665758 74.922 > 46 93 As 0.31805365566720 0.85562701803930 0.44700470446370 74.922 > 47 94 As 0.31805365566720 0.85562701803930 0.94700470446370 74.922 > 47 95 As 0.53757336237210 0.68194634433280 0.44700470446370 74.922 > 48 96 As 0.53757336237210 0.68194634433280 0.94700470446370 74.922 > 48 97 As 0.68226513766206 0.68226513766206 0.17343842718989 74.922 > 49 98 As 0.68226513766206 0.68226513766206 0.67343842718989 74.922 > 49 99 As 0.80571727420693 0.80571727420693 0.43990775665758 74.922 > 50 100 As 0.80571727420693 0.80571727420693 0.93990775665758 74.922 > 50 101 As 0.00000000000000 0.68226513766206 0.42343842718989 74.922 > 51 102 As 0.00000000000000 0.68226513766206 0.92343842718989 74.922 > 51 103 As 0.46242663762790 0.14437298196070 0.44700470446370 74.922 > 52 104 As 0.46242663762790 0.14437298196070 0.94700470446370 74.922 > 52 105 As 0.85562701803930 0.31805365566720 0.44700470446370 74.922 > 53 106 As 0.85562701803930 0.31805365566720 0.94700470446370 74.922 > 53 107 As 0.31805365566720 0.46242663762790 0.19700470446370 74.922 > 54 108 As 0.31805365566720 0.46242663762790 0.69700470446370 74.922 > 54 109 As 0.68194634433280 0.14437298196070 0.19700470446370 74.922 > 55 110 As 0.68194634433280 0.14437298196070 0.69700470446370 74.922 > 55 111 As 0.85562701803930 0.53757336237210 0.19700470446370 74.922 > 56 112 As 0.85562701803930 0.53757336237210 0.69700470446370 74.922 > 56 113 As 0.19428272579307 0.00000000000000 0.43990775665758 74.922 > 57 114 As 0.19428272579307 0.00000000000000 0.93990775665758 74.922 > 57 115 As 0.00000000000000 0.80571727420693 0.18990775665758 74.922 > 58 116 As 0.00000000000000 0.80571727420693 0.68990775665758 74.922 > 58 117 As 0.68226513766206 0.00000000000000 0.42343842718989 74.922 > 59 118 As 0.68226513766206 0.00000000000000 0.92343842718989 74.922 > 59 119 As 0.00000000000000 0.19428272579307 0.43990775665758 74.922 > 60 120 As 0.00000000000000 0.19428272579307 0.93990775665758 74.922 > 60 121 As 0.14437298196070 0.68194634433280 0.19700470446370 74.922 > 61 122 As 0.14437298196070 0.68194634433280 0.69700470446370 74.922 > 61 123 As 0.46242663762790 0.31805365566720 0.19700470446370 74.922 > 62 124 As 0.46242663762790 0.31805365566720 0.69700470446370 74.922 > 62 125 As 0.00000000000000 0.31773486233794 0.17343842718989 74.922 > 63 126 As 0.00000000000000 0.31773486233794 0.67343842718989 74.922 > 63 127 As 0.68194634433280 0.53757336237210 0.44700470446370 74.922 > 64 128 As 0.68194634433280 0.53757336237210 0.94700470446370 74.922 > 64 129 As 0.31773486233794 0.31773486233794 0.42343842718989 74.922 > 65 130 As 0.31773486233794 0.31773486233794 0.92343842718989 74.922 > 65 131 As 0.53757336237210 0.85562701803930 0.19700470446370 74.922 > 66 132 As 0.53757336237210 0.85562701803930 0.69700470446370 74.922 > 66 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2127744 0.0000000 0.0000000 0.0000000 9.2127744 0.0000000 0.0000000 0.0000000 18.7758777 -------------------------- Born effective charges -------------------------- 1 K 1.1657827 0.3829046 -0.0153418 0.3371680 1.2615662 -0.0487998 0.0596752 -0.1336394 0.9637784 2 K 1.1657827 0.3829046 0.0153418 0.3371680 1.2615662 0.0487998 -0.0596752 0.1336394 0.9637784 3 K 1.0187159 -0.1145562 0.0046033 -0.1145562 0.8864378 0.0079731 -0.0168292 -0.0291490 0.9193965 4 K 1.5494209 0.1156744 0.0499328 0.1614110 0.8779280 -0.0111135 0.0858976 -0.1184999 0.9637784 5 K 1.5494209 -0.1156744 -0.0499328 -0.1614110 0.8779280 -0.0111135 -0.0858976 -0.1184999 0.9637784 6 K 0.8202988 -0.0000000 -0.0092066 -0.0000000 1.0848549 0.0000000 0.0336583 0.0000000 0.9193965 7 K 0.9258197 -0.1986253 0.0345910 -0.2443619 1.5015292 -0.0376863 0.1455727 -0.0151395 0.9637784 8 K 0.9258197 0.1986253 -0.0345910 0.2443619 1.5015292 -0.0376863 -0.1455727 -0.0151395 0.9637784 9 K 1.0187159 0.1145562 -0.0046033 0.1145562 0.8864378 0.0079731 0.0168292 -0.0291490 0.9193965 10 K 0.8202988 -0.0000000 0.0092066 -0.0000000 1.0848549 0.0000000 -0.0336583 -0.0000000 0.9193965 11 K 0.7629975 0.6056283 -0.1432614 0.6056283 1.4623168 -0.2481360 -0.0264049 -0.0457346 1.0925752 12 K 1.1657827 -0.3829046 -0.0153418 -0.3371680 1.2615662 0.0487998 0.0596752 0.1336394 0.9637784 13 K 1.0187159 -0.1145562 -0.0046033 -0.1145562 0.8864378 -0.0079731 0.0168292 0.0291490 0.9193965 14 K 1.8119764 0.0000000 0.2865228 -0.0000000 0.4133379 0.0000000 0.0528097 0.0000000 1.0925752 15 K 0.7629975 0.6056283 0.1432614 0.6056283 1.4623168 0.2481360 0.0264049 0.0457346 1.0925752 16 K 1.8119764 0.0000000 -0.2865228 -0.0000000 0.4133379 0.0000000 -0.0528097 -0.0000000 1.0925752 17 K 0.7629975 -0.6056283 -0.1432614 -0.6056283 1.4623168 0.2481360 -0.0264049 0.0457346 1.0925752 18 K 1.5494209 0.1156744 -0.0499328 0.1614110 0.8779280 0.0111135 -0.0858976 0.1184999 0.9637784 19 K 1.5494209 -0.1156744 0.0499328 -0.1614110 0.8779280 0.0111135 0.0858976 0.1184999 0.9637784 20 K 1.0187159 0.1145562 0.0046033 0.1145562 0.8864378 -0.0079731 -0.0168292 0.0291490 0.9193965 21 K 1.1657827 -0.3829046 0.0153418 -0.3371680 1.2615662 -0.0487998 -0.0596752 -0.1336394 0.9637784 22 K 0.7629975 -0.6056283 0.1432614 -0.6056283 1.4623168 -0.2481360 0.0264049 -0.0457346 1.0925752 23 K 0.9258197 -0.1986253 -0.0345910 -0.2443619 1.5015292 0.0376863 -0.1455727 0.0151395 0.9637784 24 K 0.9258197 0.1986253 0.0345910 0.2443619 1.5015292 0.0376863 0.1455727 0.0151395 0.9637784 25 Sr 2.7427574 -0.1010801 -0.7131135 -0.0633460 0.6217273 -0.0309044 -0.0735749 -0.1219685 2.9128486 26 Sr 1.2231834 0.9406725 -0.3297928 0.9784066 2.1413013 -0.6330266 0.0688404 -0.1247020 2.9128486 27 Sr 2.7427574 0.1010801 -0.7131135 0.0633460 0.6217273 0.0309044 -0.0735749 0.1219685 2.9128486 28 Sr 2.7427574 0.1010801 0.7131135 0.0633460 0.6217273 -0.0309044 0.0735749 -0.1219685 2.9128486 29 Sr 1.0807862 -0.8961935 -0.3833207 -0.8584594 2.2836985 0.6021222 -0.1424153 0.0027335 2.9128486 30 Sr 1.2231834 -0.9406725 -0.3297928 -0.9784066 2.1413013 0.6330266 0.0688404 0.1247020 2.9128486 31 Sr 1.0807862 0.8961935 0.3833207 0.8584594 2.2836985 0.6021222 0.1424153 0.0027335 2.9128486 32 Sr 1.0807862 0.8961935 -0.3833207 0.8584594 2.2836985 -0.6021222 -0.1424153 -0.0027335 2.9128486 33 Sr 1.0807862 -0.8961935 0.3833207 -0.8584594 2.2836985 -0.6021222 0.1424153 -0.0027335 2.9128486 34 Sr 2.7427574 -0.1010801 0.7131135 -0.0633460 0.6217273 0.0309044 0.0735749 0.1219685 2.9128486 35 Sr 1.2231834 0.9406725 0.3297928 0.9784066 2.1413013 0.6330266 -0.0688404 0.1247020 2.9128486 36 Sr 1.2231834 -0.9406725 0.3297928 -0.9784066 2.1413013 -0.6330266 -0.0688404 -0.1247020 2.9128486 37 Sn 1.6529156 -0.1960701 0.1085641 -0.1960701 1.4265134 0.1880386 -0.1289859 -0.2234102 1.5777218 38 Sn 1.6529156 0.1960701 0.1085641 0.1960701 1.4265134 -0.1880386 -0.1289859 0.2234102 1.5777218 39 Sn 1.6529156 0.1960701 -0.1085641 0.1960701 1.4265134 0.1880386 0.1289859 -0.2234102 1.5777218 40 Sn 1.6529156 -0.1960701 -0.1085641 -0.1960701 1.4265134 -0.1880386 0.1289859 0.2234102 1.5777218 41 Sn 1.3133123 -0.0000000 0.2171283 -0.0000000 1.7661167 0.0000000 -0.2579719 -0.0000000 1.5777218 42 Sn 1.3133123 -0.0000000 -0.2171283 -0.0000000 1.7661167 0.0000000 0.2579719 0.0000000 1.5777218 43 As -2.3075647 -0.1926652 -0.1738890 -0.1926652 -2.5300354 -0.3011845 -0.1730499 -0.2997313 -2.8050293 44 As -1.6613783 0.0000000 0.1042917 -0.0000000 -2.2652573 0.0000000 0.3615279 0.0000000 -3.8840357 45 As -2.2509259 -0.1375496 0.2253315 -0.3927814 -2.7637384 0.3497945 0.2900154 0.1825514 -2.3269412 46 As -2.6412707 -0.0000000 0.3477779 -0.0000000 -2.1963294 0.0000000 0.3460998 0.0000000 -2.8050293 47 As -2.4058952 0.4822530 0.1902651 0.2270212 -2.6087691 -0.3700400 0.0130865 -0.3424364 -2.3269412 48 As -2.8651754 0.0381443 -0.4155966 -0.2170875 -2.1494889 0.0202456 -0.3031019 0.1598850 -2.3269412 49 As -2.1142876 0.2614873 -0.0521458 0.2614873 -1.8123481 -0.0903192 -0.1807639 -0.3130923 -3.8840357 50 As -2.3075647 -0.1926652 0.1738890 -0.1926652 -2.5300354 0.3011845 0.1730499 0.2997313 -2.8050293 51 As -2.1142876 -0.2614873 0.0521458 -0.2614873 -1.8123481 -0.0903192 0.1807639 -0.3130923 -3.8840357 52 As -2.4058952 -0.4822530 0.1902651 -0.2270212 -2.6087691 0.3700400 0.0130865 0.3424364 -2.3269412 53 As -2.8651754 -0.0381443 -0.4155966 0.2170875 -2.1494889 -0.0202456 -0.3031019 -0.1598850 -2.3269412 54 As -2.2509259 0.1375496 -0.2253315 0.3927814 -2.7637384 0.3497945 -0.2900154 0.1825514 -2.3269412 55 As -2.4058952 0.4822530 -0.1902651 0.2270212 -2.6087691 0.3700400 -0.0130865 0.3424364 -2.3269412 56 As -2.2509259 -0.1375496 -0.2253315 -0.3927814 -2.7637384 -0.3497945 -0.2900154 -0.1825514 -2.3269412 57 As -2.6412707 -0.0000000 -0.3477779 -0.0000000 -2.1963294 0.0000000 -0.3460998 -0.0000000 -2.8050293 58 As -2.3075647 0.1926652 -0.1738890 0.1926652 -2.5300354 0.3011845 -0.1730499 0.2997313 -2.8050293 59 As -1.6613783 0.0000000 -0.1042917 -0.0000000 -2.2652573 0.0000000 -0.3615279 -0.0000000 -3.8840357 60 As -2.3075647 0.1926652 0.1738890 0.1926652 -2.5300354 -0.3011845 0.1730499 -0.2997313 -2.8050293 61 As -2.8651754 -0.0381443 0.4155966 0.2170875 -2.1494889 0.0202456 0.3031019 0.1598850 -2.3269412 62 As -2.8651754 0.0381443 0.4155966 -0.2170875 -2.1494889 -0.0202456 0.3031019 -0.1598850 -2.3269412 63 As -2.1142876 -0.2614873 -0.0521458 -0.2614873 -1.8123481 0.0903192 -0.1807639 0.3130923 -3.8840357 64 As -2.2509259 0.1375496 0.2253315 0.3927814 -2.7637384 -0.3497945 0.2900154 -0.1825514 -2.3269412 65 As -2.1142876 0.2614873 0.0521458 0.2614873 -1.8123481 0.0903192 0.1807639 0.3130923 -3.8840357 66 As -2.4058952 -0.4822530 -0.1902651 -0.2270212 -2.6087691 -0.3700400 -0.0130865 -0.3424364 -2.3269412 ---------------------------------------------------------------------------- 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: 396/396 Permutation basis: 39402/39402 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3358 Number of blocks in projector: 1596 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1496 Use submatrix version of eigh solver. (1) Block: 500 / 1496 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1000 / 1496 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1496 / 1496 (1) 482 eigenvectors found. (1) Complementary block size: 54 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1452 Use submatrix version of eigh solver. (1) Block: 500 / 1452 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1000 / 1452 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1452 / 1452 (1) 438 eigenvectors found. (1) Complementary block size: 54 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 410 Use standard eigh solver. Tree of FC basis block matrices: - (3358, 3306), data: False |-- (410, 402), data: True |-- (1452, 1430), data: False |-- (1452, 32), data: (1452, 54) @ (54, 32) |-- (452, 438), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 478), data: False |-- (500, 14), data: (500, 36) @ (36, 14) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1496, 1474), data: False |-- (1496, 32), data: (1496, 54) @ (54, 32) |-- (496, 482), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 478), data: False |-- (500, 7), data: (500, 29) @ (29, 7) |-- (250, 235), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 132 / 132 Time (Solver_compr_matrix_reshape): 0.020 Solver_block: 100 / 720 - Time: 0.989 Solver_block: 200 / 720 - Time: 0.881 Solver_block: 300 / 720 - Time: 0.879 Solver_block: 400 / 720 - Time: 0.884 Solver_block: 500 / 720 - Time: 0.885 Solver_block: 600 / 720 - Time: 0.876 Solver_block: 700 / 720 - Time: 0.881 Solver_block: 720 / 720 - Time: 0.301 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.741 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 396/396 Permutation basis: 39402/39402 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3358 Number of blocks in projector: 1596 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1496 Use submatrix version of eigh solver. (1) Block: 500 / 1496 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1000 / 1496 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1496 / 1496 (1) 482 eigenvectors found. (1) Complementary block size: 54 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1452 Use submatrix version of eigh solver. (1) Block: 500 / 1452 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1000 / 1452 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1452 / 1452 (1) 438 eigenvectors found. (1) Complementary block size: 54 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 410 Use standard eigh solver. Tree of FC basis block matrices: - (3358, 3306), data: False |-- (410, 402), data: True |-- (1452, 1430), data: False |-- (1452, 32), data: (1452, 54) @ (54, 32) |-- (452, 438), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 478), data: False |-- (500, 14), data: (500, 36) @ (36, 14) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1496, 1474), data: False |-- (1496, 32), data: (1496, 54) @ (54, 32) |-- (496, 482), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 478), data: False |-- (500, 7), data: (500, 29) @ (29, 7) |-- (250, 235), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:52:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:52:48]------------------------- 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 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 18.035941140692444 0.000000000000000 0.000000000000000 b -9.017970570346222 15.619583209000542 0.000000000000000 c 0.000000000000000 0.000000000000000 7.616084640000000 Atomic positions (fractional): 1 K 0.65891689005969 0.47656289211147 0.31223831319305 39.098 2 K 0.34108310994031 0.52343710788853 0.81223831319304 39.098 3 K 0.13402732113379 0.13402732113379 0.79299454594305 39.098 4 K 0.34108310994031 0.81764600205178 0.31223831319305 39.098 5 K 0.47656289211147 0.81764600205178 0.81223831319304 39.098 6 K 0.86597267886621 0.00000000000000 0.79299454594305 39.098 7 K 0.18235399794822 0.65891689005969 0.81223831319304 39.098 8 K 0.47656289211147 0.65891689005969 0.31223831319305 39.098 9 K 0.00000000000000 0.13402732113379 0.29299454594305 39.098 10 K 0.13402732113379 0.00000000000000 0.29299454594305 39.098 11 K 0.46949610567635 0.46949610567635 0.12052428932439 39.098 12 K 0.18235399794822 0.52343710788853 0.31223831319305 39.098 13 K 0.86597267886621 0.86597267886621 0.29299454594305 39.098 14 K 0.53050389432365 0.00000000000000 0.12052428932439 39.098 15 K 0.53050389432365 0.53050389432365 0.62052428932439 39.098 16 K 0.46949610567635 0.00000000000000 0.62052428932439 39.098 17 K 0.00000000000000 0.53050389432365 0.12052428932439 39.098 18 K 0.65891689005969 0.18235399794822 0.81223831319304 39.098 19 K 0.52343710788853 0.18235399794822 0.31223831319305 39.098 20 K 0.00000000000000 0.86597267886621 0.79299454594305 39.098 21 K 0.81764600205178 0.47656289211147 0.81223831319304 39.098 22 K 0.00000000000000 0.46949610567635 0.62052428932439 39.098 23 K 0.81764600205178 0.34108310994031 0.31223831319305 39.098 24 K 0.52343710788853 0.34108310994031 0.81223831319304 39.098 25 Sr 0.81052612483105 0.66991051073149 0.61868747751342 87.620 26 Sr 0.14061561409956 0.81052612483105 0.11868747751342 87.620 27 Sr 0.14061561409956 0.33008948926851 0.61868747751342 87.620 28 Sr 0.85938438590044 0.66991051073149 0.11868747751342 87.620 29 Sr 0.66991051073149 0.85938438590044 0.11868747751342 87.620 30 Sr 0.33008948926851 0.18947387516895 0.11868747751342 87.620 31 Sr 0.18947387516895 0.85938438590044 0.61868747751342 87.620 32 Sr 0.81052612483105 0.14061561409956 0.11868747751342 87.620 33 Sr 0.33008948926851 0.14061561409956 0.61868747751342 87.620 34 Sr 0.18947387516895 0.33008948926851 0.11868747751342 87.620 35 Sr 0.85938438590044 0.18947387516895 0.61868747751342 87.620 36 Sr 0.66991051073149 0.81052612483105 0.61868747751342 87.620 37 Sn 0.66830852722150 0.66830852722150 0.00016839776991 118.710 38 Sn 0.00000000000000 0.33169147277850 0.00016839776991 118.710 39 Sn 0.00000000000000 0.66830852722150 0.50016839776990 118.710 40 Sn 0.33169147277850 0.33169147277850 0.50016839776990 118.710 41 Sn 0.66830852722150 0.00000000000000 0.50016839776990 118.710 42 Sn 0.33169147277850 0.00000000000000 0.00016839776991 118.710 43 As 0.19428272579307 0.19428272579307 0.37981551331517 74.922 44 As 0.31773486233794 0.00000000000000 0.34687685437977 74.922 45 As 0.14437298196070 0.46242663762790 0.89400940892739 74.922 46 As 0.80571727420693 0.00000000000000 0.37981551331517 74.922 47 As 0.31805365566720 0.85562701803930 0.89400940892739 74.922 48 As 0.53757336237210 0.68194634433280 0.89400940892739 74.922 49 As 0.68226513766206 0.68226513766206 0.34687685437977 74.922 50 As 0.80571727420693 0.80571727420693 0.87981551331517 74.922 51 As 0.00000000000000 0.68226513766206 0.84687685437977 74.922 52 As 0.46242663762790 0.14437298196070 0.89400940892739 74.922 53 As 0.85562701803930 0.31805365566720 0.89400940892739 74.922 54 As 0.31805365566720 0.46242663762790 0.39400940892739 74.922 55 As 0.68194634433280 0.14437298196070 0.39400940892739 74.922 56 As 0.85562701803930 0.53757336237210 0.39400940892739 74.922 57 As 0.19428272579307 0.00000000000000 0.87981551331517 74.922 58 As 0.00000000000000 0.80571727420693 0.37981551331517 74.922 59 As 0.68226513766206 0.00000000000000 0.84687685437977 74.922 60 As 0.00000000000000 0.19428272579307 0.87981551331517 74.922 61 As 0.14437298196070 0.68194634433280 0.39400940892739 74.922 62 As 0.46242663762790 0.31805365566720 0.39400940892739 74.922 63 As 0.00000000000000 0.31773486233794 0.34687685437977 74.922 64 As 0.68194634433280 0.53757336237210 0.89400940892739 74.922 65 As 0.31773486233794 0.31773486233794 0.84687685437977 74.922 66 As 0.53757336237210 0.85562701803930 0.39400940892739 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.035941140692444 0.000000000000000 0.000000000000000 b -9.017970570346222 15.619583209000542 0.000000000000000 c 0.000000000000000 0.000000000000000 15.232169280000001 Atomic positions (fractional): 1 K 0.65891689005969 0.47656289211147 0.15611915659652 39.098 > 1 2 K 0.65891689005969 0.47656289211147 0.65611915659652 39.098 > 1 3 K 0.34108310994031 0.52343710788853 0.40611915659652 39.098 > 3 4 K 0.34108310994031 0.52343710788853 0.90611915659652 39.098 > 3 5 K 0.13402732113379 0.13402732113379 0.39649727297153 39.098 > 5 6 K 0.13402732113379 0.13402732113379 0.89649727297153 39.098 > 5 7 K 0.34108310994031 0.81764600205178 0.15611915659652 39.098 > 7 8 K 0.34108310994031 0.81764600205178 0.65611915659652 39.098 > 7 9 K 0.47656289211147 0.81764600205178 0.40611915659652 39.098 > 9 10 K 0.47656289211147 0.81764600205178 0.90611915659652 39.098 > 9 11 K 0.86597267886621 0.00000000000000 0.39649727297153 39.098 > 11 12 K 0.86597267886621 0.00000000000000 0.89649727297153 39.098 > 11 13 K 0.18235399794822 0.65891689005969 0.40611915659652 39.098 > 13 14 K 0.18235399794822 0.65891689005969 0.90611915659652 39.098 > 13 15 K 0.47656289211147 0.65891689005969 0.15611915659652 39.098 > 15 16 K 0.47656289211147 0.65891689005969 0.65611915659652 39.098 > 15 17 K 0.00000000000000 0.13402732113379 0.14649727297153 39.098 > 17 18 K 0.00000000000000 0.13402732113379 0.64649727297153 39.098 > 17 19 K 0.13402732113379 0.00000000000000 0.14649727297153 39.098 > 19 20 K 0.13402732113379 0.00000000000000 0.64649727297153 39.098 > 19 21 K 0.46949610567635 0.46949610567635 0.06026214466220 39.098 > 21 22 K 0.46949610567635 0.46949610567635 0.56026214466220 39.098 > 21 23 K 0.18235399794822 0.52343710788853 0.15611915659652 39.098 > 23 24 K 0.18235399794822 0.52343710788853 0.65611915659652 39.098 > 23 25 K 0.86597267886621 0.86597267886621 0.14649727297153 39.098 > 25 26 K 0.86597267886621 0.86597267886621 0.64649727297153 39.098 > 25 27 K 0.53050389432365 0.00000000000000 0.06026214466220 39.098 > 27 28 K 0.53050389432365 0.00000000000000 0.56026214466220 39.098 > 27 29 K 0.53050389432365 0.53050389432365 0.31026214466220 39.098 > 29 30 K 0.53050389432365 0.53050389432365 0.81026214466220 39.098 > 29 31 K 0.46949610567635 0.00000000000000 0.31026214466220 39.098 > 31 32 K 0.46949610567635 0.00000000000000 0.81026214466220 39.098 > 31 33 K 0.00000000000000 0.53050389432365 0.06026214466220 39.098 > 33 34 K 0.00000000000000 0.53050389432365 0.56026214466220 39.098 > 33 35 K 0.65891689005969 0.18235399794822 0.40611915659652 39.098 > 35 36 K 0.65891689005969 0.18235399794822 0.90611915659652 39.098 > 35 37 K 0.52343710788853 0.18235399794822 0.15611915659652 39.098 > 37 38 K 0.52343710788853 0.18235399794822 0.65611915659652 39.098 > 37 39 K 0.00000000000000 0.86597267886621 0.39649727297153 39.098 > 39 40 K 0.00000000000000 0.86597267886621 0.89649727297153 39.098 > 39 41 K 0.81764600205178 0.47656289211147 0.40611915659652 39.098 > 41 42 K 0.81764600205178 0.47656289211147 0.90611915659652 39.098 > 41 43 K 0.00000000000000 0.46949610567635 0.31026214466220 39.098 > 43 44 K 0.00000000000000 0.46949610567635 0.81026214466220 39.098 > 43 45 K 0.81764600205178 0.34108310994031 0.15611915659652 39.098 > 45 46 K 0.81764600205178 0.34108310994031 0.65611915659652 39.098 > 45 47 K 0.52343710788853 0.34108310994031 0.40611915659652 39.098 > 47 48 K 0.52343710788853 0.34108310994031 0.90611915659652 39.098 > 47 49 Sr 0.81052612483105 0.66991051073149 0.30934373875671 87.620 > 49 50 Sr 0.81052612483105 0.66991051073149 0.80934373875671 87.620 > 49 51 Sr 0.14061561409956 0.81052612483105 0.05934373875671 87.620 > 51 52 Sr 0.14061561409956 0.81052612483105 0.55934373875671 87.620 > 51 53 Sr 0.14061561409956 0.33008948926851 0.30934373875671 87.620 > 53 54 Sr 0.14061561409956 0.33008948926851 0.80934373875671 87.620 > 53 55 Sr 0.85938438590044 0.66991051073149 0.05934373875671 87.620 > 55 56 Sr 0.85938438590044 0.66991051073149 0.55934373875671 87.620 > 55 57 Sr 0.66991051073149 0.85938438590044 0.05934373875671 87.620 > 57 58 Sr 0.66991051073149 0.85938438590044 0.55934373875671 87.620 > 57 59 Sr 0.33008948926851 0.18947387516895 0.05934373875671 87.620 > 59 60 Sr 0.33008948926851 0.18947387516895 0.55934373875671 87.620 > 59 61 Sr 0.18947387516895 0.85938438590044 0.30934373875671 87.620 > 61 62 Sr 0.18947387516895 0.85938438590044 0.80934373875671 87.620 > 61 63 Sr 0.81052612483105 0.14061561409956 0.05934373875671 87.620 > 63 64 Sr 0.81052612483105 0.14061561409956 0.55934373875671 87.620 > 63 65 Sr 0.33008948926851 0.14061561409956 0.30934373875671 87.620 > 65 66 Sr 0.33008948926851 0.14061561409956 0.80934373875671 87.620 > 65 67 Sr 0.18947387516895 0.33008948926851 0.05934373875671 87.620 > 67 68 Sr 0.18947387516895 0.33008948926851 0.55934373875671 87.620 > 67 69 Sr 0.85938438590044 0.18947387516895 0.30934373875671 87.620 > 69 70 Sr 0.85938438590044 0.18947387516895 0.80934373875671 87.620 > 69 71 Sr 0.66991051073149 0.81052612483105 0.30934373875671 87.620 > 71 72 Sr 0.66991051073149 0.81052612483105 0.80934373875671 87.620 > 71 73 Sn 0.66830852722150 0.66830852722150 0.00008419888495 118.710 > 73 74 Sn 0.66830852722150 0.66830852722150 0.50008419888495 118.710 > 73 75 Sn 0.00000000000000 0.33169147277850 0.00008419888495 118.710 > 75 76 Sn 0.00000000000000 0.33169147277850 0.50008419888495 118.710 > 75 77 Sn 0.00000000000000 0.66830852722150 0.25008419888495 118.710 > 77 78 Sn 0.00000000000000 0.66830852722150 0.75008419888495 118.710 > 77 79 Sn 0.33169147277850 0.33169147277850 0.25008419888495 118.710 > 79 80 Sn 0.33169147277850 0.33169147277850 0.75008419888495 118.710 > 79 81 Sn 0.66830852722150 0.00000000000000 0.25008419888495 118.710 > 81 82 Sn 0.66830852722150 0.00000000000000 0.75008419888495 118.710 > 81 83 Sn 0.33169147277850 0.00000000000000 0.00008419888495 118.710 > 83 84 Sn 0.33169147277850 0.00000000000000 0.50008419888495 118.710 > 83 85 As 0.19428272579307 0.19428272579307 0.18990775665758 74.922 > 85 86 As 0.19428272579307 0.19428272579307 0.68990775665758 74.922 > 85 87 As 0.31773486233794 0.00000000000000 0.17343842718989 74.922 > 87 88 As 0.31773486233794 0.00000000000000 0.67343842718989 74.922 > 87 89 As 0.14437298196070 0.46242663762790 0.44700470446370 74.922 > 89 90 As 0.14437298196070 0.46242663762790 0.94700470446370 74.922 > 89 91 As 0.80571727420693 0.00000000000000 0.18990775665758 74.922 > 91 92 As 0.80571727420693 0.00000000000000 0.68990775665758 74.922 > 91 93 As 0.31805365566720 0.85562701803930 0.44700470446370 74.922 > 93 94 As 0.31805365566720 0.85562701803930 0.94700470446370 74.922 > 93 95 As 0.53757336237210 0.68194634433280 0.44700470446370 74.922 > 95 96 As 0.53757336237210 0.68194634433280 0.94700470446370 74.922 > 95 97 As 0.68226513766206 0.68226513766206 0.17343842718989 74.922 > 97 98 As 0.68226513766206 0.68226513766206 0.67343842718989 74.922 > 97 99 As 0.80571727420693 0.80571727420693 0.43990775665758 74.922 > 99 100 As 0.80571727420693 0.80571727420693 0.93990775665758 74.922 > 99 101 As 0.00000000000000 0.68226513766206 0.42343842718989 74.922 > 101 102 As 0.00000000000000 0.68226513766206 0.92343842718989 74.922 > 101 103 As 0.46242663762790 0.14437298196070 0.44700470446370 74.922 > 103 104 As 0.46242663762790 0.14437298196070 0.94700470446370 74.922 > 103 105 As 0.85562701803930 0.31805365566720 0.44700470446370 74.922 > 105 106 As 0.85562701803930 0.31805365566720 0.94700470446370 74.922 > 105 107 As 0.31805365566720 0.46242663762790 0.19700470446370 74.922 > 107 108 As 0.31805365566720 0.46242663762790 0.69700470446370 74.922 > 107 109 As 0.68194634433280 0.14437298196070 0.19700470446370 74.922 > 109 110 As 0.68194634433280 0.14437298196070 0.69700470446370 74.922 > 109 111 As 0.85562701803930 0.53757336237210 0.19700470446370 74.922 > 111 112 As 0.85562701803930 0.53757336237210 0.69700470446370 74.922 > 111 113 As 0.19428272579307 0.00000000000000 0.43990775665758 74.922 > 113 114 As 0.19428272579307 0.00000000000000 0.93990775665758 74.922 > 113 115 As 0.00000000000000 0.80571727420693 0.18990775665758 74.922 > 115 116 As 0.00000000000000 0.80571727420693 0.68990775665758 74.922 > 115 117 As 0.68226513766206 0.00000000000000 0.42343842718989 74.922 > 117 118 As 0.68226513766206 0.00000000000000 0.92343842718989 74.922 > 117 119 As 0.00000000000000 0.19428272579307 0.43990775665758 74.922 > 119 120 As 0.00000000000000 0.19428272579307 0.93990775665758 74.922 > 119 121 As 0.14437298196070 0.68194634433280 0.19700470446370 74.922 > 121 122 As 0.14437298196070 0.68194634433280 0.69700470446370 74.922 > 121 123 As 0.46242663762790 0.31805365566720 0.19700470446370 74.922 > 123 124 As 0.46242663762790 0.31805365566720 0.69700470446370 74.922 > 123 125 As 0.00000000000000 0.31773486233794 0.17343842718989 74.922 > 125 126 As 0.00000000000000 0.31773486233794 0.67343842718989 74.922 > 125 127 As 0.68194634433280 0.53757336237210 0.44700470446370 74.922 > 127 128 As 0.68194634433280 0.53757336237210 0.94700470446370 74.922 > 127 129 As 0.31773486233794 0.31773486233794 0.42343842718989 74.922 > 129 130 As 0.31773486233794 0.31773486233794 0.92343842718989 74.922 > 129 131 As 0.53757336237210 0.85562701803930 0.19700470446370 74.922 > 131 132 As 0.53757336237210 0.85562701803930 0.69700470446370 74.922 > 131 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2127744 0.0000000 0.0000000 0.0000000 9.2127744 0.0000000 0.0000000 0.0000000 18.7758777 -------------------------- Born effective charges -------------------------- 1 K 1.1657827 0.3829046 -0.0153418 0.3371680 1.2615662 -0.0487998 0.0596752 -0.1336394 0.9637784 2 K 1.1657827 0.3829046 0.0153418 0.3371680 1.2615662 0.0487998 -0.0596752 0.1336394 0.9637784 3 K 1.0187159 -0.1145562 0.0046033 -0.1145562 0.8864378 0.0079731 -0.0168292 -0.0291490 0.9193965 4 K 1.5494209 0.1156744 0.0499328 0.1614110 0.8779280 -0.0111135 0.0858976 -0.1184999 0.9637784 5 K 1.5494209 -0.1156744 -0.0499328 -0.1614110 0.8779280 -0.0111135 -0.0858976 -0.1184999 0.9637784 6 K 0.8202988 -0.0000000 -0.0092066 -0.0000000 1.0848549 0.0000000 0.0336583 0.0000000 0.9193965 7 K 0.9258197 -0.1986253 0.0345910 -0.2443619 1.5015292 -0.0376863 0.1455727 -0.0151395 0.9637784 8 K 0.9258197 0.1986253 -0.0345910 0.2443619 1.5015292 -0.0376863 -0.1455727 -0.0151395 0.9637784 9 K 1.0187159 0.1145562 -0.0046033 0.1145562 0.8864378 0.0079731 0.0168292 -0.0291490 0.9193965 10 K 0.8202988 -0.0000000 0.0092066 -0.0000000 1.0848549 0.0000000 -0.0336583 -0.0000000 0.9193965 11 K 0.7629975 0.6056283 -0.1432614 0.6056283 1.4623168 -0.2481360 -0.0264049 -0.0457346 1.0925752 12 K 1.1657827 -0.3829046 -0.0153418 -0.3371680 1.2615662 0.0487998 0.0596752 0.1336394 0.9637784 13 K 1.0187159 -0.1145562 -0.0046033 -0.1145562 0.8864378 -0.0079731 0.0168292 0.0291490 0.9193965 14 K 1.8119764 0.0000000 0.2865228 -0.0000000 0.4133379 0.0000000 0.0528097 0.0000000 1.0925752 15 K 0.7629975 0.6056283 0.1432614 0.6056283 1.4623168 0.2481360 0.0264049 0.0457346 1.0925752 16 K 1.8119764 0.0000000 -0.2865228 -0.0000000 0.4133379 0.0000000 -0.0528097 -0.0000000 1.0925752 17 K 0.7629975 -0.6056283 -0.1432614 -0.6056283 1.4623168 0.2481360 -0.0264049 0.0457346 1.0925752 18 K 1.5494209 0.1156744 -0.0499328 0.1614110 0.8779280 0.0111135 -0.0858976 0.1184999 0.9637784 19 K 1.5494209 -0.1156744 0.0499328 -0.1614110 0.8779280 0.0111135 0.0858976 0.1184999 0.9637784 20 K 1.0187159 0.1145562 0.0046033 0.1145562 0.8864378 -0.0079731 -0.0168292 0.0291490 0.9193965 21 K 1.1657827 -0.3829046 0.0153418 -0.3371680 1.2615662 -0.0487998 -0.0596752 -0.1336394 0.9637784 22 K 0.7629975 -0.6056283 0.1432614 -0.6056283 1.4623168 -0.2481360 0.0264049 -0.0457346 1.0925752 23 K 0.9258197 -0.1986253 -0.0345910 -0.2443619 1.5015292 0.0376863 -0.1455727 0.0151395 0.9637784 24 K 0.9258197 0.1986253 0.0345910 0.2443619 1.5015292 0.0376863 0.1455727 0.0151395 0.9637784 25 Sr 2.7427574 -0.1010801 -0.7131135 -0.0633460 0.6217273 -0.0309044 -0.0735749 -0.1219685 2.9128486 26 Sr 1.2231834 0.9406725 -0.3297928 0.9784066 2.1413013 -0.6330266 0.0688404 -0.1247020 2.9128486 27 Sr 2.7427574 0.1010801 -0.7131135 0.0633460 0.6217273 0.0309044 -0.0735749 0.1219685 2.9128486 28 Sr 2.7427574 0.1010801 0.7131135 0.0633460 0.6217273 -0.0309044 0.0735749 -0.1219685 2.9128486 29 Sr 1.0807862 -0.8961935 -0.3833207 -0.8584594 2.2836985 0.6021222 -0.1424153 0.0027335 2.9128486 30 Sr 1.2231834 -0.9406725 -0.3297928 -0.9784066 2.1413013 0.6330266 0.0688404 0.1247020 2.9128486 31 Sr 1.0807862 0.8961935 0.3833207 0.8584594 2.2836985 0.6021222 0.1424153 0.0027335 2.9128486 32 Sr 1.0807862 0.8961935 -0.3833207 0.8584594 2.2836985 -0.6021222 -0.1424153 -0.0027335 2.9128486 33 Sr 1.0807862 -0.8961935 0.3833207 -0.8584594 2.2836985 -0.6021222 0.1424153 -0.0027335 2.9128486 34 Sr 2.7427574 -0.1010801 0.7131135 -0.0633460 0.6217273 0.0309044 0.0735749 0.1219685 2.9128486 35 Sr 1.2231834 0.9406725 0.3297928 0.9784066 2.1413013 0.6330266 -0.0688404 0.1247020 2.9128486 36 Sr 1.2231834 -0.9406725 0.3297928 -0.9784066 2.1413013 -0.6330266 -0.0688404 -0.1247020 2.9128486 37 Sn 1.6529156 -0.1960701 0.1085641 -0.1960701 1.4265134 0.1880386 -0.1289859 -0.2234102 1.5777218 38 Sn 1.6529156 0.1960701 0.1085641 0.1960701 1.4265134 -0.1880386 -0.1289859 0.2234102 1.5777218 39 Sn 1.6529156 0.1960701 -0.1085641 0.1960701 1.4265134 0.1880386 0.1289859 -0.2234102 1.5777218 40 Sn 1.6529156 -0.1960701 -0.1085641 -0.1960701 1.4265134 -0.1880386 0.1289859 0.2234102 1.5777218 41 Sn 1.3133123 -0.0000000 0.2171283 -0.0000000 1.7661167 0.0000000 -0.2579719 -0.0000000 1.5777218 42 Sn 1.3133123 -0.0000000 -0.2171283 -0.0000000 1.7661167 0.0000000 0.2579719 0.0000000 1.5777218 43 As -2.3075647 -0.1926652 -0.1738890 -0.1926652 -2.5300354 -0.3011845 -0.1730499 -0.2997313 -2.8050293 44 As -1.6613783 0.0000000 0.1042917 -0.0000000 -2.2652573 0.0000000 0.3615279 0.0000000 -3.8840357 45 As -2.2509259 -0.1375496 0.2253315 -0.3927814 -2.7637384 0.3497945 0.2900154 0.1825514 -2.3269412 46 As -2.6412707 -0.0000000 0.3477779 -0.0000000 -2.1963294 0.0000000 0.3460998 0.0000000 -2.8050293 47 As -2.4058952 0.4822530 0.1902651 0.2270212 -2.6087691 -0.3700400 0.0130865 -0.3424364 -2.3269412 48 As -2.8651754 0.0381443 -0.4155966 -0.2170875 -2.1494889 0.0202456 -0.3031019 0.1598850 -2.3269412 49 As -2.1142876 0.2614873 -0.0521458 0.2614873 -1.8123481 -0.0903192 -0.1807639 -0.3130923 -3.8840357 50 As -2.3075647 -0.1926652 0.1738890 -0.1926652 -2.5300354 0.3011845 0.1730499 0.2997313 -2.8050293 51 As -2.1142876 -0.2614873 0.0521458 -0.2614873 -1.8123481 -0.0903192 0.1807639 -0.3130923 -3.8840357 52 As -2.4058952 -0.4822530 0.1902651 -0.2270212 -2.6087691 0.3700400 0.0130865 0.3424364 -2.3269412 53 As -2.8651754 -0.0381443 -0.4155966 0.2170875 -2.1494889 -0.0202456 -0.3031019 -0.1598850 -2.3269412 54 As -2.2509259 0.1375496 -0.2253315 0.3927814 -2.7637384 0.3497945 -0.2900154 0.1825514 -2.3269412 55 As -2.4058952 0.4822530 -0.1902651 0.2270212 -2.6087691 0.3700400 -0.0130865 0.3424364 -2.3269412 56 As -2.2509259 -0.1375496 -0.2253315 -0.3927814 -2.7637384 -0.3497945 -0.2900154 -0.1825514 -2.3269412 57 As -2.6412707 -0.0000000 -0.3477779 -0.0000000 -2.1963294 0.0000000 -0.3460998 -0.0000000 -2.8050293 58 As -2.3075647 0.1926652 -0.1738890 0.1926652 -2.5300354 0.3011845 -0.1730499 0.2997313 -2.8050293 59 As -1.6613783 0.0000000 -0.1042917 -0.0000000 -2.2652573 0.0000000 -0.3615279 -0.0000000 -3.8840357 60 As -2.3075647 0.1926652 0.1738890 0.1926652 -2.5300354 -0.3011845 0.1730499 -0.2997313 -2.8050293 61 As -2.8651754 -0.0381443 0.4155966 0.2170875 -2.1494889 0.0202456 0.3031019 0.1598850 -2.3269412 62 As -2.8651754 0.0381443 0.4155966 -0.2170875 -2.1494889 -0.0202456 0.3031019 -0.1598850 -2.3269412 63 As -2.1142876 -0.2614873 -0.0521458 -0.2614873 -1.8123481 0.0903192 -0.1807639 0.3130923 -3.8840357 64 As -2.2509259 0.1375496 0.2253315 0.3927814 -2.7637384 -0.3497945 0.2900154 -0.1825514 -2.3269412 65 As -2.1142876 0.2614873 0.0521458 0.2614873 -1.8123481 0.0903192 0.1807639 0.3130923 -3.8840357 66 As -2.4058952 -0.4822530 -0.1902651 -0.2270212 -2.6087691 -0.3700400 -0.0130865 -0.3424364 -2.3269412 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 87, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:53:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:53:34]------------------------- 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 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 18.035941140692444 0.000000000000000 0.000000000000000 b -9.017970570346222 15.619583209000542 0.000000000000000 c 0.000000000000000 0.000000000000000 7.616084640000000 Atomic positions (fractional): 1 K 0.65891689005969 0.47656289211147 0.31223831319305 39.098 2 K 0.34108310994031 0.52343710788853 0.81223831319304 39.098 3 K 0.13402732113379 0.13402732113379 0.79299454594305 39.098 4 K 0.34108310994031 0.81764600205178 0.31223831319305 39.098 5 K 0.47656289211147 0.81764600205178 0.81223831319304 39.098 6 K 0.86597267886621 0.00000000000000 0.79299454594305 39.098 7 K 0.18235399794822 0.65891689005969 0.81223831319304 39.098 8 K 0.47656289211147 0.65891689005969 0.31223831319305 39.098 9 K 0.00000000000000 0.13402732113379 0.29299454594305 39.098 10 K 0.13402732113379 0.00000000000000 0.29299454594305 39.098 11 K 0.46949610567635 0.46949610567635 0.12052428932439 39.098 12 K 0.18235399794822 0.52343710788853 0.31223831319305 39.098 13 K 0.86597267886621 0.86597267886621 0.29299454594305 39.098 14 K 0.53050389432365 0.00000000000000 0.12052428932439 39.098 15 K 0.53050389432365 0.53050389432365 0.62052428932439 39.098 16 K 0.46949610567635 0.00000000000000 0.62052428932439 39.098 17 K 0.00000000000000 0.53050389432365 0.12052428932439 39.098 18 K 0.65891689005969 0.18235399794822 0.81223831319304 39.098 19 K 0.52343710788853 0.18235399794822 0.31223831319305 39.098 20 K 0.00000000000000 0.86597267886621 0.79299454594305 39.098 21 K 0.81764600205178 0.47656289211147 0.81223831319304 39.098 22 K 0.00000000000000 0.46949610567635 0.62052428932439 39.098 23 K 0.81764600205178 0.34108310994031 0.31223831319305 39.098 24 K 0.52343710788853 0.34108310994031 0.81223831319304 39.098 25 Sr 0.81052612483105 0.66991051073149 0.61868747751342 87.620 26 Sr 0.14061561409956 0.81052612483105 0.11868747751342 87.620 27 Sr 0.14061561409956 0.33008948926851 0.61868747751342 87.620 28 Sr 0.85938438590044 0.66991051073149 0.11868747751342 87.620 29 Sr 0.66991051073149 0.85938438590044 0.11868747751342 87.620 30 Sr 0.33008948926851 0.18947387516895 0.11868747751342 87.620 31 Sr 0.18947387516895 0.85938438590044 0.61868747751342 87.620 32 Sr 0.81052612483105 0.14061561409956 0.11868747751342 87.620 33 Sr 0.33008948926851 0.14061561409956 0.61868747751342 87.620 34 Sr 0.18947387516895 0.33008948926851 0.11868747751342 87.620 35 Sr 0.85938438590044 0.18947387516895 0.61868747751342 87.620 36 Sr 0.66991051073149 0.81052612483105 0.61868747751342 87.620 37 Sn 0.66830852722150 0.66830852722150 0.00016839776991 118.710 38 Sn 0.00000000000000 0.33169147277850 0.00016839776991 118.710 39 Sn 0.00000000000000 0.66830852722150 0.50016839776990 118.710 40 Sn 0.33169147277850 0.33169147277850 0.50016839776990 118.710 41 Sn 0.66830852722150 0.00000000000000 0.50016839776990 118.710 42 Sn 0.33169147277850 0.00000000000000 0.00016839776991 118.710 43 As 0.19428272579307 0.19428272579307 0.37981551331517 74.922 44 As 0.31773486233794 0.00000000000000 0.34687685437977 74.922 45 As 0.14437298196070 0.46242663762790 0.89400940892739 74.922 46 As 0.80571727420693 0.00000000000000 0.37981551331517 74.922 47 As 0.31805365566720 0.85562701803930 0.89400940892739 74.922 48 As 0.53757336237210 0.68194634433280 0.89400940892739 74.922 49 As 0.68226513766206 0.68226513766206 0.34687685437977 74.922 50 As 0.80571727420693 0.80571727420693 0.87981551331517 74.922 51 As 0.00000000000000 0.68226513766206 0.84687685437977 74.922 52 As 0.46242663762790 0.14437298196070 0.89400940892739 74.922 53 As 0.85562701803930 0.31805365566720 0.89400940892739 74.922 54 As 0.31805365566720 0.46242663762790 0.39400940892739 74.922 55 As 0.68194634433280 0.14437298196070 0.39400940892739 74.922 56 As 0.85562701803930 0.53757336237210 0.39400940892739 74.922 57 As 0.19428272579307 0.00000000000000 0.87981551331517 74.922 58 As 0.00000000000000 0.80571727420693 0.37981551331517 74.922 59 As 0.68226513766206 0.00000000000000 0.84687685437977 74.922 60 As 0.00000000000000 0.19428272579307 0.87981551331517 74.922 61 As 0.14437298196070 0.68194634433280 0.39400940892739 74.922 62 As 0.46242663762790 0.31805365566720 0.39400940892739 74.922 63 As 0.00000000000000 0.31773486233794 0.34687685437977 74.922 64 As 0.68194634433280 0.53757336237210 0.89400940892739 74.922 65 As 0.31773486233794 0.31773486233794 0.84687685437977 74.922 66 As 0.53757336237210 0.85562701803930 0.39400940892739 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.035941140692444 0.000000000000000 0.000000000000000 b -9.017970570346222 15.619583209000542 0.000000000000000 c 0.000000000000000 0.000000000000000 15.232169280000001 Atomic positions (fractional): 1 K 0.65891689005969 0.47656289211147 0.15611915659652 39.098 > 1 2 K 0.65891689005969 0.47656289211147 0.65611915659652 39.098 > 1 3 K 0.34108310994031 0.52343710788853 0.40611915659652 39.098 > 3 4 K 0.34108310994031 0.52343710788853 0.90611915659652 39.098 > 3 5 K 0.13402732113379 0.13402732113379 0.39649727297153 39.098 > 5 6 K 0.13402732113379 0.13402732113379 0.89649727297153 39.098 > 5 7 K 0.34108310994031 0.81764600205178 0.15611915659652 39.098 > 7 8 K 0.34108310994031 0.81764600205178 0.65611915659652 39.098 > 7 9 K 0.47656289211147 0.81764600205178 0.40611915659652 39.098 > 9 10 K 0.47656289211147 0.81764600205178 0.90611915659652 39.098 > 9 11 K 0.86597267886621 0.00000000000000 0.39649727297153 39.098 > 11 12 K 0.86597267886621 0.00000000000000 0.89649727297153 39.098 > 11 13 K 0.18235399794822 0.65891689005969 0.40611915659652 39.098 > 13 14 K 0.18235399794822 0.65891689005969 0.90611915659652 39.098 > 13 15 K 0.47656289211147 0.65891689005969 0.15611915659652 39.098 > 15 16 K 0.47656289211147 0.65891689005969 0.65611915659652 39.098 > 15 17 K 0.00000000000000 0.13402732113379 0.14649727297153 39.098 > 17 18 K 0.00000000000000 0.13402732113379 0.64649727297153 39.098 > 17 19 K 0.13402732113379 0.00000000000000 0.14649727297153 39.098 > 19 20 K 0.13402732113379 0.00000000000000 0.64649727297153 39.098 > 19 21 K 0.46949610567635 0.46949610567635 0.06026214466220 39.098 > 21 22 K 0.46949610567635 0.46949610567635 0.56026214466220 39.098 > 21 23 K 0.18235399794822 0.52343710788853 0.15611915659652 39.098 > 23 24 K 0.18235399794822 0.52343710788853 0.65611915659652 39.098 > 23 25 K 0.86597267886621 0.86597267886621 0.14649727297153 39.098 > 25 26 K 0.86597267886621 0.86597267886621 0.64649727297153 39.098 > 25 27 K 0.53050389432365 0.00000000000000 0.06026214466220 39.098 > 27 28 K 0.53050389432365 0.00000000000000 0.56026214466220 39.098 > 27 29 K 0.53050389432365 0.53050389432365 0.31026214466220 39.098 > 29 30 K 0.53050389432365 0.53050389432365 0.81026214466220 39.098 > 29 31 K 0.46949610567635 0.00000000000000 0.31026214466220 39.098 > 31 32 K 0.46949610567635 0.00000000000000 0.81026214466220 39.098 > 31 33 K 0.00000000000000 0.53050389432365 0.06026214466220 39.098 > 33 34 K 0.00000000000000 0.53050389432365 0.56026214466220 39.098 > 33 35 K 0.65891689005969 0.18235399794822 0.40611915659652 39.098 > 35 36 K 0.65891689005969 0.18235399794822 0.90611915659652 39.098 > 35 37 K 0.52343710788853 0.18235399794822 0.15611915659652 39.098 > 37 38 K 0.52343710788853 0.18235399794822 0.65611915659652 39.098 > 37 39 K 0.00000000000000 0.86597267886621 0.39649727297153 39.098 > 39 40 K 0.00000000000000 0.86597267886621 0.89649727297153 39.098 > 39 41 K 0.81764600205178 0.47656289211147 0.40611915659652 39.098 > 41 42 K 0.81764600205178 0.47656289211147 0.90611915659652 39.098 > 41 43 K 0.00000000000000 0.46949610567635 0.31026214466220 39.098 > 43 44 K 0.00000000000000 0.46949610567635 0.81026214466220 39.098 > 43 45 K 0.81764600205178 0.34108310994031 0.15611915659652 39.098 > 45 46 K 0.81764600205178 0.34108310994031 0.65611915659652 39.098 > 45 47 K 0.52343710788853 0.34108310994031 0.40611915659652 39.098 > 47 48 K 0.52343710788853 0.34108310994031 0.90611915659652 39.098 > 47 49 Sr 0.81052612483105 0.66991051073149 0.30934373875671 87.620 > 49 50 Sr 0.81052612483105 0.66991051073149 0.80934373875671 87.620 > 49 51 Sr 0.14061561409956 0.81052612483105 0.05934373875671 87.620 > 51 52 Sr 0.14061561409956 0.81052612483105 0.55934373875671 87.620 > 51 53 Sr 0.14061561409956 0.33008948926851 0.30934373875671 87.620 > 53 54 Sr 0.14061561409956 0.33008948926851 0.80934373875671 87.620 > 53 55 Sr 0.85938438590044 0.66991051073149 0.05934373875671 87.620 > 55 56 Sr 0.85938438590044 0.66991051073149 0.55934373875671 87.620 > 55 57 Sr 0.66991051073149 0.85938438590044 0.05934373875671 87.620 > 57 58 Sr 0.66991051073149 0.85938438590044 0.55934373875671 87.620 > 57 59 Sr 0.33008948926851 0.18947387516895 0.05934373875671 87.620 > 59 60 Sr 0.33008948926851 0.18947387516895 0.55934373875671 87.620 > 59 61 Sr 0.18947387516895 0.85938438590044 0.30934373875671 87.620 > 61 62 Sr 0.18947387516895 0.85938438590044 0.80934373875671 87.620 > 61 63 Sr 0.81052612483105 0.14061561409956 0.05934373875671 87.620 > 63 64 Sr 0.81052612483105 0.14061561409956 0.55934373875671 87.620 > 63 65 Sr 0.33008948926851 0.14061561409956 0.30934373875671 87.620 > 65 66 Sr 0.33008948926851 0.14061561409956 0.80934373875671 87.620 > 65 67 Sr 0.18947387516895 0.33008948926851 0.05934373875671 87.620 > 67 68 Sr 0.18947387516895 0.33008948926851 0.55934373875671 87.620 > 67 69 Sr 0.85938438590044 0.18947387516895 0.30934373875671 87.620 > 69 70 Sr 0.85938438590044 0.18947387516895 0.80934373875671 87.620 > 69 71 Sr 0.66991051073149 0.81052612483105 0.30934373875671 87.620 > 71 72 Sr 0.66991051073149 0.81052612483105 0.80934373875671 87.620 > 71 73 Sn 0.66830852722150 0.66830852722150 0.00008419888495 118.710 > 73 74 Sn 0.66830852722150 0.66830852722150 0.50008419888495 118.710 > 73 75 Sn 0.00000000000000 0.33169147277850 0.00008419888495 118.710 > 75 76 Sn 0.00000000000000 0.33169147277850 0.50008419888495 118.710 > 75 77 Sn 0.00000000000000 0.66830852722150 0.25008419888495 118.710 > 77 78 Sn 0.00000000000000 0.66830852722150 0.75008419888495 118.710 > 77 79 Sn 0.33169147277850 0.33169147277850 0.25008419888495 118.710 > 79 80 Sn 0.33169147277850 0.33169147277850 0.75008419888495 118.710 > 79 81 Sn 0.66830852722150 0.00000000000000 0.25008419888495 118.710 > 81 82 Sn 0.66830852722150 0.00000000000000 0.75008419888495 118.710 > 81 83 Sn 0.33169147277850 0.00000000000000 0.00008419888495 118.710 > 83 84 Sn 0.33169147277850 0.00000000000000 0.50008419888495 118.710 > 83 85 As 0.19428272579307 0.19428272579307 0.18990775665758 74.922 > 85 86 As 0.19428272579307 0.19428272579307 0.68990775665758 74.922 > 85 87 As 0.31773486233794 0.00000000000000 0.17343842718989 74.922 > 87 88 As 0.31773486233794 0.00000000000000 0.67343842718989 74.922 > 87 89 As 0.14437298196070 0.46242663762790 0.44700470446370 74.922 > 89 90 As 0.14437298196070 0.46242663762790 0.94700470446370 74.922 > 89 91 As 0.80571727420693 0.00000000000000 0.18990775665758 74.922 > 91 92 As 0.80571727420693 0.00000000000000 0.68990775665758 74.922 > 91 93 As 0.31805365566720 0.85562701803930 0.44700470446370 74.922 > 93 94 As 0.31805365566720 0.85562701803930 0.94700470446370 74.922 > 93 95 As 0.53757336237210 0.68194634433280 0.44700470446370 74.922 > 95 96 As 0.53757336237210 0.68194634433280 0.94700470446370 74.922 > 95 97 As 0.68226513766206 0.68226513766206 0.17343842718989 74.922 > 97 98 As 0.68226513766206 0.68226513766206 0.67343842718989 74.922 > 97 99 As 0.80571727420693 0.80571727420693 0.43990775665758 74.922 > 99 100 As 0.80571727420693 0.80571727420693 0.93990775665758 74.922 > 99 101 As 0.00000000000000 0.68226513766206 0.42343842718989 74.922 > 101 102 As 0.00000000000000 0.68226513766206 0.92343842718989 74.922 > 101 103 As 0.46242663762790 0.14437298196070 0.44700470446370 74.922 > 103 104 As 0.46242663762790 0.14437298196070 0.94700470446370 74.922 > 103 105 As 0.85562701803930 0.31805365566720 0.44700470446370 74.922 > 105 106 As 0.85562701803930 0.31805365566720 0.94700470446370 74.922 > 105 107 As 0.31805365566720 0.46242663762790 0.19700470446370 74.922 > 107 108 As 0.31805365566720 0.46242663762790 0.69700470446370 74.922 > 107 109 As 0.68194634433280 0.14437298196070 0.19700470446370 74.922 > 109 110 As 0.68194634433280 0.14437298196070 0.69700470446370 74.922 > 109 111 As 0.85562701803930 0.53757336237210 0.19700470446370 74.922 > 111 112 As 0.85562701803930 0.53757336237210 0.69700470446370 74.922 > 111 113 As 0.19428272579307 0.00000000000000 0.43990775665758 74.922 > 113 114 As 0.19428272579307 0.00000000000000 0.93990775665758 74.922 > 113 115 As 0.00000000000000 0.80571727420693 0.18990775665758 74.922 > 115 116 As 0.00000000000000 0.80571727420693 0.68990775665758 74.922 > 115 117 As 0.68226513766206 0.00000000000000 0.42343842718989 74.922 > 117 118 As 0.68226513766206 0.00000000000000 0.92343842718989 74.922 > 117 119 As 0.00000000000000 0.19428272579307 0.43990775665758 74.922 > 119 120 As 0.00000000000000 0.19428272579307 0.93990775665758 74.922 > 119 121 As 0.14437298196070 0.68194634433280 0.19700470446370 74.922 > 121 122 As 0.14437298196070 0.68194634433280 0.69700470446370 74.922 > 121 123 As 0.46242663762790 0.31805365566720 0.19700470446370 74.922 > 123 124 As 0.46242663762790 0.31805365566720 0.69700470446370 74.922 > 123 125 As 0.00000000000000 0.31773486233794 0.17343842718989 74.922 > 125 126 As 0.00000000000000 0.31773486233794 0.67343842718989 74.922 > 125 127 As 0.68194634433280 0.53757336237210 0.44700470446370 74.922 > 127 128 As 0.68194634433280 0.53757336237210 0.94700470446370 74.922 > 127 129 As 0.31773486233794 0.31773486233794 0.42343842718989 74.922 > 129 130 As 0.31773486233794 0.31773486233794 0.92343842718989 74.922 > 129 131 As 0.53757336237210 0.85562701803930 0.19700470446370 74.922 > 131 132 As 0.53757336237210 0.85562701803930 0.69700470446370 74.922 > 131 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.2127744 0.0000000 0.0000000 0.0000000 9.2127744 0.0000000 0.0000000 0.0000000 18.7758777 -------------------------- Born effective charges -------------------------- 1 K 1.1657827 0.3829046 -0.0153418 0.3371680 1.2615662 -0.0487998 0.0596752 -0.1336394 0.9637784 2 K 1.1657827 0.3829046 0.0153418 0.3371680 1.2615662 0.0487998 -0.0596752 0.1336394 0.9637784 3 K 1.0187159 -0.1145562 0.0046033 -0.1145562 0.8864378 0.0079731 -0.0168292 -0.0291490 0.9193965 4 K 1.5494209 0.1156744 0.0499328 0.1614110 0.8779280 -0.0111135 0.0858976 -0.1184999 0.9637784 5 K 1.5494209 -0.1156744 -0.0499328 -0.1614110 0.8779280 -0.0111135 -0.0858976 -0.1184999 0.9637784 6 K 0.8202988 -0.0000000 -0.0092066 -0.0000000 1.0848549 0.0000000 0.0336583 0.0000000 0.9193965 7 K 0.9258197 -0.1986253 0.0345910 -0.2443619 1.5015292 -0.0376863 0.1455727 -0.0151395 0.9637784 8 K 0.9258197 0.1986253 -0.0345910 0.2443619 1.5015292 -0.0376863 -0.1455727 -0.0151395 0.9637784 9 K 1.0187159 0.1145562 -0.0046033 0.1145562 0.8864378 0.0079731 0.0168292 -0.0291490 0.9193965 10 K 0.8202988 -0.0000000 0.0092066 -0.0000000 1.0848549 0.0000000 -0.0336583 -0.0000000 0.9193965 11 K 0.7629975 0.6056283 -0.1432614 0.6056283 1.4623168 -0.2481360 -0.0264049 -0.0457346 1.0925752 12 K 1.1657827 -0.3829046 -0.0153418 -0.3371680 1.2615662 0.0487998 0.0596752 0.1336394 0.9637784 13 K 1.0187159 -0.1145562 -0.0046033 -0.1145562 0.8864378 -0.0079731 0.0168292 0.0291490 0.9193965 14 K 1.8119764 0.0000000 0.2865228 -0.0000000 0.4133379 0.0000000 0.0528097 0.0000000 1.0925752 15 K 0.7629975 0.6056283 0.1432614 0.6056283 1.4623168 0.2481360 0.0264049 0.0457346 1.0925752 16 K 1.8119764 0.0000000 -0.2865228 -0.0000000 0.4133379 0.0000000 -0.0528097 -0.0000000 1.0925752 17 K 0.7629975 -0.6056283 -0.1432614 -0.6056283 1.4623168 0.2481360 -0.0264049 0.0457346 1.0925752 18 K 1.5494209 0.1156744 -0.0499328 0.1614110 0.8779280 0.0111135 -0.0858976 0.1184999 0.9637784 19 K 1.5494209 -0.1156744 0.0499328 -0.1614110 0.8779280 0.0111135 0.0858976 0.1184999 0.9637784 20 K 1.0187159 0.1145562 0.0046033 0.1145562 0.8864378 -0.0079731 -0.0168292 0.0291490 0.9193965 21 K 1.1657827 -0.3829046 0.0153418 -0.3371680 1.2615662 -0.0487998 -0.0596752 -0.1336394 0.9637784 22 K 0.7629975 -0.6056283 0.1432614 -0.6056283 1.4623168 -0.2481360 0.0264049 -0.0457346 1.0925752 23 K 0.9258197 -0.1986253 -0.0345910 -0.2443619 1.5015292 0.0376863 -0.1455727 0.0151395 0.9637784 24 K 0.9258197 0.1986253 0.0345910 0.2443619 1.5015292 0.0376863 0.1455727 0.0151395 0.9637784 25 Sr 2.7427574 -0.1010801 -0.7131135 -0.0633460 0.6217273 -0.0309044 -0.0735749 -0.1219685 2.9128486 26 Sr 1.2231834 0.9406725 -0.3297928 0.9784066 2.1413013 -0.6330266 0.0688404 -0.1247020 2.9128486 27 Sr 2.7427574 0.1010801 -0.7131135 0.0633460 0.6217273 0.0309044 -0.0735749 0.1219685 2.9128486 28 Sr 2.7427574 0.1010801 0.7131135 0.0633460 0.6217273 -0.0309044 0.0735749 -0.1219685 2.9128486 29 Sr 1.0807862 -0.8961935 -0.3833207 -0.8584594 2.2836985 0.6021222 -0.1424153 0.0027335 2.9128486 30 Sr 1.2231834 -0.9406725 -0.3297928 -0.9784066 2.1413013 0.6330266 0.0688404 0.1247020 2.9128486 31 Sr 1.0807862 0.8961935 0.3833207 0.8584594 2.2836985 0.6021222 0.1424153 0.0027335 2.9128486 32 Sr 1.0807862 0.8961935 -0.3833207 0.8584594 2.2836985 -0.6021222 -0.1424153 -0.0027335 2.9128486 33 Sr 1.0807862 -0.8961935 0.3833207 -0.8584594 2.2836985 -0.6021222 0.1424153 -0.0027335 2.9128486 34 Sr 2.7427574 -0.1010801 0.7131135 -0.0633460 0.6217273 0.0309044 0.0735749 0.1219685 2.9128486 35 Sr 1.2231834 0.9406725 0.3297928 0.9784066 2.1413013 0.6330266 -0.0688404 0.1247020 2.9128486 36 Sr 1.2231834 -0.9406725 0.3297928 -0.9784066 2.1413013 -0.6330266 -0.0688404 -0.1247020 2.9128486 37 Sn 1.6529156 -0.1960701 0.1085641 -0.1960701 1.4265134 0.1880386 -0.1289859 -0.2234102 1.5777218 38 Sn 1.6529156 0.1960701 0.1085641 0.1960701 1.4265134 -0.1880386 -0.1289859 0.2234102 1.5777218 39 Sn 1.6529156 0.1960701 -0.1085641 0.1960701 1.4265134 0.1880386 0.1289859 -0.2234102 1.5777218 40 Sn 1.6529156 -0.1960701 -0.1085641 -0.1960701 1.4265134 -0.1880386 0.1289859 0.2234102 1.5777218 41 Sn 1.3133123 -0.0000000 0.2171283 -0.0000000 1.7661167 0.0000000 -0.2579719 -0.0000000 1.5777218 42 Sn 1.3133123 -0.0000000 -0.2171283 -0.0000000 1.7661167 0.0000000 0.2579719 0.0000000 1.5777218 43 As -2.3075647 -0.1926652 -0.1738890 -0.1926652 -2.5300354 -0.3011845 -0.1730499 -0.2997313 -2.8050293 44 As -1.6613783 0.0000000 0.1042917 -0.0000000 -2.2652573 0.0000000 0.3615279 0.0000000 -3.8840357 45 As -2.2509259 -0.1375496 0.2253315 -0.3927814 -2.7637384 0.3497945 0.2900154 0.1825514 -2.3269412 46 As -2.6412707 -0.0000000 0.3477779 -0.0000000 -2.1963294 0.0000000 0.3460998 0.0000000 -2.8050293 47 As -2.4058952 0.4822530 0.1902651 0.2270212 -2.6087691 -0.3700400 0.0130865 -0.3424364 -2.3269412 48 As -2.8651754 0.0381443 -0.4155966 -0.2170875 -2.1494889 0.0202456 -0.3031019 0.1598850 -2.3269412 49 As -2.1142876 0.2614873 -0.0521458 0.2614873 -1.8123481 -0.0903192 -0.1807639 -0.3130923 -3.8840357 50 As -2.3075647 -0.1926652 0.1738890 -0.1926652 -2.5300354 0.3011845 0.1730499 0.2997313 -2.8050293 51 As -2.1142876 -0.2614873 0.0521458 -0.2614873 -1.8123481 -0.0903192 0.1807639 -0.3130923 -3.8840357 52 As -2.4058952 -0.4822530 0.1902651 -0.2270212 -2.6087691 0.3700400 0.0130865 0.3424364 -2.3269412 53 As -2.8651754 -0.0381443 -0.4155966 0.2170875 -2.1494889 -0.0202456 -0.3031019 -0.1598850 -2.3269412 54 As -2.2509259 0.1375496 -0.2253315 0.3927814 -2.7637384 0.3497945 -0.2900154 0.1825514 -2.3269412 55 As -2.4058952 0.4822530 -0.1902651 0.2270212 -2.6087691 0.3700400 -0.0130865 0.3424364 -2.3269412 56 As -2.2509259 -0.1375496 -0.2253315 -0.3927814 -2.7637384 -0.3497945 -0.2900154 -0.1825514 -2.3269412 57 As -2.6412707 -0.0000000 -0.3477779 -0.0000000 -2.1963294 0.0000000 -0.3460998 -0.0000000 -2.8050293 58 As -2.3075647 0.1926652 -0.1738890 0.1926652 -2.5300354 0.3011845 -0.1730499 0.2997313 -2.8050293 59 As -1.6613783 0.0000000 -0.1042917 -0.0000000 -2.2652573 0.0000000 -0.3615279 -0.0000000 -3.8840357 60 As -2.3075647 0.1926652 0.1738890 0.1926652 -2.5300354 -0.3011845 0.1730499 -0.2997313 -2.8050293 61 As -2.8651754 -0.0381443 0.4155966 0.2170875 -2.1494889 0.0202456 0.3031019 0.1598850 -2.3269412 62 As -2.8651754 0.0381443 0.4155966 -0.2170875 -2.1494889 -0.0202456 0.3031019 -0.1598850 -2.3269412 63 As -2.1142876 -0.2614873 -0.0521458 -0.2614873 -1.8123481 0.0903192 -0.1807639 0.3130923 -3.8840357 64 As -2.2509259 0.1375496 0.2253315 0.3927814 -2.7637384 -0.3497945 0.2900154 -0.1825514 -2.3269412 65 As -2.1142876 0.2614873 0.0521458 0.2614873 -1.8123481 0.0903192 0.1807639 0.3130923 -3.8840357 66 As -2.4058952 -0.4822530 -0.1902651 -0.2270212 -2.6087691 -0.3700400 -0.0130865 -0.3424364 -2.3269412 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 3 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 323, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/12) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 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 0.920 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 -0.000) 0.000 1.076 ( 0.000 -0.000 0.000) 0.000 1.076 ( 0.000 -0.000 0.000) 0.000 1.336 ( -0.000 0.000 -0.000) 0.000 1.341 ( 0.000 -0.000 -0.000) 0.000 1.341 ( 0.000 -0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.356 ( -0.000 0.000 -0.000) 0.000 1.381 ( -0.000 0.000 -0.000) 0.000 1.533 ( -0.000 0.000 -0.000) 0.000 1.533 ( 0.000 -0.000 -0.000) 0.000 1.539 ( 0.000 -0.000 0.000) 0.000 1.742 ( -0.000 -0.000 -0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 -0.000 -0.000) 0.000 1.886 ( 0.000 0.000 -0.000) 0.000 1.886 ( -0.000 0.000 0.000) 0.000 1.905 ( -0.000 -0.000 -0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 -0.000 -0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 -0.000 0.000) 0.000 1.942 ( 0.000 -0.000 -0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 -0.000) 0.000 2.028 ( 0.000 0.000 -0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 -0.000) 0.000 2.100 ( -0.000 -0.000 0.000) 0.000 2.136 ( 0.000 0.000 -0.000) 0.000 2.136 ( 0.000 -0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 -0.000 -0.000) 0.000 2.144 ( 0.000 -0.000 -0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 -0.000) 0.000 2.226 ( -0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 -0.000 0.000) 0.000 2.247 ( -0.000 -0.000 -0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 -0.000 0.000) 0.000 2.283 ( 0.000 0.000 -0.000) 0.000 2.312 ( -0.000 -0.000 0.000) 0.000 2.331 ( 0.000 0.000 -0.000) 0.000 2.335 ( 0.000 -0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 -0.000 0.000) 0.000 2.380 ( 0.000 0.000 -0.000) 0.000 2.380 ( -0.000 -0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 -0.000 0.000) 0.000 2.423 ( 0.000 -0.000 0.000) 0.000 2.447 ( 0.000 0.000 -0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.530 ( -0.000 0.000 -0.000) 0.000 2.540 ( 0.000 0.000 -0.000) 0.000 2.540 ( 0.000 0.000 -0.000) 0.000 2.570 ( 0.000 -0.000 -0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.591 ( -0.000 0.000 -0.000) 0.000 2.652 ( -0.000 -0.000 -0.000) 0.000 2.652 ( 0.000 0.000 -0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 -0.000) 0.000 2.753 ( 0.000 -0.000 -0.000) 0.000 2.753 ( 0.000 -0.000 0.000) 0.000 2.793 ( 0.000 0.000 -0.000) 0.000 2.793 ( -0.000 0.000 0.000) 0.000 2.854 ( -0.000 0.000 -0.000) 0.000 2.867 ( 0.000 -0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.923 ( -0.000 -0.000 0.000) 0.000 2.959 ( 0.000 -0.000 -0.000) 0.000 2.960 ( -0.000 -0.000 0.000) 0.000 2.960 ( 0.000 0.000 -0.000) 0.000 2.988 ( 0.000 0.000 -0.000) 0.000 2.988 ( -0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 -0.000 -0.000) 0.000 3.022 ( 0.000 0.000 -0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 -0.000) 0.000 3.042 ( 0.000 0.000 -0.000) 0.000 3.073 ( -0.000 -0.000 0.000) 0.000 3.089 ( 0.000 0.000 -0.000) 0.000 3.089 ( -0.000 -0.000 -0.000) 0.000 3.090 ( -0.000 -0.000 0.000) 0.000 3.149 ( 0.000 0.000 -0.000) 0.000 3.149 ( 0.000 -0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 -0.000 -0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.188 ( -0.000 -0.000 -0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 -0.000 -0.000) 0.000 3.244 ( 0.000 -0.000 -0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 -0.000) 0.000 3.281 ( -0.000 0.000 0.000) 0.000 3.316 ( 0.000 -0.000 0.000) 0.000 3.316 ( -0.000 0.000 -0.000) 0.000 3.398 ( -0.000 -0.000 -0.000) 0.000 3.398 ( 0.000 0.000 -0.000) 0.000 3.422 ( 0.000 0.000 -0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.459 ( -0.000 -0.000 0.000) 0.000 3.459 ( 0.000 -0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.613 ( -0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.692 ( -0.000 0.000 0.000) 0.000 3.719 ( -0.000 0.000 0.000) 0.000 3.719 ( 0.000 -0.000 0.000) 0.000 3.720 ( 0.000 0.000 -0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.758 ( -0.000 -0.000 0.000) 0.000 3.774 ( -0.000 0.000 -0.000) 0.000 3.774 ( -0.000 0.000 0.000) 0.000 3.846 ( -0.000 0.000 -0.000) 0.000 3.846 ( 0.000 0.000 -0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 -0.000 -0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.879 ( -0.000 0.000 0.000) 0.000 3.881 ( -0.000 -0.000 0.000) 0.000 3.881 ( 0.000 -0.000 -0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.941 ( -0.000 -0.000 -0.000) 0.000 3.941 ( -0.000 0.000 -0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 3.963 ( -0.000 -0.000 0.000) 0.000 3.974 ( -0.000 0.000 -0.000) 0.000 3.974 ( 0.000 -0.000 -0.000) 0.000 4.028 ( -0.000 0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 -0.000 0.000) 0.000 4.107 ( 0.000 0.000 -0.000) 0.000 4.114 ( 0.000 0.000 -0.000) 0.000 4.129 ( -0.000 -0.000 0.000) 0.000 4.129 ( 0.000 -0.000 0.000) 0.000 4.153 ( -0.000 0.000 0.000) 0.000 4.161 ( -0.000 -0.000 0.000) 0.000 4.182 ( 0.000 0.000 -0.000) 0.000 4.182 ( 0.000 -0.000 0.000) 0.000 4.339 ( -0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 -0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 -0.000 0.000) 0.000 4.552 ( 0.000 0.000 -0.000) 0.000 4.552 ( 0.000 0.000 -0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.637 ( -0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 -0.000 0.000) 0.000 4.658 ( -0.000 0.000 -0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 -0.000) 0.000 5.004 ( 0.000 -0.000 -0.000) 0.000 5.004 ( 0.000 0.000 -0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.075 ( 0.000 -0.000 0.000) 0.000 5.075 ( -0.000 0.000 -0.000) 0.000 5.117 ( 0.000 0.000 -0.000) 0.000 5.463 ( -0.000 0.000 -0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 -0.000 0.000) 0.000 5.933 ( 0.000 -0.000 0.000) 0.000 5.943 ( 0.000 -0.000 -0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 -0.000 -0.000) 0.000 6.003 ( 0.000 0.000 -0.000) 0.000 6.088 ( -0.000 0.000 -0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.147 ( -0.000 0.000 -0.000) 0.000 6.147 ( -0.000 -0.000 0.000) 0.000 6.204 ( -0.000 -0.000 0.000) 0.000 6.204 ( 0.000 0.000 -0.000) 0.000 6.318 ( 0.000 0.000 0.000) 0.000 6.410 ( -0.000 0.000 0.000) 0.000 6.410 ( -0.000 -0.000 0.000) 0.000 6.476 ( 0.000 -0.000 0.000) 0.000 6.476 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/12) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 15.285 8.825 0.000) 17.650 0.413 ( 16.365 9.448 0.000) 18.897 0.699 ( 18.610 10.745 0.000) 21.489 0.749 ( -4.537 -2.619 0.000) 5.239 0.763 ( -11.120 -6.420 0.000) 12.840 0.851 ( -4.545 -2.624 0.000) 5.248 0.972 ( -10.940 -6.316 0.000) 12.633 1.137 ( 2.921 1.686 0.000) 3.373 1.238 ( -6.558 -3.786 0.000) 7.572 1.262 ( 7.155 4.131 0.000) 8.262 1.276 ( -9.860 -5.692 0.000) 11.385 1.392 ( -0.082 -0.048 0.000) 0.095 1.403 ( -0.786 -0.454 0.000) 0.908 1.483 ( -2.040 -1.178 0.000) 2.355 1.557 ( 6.520 3.764 0.000) 7.529 1.562 ( 3.289 1.899 0.000) 3.798 1.568 ( 2.564 1.480 0.000) 2.960 1.669 ( -3.995 -2.307 0.000) 4.613 1.727 ( -4.671 -2.697 0.000) 5.394 1.791 ( -0.478 -0.276 0.000) 0.552 1.792 ( 2.577 1.488 0.000) 2.976 1.802 ( 0.140 0.081 0.000) 0.162 1.822 ( -2.301 -1.328 0.000) 2.657 1.835 ( -1.062 -0.613 0.000) 1.227 1.888 ( -1.348 -0.778 0.000) 1.556 1.899 ( -2.014 -1.163 0.000) 2.325 1.924 ( -0.124 -0.072 0.000) 0.143 1.930 ( 0.710 0.410 0.000) 0.820 1.963 ( 1.463 0.844 0.000) 1.689 1.969 ( 1.346 0.777 0.000) 1.554 1.981 ( -1.356 -0.783 0.000) 1.566 2.007 ( -0.402 -0.232 0.000) 0.464 2.020 ( -1.982 -1.144 0.000) 2.289 2.051 ( -1.943 -1.122 0.000) 2.243 2.055 ( -0.939 -0.542 0.000) 1.084 2.076 ( -3.216 -1.857 0.000) 3.713 2.086 ( 0.441 0.255 0.000) 0.509 2.105 ( -0.483 -0.279 0.000) 0.558 2.132 ( 0.524 0.303 0.000) 0.606 2.136 ( 4.200 2.425 0.000) 4.850 2.146 ( 3.542 2.045 0.000) 4.089 2.155 ( 2.789 1.610 0.000) 3.221 2.175 ( -0.725 -0.419 0.000) 0.837 2.211 ( -2.266 -1.308 0.000) 2.617 2.222 ( -0.416 -0.240 0.000) 0.480 2.232 ( 1.332 0.769 0.000) 1.539 2.239 ( -2.339 -1.351 0.000) 2.701 2.242 ( 0.788 0.455 0.000) 0.909 2.276 ( 1.444 0.833 0.000) 1.667 2.291 ( -1.804 -1.041 0.000) 2.083 2.297 ( -1.434 -0.828 0.000) 1.655 2.309 ( -0.713 -0.411 0.000) 0.823 2.330 ( -0.831 -0.480 0.000) 0.960 2.344 ( 1.852 1.069 0.000) 2.138 2.360 ( 0.984 0.568 0.000) 1.136 2.384 ( -1.909 -1.102 0.000) 2.205 2.387 ( 2.784 1.607 0.000) 3.214 2.401 ( -0.654 -0.377 0.000) 0.755 2.436 ( 1.148 0.663 0.000) 1.325 2.436 ( 1.974 1.140 0.000) 2.280 2.467 ( 3.672 2.120 0.000) 4.240 2.486 ( 0.849 0.490 0.000) 0.980 2.508 ( -0.742 -0.429 0.000) 0.857 2.530 ( 4.451 2.570 0.000) 5.140 2.531 ( 1.104 0.637 0.000) 1.274 2.571 ( 0.246 0.142 0.000) 0.284 2.580 ( -1.514 -0.874 0.000) 1.748 2.586 ( 0.822 0.475 0.000) 0.949 2.596 ( 1.010 0.583 0.000) 1.166 2.643 ( -3.467 -2.002 0.000) 4.003 2.670 ( 0.768 0.443 0.000) 0.886 2.681 ( 1.543 0.891 0.000) 1.782 2.741 ( -4.821 -2.783 0.000) 5.566 2.748 ( 0.379 0.219 0.000) 0.438 2.773 ( 3.734 2.156 0.000) 4.312 2.795 ( 0.963 0.556 0.000) 1.112 2.808 ( 0.164 0.095 0.000) 0.189 2.826 ( -3.755 -2.168 0.000) 4.335 2.848 ( -0.554 -0.320 0.000) 0.639 2.853 ( 0.231 0.133 0.000) 0.267 2.865 ( -4.996 -2.885 0.000) 5.769 2.908 ( 0.700 0.404 0.000) 0.809 2.908 ( 1.053 0.608 0.000) 1.216 2.921 ( -1.323 -0.764 0.000) 1.528 2.930 ( -3.298 -1.904 0.000) 3.809 2.957 ( -0.841 -0.485 0.000) 0.971 2.957 ( -3.133 -1.809 0.000) 3.617 2.998 ( -0.502 -0.290 0.000) 0.580 3.005 ( -0.839 -0.484 0.000) 0.969 3.029 ( -0.216 -0.125 0.000) 0.250 3.034 ( 0.825 0.476 0.000) 0.952 3.050 ( 0.718 0.415 0.000) 0.829 3.053 ( -1.435 -0.829 0.000) 1.657 3.067 ( 1.453 0.839 0.000) 1.678 3.083 ( -0.483 -0.279 0.000) 0.558 3.101 ( 0.198 0.115 0.000) 0.229 3.127 ( -0.515 -0.298 0.000) 0.595 3.152 ( 0.027 0.016 0.000) 0.031 3.153 ( 4.028 2.326 0.000) 4.651 3.179 ( 0.500 0.289 0.000) 0.577 3.189 ( 0.833 0.481 0.000) 0.962 3.196 ( 2.014 1.163 0.000) 2.325 3.227 ( 0.585 0.338 0.000) 0.675 3.245 ( -0.614 -0.355 0.000) 0.709 3.282 ( 2.064 1.192 0.000) 2.383 3.285 ( 2.841 1.640 0.000) 3.281 3.312 ( 3.312 1.912 0.000) 3.824 3.316 ( 2.596 1.499 0.000) 2.997 3.351 ( 3.733 2.155 0.000) 4.310 3.365 ( 0.864 0.499 0.000) 0.998 3.377 ( -0.235 -0.136 0.000) 0.272 3.410 ( 0.963 0.556 0.000) 1.113 3.422 ( -0.582 -0.336 0.000) 0.672 3.429 ( 1.049 0.606 0.000) 1.211 3.442 ( -0.990 -0.571 0.000) 1.143 3.443 ( 3.382 1.953 0.000) 3.905 3.458 ( 1.991 1.149 0.000) 2.299 3.493 ( -4.252 -2.455 0.000) 4.910 3.523 ( -1.336 -0.771 0.000) 1.542 3.615 ( -0.954 -0.551 0.000) 1.101 3.625 ( -1.287 -0.743 0.000) 1.487 3.660 ( -3.111 -1.796 0.000) 3.592 3.664 ( -2.902 -1.676 0.000) 3.351 3.668 ( -1.602 -0.925 0.000) 1.850 3.696 ( -0.500 -0.289 0.000) 0.577 3.708 ( 0.646 0.373 0.000) 0.746 3.740 ( -0.952 -0.550 0.000) 1.099 3.769 ( -0.954 -0.551 0.000) 1.102 3.772 ( -0.234 -0.135 0.000) 0.271 3.797 ( -0.041 -0.024 0.000) 0.047 3.808 ( -4.469 -2.580 0.000) 5.161 3.825 ( -1.133 -0.654 0.000) 1.308 3.826 ( -1.627 -0.939 0.000) 1.878 3.884 ( -1.573 -0.908 0.000) 1.816 3.886 ( 0.230 0.133 0.000) 0.265 3.916 ( 1.043 0.602 0.000) 1.205 3.926 ( 0.535 0.309 0.000) 0.618 3.929 ( 1.831 1.057 0.000) 2.115 3.948 ( -0.862 -0.498 0.000) 0.996 3.948 ( 1.422 0.821 0.000) 1.642 3.972 ( -0.173 -0.100 0.000) 0.200 3.977 ( 0.280 0.161 0.000) 0.323 4.014 ( 1.443 0.833 0.000) 1.666 4.031 ( -0.032 -0.019 0.000) 0.037 4.046 ( 1.170 0.675 0.000) 1.351 4.069 ( 1.097 0.633 0.000) 1.267 4.082 ( 0.318 0.184 0.000) 0.367 4.105 ( -1.997 -1.153 0.000) 2.306 4.108 ( -0.455 -0.263 0.000) 0.525 4.143 ( -0.193 -0.111 0.000) 0.222 4.170 ( 0.236 0.136 0.000) 0.273 4.176 ( 1.518 0.877 0.000) 1.753 4.182 ( -1.110 -0.641 0.000) 1.281 4.212 ( 1.253 0.724 0.000) 1.447 4.235 ( -3.608 -2.083 0.000) 4.167 4.301 ( 5.400 3.118 0.000) 6.235 4.541 ( 0.486 0.281 0.000) 0.561 4.543 ( 1.452 0.838 0.000) 1.677 4.567 ( 1.404 0.811 0.000) 1.622 4.582 ( 0.181 0.104 0.000) 0.209 4.586 ( -0.596 -0.344 0.000) 0.688 4.592 ( 0.392 0.226 0.000) 0.452 4.606 ( -1.265 -0.730 0.000) 1.461 4.637 ( -1.792 -1.034 0.000) 2.069 4.681 ( 1.379 0.796 0.000) 1.592 4.699 ( 3.730 2.154 0.000) 4.307 4.783 ( -0.873 -0.504 0.000) 1.008 4.817 ( -4.024 -2.323 0.000) 4.647 4.992 ( -0.517 -0.299 0.000) 0.598 5.008 ( 0.223 0.129 0.000) 0.257 5.020 ( 0.098 0.057 0.000) 0.113 5.068 ( -0.374 -0.216 0.000) 0.432 5.074 ( -2.823 -1.630 0.000) 3.259 5.127 ( 0.428 0.247 0.000) 0.494 5.515 ( 2.300 1.328 0.000) 2.656 5.533 ( 1.062 0.613 0.000) 1.226 5.558 ( -0.600 -0.347 0.000) 0.693 5.566 ( -0.159 -0.092 0.000) 0.183 5.578 ( -0.221 -0.128 0.000) 0.255 5.580 ( -0.027 -0.016 0.000) 0.031 5.949 ( 0.961 0.555 0.000) 1.110 5.967 ( 1.316 0.760 0.000) 1.520 5.991 ( -0.149 -0.086 0.000) 0.172 6.001 ( -0.332 -0.192 0.000) 0.383 6.003 ( 0.604 0.349 0.000) 0.698 6.069 ( -1.380 -0.797 0.000) 1.593 6.075 ( -0.652 -0.377 0.000) 0.753 6.139 ( -0.401 -0.232 0.000) 0.463 6.145 ( -0.092 -0.053 0.000) 0.107 6.208 ( 0.189 0.109 0.000) 0.219 6.227 ( -0.117 -0.067 0.000) 0.135 6.333 ( 1.106 0.639 0.000) 1.277 6.380 ( -1.697 -0.980 0.000) 1.960 6.419 ( 0.435 0.251 0.000) 0.502 6.487 ( -0.490 -0.283 0.000) 0.565 6.489 ( 0.526 0.303 0.000) 0.607 6.664 ( 2.252 1.300 0.000) 2.600 6.757 ( -2.170 -1.253 0.000) 2.506 ======================= Grid point 4 (3/12) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -0.000 -0.000 0.000) 0.000 0.621 ( -2.326 -4.029 0.000) 4.652 0.621 ( 2.326 4.029 0.000) 4.652 0.672 ( -0.000 -0.000 0.000) 0.000 0.715 ( -3.538 -6.128 0.000) 7.076 0.715 ( 3.538 6.128 0.000) 7.076 1.146 ( -5.670 -9.821 0.000) 11.340 1.146 ( 5.670 9.821 0.000) 11.340 1.272 ( -0.000 -0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.296 ( -1.917 -3.321 0.000) 3.835 1.296 ( 1.917 3.321 0.000) 3.835 1.342 ( -0.918 -1.590 0.000) 1.836 1.342 ( 0.918 1.590 0.000) 1.836 1.560 ( -0.000 -0.000 0.000) 0.000 1.606 ( -1.581 -2.738 0.000) 3.162 1.606 ( 1.581 2.738 0.000) 3.162 1.679 ( -0.000 -0.000 0.000) 0.000 1.716 ( -2.554 -4.424 0.000) 5.109 1.716 ( 2.554 4.424 0.000) 5.109 1.801 ( 0.000 0.000 0.000) 0.000 1.804 ( -0.459 -0.794 0.000) 0.917 1.804 ( 0.458 0.794 0.000) 0.917 1.864 ( -0.109 -0.189 0.000) 0.218 1.864 ( 0.109 0.189 0.000) 0.218 1.871 ( 0.000 0.000 0.000) 0.000 1.895 ( -0.000 -0.000 0.000) 0.000 1.900 ( -0.000 -0.000 0.000) 0.000 1.959 ( -0.717 -1.242 0.000) 1.434 1.959 ( 0.717 1.242 0.000) 1.434 2.011 ( -0.000 -0.000 0.000) 0.000 2.012 ( -0.000 -0.000 0.000) 0.000 2.029 ( -0.275 -0.476 0.000) 0.550 2.029 ( 0.275 0.476 0.000) 0.550 2.079 ( -0.279 -0.484 0.000) 0.558 2.079 ( 0.279 0.484 0.000) 0.558 2.091 ( -0.000 -0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.138 ( -0.513 -0.888 0.000) 1.026 2.138 ( 0.513 0.888 0.000) 1.026 2.188 ( -0.000 -0.000 0.000) 0.000 2.190 ( -0.341 -0.591 0.000) 0.682 2.190 ( 0.341 0.591 0.000) 0.682 2.215 ( -0.000 -0.000 0.000) 0.000 2.218 ( -0.978 -1.694 0.000) 1.956 2.218 ( 0.978 1.694 0.000) 1.956 2.245 ( -0.339 -0.588 0.000) 0.679 2.245 ( 0.339 0.588 0.000) 0.679 2.249 ( -0.000 -0.000 0.000) 0.000 2.283 ( -1.202 -2.082 0.000) 2.404 2.283 ( 1.202 2.082 0.000) 2.404 2.306 ( -0.000 -0.000 0.000) 0.000 2.327 ( -0.834 -1.444 0.000) 1.667 2.327 ( 0.834 1.444 0.000) 1.667 2.342 ( -0.000 -0.000 0.000) 0.000 2.398 ( -0.000 -0.000 0.000) 0.000 2.401 ( -0.858 -1.486 0.000) 1.716 2.401 ( 0.858 1.486 0.000) 1.716 2.477 ( -0.598 -1.036 0.000) 1.196 2.477 ( 0.598 1.036 0.000) 1.196 2.487 ( -0.817 -1.415 0.000) 1.634 2.487 ( 0.817 1.415 0.000) 1.634 2.532 ( -0.000 -0.000 0.000) 0.000 2.533 ( -0.000 -0.000 0.000) 0.000 2.548 ( -0.254 -0.440 0.000) 0.508 2.548 ( 0.254 0.440 0.000) 0.508 2.588 ( -0.888 -1.539 0.000) 1.777 2.588 ( 0.888 1.539 0.000) 1.777 2.628 ( -0.000 -0.000 0.000) 0.000 2.647 ( -0.000 -0.000 0.000) 0.000 2.671 ( -1.508 -2.611 0.000) 3.015 2.671 ( 1.508 2.611 0.000) 3.015 2.740 ( 0.000 0.000 0.000) 0.000 2.744 ( -1.993 -3.452 0.000) 3.986 2.744 ( 1.993 3.452 0.000) 3.986 2.784 ( -0.062 -0.107 0.000) 0.124 2.784 ( 0.062 0.107 0.000) 0.124 2.839 ( -0.333 -0.576 0.000) 0.665 2.839 ( 0.333 0.576 0.000) 0.665 2.861 ( -0.000 -0.000 0.000) 0.000 2.864 ( -0.480 -0.832 0.000) 0.961 2.864 ( 0.480 0.832 0.000) 0.961 2.884 ( -0.000 -0.000 0.000) 0.000 2.905 ( -0.868 -1.504 0.000) 1.737 2.905 ( 0.868 1.504 0.000) 1.737 2.944 ( -0.000 -0.000 0.000) 0.000 2.950 ( -0.000 -0.000 0.000) 0.000 3.002 ( -0.000 -0.000 0.000) 0.000 3.015 ( -0.069 -0.119 0.000) 0.138 3.015 ( 0.069 0.119 0.000) 0.138 3.020 ( -0.000 -0.000 0.000) 0.000 3.055 ( -0.392 -0.680 0.000) 0.785 3.055 ( 0.392 0.680 0.000) 0.785 3.066 ( -0.000 -0.000 0.000) 0.000 3.112 ( -0.061 -0.105 0.000) 0.122 3.112 ( 0.061 0.105 0.000) 0.122 3.118 ( -0.000 -0.000 0.000) 0.000 3.158 ( -0.112 -0.195 0.000) 0.225 3.158 ( 0.112 0.195 0.000) 0.225 3.160 ( 0.000 0.000 0.000) 0.000 3.188 ( -0.000 -0.000 0.000) 0.000 3.229 ( -0.436 -0.754 0.000) 0.871 3.229 ( 0.436 0.754 0.000) 0.871 3.310 ( -0.115 -0.199 0.000) 0.230 3.310 ( 0.115 0.199 0.000) 0.230 3.321 ( -0.000 -0.000 0.000) 0.000 3.345 ( -0.495 -0.857 0.000) 0.990 3.345 ( 0.495 0.857 0.000) 0.990 3.368 ( -0.391 -0.678 0.000) 0.782 3.368 ( 0.391 0.678 0.000) 0.782 3.370 ( -0.000 -0.000 0.000) 0.000 3.414 ( -0.000 -0.000 0.000) 0.000 3.414 ( -0.549 -0.951 0.000) 1.098 3.414 ( 0.549 0.951 0.000) 1.098 3.437 ( -0.221 -0.382 0.000) 0.442 3.437 ( 0.221 0.382 0.000) 0.442 3.477 ( -0.000 -0.000 0.000) 0.000 3.509 ( -0.297 -0.514 0.000) 0.594 3.509 ( 0.297 0.514 0.000) 0.594 3.581 ( -0.000 -0.000 0.000) 0.000 3.608 ( -0.048 -0.083 0.000) 0.096 3.608 ( 0.048 0.083 0.000) 0.096 3.614 ( 0.000 0.000 0.000) 0.000 3.691 ( -0.738 -1.278 0.000) 1.475 3.691 ( 0.738 1.278 0.000) 1.475 3.721 ( -0.000 -0.000 0.000) 0.000 3.753 ( -0.000 -0.000 0.000) 0.000 3.768 ( -0.939 -1.626 0.000) 1.877 3.768 ( 0.939 1.626 0.000) 1.877 3.801 ( -0.000 -0.000 0.000) 0.000 3.810 ( -2.011 -3.483 0.000) 4.021 3.810 ( 2.011 3.483 0.000) 4.021 3.829 ( -0.288 -0.498 0.000) 0.575 3.829 ( 0.288 0.498 0.000) 0.575 3.883 ( -0.000 -0.000 0.000) 0.000 3.921 ( -0.644 -1.115 0.000) 1.287 3.921 ( 0.644 1.115 0.000) 1.287 3.958 ( -0.383 -0.664 0.000) 0.766 3.958 ( 0.383 0.664 0.000) 0.766 3.960 ( -0.000 -0.000 0.000) 0.000 3.985 ( -0.074 -0.129 0.000) 0.149 3.985 ( 0.074 0.129 0.000) 0.149 4.011 ( 0.000 0.000 0.000) 0.000 4.033 ( -0.132 -0.228 0.000) 0.263 4.033 ( 0.132 0.228 0.000) 0.263 4.061 ( -0.558 -0.966 0.000) 1.116 4.061 ( 0.558 0.966 0.000) 1.116 4.103 ( -0.000 -0.000 0.000) 0.000 4.103 ( -0.416 -0.720 0.000) 0.832 4.103 ( 0.416 0.720 0.000) 0.832 4.111 ( -0.000 -0.000 0.000) 0.000 4.143 ( -0.000 -0.000 0.000) 0.000 4.184 ( -0.000 -0.000 0.000) 0.000 4.260 ( -0.000 -0.000 0.000) 0.000 4.336 ( -0.569 -0.986 0.000) 1.138 4.336 ( 0.569 0.986 0.000) 1.138 4.546 ( -0.021 -0.037 0.000) 0.043 4.546 ( 0.021 0.037 0.000) 0.043 4.567 ( -0.650 -1.126 0.000) 1.301 4.567 ( 0.650 1.126 0.000) 1.301 4.589 ( -0.000 -0.000 0.000) 0.000 4.590 ( -0.000 -0.000 0.000) 0.000 4.613 ( -0.194 -0.337 0.000) 0.389 4.613 ( 0.194 0.337 0.000) 0.389 4.728 ( -0.000 -0.000 0.000) 0.000 4.743 ( -0.828 -1.434 0.000) 1.656 4.743 ( 0.828 1.434 0.000) 1.656 4.766 ( 0.000 0.000 0.000) 0.000 4.997 ( -0.433 -0.750 0.000) 0.866 4.997 ( 0.433 0.750 0.000) 0.866 5.021 ( -0.000 -0.000 0.000) 0.000 5.057 ( -0.197 -0.341 0.000) 0.394 5.057 ( 0.197 0.341 0.000) 0.394 5.131 ( -0.000 -0.000 0.000) 0.000 5.536 ( -0.000 -0.000 0.000) 0.000 5.547 ( -0.273 -0.473 0.000) 0.546 5.547 ( 0.273 0.473 0.000) 0.546 5.570 ( -0.257 -0.444 0.000) 0.513 5.570 ( 0.257 0.444 0.000) 0.513 5.581 ( -0.000 -0.000 0.000) 0.000 5.960 ( -0.000 -0.000 0.000) 0.000 5.979 ( -0.000 -0.000 0.000) 0.000 5.995 ( -0.000 -0.000 0.000) 0.000 6.001 ( -0.118 -0.205 0.000) 0.236 6.001 ( 0.118 0.205 0.000) 0.236 6.061 ( -0.220 -0.381 0.000) 0.440 6.061 ( 0.220 0.381 0.000) 0.440 6.139 ( -0.119 -0.206 0.000) 0.238 6.139 ( 0.119 0.206 0.000) 0.238 6.219 ( -0.329 -0.570 0.000) 0.658 6.219 ( 0.329 0.570 0.000) 0.658 6.354 ( -0.000 -0.000 0.000) 0.000 6.381 ( -0.643 -1.114 0.000) 1.287 6.381 ( 0.643 1.114 0.000) 1.287 6.482 ( -0.000 -0.000 0.000) 0.000 6.513 ( -0.000 -0.000 0.000) 0.000 6.709 ( -1.338 -2.317 0.000) 2.676 6.709 ( 1.338 2.317 0.000) 2.676 ======================= Grid point 13 (4/12) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -0.000 -0.000 16.665) 16.665 0.327 ( 0.000 0.000 16.665) 16.665 0.635 ( 0.000 0.000 31.737) 31.737 1.007 ( 0.000 0.000 7.980) 7.980 1.007 ( 0.000 0.000 7.980) 7.980 1.061 ( 0.000 -0.000 6.454) 6.454 1.087 ( -0.000 0.000 0.990) 0.990 1.087 ( 0.000 -0.000 0.990) 0.990 1.327 ( 0.000 0.000 -6.476) 6.476 1.359 ( 0.000 -0.000 -14.490) 14.490 1.367 ( 0.000 -0.000 2.757) 2.757 1.377 ( 0.000 0.000 3.178) 3.178 1.377 ( 0.000 0.000 3.178) 3.178 1.382 ( 0.000 -0.000 1.760) 1.760 1.382 ( -0.000 -0.000 1.760) 1.760 1.537 ( 0.000 -0.000 -1.696) 1.696 1.537 ( 0.000 -0.000 -1.696) 1.696 1.686 ( 0.000 -0.000 -9.074) 9.074 1.686 ( 0.000 -0.000 -9.074) 9.074 1.722 ( 0.000 -0.000 -2.106) 2.106 1.722 ( 0.000 0.000 -2.106) 2.106 1.796 ( 0.000 0.000 -1.014) 1.014 1.821 ( 0.000 -0.000 -8.343) 8.343 1.821 ( 0.000 0.000 -8.343) 8.343 1.828 ( 0.000 0.000 -9.614) 9.614 1.828 ( 0.000 0.000 -9.614) 9.614 1.844 ( -0.000 -0.000 -4.342) 4.342 1.897 ( -0.000 0.000 -1.180) 1.180 1.897 ( 0.000 0.000 -1.180) 1.180 1.908 ( -0.000 -0.000 -0.650) 0.650 1.960 ( -0.000 0.000 -4.337) 4.337 1.960 ( -0.000 0.000 -4.337) 4.337 1.984 ( 0.000 -0.000 1.588) 1.588 2.028 ( -0.000 0.000 0.734) 0.734 2.028 ( -0.000 0.000 0.734) 0.734 2.056 ( 0.000 0.000 -0.788) 0.788 2.056 ( 0.000 -0.000 -0.788) 0.788 2.082 ( 0.000 -0.000 -14.306) 14.306 2.112 ( -0.000 -0.000 -1.876) 1.876 2.123 ( 0.000 0.000 -2.984) 2.984 2.123 ( 0.000 0.000 -2.984) 2.984 2.141 ( 0.000 -0.000 -11.283) 11.283 2.159 ( 0.000 -0.000 1.187) 1.187 2.159 ( 0.000 -0.000 1.187) 1.187 2.169 ( -0.000 0.000 -1.161) 1.161 2.225 ( 0.000 0.000 -0.850) 0.850 2.225 ( 0.000 0.000 -0.850) 0.850 2.243 ( 0.000 -0.000 1.757) 1.757 2.296 ( -0.000 0.000 0.110) 0.110 2.314 ( 0.000 -0.000 0.146) 0.146 2.314 ( -0.000 0.000 0.146) 0.146 2.334 ( 0.000 0.000 -0.519) 0.519 2.347 ( -0.000 -0.000 2.825) 2.825 2.347 ( -0.000 0.000 2.825) 2.825 2.373 ( 0.000 -0.000 6.486) 6.486 2.389 ( 0.000 0.000 5.655) 5.655 2.427 ( 0.000 -0.000 -0.421) 0.421 2.448 ( -0.000 -0.000 6.708) 6.708 2.448 ( 0.000 0.000 6.708) 6.708 2.454 ( 0.000 -0.000 1.362) 1.362 2.469 ( 0.000 -0.000 2.769) 2.769 2.469 ( -0.000 0.000 2.769) 2.769 2.570 ( 0.000 0.000 3.341) 3.341 2.570 ( 0.000 -0.000 3.341) 3.341 2.581 ( 0.000 0.000 4.446) 4.446 2.624 ( -0.000 -0.000 5.302) 5.302 2.629 ( 0.000 0.000 2.026) 2.026 2.629 ( 0.000 -0.000 2.026) 2.026 2.677 ( -0.000 0.000 7.362) 7.362 2.689 ( 0.000 0.000 2.884) 2.884 2.689 ( -0.000 -0.000 2.884) 2.884 2.719 ( 0.000 0.000 -6.298) 6.298 2.723 ( 0.000 -0.000 1.859) 1.859 2.746 ( 0.000 0.000 -3.924) 3.924 2.746 ( 0.000 -0.000 -3.924) 3.924 2.801 ( 0.000 0.000 3.878) 3.878 2.801 ( 0.000 0.000 3.878) 3.878 2.820 ( 0.000 -0.000 -2.367) 2.367 2.826 ( 0.000 0.000 -4.429) 4.429 2.871 ( 0.000 0.000 0.339) 0.339 2.871 ( -0.000 -0.000 0.339) 0.339 2.893 ( -0.000 0.000 -5.752) 5.752 2.893 ( -0.000 0.000 -5.752) 5.752 2.915 ( 0.000 0.000 1.140) 1.140 2.937 ( 0.000 0.000 -1.650) 1.650 2.996 ( -0.000 0.000 0.049) 0.049 2.996 ( 0.000 0.000 0.049) 0.049 3.013 ( 0.000 0.000 2.271) 2.271 3.013 ( -0.000 -0.000 2.271) 2.271 3.014 ( -0.000 -0.000 1.616) 1.616 3.049 ( 0.000 0.000 -0.742) 0.742 3.049 ( 0.000 -0.000 -0.742) 0.742 3.065 ( 0.000 0.000 -1.154) 1.154 3.093 ( 0.000 -0.000 5.358) 5.358 3.120 ( 0.000 0.000 2.148) 2.148 3.120 ( 0.000 -0.000 2.148) 2.148 3.125 ( 0.000 -0.000 5.563) 5.563 3.136 ( -0.000 0.000 -2.868) 2.868 3.152 ( 0.000 -0.000 -1.929) 1.929 3.167 ( -0.000 0.000 1.418) 1.418 3.167 ( -0.000 0.000 1.418) 1.418 3.232 ( -0.000 -0.000 -0.196) 0.196 3.232 ( 0.000 -0.000 -0.196) 0.196 3.233 ( 0.000 0.000 3.683) 3.683 3.233 ( 0.000 -0.000 3.683) 3.683 3.270 ( 0.000 0.000 1.442) 1.442 3.270 ( -0.000 -0.000 1.442) 1.442 3.314 ( 0.000 -0.000 0.440) 0.440 3.314 ( 0.000 -0.000 0.440) 0.440 3.340 ( -0.000 0.000 4.280) 4.280 3.375 ( 0.000 -0.000 10.217) 10.217 3.394 ( 0.000 0.000 -0.451) 0.451 3.394 ( 0.000 0.000 -0.451) 0.451 3.437 ( 0.000 -0.000 0.165) 0.165 3.451 ( 0.000 0.000 2.065) 2.065 3.451 ( -0.000 0.000 2.065) 2.065 3.472 ( 0.000 0.000 1.329) 1.329 3.472 ( 0.000 -0.000 1.329) 1.329 3.540 ( 0.000 0.000 0.609) 0.609 3.654 ( 0.000 0.000 1.485) 1.485 3.676 ( 0.000 0.000 -5.147) 5.147 3.676 ( 0.000 -0.000 -5.147) 5.147 3.676 ( 0.000 -0.000 0.268) 0.268 3.690 ( 0.000 0.000 1.110) 1.110 3.707 ( -0.000 0.000 -1.518) 1.518 3.711 ( 0.000 -0.000 -4.162) 4.162 3.711 ( 0.000 -0.000 -4.162) 4.162 3.734 ( -0.000 0.000 -2.334) 2.334 3.734 ( -0.000 0.000 -2.334) 2.334 3.784 ( 0.000 -0.000 -6.450) 6.450 3.804 ( 0.000 -0.000 -3.786) 3.786 3.804 ( 0.000 -0.000 -3.786) 3.786 3.813 ( -0.000 0.000 -2.302) 2.302 3.813 ( -0.000 -0.000 -2.302) 2.302 3.868 ( -0.000 0.000 -9.408) 9.408 3.874 ( -0.000 0.000 0.125) 0.125 3.874 ( 0.000 0.000 0.125) 0.125 3.893 ( 0.000 0.000 -3.604) 3.604 3.893 ( 0.000 0.000 -3.604) 3.604 3.964 ( 0.000 -0.000 -3.061) 3.061 3.987 ( 0.000 0.000 0.850) 0.850 3.987 ( -0.000 0.000 0.850) 0.850 4.002 ( 0.000 0.000 -0.454) 0.454 4.002 ( 0.000 -0.000 -0.454) 0.454 4.061 ( 0.000 0.000 1.948) 1.948 4.088 ( -0.000 0.000 -2.634) 2.634 4.101 ( 0.000 0.000 1.997) 1.997 4.114 ( 0.000 0.000 -1.098) 1.098 4.114 ( 0.000 0.000 -1.098) 1.098 4.139 ( 0.000 0.000 -0.964) 0.964 4.163 ( 0.000 -0.000 5.011) 5.011 4.163 ( -0.000 0.000 5.011) 5.011 4.208 ( 0.000 -0.000 3.273) 3.273 4.208 ( 0.000 -0.000 3.273) 3.273 4.228 ( 0.000 -0.000 2.004) 2.004 4.391 ( 0.000 0.000 3.931) 3.931 4.506 ( 0.000 -0.000 -2.411) 2.411 4.506 ( 0.000 0.000 -2.411) 2.411 4.539 ( 0.000 0.000 0.679) 0.679 4.557 ( -0.000 0.000 -0.781) 0.781 4.557 ( 0.000 -0.000 -0.781) 0.781 4.621 ( -0.000 -0.000 -0.348) 0.348 4.625 ( 0.000 0.000 -1.339) 1.339 4.625 ( 0.000 -0.000 -1.339) 1.339 4.630 ( -0.000 0.000 -0.593) 0.593 4.651 ( -0.000 0.000 -0.718) 0.718 4.783 ( -0.000 0.000 -1.414) 1.414 4.783 ( -0.000 -0.000 -1.414) 1.414 5.011 ( 0.000 -0.000 0.680) 0.680 5.011 ( 0.000 -0.000 0.680) 0.680 5.022 ( -0.000 0.000 0.372) 0.372 5.071 ( -0.000 0.000 -0.300) 0.300 5.071 ( -0.000 0.000 -0.300) 0.300 5.112 ( 0.000 -0.000 -0.593) 0.593 5.504 ( -0.000 0.000 0.858) 0.858 5.555 ( 0.000 0.000 2.784) 2.784 5.620 ( 0.000 0.000 4.828) 4.828 5.620 ( -0.000 0.000 4.828) 4.828 5.637 ( 0.000 -0.000 5.031) 5.031 5.637 ( -0.000 -0.000 5.031) 5.031 5.957 ( -0.000 0.000 2.831) 2.831 5.990 ( -0.000 -0.000 -0.513) 0.513 5.990 ( 0.000 0.000 -0.513) 0.513 6.039 ( 0.000 -0.000 3.627) 3.627 6.049 ( 0.000 0.000 0.482) 0.482 6.063 ( -0.000 -0.000 -2.287) 2.287 6.063 ( 0.000 0.000 -2.287) 2.287 6.147 ( -0.000 -0.000 0.219) 0.219 6.147 ( 0.000 0.000 0.219) 0.219 6.207 ( 0.000 0.000 0.230) 0.230 6.207 ( 0.000 -0.000 0.230) 0.230 6.346 ( -0.000 0.000 2.865) 2.865 6.408 ( -0.000 0.000 -0.117) 0.117 6.408 ( 0.000 -0.000 -0.117) 0.117 6.457 ( -0.000 -0.000 -3.734) 3.734 6.467 ( 0.000 0.000 -0.851) 0.851 6.467 ( -0.000 0.000 -0.851) 0.851 6.747 ( 0.000 0.000 -3.885) 3.885 ======================= Grid point 14 (5/12) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 12.654 7.306 9.909) 17.655 0.537 ( 10.688 6.171 10.581) 16.256 0.841 ( -5.716 -3.300 10.789) 12.648 0.844 ( -10.772 -6.219 7.709) 14.634 0.911 ( 13.782 7.957 16.714) 23.078 0.951 ( -2.777 -1.603 8.117) 8.728 1.032 ( -8.739 -5.045 6.863) 12.203 1.136 ( 2.438 1.408 -0.040) 2.815 1.224 ( -4.493 -2.594 -2.682) 5.840 1.290 ( -7.671 -4.429 -2.805) 9.292 1.298 ( 6.303 3.639 3.307) 7.994 1.392 ( 1.026 0.592 2.305) 2.591 1.410 ( -0.717 -0.414 0.026) 0.828 1.462 ( 0.515 0.297 -1.596) 1.703 1.531 ( 1.178 0.680 -2.570) 2.908 1.537 ( 0.938 0.541 -2.455) 2.683 1.569 ( 3.013 1.740 -3.163) 4.702 1.624 ( -1.565 -0.904 -2.377) 2.986 1.678 ( 0.120 0.069 -8.640) 8.641 1.709 ( -1.958 -1.130 -7.764) 8.087 1.717 ( 0.200 0.116 -3.852) 3.859 1.747 ( -2.405 -1.389 -2.597) 3.803 1.754 ( -2.037 -1.176 -9.813) 10.091 1.788 ( -2.610 -1.507 -4.603) 5.501 1.825 ( 0.541 0.312 -5.659) 5.693 1.846 ( -1.100 -0.635 -1.405) 1.894 1.862 ( -0.246 -0.142 -5.206) 5.214 1.886 ( 1.745 1.008 -6.073) 6.399 1.893 ( 0.545 0.314 -4.637) 4.679 1.923 ( 0.343 0.198 -5.334) 5.349 1.961 ( -1.375 -0.794 -2.651) 3.090 1.961 ( 1.000 0.577 -2.926) 3.146 1.990 ( -0.807 -0.466 -4.320) 4.419 2.028 ( -1.325 -0.765 -3.853) 4.146 2.035 ( -2.175 -1.255 1.154) 2.763 2.041 ( 0.193 0.112 -4.791) 4.797 2.067 ( 1.129 0.652 -1.721) 2.159 2.077 ( -1.433 -0.827 -6.927) 7.122 2.084 ( -0.179 -0.104 0.569) 0.605 2.098 ( 1.353 0.781 -5.389) 5.611 2.124 ( -1.307 -0.755 1.381) 2.045 2.149 ( 1.660 0.958 0.651) 2.024 2.151 ( 2.563 1.480 -4.430) 5.328 2.182 ( -1.094 -0.631 0.644) 1.418 2.213 ( 1.184 0.684 -0.697) 1.535 2.230 ( 1.491 0.861 1.295) 2.154 2.245 ( 2.866 1.655 -2.352) 4.060 2.255 ( -0.141 -0.081 -0.376) 0.410 2.268 ( -2.017 -1.165 2.022) 3.084 2.295 ( -1.549 -0.894 0.880) 1.993 2.320 ( -1.463 -0.845 1.119) 2.026 2.320 ( -2.513 -1.451 5.485) 6.206 2.337 ( -1.957 -1.130 2.305) 3.228 2.368 ( 1.920 1.109 2.591) 3.411 2.377 ( 1.001 0.578 3.056) 3.267 2.401 ( 0.811 0.468 1.918) 2.134 2.415 ( 2.200 1.270 2.976) 3.913 2.434 ( 0.848 0.490 1.050) 1.436 2.450 ( 2.177 1.257 3.869) 4.613 2.476 ( -0.778 -0.449 1.874) 2.078 2.500 ( 2.780 1.605 2.921) 4.341 2.532 ( 0.992 0.573 1.042) 1.548 2.550 ( 0.574 0.331 2.344) 2.436 2.555 ( 0.742 0.428 3.727) 3.824 2.586 ( -2.167 -1.251 4.087) 4.792 2.610 ( 1.228 0.709 1.787) 2.281 2.618 ( -0.913 -0.527 1.777) 2.066 2.646 ( 0.183 0.106 4.905) 4.910 2.670 ( -0.337 -0.194 5.992) 6.004 2.672 ( -1.515 -0.874 2.569) 3.108 2.707 ( 1.936 1.118 1.649) 2.778 2.718 ( 1.378 0.795 0.897) 1.826 2.731 ( -4.017 -2.319 -2.664) 5.349 2.759 ( 0.456 0.263 -0.580) 0.783 2.783 ( -0.512 -0.295 -1.806) 1.900 2.785 ( 3.045 1.758 0.765) 3.598 2.797 ( 0.272 0.157 -1.485) 1.517 2.819 ( 0.387 0.224 3.365) 3.394 2.820 ( -1.494 -0.863 -1.291) 2.155 2.850 ( -0.018 -0.010 0.476) 0.476 2.853 ( -2.825 -1.631 -1.650) 3.656 2.896 ( 1.731 0.999 -1.115) 2.288 2.900 ( 0.707 0.408 -0.150) 0.830 2.912 ( -1.289 -0.744 -0.557) 1.590 2.915 ( -1.560 -0.901 -0.427) 1.851 2.925 ( -2.506 -1.447 -0.328) 2.912 2.945 ( -2.405 -1.388 -0.615) 2.844 2.993 ( -0.246 -0.142 -0.273) 0.394 3.014 ( -1.301 -0.751 -2.393) 2.826 3.036 ( -0.052 -0.030 2.554) 2.554 3.046 ( -0.253 -0.146 1.713) 1.738 3.079 ( 0.034 0.019 1.301) 1.302 3.079 ( 0.147 0.085 1.655) 1.664 3.090 ( 0.511 0.295 3.011) 3.069 3.091 ( -0.717 -0.414 -0.889) 1.215 3.123 ( -0.192 -0.111 3.166) 3.174 3.128 ( 0.551 0.318 -0.063) 0.639 3.140 ( 1.502 0.867 0.211) 1.747 3.181 ( 0.816 0.471 0.735) 1.195 3.193 ( 2.788 1.610 0.580) 3.272 3.210 ( 1.807 1.043 0.465) 2.138 3.229 ( -0.319 -0.184 -0.311) 0.482 3.231 ( 0.890 0.514 5.083) 5.186 3.265 ( 0.805 0.464 0.814) 1.235 3.284 ( 1.297 0.749 0.935) 1.766 3.310 ( 1.113 0.643 3.670) 3.888 3.319 ( 2.578 1.488 0.703) 3.059 3.321 ( 0.456 0.263 0.274) 0.594 3.354 ( 0.961 0.555 0.519) 1.225 3.379 ( 1.178 0.680 0.510) 1.453 3.387 ( 2.002 1.156 1.967) 3.036 3.394 ( 1.158 0.669 -0.446) 1.410 3.412 ( 0.769 0.444 0.567) 1.054 3.447 ( 1.632 0.942 0.867) 2.074 3.447 ( -0.347 -0.200 1.561) 1.611 3.465 ( -0.245 -0.141 1.735) 1.758 3.478 ( 0.984 0.568 0.934) 1.471 3.521 ( 0.474 0.274 1.321) 1.430 3.538 ( -0.370 -0.213 1.405) 1.468 3.557 ( 0.410 0.237 -1.133) 1.228 3.609 ( -2.069 -1.195 -0.533) 2.448 3.633 ( -4.160 -2.402 -2.654) 5.488 3.641 ( -2.637 -1.523 -2.630) 4.024 3.665 ( -0.701 -0.405 -1.966) 2.127 3.678 ( -1.037 -0.599 -1.560) 1.967 3.700 ( -2.493 -1.440 -1.026) 3.056 3.708 ( -0.397 -0.229 -2.714) 2.753 3.730 ( -0.153 -0.089 -3.579) 3.583 3.749 ( -0.326 -0.188 -3.077) 3.100 3.773 ( -0.122 -0.070 -0.013) 0.141 3.774 ( -1.053 -0.608 -4.057) 4.235 3.803 ( -0.436 -0.252 -3.980) 4.012 3.819 ( -1.030 -0.595 -5.046) 5.184 3.830 ( 0.090 0.052 -2.072) 2.074 3.837 ( 0.498 0.288 -4.391) 4.428 3.853 ( -1.933 -1.116 -4.387) 4.922 3.884 ( 0.502 0.290 -0.569) 0.813 3.885 ( 0.394 0.228 -2.220) 2.266 3.896 ( 0.511 0.295 -0.833) 1.021 3.947 ( -0.214 -0.123 -0.249) 0.351 3.948 ( -0.334 -0.193 -1.807) 1.848 3.985 ( -1.531 -0.884 0.551) 1.852 4.014 ( 1.759 1.016 -4.103) 4.579 4.044 ( -0.141 -0.082 -2.864) 2.869 4.060 ( -0.745 -0.430 0.717) 1.120 4.079 ( -0.443 -0.256 -2.273) 2.329 4.086 ( -1.233 -0.712 0.627) 1.556 4.118 ( 0.370 0.214 1.890) 1.938 4.127 ( 1.627 0.939 3.848) 4.283 4.153 ( 1.078 0.622 0.961) 1.572 4.184 ( 1.150 0.664 -1.126) 1.741 4.190 ( 1.302 0.752 3.112) 3.456 4.218 ( -0.379 -0.219 2.697) 2.732 4.227 ( 1.253 0.723 3.734) 4.005 4.284 ( 3.896 2.250 -0.595) 4.538 4.313 ( -4.738 -2.736 6.477) 8.478 4.534 ( 1.671 0.965 -0.842) 2.105 4.535 ( 1.995 1.152 -1.345) 2.667 4.557 ( 0.945 0.545 -0.161) 1.103 4.580 ( -0.085 -0.049 -0.026) 0.102 4.584 ( -0.967 -0.559 -0.418) 1.193 4.586 ( -0.577 -0.333 0.122) 0.678 4.603 ( 0.239 0.138 -0.830) 0.875 4.629 ( -0.523 -0.302 -0.810) 1.010 4.640 ( 0.580 0.335 -2.801) 2.880 4.663 ( 2.326 1.343 -2.420) 3.615 4.753 ( -3.082 -1.780 -3.490) 4.985 4.773 ( -0.536 -0.309 -0.939) 1.124 4.998 ( -0.550 -0.318 0.657) 0.914 5.009 ( -0.016 -0.009 0.129) 0.131 5.023 ( 0.065 0.038 0.321) 0.330 5.048 ( -1.236 -0.713 -1.139) 1.826 5.062 ( -0.466 -0.269 -0.466) 0.712 5.121 ( 0.399 0.231 -0.653) 0.800 5.550 ( 2.245 1.296 2.104) 3.339 5.587 ( 1.813 1.047 4.266) 4.752 5.612 ( -0.475 -0.274 4.769) 4.800 5.618 ( -0.170 -0.098 4.255) 4.260 5.634 ( -0.322 -0.186 4.635) 4.650 5.636 ( -0.080 -0.046 5.186) 5.187 5.958 ( 0.073 0.042 1.327) 1.330 5.996 ( 0.056 0.033 0.069) 0.095 5.996 ( 0.424 0.245 0.208) 0.532 6.002 ( -0.835 -0.482 1.162) 1.510 6.027 ( -0.756 -0.437 3.003) 3.127 6.054 ( -0.396 -0.228 -1.779) 1.837 6.055 ( -0.827 -0.478 -1.163) 1.505 6.144 ( -0.173 -0.100 0.687) 0.715 6.145 ( -0.067 -0.038 0.242) 0.254 6.214 ( 0.370 0.214 0.505) 0.661 6.224 ( 0.406 0.235 -0.182) 0.503 6.351 ( 0.471 0.272 1.954) 2.028 6.384 ( -1.267 -0.731 0.506) 1.548 6.408 ( 0.457 0.264 -1.080) 1.202 6.428 ( -0.789 -0.455 -3.846) 3.953 6.481 ( 0.538 0.310 -0.837) 1.042 6.581 ( 4.862 2.807 -4.327) 7.088 6.708 ( -2.792 -1.612 -4.187) 5.284 ======================= Grid point 17 (6/12) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -0.720 -1.246 6.211) 6.376 0.697 ( 0.720 1.246 6.211) 6.376 0.700 ( 0.000 0.000 10.618) 10.618 0.812 ( -1.504 -2.605 8.675) 9.182 0.812 ( 1.504 2.605 8.675) 9.182 0.843 ( 0.000 0.000 14.161) 14.161 1.188 ( -2.470 -4.278 4.150) 6.452 1.188 ( 2.470 4.278 4.150) 6.452 1.252 ( -0.000 -0.000 -4.448) 4.448 1.296 ( -2.090 -3.620 0.042) 4.181 1.296 ( 2.090 3.620 0.042) 4.181 1.302 ( 0.000 0.000 2.089) 2.089 1.405 ( -0.531 -0.920 5.418) 5.521 1.405 ( 0.531 0.920 5.418) 5.521 1.530 ( -0.000 -0.000 -3.589) 3.589 1.590 ( -1.117 -1.935 -3.114) 3.833 1.590 ( 1.117 1.935 -3.114) 3.833 1.663 ( -0.000 -0.000 -0.250) 0.250 1.667 ( -0.894 -1.548 -5.467) 5.752 1.667 ( 0.894 1.548 -5.467) 5.752 1.681 ( -0.000 -0.000 -10.049) 10.049 1.703 ( -0.658 -1.139 -6.499) 6.630 1.703 ( 0.658 1.139 -6.499) 6.630 1.811 ( 0.000 0.000 -9.114) 9.114 1.831 ( -0.721 -1.248 -2.407) 2.805 1.831 ( 0.721 1.248 -2.407) 2.805 1.886 ( -0.000 -0.000 -2.218) 2.218 1.897 ( -0.000 -0.000 0.304) 0.304 1.905 ( -0.081 -0.140 -9.940) 9.941 1.905 ( 0.081 0.140 -9.940) 9.941 1.937 ( -0.000 -0.000 0.686) 0.686 1.966 ( -0.314 -0.544 -2.452) 2.531 1.966 ( 0.314 0.544 -2.452) 2.531 1.994 ( -0.000 -0.000 -4.585) 4.585 2.032 ( -0.930 -1.611 -5.202) 5.525 2.032 ( 0.930 1.611 -5.202) 5.525 2.082 ( -0.699 -1.210 -4.706) 4.910 2.082 ( 0.699 1.210 -4.706) 4.910 2.084 ( 0.000 0.000 -2.901) 2.901 2.132 ( -0.000 -0.000 0.266) 0.266 2.132 ( 0.000 0.000 0.915) 0.915 2.134 ( -0.066 -0.114 -2.472) 2.475 2.134 ( 0.066 0.114 -2.472) 2.475 2.209 ( 0.000 0.000 -2.104) 2.104 2.224 ( -0.824 -1.428 1.149) 2.010 2.224 ( 0.824 1.428 1.149) 2.010 2.250 ( -0.368 -0.638 -0.320) 0.803 2.250 ( 0.368 0.638 -0.320) 0.803 2.272 ( -0.000 -0.000 3.664) 3.664 2.303 ( -0.569 -0.986 2.517) 2.763 2.303 ( 0.569 0.986 2.517) 2.763 2.324 ( -0.000 -0.000 -0.154) 0.154 2.352 ( -0.000 -0.000 4.928) 4.928 2.355 ( -0.568 -0.985 3.719) 3.889 2.355 ( 0.568 0.985 3.719) 3.889 2.428 ( -0.560 -0.970 0.943) 1.464 2.428 ( 0.560 0.970 0.943) 1.464 2.451 ( -0.000 -0.000 2.592) 2.592 2.487 ( -0.046 -0.080 3.221) 3.222 2.487 ( 0.046 0.080 3.221) 3.222 2.527 ( -0.206 -0.357 2.885) 2.914 2.527 ( 0.206 0.357 2.885) 2.914 2.535 ( 0.000 0.000 0.821) 0.821 2.554 ( -0.000 -0.000 -2.304) 2.304 2.609 ( -0.077 -0.133 3.244) 3.248 2.609 ( 0.077 0.133 3.244) 3.248 2.624 ( 0.000 0.000 4.107) 4.107 2.656 ( -1.684 -2.917 -0.000) 3.369 2.656 ( 1.684 2.917 -0.000) 3.369 2.681 ( -0.227 -0.393 5.491) 5.510 2.681 ( 0.227 0.393 5.491) 5.510 2.709 ( -0.000 -0.000 2.563) 2.563 2.755 ( -0.671 -1.161 -0.058) 1.342 2.755 ( 0.671 1.161 -0.058) 1.342 2.769 ( -0.000 -0.000 -0.181) 0.181 2.782 ( -0.223 -0.387 -2.203) 2.248 2.782 ( 0.223 0.387 -2.203) 2.248 2.820 ( -0.171 -0.296 0.399) 0.525 2.820 ( 0.171 0.296 0.399) 0.525 2.839 ( -0.000 -0.000 -0.036) 0.036 2.864 ( -0.000 -0.000 -0.455) 0.455 2.865 ( -0.560 -0.970 -0.075) 1.122 2.865 ( 0.560 0.970 -0.075) 1.122 2.907 ( -1.123 -1.945 1.629) 2.774 2.907 ( 1.123 1.945 1.629) 2.774 2.924 ( -0.000 -0.000 -2.293) 2.293 2.946 ( -0.000 -0.000 1.441) 1.441 3.010 ( -0.000 -0.000 -0.718) 0.718 3.017 ( -0.381 -0.660 -0.650) 1.002 3.017 ( 0.381 0.660 -0.650) 1.002 3.020 ( 0.000 0.000 1.957) 1.957 3.072 ( -0.545 -0.945 1.018) 1.492 3.072 ( 0.545 0.945 1.018) 1.492 3.108 ( -0.487 -0.844 1.360) 1.673 3.108 ( 0.487 0.844 1.360) 1.673 3.132 ( -0.000 -0.000 3.689) 3.689 3.133 ( -0.000 -0.000 0.531) 0.531 3.153 ( -0.031 -0.053 0.840) 0.842 3.153 ( 0.031 0.053 0.840) 0.842 3.218 ( -0.000 -0.000 4.914) 4.914 3.221 ( -0.000 -0.000 2.907) 2.907 3.247 ( -0.662 -1.147 -0.877) 1.589 3.247 ( 0.662 1.147 -0.877) 1.589 3.289 ( -0.000 -0.000 -2.214) 2.214 3.305 ( -0.052 -0.090 0.157) 0.189 3.305 ( 0.052 0.090 0.157) 0.189 3.340 ( 0.000 0.000 -0.855) 0.855 3.346 ( -0.041 -0.071 0.624) 0.630 3.346 ( 0.041 0.071 0.624) 0.630 3.376 ( -0.463 -0.801 1.140) 1.468 3.376 ( 0.463 0.801 1.140) 1.468 3.421 ( -0.394 -0.682 0.851) 1.159 3.421 ( 0.394 0.682 0.851) 1.159 3.433 ( -0.000 -0.000 1.424) 1.424 3.466 ( -0.688 -1.191 1.840) 2.298 3.466 ( 0.688 1.191 1.840) 2.298 3.506 ( -0.000 -0.000 2.416) 2.416 3.526 ( -0.032 -0.055 1.597) 1.598 3.526 ( 0.032 0.055 1.597) 1.598 3.578 ( -0.103 -0.179 -2.016) 2.026 3.578 ( 0.103 0.179 -2.016) 2.026 3.608 ( -0.000 -0.000 -1.833) 1.833 3.610 ( -0.000 -0.000 2.026) 2.026 3.663 ( -0.000 -0.000 -1.959) 1.959 3.685 ( -0.532 -0.921 -3.184) 3.357 3.685 ( 0.532 0.921 -3.184) 3.357 3.691 ( 0.000 0.000 -2.636) 2.636 3.734 ( -0.638 -1.106 -2.121) 2.475 3.734 ( 0.638 1.106 -2.121) 2.475 3.763 ( -0.852 -1.476 -2.562) 3.077 3.763 ( 0.852 1.476 -2.562) 3.077 3.785 ( -0.000 -0.000 -6.471) 6.471 3.809 ( -0.213 -0.369 -7.386) 7.399 3.809 ( 0.213 0.369 -7.386) 7.399 3.870 ( -0.000 -0.000 1.209) 1.209 3.871 ( -0.352 -0.610 0.140) 0.719 3.871 ( 0.352 0.610 0.140) 0.719 3.898 ( -0.110 -0.191 -0.601) 0.640 3.898 ( 0.110 0.191 -0.601) 0.640 3.952 ( -0.427 -0.739 -1.553) 1.772 3.952 ( 0.427 0.739 -1.553) 1.772 3.968 ( -0.000 -0.000 0.449) 0.449 3.990 ( -0.000 -0.000 -4.302) 4.302 4.058 ( -0.649 -1.124 -2.693) 2.989 4.058 ( 0.649 1.124 -2.693) 2.989 4.080 ( -0.000 -0.000 -2.690) 2.690 4.081 ( -0.000 -0.000 -0.637) 0.637 4.102 ( -0.135 -0.235 2.679) 2.693 4.102 ( 0.135 0.235 2.679) 2.693 4.172 ( 0.000 0.000 0.260) 0.260 4.182 ( -1.506 -2.609 6.286) 6.971 4.182 ( 1.506 2.609 6.286) 6.971 4.219 ( -0.000 -0.000 1.569) 1.569 4.274 ( -0.000 -0.000 4.690) 4.690 4.309 ( -0.455 -0.788 -1.307) 1.593 4.309 ( 0.455 0.788 -1.307) 1.593 4.547 ( -0.309 -0.535 0.075) 0.623 4.547 ( 0.309 0.535 0.075) 0.623 4.565 ( -0.216 -0.374 -0.115) 0.447 4.565 ( 0.216 0.374 -0.115) 0.447 4.572 ( -0.000 -0.000 -1.466) 1.466 4.606 ( -0.060 -0.104 -0.564) 0.577 4.606 ( 0.060 0.104 -0.564) 0.577 4.607 ( -0.000 -0.000 1.716) 1.716 4.669 ( -0.000 -0.000 -4.451) 4.451 4.701 ( -0.879 -1.523 -3.274) 3.716 4.701 ( 0.879 1.523 -3.274) 3.716 4.759 ( -0.000 -0.000 -0.690) 0.690 4.998 ( -0.258 -0.446 0.241) 0.569 4.998 ( 0.258 0.446 0.241) 0.569 5.024 ( -0.000 -0.000 0.293) 0.293 5.049 ( -0.359 -0.622 -0.681) 0.990 5.049 ( 0.359 0.622 -0.681) 0.990 5.124 ( -0.000 -0.000 -0.680) 0.680 5.572 ( -0.000 -0.000 2.767) 2.767 5.605 ( -0.131 -0.226 4.915) 4.921 5.605 ( 0.131 0.226 4.915) 4.921 5.624 ( -0.331 -0.573 4.606) 4.653 5.624 ( 0.331 0.573 4.606) 4.653 5.635 ( -0.000 -0.000 4.290) 4.290 5.959 ( -0.000 -0.000 0.551) 0.551 5.993 ( -0.000 -0.000 0.939) 0.939 6.001 ( -0.009 -0.016 -0.044) 0.048 6.001 ( 0.009 0.016 -0.044) 0.048 6.021 ( -0.000 -0.000 2.926) 2.926 6.047 ( -0.018 -0.032 -1.139) 1.140 6.047 ( 0.018 0.032 -1.139) 1.140 6.143 ( -0.023 -0.040 0.586) 0.588 6.143 ( 0.023 0.040 0.586) 0.588 6.223 ( -0.189 -0.328 0.356) 0.520 6.223 ( 0.189 0.328 0.356) 0.520 6.362 ( -0.000 -0.000 0.824) 0.824 6.384 ( -0.438 -0.759 0.559) 1.040 6.384 ( 0.438 0.759 0.559) 1.040 6.420 ( -0.000 -0.000 -4.805) 4.805 6.503 ( -0.000 -0.000 -0.973) 0.973 6.650 ( -1.662 -2.879 -4.521) 5.612 6.650 ( 1.662 2.879 -4.521) 5.612 ======================= Grid point 26 (7/12) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 0.000 13.338) 13.338 0.611 ( -0.000 0.000 13.338) 13.338 1.023 ( 0.000 0.000 -1.243) 1.243 1.105 ( 0.000 0.000 0.640) 0.640 1.105 ( 0.000 -0.000 0.640) 0.640 1.153 ( 0.000 -0.000 5.512) 5.512 1.153 ( 0.000 -0.000 5.512) 5.512 1.178 ( -0.000 0.000 -6.843) 6.843 1.206 ( 0.000 -0.000 7.879) 7.879 1.251 ( 0.000 0.000 15.012) 15.012 1.364 ( 0.000 0.000 -12.939) 12.939 1.364 ( -0.000 0.000 -12.939) 12.939 1.376 ( 0.000 0.000 -2.122) 2.122 1.376 ( 0.000 -0.000 -2.122) 2.122 1.392 ( 0.000 0.000 -2.546) 2.546 1.422 ( -0.000 0.000 -2.187) 2.187 1.422 ( -0.000 0.000 -2.187) 2.187 1.510 ( 0.000 0.000 -8.195) 8.195 1.510 ( 0.000 -0.000 -8.195) 8.195 1.624 ( 0.000 -0.000 -8.081) 8.081 1.624 ( -0.000 -0.000 -8.081) 8.081 1.671 ( 0.000 -0.000 -4.944) 4.944 1.671 ( -0.000 0.000 -4.944) 4.944 1.742 ( 0.000 -0.000 1.492) 1.492 1.742 ( 0.000 -0.000 1.492) 1.492 1.752 ( 0.000 0.000 -5.726) 5.726 1.760 ( 0.000 0.000 -14.662) 14.662 1.761 ( -0.000 -0.000 -5.236) 5.236 1.832 ( -0.000 0.000 -7.248) 7.248 1.904 ( 0.000 0.000 0.794) 0.794 1.904 ( 0.000 0.000 0.794) 0.794 1.915 ( 0.000 0.000 -0.186) 0.186 1.915 ( -0.000 0.000 -0.186) 0.186 1.968 ( 0.000 0.000 -3.382) 3.382 2.011 ( 0.000 -0.000 -4.337) 4.337 2.011 ( 0.000 0.000 -4.337) 4.337 2.034 ( 0.000 0.000 1.262) 1.262 2.073 ( 0.000 -0.000 1.512) 1.512 2.073 ( 0.000 -0.000 1.512) 1.512 2.121 ( 0.000 -0.000 2.925) 2.925 2.121 ( 0.000 0.000 2.925) 2.925 2.130 ( 0.000 -0.000 2.611) 2.611 2.168 ( 0.000 -0.000 2.586) 2.586 2.174 ( -0.000 0.000 1.015) 1.015 2.174 ( 0.000 0.000 1.015) 1.015 2.239 ( 0.000 0.000 4.453) 4.453 2.239 ( 0.000 -0.000 4.453) 4.453 2.286 ( -0.000 -0.000 -0.221) 0.221 2.289 ( 0.000 0.000 2.788) 2.788 2.319 ( 0.000 0.000 0.897) 0.897 2.319 ( -0.000 -0.000 0.897) 0.897 2.350 ( -0.000 -0.000 1.116) 1.116 2.387 ( 0.000 0.000 0.187) 0.187 2.410 ( 0.000 -0.000 2.702) 2.702 2.410 ( 0.000 0.000 2.702) 2.702 2.476 ( -0.000 -0.000 0.190) 0.190 2.490 ( 0.000 0.000 5.161) 5.161 2.522 ( 0.000 0.000 1.850) 1.850 2.537 ( -0.000 -0.000 5.356) 5.356 2.537 ( 0.000 -0.000 5.356) 5.356 2.552 ( -0.000 0.000 3.092) 3.092 2.552 ( 0.000 0.000 3.092) 3.092 2.612 ( 0.000 0.000 -3.398) 3.398 2.612 ( 0.000 -0.000 -3.398) 3.398 2.629 ( 0.000 0.000 1.638) 1.638 2.629 ( 0.000 0.000 1.638) 1.638 2.637 ( 0.000 0.000 2.995) 2.995 2.656 ( 0.000 -0.000 3.774) 3.774 2.660 ( 0.000 -0.000 -1.068) 1.068 2.684 ( 0.000 0.000 -1.971) 1.971 2.684 ( 0.000 0.000 -1.971) 1.971 2.693 ( -0.000 0.000 -7.046) 7.046 2.709 ( 0.000 0.000 -0.910) 0.910 2.709 ( 0.000 0.000 -0.910) 0.910 2.782 ( 0.000 -0.000 3.897) 3.897 2.815 ( 0.000 0.000 5.340) 5.340 2.818 ( 0.000 -0.000 -1.779) 1.779 2.818 ( -0.000 0.000 -1.779) 1.779 2.823 ( 0.000 -0.000 1.061) 1.061 2.841 ( 0.000 0.000 1.474) 1.474 2.841 ( -0.000 0.000 1.474) 1.474 2.915 ( 0.000 -0.000 -1.165) 1.165 2.927 ( -0.000 -0.000 4.515) 4.515 2.927 ( -0.000 0.000 4.515) 4.515 2.968 ( 0.000 0.000 3.874) 3.874 2.983 ( 0.000 0.000 -1.904) 1.904 2.983 ( 0.000 -0.000 -1.904) 1.904 3.030 ( -0.000 0.000 -1.256) 1.256 3.030 ( 0.000 0.000 -1.256) 1.256 3.034 ( 0.000 0.000 -1.380) 1.380 3.045 ( 0.000 -0.000 -3.327) 3.327 3.062 ( -0.000 0.000 3.068) 3.068 3.062 ( 0.000 -0.000 3.068) 3.068 3.100 ( 0.000 0.000 1.090) 1.090 3.134 ( 0.000 0.000 2.745) 2.745 3.141 ( 0.000 0.000 -0.017) 0.017 3.141 ( -0.000 0.000 -0.017) 0.017 3.196 ( 0.000 0.000 1.864) 1.864 3.196 ( -0.000 0.000 1.864) 1.864 3.224 ( 0.000 -0.000 7.446) 7.446 3.244 ( 0.000 -0.000 -0.001) 0.001 3.244 ( -0.000 0.000 -0.001) 0.001 3.249 ( -0.000 -0.000 6.480) 6.480 3.257 ( 0.000 -0.000 -2.401) 2.401 3.257 ( -0.000 0.000 -2.401) 2.401 3.306 ( 0.000 0.000 2.369) 2.369 3.306 ( 0.000 -0.000 2.369) 2.369 3.359 ( -0.000 -0.000 3.946) 3.946 3.359 ( 0.000 0.000 3.946) 3.946 3.395 ( -0.000 -0.000 1.406) 1.406 3.397 ( -0.000 -0.000 1.452) 1.452 3.397 ( -0.000 -0.000 1.452) 1.452 3.444 ( 0.000 0.000 -1.448) 1.448 3.452 ( 0.000 0.000 1.819) 1.819 3.456 ( 0.000 0.000 -1.309) 1.309 3.456 ( -0.000 0.000 -1.309) 1.309 3.483 ( 0.000 0.000 -1.476) 1.476 3.483 ( 0.000 0.000 -1.476) 1.476 3.483 ( 0.000 -0.000 -11.429) 11.429 3.584 ( -0.000 0.000 -3.340) 3.340 3.584 ( -0.000 0.000 -3.340) 3.340 3.626 ( -0.000 -0.000 -3.518) 3.518 3.626 ( 0.000 -0.000 -3.518) 3.518 3.639 ( 0.000 -0.000 -4.940) 4.940 3.646 ( 0.000 -0.000 -7.804) 7.804 3.683 ( -0.000 0.000 0.338) 0.338 3.689 ( -0.000 0.000 1.507) 1.507 3.696 ( 0.000 -0.000 -2.753) 2.753 3.715 ( 0.000 0.000 -0.201) 0.201 3.715 ( 0.000 0.000 -0.201) 0.201 3.733 ( 0.000 0.000 -3.086) 3.086 3.733 ( 0.000 -0.000 -3.086) 3.086 3.779 ( 0.000 -0.000 -1.093) 1.093 3.779 ( 0.000 0.000 -1.093) 1.093 3.779 ( 0.000 0.000 7.156) 7.156 3.815 ( 0.000 0.000 -4.093) 4.093 3.815 ( 0.000 -0.000 -4.093) 4.093 3.869 ( 0.000 0.000 -0.547) 0.547 3.869 ( 0.000 0.000 -0.547) 0.547 3.951 ( 0.000 -0.000 -0.174) 0.174 3.961 ( 0.000 -0.000 -2.952) 2.952 3.961 ( 0.000 0.000 -2.952) 2.952 4.008 ( 0.000 0.000 1.593) 1.593 4.008 ( -0.000 0.000 1.593) 1.593 4.030 ( 0.000 -0.000 -2.918) 2.918 4.074 ( 0.000 0.000 -0.682) 0.682 4.099 ( 0.000 -0.000 -0.741) 0.741 4.099 ( 0.000 0.000 -0.741) 0.741 4.136 ( -0.000 0.000 1.055) 1.055 4.149 ( 0.000 -0.000 2.826) 2.826 4.253 ( 0.000 0.000 4.033) 4.033 4.253 ( 0.000 0.000 4.033) 4.033 4.279 ( -0.000 -0.000 3.389) 3.389 4.280 ( 0.000 0.000 3.515) 3.515 4.280 ( 0.000 -0.000 3.515) 3.515 4.443 ( 0.000 -0.000 1.041) 1.041 4.463 ( 0.000 0.000 -1.855) 1.855 4.463 ( -0.000 0.000 -1.855) 1.855 4.507 ( 0.000 0.000 -3.281) 3.281 4.507 ( 0.000 0.000 -3.281) 3.281 4.556 ( 0.000 0.000 1.053) 1.053 4.613 ( 0.000 0.000 -0.511) 0.511 4.619 ( -0.000 0.000 -0.613) 0.613 4.632 ( 0.000 -0.000 -1.279) 1.279 4.642 ( 0.000 0.000 2.002) 2.002 4.642 ( 0.000 0.000 2.002) 2.002 4.751 ( 0.000 0.000 -1.869) 1.869 4.751 ( 0.000 0.000 -1.869) 1.869 5.029 ( -0.000 0.000 1.217) 1.217 5.029 ( 0.000 0.000 1.217) 1.217 5.033 ( 0.000 0.000 0.785) 0.785 5.067 ( 0.000 -0.000 -0.088) 0.088 5.067 ( -0.000 -0.000 -0.088) 0.088 5.096 ( 0.000 0.000 -1.047) 1.047 5.518 ( 0.000 0.000 0.473) 0.473 5.575 ( 0.000 0.000 -0.671) 0.671 5.711 ( 0.000 0.000 4.213) 4.213 5.711 ( 0.000 -0.000 4.213) 4.213 5.729 ( 0.000 -0.000 3.990) 3.990 5.729 ( 0.000 0.000 3.990) 3.990 5.982 ( 0.000 -0.000 -0.116) 0.116 5.982 ( 0.000 -0.000 -0.116) 0.116 6.022 ( 0.000 -0.000 -1.762) 1.762 6.022 ( 0.000 -0.000 -1.762) 1.762 6.037 ( 0.000 -0.000 4.928) 4.928 6.071 ( 0.000 0.000 1.878) 1.878 6.125 ( 0.000 -0.000 5.072) 5.072 6.160 ( 0.000 -0.000 1.134) 1.134 6.160 ( 0.000 0.000 1.134) 1.134 6.210 ( -0.000 0.000 -0.016) 0.016 6.210 ( -0.000 -0.000 -0.016) 0.016 6.380 ( 0.000 0.000 -4.182) 4.182 6.408 ( 0.000 0.000 0.096) 0.096 6.408 ( 0.000 0.000 0.096) 0.096 6.417 ( -0.000 -0.000 4.466) 4.466 6.447 ( 0.000 0.000 -1.177) 1.177 6.447 ( 0.000 0.000 -1.177) 1.177 6.666 ( 0.000 0.000 -4.320) 4.320 ======================= Grid point 27 (8/12) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 7.539 4.353 9.706) 13.038 0.726 ( 6.199 3.579 9.395) 11.811 0.982 ( -4.408 -2.545 3.101) 5.960 0.992 ( -9.152 -5.284 6.169) 12.237 1.065 ( 0.588 0.339 -3.719) 3.781 1.090 ( 0.001 0.001 7.328) 7.328 1.133 ( -2.176 -1.256 -2.071) 3.256 1.195 ( -3.887 -2.244 7.394) 8.650 1.233 ( 3.144 1.815 -1.373) 3.882 1.264 ( 0.991 0.572 9.028) 9.100 1.347 ( 1.095 0.632 -2.093) 2.446 1.373 ( 1.512 0.873 -5.462) 5.734 1.374 ( 1.073 0.619 -10.509) 10.582 1.393 ( 0.857 0.495 -7.076) 7.145 1.409 ( 2.819 1.628 -3.063) 4.469 1.458 ( -0.666 -0.385 -1.238) 1.457 1.478 ( -0.931 -0.537 -4.246) 4.380 1.535 ( 2.174 1.255 -6.404) 6.878 1.547 ( 3.288 1.898 -9.888) 10.592 1.583 ( -2.362 -1.364 -4.689) 5.425 1.602 ( -1.670 -0.964 -9.075) 9.278 1.645 ( -1.376 -0.794 -7.508) 7.674 1.658 ( -2.008 -1.159 1.206) 2.613 1.687 ( -2.049 -1.183 -7.497) 7.861 1.725 ( -1.716 -0.990 -3.114) 3.691 1.727 ( -0.203 -0.117 -4.090) 4.096 1.752 ( 0.718 0.414 -2.117) 2.273 1.769 ( 1.157 0.668 -7.213) 7.336 1.858 ( 0.571 0.330 -1.494) 1.633 1.860 ( -0.202 -0.116 -0.961) 0.989 1.905 ( -1.433 -0.827 -2.805) 3.257 1.929 ( 0.447 0.258 0.166) 0.542 1.942 ( -0.702 -0.405 -1.277) 1.512 1.953 ( -2.348 -1.356 -1.043) 2.905 1.971 ( -0.057 -0.033 -0.481) 0.486 2.000 ( -2.230 -1.288 -2.955) 3.920 2.006 ( 1.843 1.064 -2.128) 3.010 2.070 ( 0.076 0.044 0.415) 0.424 2.092 ( -1.064 -0.614 0.696) 1.412 2.100 ( 0.406 0.235 1.088) 1.185 2.104 ( -0.795 -0.459 0.876) 1.269 2.129 ( -0.184 -0.106 1.277) 1.294 2.149 ( -0.801 -0.463 1.419) 1.694 2.209 ( -0.037 -0.021 1.272) 1.273 2.219 ( 3.270 1.888 1.285) 3.989 2.268 ( 0.810 0.468 2.820) 2.971 2.274 ( 1.984 1.146 3.556) 4.230 2.291 ( 1.379 0.796 3.737) 4.062 2.296 ( -0.942 -0.544 0.994) 1.473 2.325 ( 1.912 1.104 3.784) 4.381 2.349 ( 0.819 0.473 2.119) 2.320 2.371 ( -0.324 -0.187 2.314) 2.344 2.397 ( 1.796 1.037 1.694) 2.678 2.429 ( -0.005 -0.003 2.949) 2.949 2.450 ( 1.739 1.004 0.828) 2.172 2.457 ( -1.969 -1.137 5.827) 6.254 2.480 ( 0.346 0.200 1.186) 1.251 2.493 ( -0.941 -0.543 5.457) 5.565 2.502 ( -2.317 -1.337 0.866) 2.812 2.507 ( 0.627 0.362 1.688) 1.837 2.539 ( -1.374 -0.793 1.448) 2.148 2.541 ( 1.939 1.119 2.319) 3.223 2.585 ( -1.006 -0.581 1.249) 1.706 2.585 ( -0.954 -0.551 0.379) 1.165 2.628 ( 0.859 0.496 1.449) 1.756 2.649 ( -0.891 -0.514 0.498) 1.143 2.650 ( -0.346 -0.200 0.386) 0.555 2.664 ( 0.834 0.481 -2.689) 2.856 2.683 ( 1.178 0.680 -1.366) 1.927 2.684 ( 1.541 0.890 -2.110) 2.760 2.707 ( -2.869 -1.657 1.043) 3.474 2.709 ( -0.630 -0.364 -0.780) 1.067 2.732 ( 0.972 0.561 -1.007) 1.507 2.737 ( 1.278 0.738 0.465) 1.547 2.747 ( -0.284 -0.164 -2.247) 2.271 2.783 ( -1.470 -0.849 -0.011) 1.697 2.797 ( -1.244 -0.718 1.059) 1.785 2.815 ( 2.500 1.444 1.723) 3.362 2.857 ( 1.251 0.722 -1.658) 2.199 2.869 ( 1.890 1.091 2.186) 3.089 2.880 ( -0.820 -0.473 1.326) 1.629 2.894 ( 0.817 0.471 1.169) 1.502 2.904 ( -2.189 -1.264 2.722) 3.714 2.923 ( -1.860 -1.074 -0.574) 2.223 2.936 ( -1.839 -1.061 1.271) 2.474 2.952 ( -0.604 -0.349 2.795) 2.881 2.971 ( -2.117 -1.222 -1.318) 2.777 2.975 ( 1.143 0.660 3.656) 3.887 3.007 ( -2.015 -1.163 0.745) 2.443 3.053 ( -0.190 -0.109 0.329) 0.395 3.055 ( 2.260 1.305 -2.673) 3.736 3.075 ( 0.639 0.369 -0.066) 0.740 3.081 ( 0.155 0.090 -0.002) 0.179 3.107 ( 1.496 0.864 0.843) 1.922 3.132 ( -0.083 -0.048 2.341) 2.343 3.146 ( 1.309 0.756 1.908) 2.434 3.151 ( -2.418 -1.396 0.923) 2.940 3.174 ( -1.509 -0.871 -1.782) 2.493 3.185 ( -0.447 -0.258 1.682) 1.760 3.208 ( -1.583 -0.914 2.893) 3.423 3.222 ( 2.951 1.704 1.567) 3.750 3.251 ( 2.167 1.251 1.555) 2.946 3.291 ( 2.042 1.179 1.176) 2.635 3.300 ( 0.403 0.233 1.969) 2.023 3.324 ( 1.225 0.707 0.210) 1.430 3.337 ( -0.423 -0.244 1.439) 1.520 3.340 ( 0.692 0.400 -0.936) 1.231 3.344 ( -1.400 -0.808 3.709) 4.046 3.363 ( 1.924 1.111 0.778) 2.354 3.401 ( 0.073 0.042 0.249) 0.263 3.402 ( -0.062 -0.036 1.679) 1.680 3.416 ( 1.652 0.954 -1.009) 2.158 3.443 ( -0.738 -0.426 1.566) 1.783 3.451 ( 1.547 0.893 -0.771) 1.945 3.458 ( 0.037 0.021 -0.722) 0.724 3.482 ( -0.254 -0.147 -1.192) 1.227 3.488 ( 2.260 1.305 0.330) 2.630 3.516 ( 2.383 1.376 -0.915) 2.900 3.519 ( 2.574 1.486 -6.177) 6.855 3.556 ( -2.671 -1.542 -3.434) 4.616 3.569 ( -1.168 -0.674 -0.244) 1.370 3.574 ( 0.008 0.005 -4.334) 4.334 3.587 ( -0.912 -0.527 -1.968) 2.232 3.617 ( -2.771 -1.600 -0.165) 3.204 3.640 ( -3.114 -1.798 -2.641) 4.461 3.659 ( -0.105 -0.061 -2.880) 2.883 3.672 ( -0.625 -0.361 -1.528) 1.690 3.680 ( -0.042 -0.024 -2.539) 2.539 3.688 ( -1.105 -0.638 -0.797) 1.505 3.692 ( -0.858 -0.495 -1.965) 2.201 3.703 ( -0.822 -0.474 -1.693) 1.940 3.745 ( 0.141 0.081 -1.323) 1.333 3.773 ( -0.022 -0.013 -1.180) 1.180 3.783 ( -1.104 -0.637 -0.966) 1.599 3.788 ( -0.760 -0.439 -2.684) 2.824 3.847 ( 0.722 0.417 0.399) 0.924 3.857 ( 2.073 1.197 -1.411) 2.779 3.870 ( 1.067 0.616 -0.701) 1.417 3.889 ( 0.684 0.395 -0.539) 0.956 3.918 ( -1.562 -0.902 -1.457) 2.319 3.927 ( 0.387 0.224 -2.707) 2.744 3.946 ( -0.936 -0.540 -2.025) 2.295 3.990 ( -1.254 -0.724 -1.027) 1.776 4.000 ( -0.265 -0.153 1.516) 1.547 4.034 ( -0.081 -0.047 -1.547) 1.550 4.048 ( -1.058 -0.611 -0.976) 1.563 4.101 ( -1.767 -1.020 1.180) 2.357 4.124 ( 1.323 0.764 -1.653) 2.250 4.145 ( 0.606 0.350 0.386) 0.799 4.161 ( 0.817 0.472 0.226) 0.970 4.240 ( -0.650 -0.375 4.746) 4.805 4.255 ( 0.397 0.229 3.658) 3.687 4.277 ( -0.167 -0.096 3.598) 3.603 4.306 ( 1.208 0.698 2.307) 2.696 4.312 ( 2.759 1.593 3.767) 4.934 4.405 ( -2.782 -1.606 2.868) 4.306 4.504 ( 2.538 1.466 -1.641) 3.359 4.515 ( 3.462 1.999 -1.058) 4.136 4.546 ( 1.415 0.817 -1.934) 2.532 4.559 ( 2.858 1.650 -2.457) 4.114 4.574 ( 1.474 0.851 -0.226) 1.716 4.585 ( -2.293 -1.324 0.120) 2.650 4.586 ( -1.820 -1.051 -0.031) 2.102 4.612 ( 0.457 0.264 -0.915) 1.056 4.618 ( -1.358 -0.784 -0.283) 1.593 4.654 ( -0.251 -0.145 1.285) 1.318 4.697 ( -4.074 -2.352 -2.787) 5.468 4.750 ( -0.052 -0.030 -1.478) 1.480 5.014 ( -0.538 -0.311 0.479) 0.785 5.016 ( -0.563 -0.325 1.166) 1.335 5.033 ( 0.050 0.029 0.790) 0.792 5.034 ( -1.365 -0.788 -0.405) 1.628 5.055 ( -0.691 -0.399 -0.274) 0.844 5.103 ( 0.321 0.186 -1.141) 1.200 5.582 ( 3.351 1.935 1.227) 4.060 5.636 ( 3.695 2.133 0.464) 4.292 5.693 ( -1.200 -0.693 3.342) 3.618 5.699 ( -0.546 -0.315 3.948) 3.998 5.715 ( -1.568 -0.906 3.289) 3.755 5.728 ( -0.093 -0.054 3.788) 3.789 5.990 ( 0.383 0.221 -0.022) 0.443 5.991 ( 0.839 0.484 1.175) 1.523 6.020 ( -0.577 -0.333 0.453) 0.805 6.020 ( 0.214 0.123 0.178) 0.304 6.026 ( -0.473 -0.273 1.720) 1.804 6.047 ( -1.374 -0.793 1.063) 1.910 6.101 ( -0.898 -0.518 4.400) 4.521 6.159 ( -0.025 -0.014 1.204) 1.204 6.168 ( 0.148 0.085 1.797) 1.805 6.219 ( 0.540 0.312 -0.067) 0.627 6.221 ( 0.531 0.307 -0.139) 0.629 6.348 ( -1.181 -0.682 -3.848) 4.083 6.395 ( -0.605 -0.349 1.799) 1.929 6.408 ( 0.100 0.058 0.080) 0.140 6.411 ( -0.233 -0.135 3.072) 3.084 6.461 ( 0.541 0.312 -1.183) 1.338 6.518 ( 3.762 2.172 -2.717) 5.123 6.628 ( -2.742 -1.583 -4.055) 5.144 ======================= Grid point 30 (9/12) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.149 -0.259 5.617) 5.625 0.812 ( 0.149 0.259 5.617) 5.625 0.919 ( -0.000 -0.000 10.914) 10.914 0.960 ( -0.372 -0.645 6.460) 6.503 0.960 ( 0.372 0.645 6.460) 6.503 1.013 ( -0.000 -0.000 0.197) 0.197 1.220 ( -0.000 -0.000 4.548) 4.548 1.232 ( -0.945 -1.636 -0.546) 1.967 1.232 ( 0.945 1.637 -0.546) 1.967 1.293 ( -0.000 -0.000 -3.130) 3.130 1.305 ( -0.272 -0.470 -1.426) 1.526 1.305 ( 0.272 0.470 -1.426) 1.526 1.416 ( -0.304 -0.527 -6.764) 6.792 1.416 ( 0.304 0.527 -6.764) 6.792 1.426 ( -0.000 -0.000 -7.514) 7.514 1.504 ( -0.688 -1.192 -1.345) 1.924 1.504 ( 0.688 1.192 -1.345) 1.924 1.522 ( -0.000 -0.000 -9.207) 9.207 1.553 ( -1.308 -2.265 -8.399) 8.797 1.553 ( 1.308 2.265 -8.399) 8.797 1.597 ( -0.000 -0.000 -7.599) 7.599 1.615 ( -0.000 -0.000 -6.870) 6.870 1.672 ( -0.397 -0.688 2.941) 3.047 1.672 ( 0.397 0.688 2.941) 3.047 1.708 ( -1.237 -2.143 -7.720) 8.106 1.708 ( 1.237 2.143 -7.720) 8.106 1.777 ( -0.196 -0.339 -3.594) 3.615 1.777 ( 0.196 0.339 -3.594) 3.615 1.869 ( -0.000 -0.000 -0.254) 0.254 1.884 ( -1.578 -2.734 -3.059) 4.396 1.884 ( 1.578 2.734 -3.059) 4.396 1.904 ( -0.000 -0.000 0.421) 0.421 1.926 ( -0.000 -0.000 1.856) 1.856 1.954 ( -1.281 -2.218 -1.665) 3.055 1.954 ( 1.281 2.218 -1.665) 3.055 1.956 ( -0.000 -0.000 -0.836) 0.836 2.056 ( -1.023 -1.772 -0.414) 2.087 2.056 ( 1.023 1.772 -0.414) 2.087 2.068 ( -0.000 -0.000 -1.130) 1.130 2.100 ( -0.055 -0.096 -0.400) 0.415 2.100 ( 0.055 0.096 -0.400) 0.415 2.131 ( -0.000 -0.000 1.979) 1.979 2.152 ( -0.000 -0.000 0.945) 0.945 2.205 ( -0.000 -0.000 1.352) 1.352 2.245 ( -0.750 -1.300 2.590) 2.993 2.245 ( 0.750 1.300 2.590) 2.993 2.302 ( -0.462 -0.800 4.351) 4.448 2.302 ( 0.462 0.800 4.351) 4.448 2.323 ( -0.000 -0.000 0.214) 0.214 2.332 ( -0.000 -0.000 0.912) 0.912 2.358 ( -0.959 -1.660 3.727) 4.191 2.358 ( 0.959 1.660 3.727) 4.191 2.424 ( -0.039 -0.068 0.517) 0.523 2.424 ( 0.039 0.068 0.517) 0.523 2.443 ( -0.000 -0.000 5.293) 5.293 2.458 ( -0.218 -0.377 5.301) 5.318 2.458 ( 0.218 0.377 5.301) 5.318 2.477 ( -0.000 -0.000 0.468) 0.468 2.533 ( -0.000 -0.000 0.966) 0.966 2.536 ( -0.254 -0.439 0.699) 0.864 2.536 ( 0.254 0.439 0.700) 0.864 2.562 ( -0.714 -1.237 0.264) 1.452 2.562 ( 0.714 1.237 0.264) 1.452 2.571 ( -0.000 -0.000 2.489) 2.489 2.637 ( -0.767 -1.329 -0.248) 1.555 2.637 ( 0.767 1.329 -0.248) 1.555 2.657 ( -0.315 -0.546 1.139) 1.302 2.657 ( 0.315 0.546 1.139) 1.302 2.677 ( -0.000 -0.000 1.115) 1.115 2.694 ( -0.288 -0.499 -3.429) 3.477 2.694 ( 0.288 0.499 -3.429) 3.477 2.717 ( -0.000 -0.000 -2.988) 2.988 2.731 ( -0.000 -0.000 1.294) 1.294 2.739 ( -0.615 -1.065 -1.649) 2.057 2.739 ( 0.615 1.065 -1.649) 2.057 2.769 ( -0.483 -0.837 1.320) 1.636 2.769 ( 0.483 0.837 1.320) 1.636 2.858 ( -0.000 -0.000 0.159) 0.159 2.863 ( -0.357 -0.618 2.734) 2.825 2.863 ( 0.357 0.618 2.734) 2.825 2.875 ( 0.000 0.000 -0.758) 0.758 2.882 ( -0.890 -1.542 1.450) 2.296 2.882 ( 0.890 1.542 1.450) 2.296 2.912 ( -0.000 -0.000 1.528) 1.528 2.943 ( -0.715 -1.239 2.189) 2.615 2.943 ( 0.715 1.239 2.189) 2.615 2.982 ( -0.000 -0.000 -0.630) 0.630 2.995 ( -0.014 -0.024 -1.112) 1.113 2.995 ( 0.014 0.024 -1.112) 1.113 3.038 ( -0.000 -0.000 5.603) 5.603 3.065 ( 0.000 0.000 1.685) 1.685 3.081 ( -0.208 -0.360 0.292) 0.508 3.081 ( 0.208 0.360 0.292) 0.508 3.110 ( -0.000 -0.000 -2.561) 2.561 3.128 ( -0.000 -0.000 0.119) 0.119 3.137 ( -0.082 -0.142 -0.616) 0.638 3.137 ( 0.082 0.142 -0.616) 0.638 3.183 ( -0.387 -0.671 1.500) 1.689 3.183 ( 0.387 0.671 1.500) 1.689 3.251 ( -0.389 -0.675 2.425) 2.547 3.251 ( 0.389 0.675 2.425) 2.547 3.260 ( 0.000 0.000 1.373) 1.373 3.288 ( -0.217 -0.376 -1.222) 1.296 3.288 ( 0.217 0.376 -1.222) 1.296 3.297 ( -0.000 -0.000 3.047) 3.047 3.310 ( -0.000 -0.000 4.384) 4.384 3.352 ( -0.008 -0.014 -0.921) 0.921 3.352 ( 0.008 0.014 -0.921) 0.921 3.395 ( -0.000 -0.000 3.654) 3.654 3.401 ( -1.000 -1.733 1.209) 2.338 3.401 ( 1.000 1.733 1.209) 2.338 3.431 ( -0.493 -0.854 -1.227) 1.574 3.431 ( 0.493 0.854 -1.227) 1.574 3.457 ( -0.000 -0.000 1.206) 1.206 3.489 ( -0.293 -0.507 0.139) 0.601 3.489 ( 0.293 0.507 0.139) 0.601 3.515 ( -0.000 -0.000 -2.584) 2.584 3.518 ( -0.473 -0.819 -3.343) 3.474 3.518 ( 0.473 0.819 -3.343) 3.474 3.556 ( -0.000 -0.000 -3.878) 3.878 3.561 ( -0.369 -0.640 1.776) 1.924 3.561 ( 0.369 0.640 1.776) 1.924 3.585 ( 0.000 0.000 -4.384) 4.384 3.614 ( -0.579 -1.002 -2.933) 3.153 3.614 ( 0.579 1.002 -2.933) 3.153 3.666 ( -0.000 -0.000 -0.278) 0.278 3.668 ( 0.000 0.000 -0.780) 0.780 3.669 ( -0.348 -0.603 -3.729) 3.794 3.669 ( 0.348 0.603 -3.729) 3.794 3.696 ( -0.000 -0.000 -1.478) 1.478 3.721 ( -0.632 -1.094 -0.497) 1.358 3.721 ( 0.632 1.094 -0.497) 1.358 3.740 ( -0.005 -0.008 -0.248) 0.249 3.740 ( 0.005 0.008 -0.248) 0.249 3.821 ( -0.000 -0.000 -4.250) 4.250 3.856 ( -0.381 -0.659 -1.324) 1.527 3.856 ( 0.381 0.659 -1.324) 1.527 3.910 ( -0.557 -0.965 -0.800) 1.372 3.910 ( 0.557 0.965 -0.800) 1.372 3.910 ( 0.000 0.000 -2.980) 2.980 3.923 ( -0.000 -0.001 -1.275) 1.275 3.923 ( 0.000 0.001 -1.275) 1.275 3.966 ( -0.000 -0.000 -0.232) 0.232 4.018 ( -0.426 -0.737 -0.129) 0.861 4.018 ( 0.426 0.737 -0.129) 0.861 4.040 ( -0.000 -0.000 -1.403) 1.403 4.098 ( -0.000 -0.000 2.194) 2.194 4.122 ( -0.126 -0.218 -0.538) 0.594 4.122 ( 0.126 0.218 -0.538) 0.594 4.175 ( -0.000 -0.000 0.439) 0.439 4.257 ( -0.000 -0.000 3.099) 3.099 4.265 ( -0.638 -1.106 3.585) 3.805 4.265 ( 0.638 1.106 3.585) 3.805 4.331 ( -0.598 -1.036 2.602) 2.864 4.331 ( 0.598 1.036 2.602) 2.864 4.368 ( -0.000 -0.000 3.624) 3.624 4.541 ( -0.000 -0.000 -1.747) 1.747 4.546 ( -0.639 -1.106 -0.146) 1.286 4.546 ( 0.639 1.106 -0.146) 1.286 4.566 ( -0.066 -0.114 0.107) 0.169 4.566 ( 0.066 0.114 0.107) 0.169 4.596 ( -0.386 -0.668 -0.502) 0.921 4.596 ( 0.386 0.668 -0.502) 0.921 4.598 ( 0.000 0.000 -3.012) 3.012 4.640 ( -0.952 -1.650 -3.129) 3.663 4.640 ( 0.952 1.650 -3.129) 3.663 4.645 ( -0.000 -0.000 2.157) 2.157 4.741 ( -0.000 -0.000 -1.171) 1.171 5.008 ( -0.040 -0.070 0.725) 0.729 5.008 ( 0.040 0.070 0.725) 0.729 5.034 ( -0.000 -0.000 0.820) 0.820 5.037 ( -0.450 -0.779 -0.487) 1.022 5.037 ( 0.450 0.779 -0.487) 1.022 5.106 ( -0.000 -0.000 -1.205) 1.205 5.616 ( -0.000 -0.000 1.800) 1.800 5.685 ( -0.000 -0.000 0.492) 0.492 5.686 ( -0.234 -0.406 3.359) 3.392 5.686 ( 0.234 0.406 3.359) 3.392 5.708 ( -0.587 -1.018 3.413) 3.610 5.708 ( 0.587 1.018 3.413) 3.610 5.999 ( -0.000 -0.000 3.409) 3.409 6.004 ( -0.298 -0.517 0.510) 0.785 6.004 ( 0.298 0.517 0.510) 0.785 6.019 ( 0.000 0.000 1.880) 1.880 6.029 ( -0.259 -0.449 -0.581) 0.779 6.029 ( 0.259 0.449 -0.581) 0.779 6.093 ( -0.000 -0.000 4.475) 4.475 6.163 ( -0.191 -0.330 1.512) 1.560 6.163 ( 0.191 0.330 1.512) 1.560 6.227 ( -0.073 -0.126 -0.107) 0.181 6.227 ( 0.073 0.126 -0.107) 0.181 6.337 ( -0.000 -0.000 -3.994) 3.994 6.383 ( -0.000 -0.000 1.453) 1.453 6.408 ( -0.062 -0.108 2.027) 2.031 6.408 ( 0.062 0.108 2.027) 2.031 6.479 ( -0.000 -0.000 -1.548) 1.548 6.574 ( -1.467 -2.540 -3.540) 4.597 6.574 ( 1.467 2.540 -3.540) 4.597 ======================= Grid point 39 (10/12) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -0.000 0.000 11.445) 11.445 0.835 ( 0.000 0.000 11.445) 11.445 1.012 ( 0.000 0.000 5.439) 5.439 1.072 ( 0.000 0.000 -12.460) 12.460 1.072 ( -0.000 -0.000 -12.460) 12.460 1.123 ( -0.000 0.000 -1.585) 1.585 1.123 ( 0.000 0.000 -1.585) 1.585 1.145 ( 0.000 0.000 4.027) 4.027 1.158 ( 0.000 0.000 -3.255) 3.255 1.158 ( 0.000 0.000 -3.255) 3.255 1.214 ( -0.000 0.000 -13.648) 13.648 1.271 ( 0.000 0.000 -4.503) 4.503 1.355 ( -0.000 0.000 -0.713) 0.713 1.355 ( 0.000 0.000 -0.713) 0.713 1.363 ( 0.000 -0.000 -2.518) 2.518 1.363 ( -0.000 0.000 -2.518) 2.518 1.444 ( 0.000 0.000 2.062) 2.062 1.444 ( 0.000 0.000 2.062) 2.062 1.525 ( 0.000 0.000 -4.572) 4.572 1.525 ( 0.000 0.000 -4.572) 4.572 1.530 ( 0.000 0.000 10.150) 10.150 1.560 ( 0.000 0.000 -1.485) 1.485 1.645 ( 0.000 -0.000 -6.743) 6.743 1.653 ( -0.000 -0.000 -4.222) 4.222 1.657 ( 0.000 -0.000 2.736) 2.736 1.657 ( -0.000 0.000 2.736) 2.736 1.720 ( -0.000 -0.000 -3.116) 3.116 1.720 ( 0.000 -0.000 -3.116) 3.116 1.814 ( 0.000 -0.000 2.566) 2.566 1.888 ( -0.000 -0.000 -4.562) 4.562 1.905 ( 0.000 0.000 -0.356) 0.356 1.905 ( 0.000 0.000 -0.356) 0.356 1.921 ( 0.000 0.000 -2.299) 2.299 1.921 ( 0.000 0.000 -2.299) 2.299 1.988 ( 0.000 0.000 4.846) 4.846 1.988 ( 0.000 0.000 4.846) 4.846 2.070 ( -0.000 -0.000 -2.493) 2.493 2.070 ( 0.000 0.000 -2.493) 2.493 2.089 ( 0.000 -0.000 3.521) 3.521 2.144 ( 0.000 -0.000 -1.717) 1.717 2.174 ( -0.000 -0.000 2.567) 2.567 2.174 ( 0.000 0.000 2.567) 2.567 2.194 ( 0.000 0.000 0.540) 0.540 2.194 ( -0.000 0.000 0.540) 0.540 2.255 ( 0.000 0.000 5.687) 5.687 2.313 ( 0.000 0.000 2.802) 2.802 2.325 ( 0.000 0.000 -0.251) 0.251 2.336 ( 0.000 0.000 2.752) 2.752 2.336 ( 0.000 0.000 2.752) 2.752 2.342 ( -0.000 0.000 0.787) 0.787 2.342 ( 0.000 0.000 0.787) 0.787 2.354 ( 0.000 -0.000 -0.984) 0.984 2.427 ( 0.000 0.000 1.983) 1.983 2.449 ( 0.000 0.000 -2.180) 2.180 2.459 ( 0.000 0.000 3.453) 3.453 2.459 ( -0.000 0.000 3.453) 3.453 2.516 ( 0.000 0.000 1.375) 1.375 2.528 ( 0.000 0.000 -3.289) 3.289 2.528 ( 0.000 -0.000 -3.289) 3.289 2.571 ( 0.000 -0.000 3.134) 3.134 2.579 ( 0.000 0.000 -4.454) 4.454 2.588 ( -0.000 0.000 0.444) 0.444 2.588 ( 0.000 0.000 0.444) 0.444 2.604 ( 0.000 0.000 -1.307) 1.307 2.604 ( 0.000 -0.000 -1.307) 1.307 2.620 ( 0.000 0.000 -2.504) 2.504 2.656 ( 0.000 -0.000 4.456) 4.456 2.656 ( 0.000 -0.000 4.456) 4.456 2.680 ( -0.000 -0.000 0.492) 0.492 2.680 ( -0.000 0.000 0.492) 0.492 2.723 ( 0.000 0.000 2.722) 2.722 2.723 ( -0.000 -0.000 2.722) 2.722 2.755 ( 0.000 -0.000 6.949) 6.949 2.773 ( 0.000 -0.000 8.637) 8.637 2.792 ( -0.000 0.000 -2.317) 2.317 2.792 ( 0.000 0.000 -2.317) 2.317 2.853 ( 0.000 0.000 3.613) 3.613 2.869 ( 0.000 0.000 4.138) 4.138 2.872 ( 0.000 -0.000 -3.960) 3.960 2.876 ( 0.000 0.000 -0.302) 0.302 2.878 ( -0.000 0.000 2.105) 2.105 2.878 ( 0.000 -0.000 2.105) 2.105 2.920 ( -0.000 0.000 -3.468) 3.468 2.920 ( -0.000 -0.000 -3.468) 3.468 2.939 ( 0.000 -0.000 -6.304) 6.304 2.970 ( -0.000 0.000 -4.900) 4.900 2.982 ( 0.000 0.000 1.231) 1.231 2.982 ( 0.000 0.000 1.231) 1.231 3.013 ( -0.000 0.000 -1.619) 1.619 3.013 ( 0.000 0.000 -1.619) 1.619 3.039 ( 0.000 -0.000 3.765) 3.765 3.114 ( 0.000 0.000 -0.969) 0.969 3.114 ( -0.000 0.000 -0.969) 0.969 3.117 ( -0.000 0.000 1.711) 1.711 3.117 ( 0.000 -0.000 1.711) 1.711 3.144 ( 0.000 0.000 -2.461) 2.461 3.189 ( 0.000 0.000 -2.610) 2.610 3.189 ( 0.000 0.000 -2.610) 2.610 3.202 ( 0.000 0.000 -2.386) 2.386 3.202 ( -0.000 0.000 -2.386) 2.386 3.222 ( 0.000 -0.000 -6.173) 6.173 3.246 ( -0.000 -0.000 7.262) 7.262 3.260 ( -0.000 0.000 3.622) 3.622 3.260 ( 0.000 0.000 3.622) 3.622 3.283 ( -0.000 0.000 -3.871) 3.871 3.317 ( 0.000 -0.000 1.388) 1.388 3.325 ( -0.000 -0.000 -1.896) 1.896 3.325 ( 0.000 0.000 -1.896) 1.896 3.391 ( 0.000 0.000 0.825) 0.825 3.391 ( 0.000 -0.000 0.825) 0.825 3.404 ( 0.000 0.000 0.232) 0.232 3.419 ( 0.000 -0.000 -1.511) 1.511 3.419 ( -0.000 0.000 -1.511) 1.511 3.456 ( 0.000 -0.000 -4.952) 4.952 3.458 ( 0.000 0.000 4.754) 4.754 3.459 ( 0.000 -0.000 1.953) 1.953 3.459 ( 0.000 -0.000 1.953) 1.953 3.475 ( -0.000 0.000 1.956) 1.956 3.475 ( -0.000 0.000 1.956) 1.956 3.551 ( 0.000 0.000 0.511) 0.511 3.551 ( 0.000 -0.000 0.511) 0.511 3.559 ( 0.000 0.000 -5.010) 5.010 3.573 ( -0.000 -0.000 4.105) 4.105 3.596 ( 0.000 0.000 -1.632) 1.632 3.596 ( 0.000 0.000 -1.632) 1.632 3.672 ( -0.000 0.000 -3.868) 3.868 3.680 ( 0.000 0.000 -1.933) 1.933 3.680 ( -0.000 0.000 -1.933) 1.933 3.690 ( 0.000 0.000 0.334) 0.334 3.690 ( 0.000 0.000 0.442) 0.442 3.693 ( 0.000 0.000 -2.032) 2.032 3.693 ( 0.000 -0.000 -2.032) 2.032 3.776 ( 0.000 -0.000 0.107) 0.107 3.776 ( -0.000 -0.000 0.107) 0.107 3.780 ( 0.000 0.000 0.402) 0.402 3.780 ( 0.000 0.000 0.402) 0.402 3.867 ( 0.000 0.000 0.907) 0.907 3.867 ( 0.000 -0.000 0.907) 0.907 3.886 ( 0.000 0.000 3.753) 3.753 3.906 ( 0.000 -0.000 -2.764) 2.764 3.906 ( 0.000 0.000 -2.764) 2.764 3.933 ( 0.000 0.000 -1.698) 1.698 4.006 ( 0.000 0.000 0.789) 0.789 4.042 ( -0.000 -0.000 -2.311) 2.311 4.044 ( 0.000 -0.000 2.068) 2.068 4.044 ( 0.000 0.000 2.068) 2.068 4.079 ( 0.000 0.000 -1.504) 1.504 4.079 ( 0.000 -0.000 -1.504) 1.504 4.174 ( 0.000 -0.000 2.174) 2.174 4.189 ( -0.000 -0.000 0.865) 0.865 4.309 ( 0.000 0.000 2.013) 2.013 4.309 ( 0.000 0.000 2.013) 2.013 4.323 ( 0.000 -0.000 0.802) 0.802 4.323 ( 0.000 -0.000 0.802) 0.802 4.354 ( -0.000 -0.000 4.370) 4.370 4.426 ( -0.000 0.000 -2.740) 2.740 4.441 ( -0.000 -0.000 -0.389) 0.389 4.441 ( -0.000 0.000 -0.389) 0.389 4.455 ( 0.000 0.000 -1.969) 1.969 4.455 ( -0.000 0.000 -1.969) 1.969 4.578 ( 0.000 0.000 1.353) 1.353 4.605 ( -0.000 0.000 -1.502) 1.502 4.606 ( 0.000 0.000 -0.165) 0.165 4.608 ( -0.000 0.000 -0.435) 0.435 4.680 ( 0.000 0.000 1.962) 1.962 4.680 ( -0.000 0.000 1.962) 1.962 4.716 ( -0.000 0.000 -1.872) 1.872 4.716 ( 0.000 0.000 -1.872) 1.872 5.051 ( 0.000 0.000 1.132) 1.132 5.051 ( -0.000 -0.000 1.032) 1.032 5.051 ( 0.000 -0.000 1.032) 1.032 5.064 ( 0.000 -0.000 -0.329) 0.329 5.064 ( 0.000 0.000 -0.329) 0.329 5.074 ( 0.000 0.000 -1.243) 1.243 5.526 ( 0.000 -0.000 0.679) 0.679 5.548 ( 0.000 -0.000 -1.630) 1.630 5.766 ( 0.000 0.000 1.632) 1.632 5.766 ( 0.000 -0.000 1.632) 1.632 5.774 ( 0.000 0.000 0.846) 0.846 5.774 ( 0.000 0.000 0.846) 0.846 5.988 ( 0.000 0.000 0.623) 0.623 5.988 ( 0.000 0.000 0.623) 0.623 6.000 ( 0.000 0.000 -0.691) 0.691 6.000 ( 0.000 0.000 -0.691) 0.691 6.108 ( -0.000 -0.000 2.033) 2.033 6.109 ( 0.000 -0.000 1.564) 1.564 6.184 ( 0.000 0.000 1.283) 1.283 6.184 ( 0.000 0.000 1.283) 1.283 6.203 ( 0.000 0.000 -0.701) 0.701 6.203 ( 0.000 -0.000 -0.701) 0.701 6.217 ( 0.000 0.000 4.708) 4.708 6.302 ( 0.000 -0.000 -4.295) 4.295 6.413 ( 0.000 -0.000 0.497) 0.497 6.413 ( 0.000 0.000 0.497) 0.497 6.427 ( 0.000 0.000 -0.946) 0.946 6.427 ( -0.000 0.000 -0.946) 0.946 6.504 ( 0.000 0.000 4.621) 4.621 6.587 ( 0.000 0.000 -4.252) 4.252 ======================= Grid point 40 (11/12) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 3.224 1.861 8.979) 9.721 0.898 ( 3.285 1.897 9.813) 10.520 1.008 ( -0.338 -0.195 4.594) 4.611 1.071 ( -3.544 -2.046 3.666) 5.495 1.084 ( 0.499 0.288 -6.644) 6.669 1.106 ( 0.248 0.143 0.897) 0.942 1.113 ( 1.977 1.142 -11.835) 12.053 1.118 ( -1.687 -0.974 -0.498) 2.010 1.174 ( 0.490 0.283 -7.248) 7.270 1.193 ( 1.029 0.594 -4.779) 4.924 1.200 ( 0.150 0.087 -7.794) 7.795 1.247 ( -1.055 -0.609 -3.753) 3.946 1.338 ( -1.013 -0.585 -1.560) 1.950 1.356 ( 0.476 0.275 -2.329) 2.393 1.363 ( 0.803 0.464 -4.488) 4.583 1.382 ( 1.330 0.768 -3.630) 3.942 1.399 ( -1.828 -1.056 4.500) 4.970 1.433 ( -2.268 -1.310 -0.951) 2.786 1.503 ( -0.986 -0.569 0.962) 1.491 1.507 ( -1.223 -0.706 -2.805) 3.140 1.514 ( -1.780 -1.027 -4.507) 4.953 1.575 ( -4.170 -2.408 -1.207) 4.964 1.579 ( 1.934 1.117 1.484) 2.682 1.618 ( -0.125 -0.072 -6.180) 6.182 1.706 ( 1.925 1.111 2.594) 3.416 1.708 ( 2.680 1.547 1.551) 3.461 1.744 ( 0.289 0.167 -1.069) 1.120 1.747 ( 0.521 0.301 -0.334) 0.688 1.824 ( 0.209 0.120 -0.905) 0.936 1.836 ( 1.473 0.850 -1.562) 2.309 1.902 ( -2.307 -1.332 1.412) 3.015 1.923 ( 0.813 0.470 -1.054) 1.412 1.928 ( -0.728 -0.420 -0.532) 0.995 1.939 ( -1.888 -1.090 -0.604) 2.262 1.953 ( -0.528 -0.305 -1.093) 1.252 1.958 ( 0.507 0.293 -1.608) 1.711 2.021 ( 2.932 1.693 4.007) 5.246 2.080 ( 0.437 0.252 -0.979) 1.101 2.119 ( -2.339 -1.350 1.735) 3.209 2.124 ( -3.272 -1.889 2.045) 4.297 2.140 ( -1.526 -0.881 1.965) 2.640 2.162 ( -0.841 -0.485 0.871) 1.304 2.206 ( 0.089 0.051 2.990) 2.991 2.238 ( 3.891 2.247 -0.333) 4.506 2.248 ( -1.240 -0.716 2.691) 3.048 2.297 ( -1.709 -0.987 -1.227) 2.324 2.321 ( 2.638 1.523 2.332) 3.836 2.336 ( 0.869 0.502 1.682) 1.959 2.359 ( 0.950 0.549 2.020) 2.299 2.381 ( 1.030 0.595 -0.207) 1.207 2.394 ( 2.423 1.399 3.190) 4.243 2.419 ( 1.364 0.787 -0.232) 1.592 2.427 ( -0.644 -0.372 2.916) 3.010 2.435 ( 0.611 0.352 -0.079) 0.709 2.472 ( 0.978 0.565 0.203) 1.148 2.474 ( 1.300 0.751 -0.889) 1.745 2.481 ( 1.213 0.700 0.742) 1.585 2.519 ( 0.477 0.275 -0.318) 0.636 2.547 ( -0.413 -0.238 2.339) 2.387 2.552 ( -1.313 -0.758 -1.677) 2.261 2.563 ( 0.094 0.054 0.234) 0.258 2.573 ( -0.451 -0.260 0.526) 0.740 2.593 ( -1.754 -1.012 3.252) 3.830 2.623 ( -0.188 -0.109 0.181) 0.283 2.627 ( -0.078 -0.045 -0.490) 0.498 2.642 ( 0.835 0.482 -1.166) 1.513 2.644 ( 0.537 0.310 3.945) 3.994 2.676 ( 1.288 0.744 1.365) 2.019 2.680 ( -0.417 -0.241 2.288) 2.338 2.695 ( -0.730 -0.422 3.733) 3.827 2.703 ( 1.013 0.585 -0.546) 1.291 2.728 ( -2.640 -1.524 2.148) 3.729 2.747 ( 1.005 0.580 1.930) 2.252 2.754 ( -2.080 -1.201 -2.362) 3.369 2.757 ( -1.224 -0.707 3.093) 3.401 2.772 ( 0.073 0.042 2.488) 2.490 2.800 ( -4.264 -2.462 -1.683) 5.203 2.841 ( -0.953 -0.550 -2.130) 2.397 2.851 ( 0.509 0.294 0.739) 0.944 2.855 ( -1.485 -0.858 -2.285) 2.857 2.880 ( 1.590 0.918 -1.050) 2.115 2.882 ( -1.410 -0.814 -3.116) 3.516 2.908 ( 0.233 0.134 -0.818) 0.861 2.934 ( 1.674 0.966 1.207) 2.279 2.934 ( 2.156 1.245 -1.871) 3.114 2.951 ( -0.755 -0.436 -1.353) 1.609 2.970 ( -1.281 -0.739 4.097) 4.355 3.003 ( -1.205 -0.696 0.019) 1.391 3.027 ( -0.429 -0.248 -2.478) 2.527 3.039 ( -1.086 -0.627 0.913) 1.551 3.045 ( -0.170 -0.098 -0.083) 0.214 3.079 ( -0.258 -0.149 -1.288) 1.322 3.082 ( 1.513 0.874 1.069) 2.048 3.113 ( -2.554 -1.474 -2.105) 3.623 3.119 ( -1.390 -0.803 -2.229) 2.747 3.146 ( 2.540 1.467 -0.835) 3.050 3.169 ( 0.602 0.348 -3.047) 3.125 3.185 ( -0.182 -0.105 0.547) 0.586 3.218 ( 1.466 0.846 1.775) 2.452 3.247 ( 1.799 1.039 -0.898) 2.264 3.252 ( -0.921 -0.532 3.827) 3.972 3.262 ( 1.326 0.765 0.642) 1.660 3.283 ( 1.387 0.801 1.949) 2.523 3.294 ( 0.291 0.168 -0.961) 1.018 3.303 ( 2.505 1.446 0.227) 2.902 3.324 ( -0.038 -0.022 0.122) 0.130 3.330 ( 0.527 0.304 -0.597) 0.852 3.357 ( 1.567 0.905 -3.141) 3.625 3.374 ( -0.502 -0.290 -0.827) 1.010 3.389 ( -1.463 -0.844 0.061) 1.690 3.406 ( -1.487 -0.858 0.422) 1.768 3.426 ( -0.293 -0.169 1.476) 1.515 3.428 ( -0.570 -0.329 0.313) 0.729 3.439 ( -0.547 -0.316 -1.504) 1.631 3.456 ( 3.230 1.865 -0.294) 3.742 3.465 ( -0.188 -0.108 0.518) 0.561 3.482 ( 0.919 0.531 -0.974) 1.441 3.485 ( 2.347 1.355 -0.908) 2.858 3.500 ( 0.882 0.509 -0.429) 1.105 3.513 ( 1.213 0.700 -1.738) 2.232 3.542 ( -1.557 -0.899 0.591) 1.893 3.555 ( 1.111 0.641 1.920) 2.309 3.574 ( -0.825 -0.476 1.779) 2.018 3.600 ( -2.681 -1.548 -2.779) 4.160 3.620 ( 2.086 1.204 -1.517) 2.846 3.623 ( -1.664 -0.961 0.192) 1.931 3.645 ( -0.887 -0.512 -1.707) 1.991 3.665 ( -0.382 -0.221 -1.368) 1.438 3.681 ( -1.021 -0.589 0.992) 1.541 3.685 ( -1.790 -1.033 0.197) 2.076 3.690 ( -0.989 -0.571 -0.647) 1.313 3.717 ( 0.550 0.317 -1.571) 1.694 3.764 ( 0.498 0.287 1.485) 1.592 3.776 ( 0.607 0.351 1.316) 1.492 3.795 ( -0.206 -0.119 0.924) 0.954 3.815 ( 2.227 1.286 -2.995) 3.948 3.842 ( -0.580 -0.335 -0.438) 0.801 3.857 ( -2.272 -1.312 -0.975) 2.799 3.884 ( -0.535 -0.309 -0.279) 0.678 3.886 ( 0.542 0.313 -1.332) 1.471 3.895 ( -0.491 -0.283 -0.167) 0.590 3.911 ( -1.382 -0.798 -1.422) 2.137 3.997 ( -0.586 -0.338 1.084) 1.277 4.016 ( -1.240 -0.716 -0.502) 1.517 4.044 ( 0.113 0.065 2.033) 2.037 4.054 ( 0.693 0.400 1.664) 1.847 4.086 ( 0.029 0.017 -2.071) 2.071 4.090 ( 0.586 0.338 -1.903) 2.019 4.171 ( -0.917 -0.529 1.480) 1.820 4.175 ( -0.064 -0.037 0.810) 0.813 4.311 ( -0.257 -0.149 2.375) 2.393 4.313 ( 0.150 0.087 1.980) 1.988 4.339 ( 0.668 0.386 1.957) 2.104 4.353 ( 2.510 1.449 0.532) 2.946 4.355 ( 0.120 0.070 3.546) 3.549 4.413 ( -1.120 -0.647 -1.907) 2.304 4.484 ( 2.920 1.686 -0.030) 3.372 4.498 ( 3.824 2.208 -0.633) 4.461 4.508 ( 3.019 1.743 -1.565) 3.822 4.509 ( 3.534 2.040 -2.273) 4.671 4.580 ( -0.411 -0.237 0.476) 0.672 4.586 ( -1.568 -0.905 -0.053) 1.811 4.590 ( -1.436 -0.829 0.220) 1.673 4.596 ( -0.300 -0.173 -0.662) 0.747 4.620 ( -3.401 -1.964 0.726) 3.994 4.648 ( -4.683 -2.704 -2.172) 5.828 4.687 ( 0.195 0.113 1.825) 1.838 4.720 ( 0.201 0.116 -1.696) 1.712 5.024 ( -1.106 -0.639 0.431) 1.348 5.029 ( -1.404 -0.811 -0.181) 1.631 5.037 ( -0.641 -0.370 0.891) 1.158 5.047 ( -0.381 -0.220 -0.008) 0.440 5.056 ( -0.284 -0.164 0.906) 0.964 5.079 ( 0.178 0.103 -1.354) 1.369 5.601 ( 4.049 2.338 0.992) 4.779 5.623 ( 4.238 2.447 -1.269) 5.056 5.738 ( -1.990 -1.149 1.398) 2.690 5.747 ( -2.085 -1.204 0.503) 2.459 5.753 ( -0.654 -0.377 1.684) 1.845 5.766 ( -0.388 -0.224 0.430) 0.621 5.998 ( 0.449 0.259 0.649) 0.830 6.007 ( 0.574 0.331 -0.086) 0.668 6.012 ( 1.470 0.849 0.517) 1.774 6.019 ( 1.467 0.847 -0.127) 1.699 6.078 ( -1.959 -1.131 1.405) 2.663 6.079 ( -2.001 -1.155 1.596) 2.807 6.182 ( -0.060 -0.035 3.663) 3.664 6.185 ( 0.083 0.048 1.444) 1.447 6.204 ( -0.349 -0.201 1.563) 1.614 6.211 ( 0.063 0.037 -0.159) 0.175 6.215 ( 0.606 0.350 -0.702) 0.991 6.274 ( -1.307 -0.754 -4.046) 4.318 6.416 ( 0.201 0.116 0.761) 0.796 6.426 ( 0.681 0.393 1.139) 1.384 6.440 ( 0.978 0.565 -0.230) 1.152 6.472 ( 2.690 1.553 -2.266) 3.845 6.482 ( -1.455 -0.840 3.930) 4.274 6.555 ( -2.225 -1.284 -3.805) 4.591 ======================= Grid point 43 (12/12) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -0.403 -0.697 7.467) 7.511 0.924 ( 0.403 0.697 7.467) 7.511 1.017 ( -0.000 -0.000 4.121) 4.121 1.067 ( -0.000 -0.000 5.896) 5.896 1.074 ( -0.560 -0.969 6.289) 6.387 1.074 ( 0.560 0.969 6.289) 6.387 1.112 ( -0.616 -1.067 -10.889) 10.959 1.112 ( 0.616 1.067 -10.889) 10.959 1.177 ( -0.000 -0.000 -10.897) 10.897 1.206 ( -0.000 -0.000 -8.121) 8.121 1.225 ( -1.009 -1.748 -6.704) 7.002 1.225 ( 1.009 1.748 -6.704) 7.002 1.336 ( -0.054 -0.094 -0.532) 0.543 1.336 ( 0.054 0.094 -0.532) 0.543 1.387 ( -0.000 -0.000 4.822) 4.822 1.405 ( -0.000 -0.000 2.773) 2.773 1.412 ( -0.199 -0.345 -6.745) 6.757 1.412 ( 0.199 0.345 -6.745) 6.757 1.486 ( 0.000 0.000 -5.836) 5.836 1.487 ( -0.499 -0.865 3.781) 3.911 1.487 ( 0.499 0.865 3.781) 3.911 1.512 ( -0.000 -0.000 -5.393) 5.393 1.596 ( -0.393 -0.681 -5.812) 5.865 1.596 ( 0.393 0.681 -5.812) 5.865 1.732 ( -0.256 -0.443 1.939) 2.005 1.732 ( 0.256 0.443 1.939) 2.005 1.749 ( -0.180 -0.313 -0.017) 0.361 1.749 ( 0.180 0.313 -0.017) 0.361 1.879 ( 0.000 0.000 1.511) 1.511 1.881 ( -1.782 -3.086 1.467) 3.854 1.881 ( 1.782 3.086 1.467) 3.854 1.918 ( -1.412 -2.445 -2.299) 3.641 1.918 ( 1.412 2.445 -2.299) 3.641 1.918 ( -0.000 -0.000 -2.382) 2.382 1.928 ( -0.000 -0.000 2.012) 2.012 1.963 ( -0.000 -0.000 -0.569) 0.569 2.066 ( -0.000 -0.000 2.872) 2.872 2.078 ( -1.212 -2.099 2.536) 3.508 2.078 ( 1.212 2.099 2.536) 3.508 2.108 ( -0.314 -0.543 0.073) 0.631 2.108 ( 0.314 0.543 0.073) 0.631 2.141 ( -0.000 -0.000 -3.269) 3.269 2.201 ( -0.000 -0.000 4.525) 4.525 2.249 ( -0.000 -0.000 3.946) 3.946 2.282 ( -0.000 -0.000 -3.756) 3.756 2.328 ( -0.214 -0.370 -2.688) 2.722 2.328 ( -0.510 -0.884 4.153) 4.277 2.328 ( 0.724 1.254 4.320) 4.556 2.363 ( -0.669 -1.160 1.547) 2.046 2.363 ( 0.669 1.160 1.547) 2.046 2.413 ( -0.530 -0.918 1.668) 1.977 2.413 ( 0.530 0.918 1.668) 1.977 2.447 ( -0.839 -1.453 -0.790) 1.854 2.447 ( 0.839 1.453 -0.790) 1.854 2.506 ( -0.053 -0.091 1.911) 1.914 2.506 ( 0.053 0.091 1.911) 1.914 2.512 ( -0.000 -0.000 3.326) 3.326 2.531 ( -0.561 -0.971 -0.070) 1.123 2.531 ( 0.561 0.971 -0.070) 1.123 2.543 ( -0.000 -0.000 4.313) 4.313 2.548 ( -0.000 -0.000 -0.308) 0.308 2.572 ( -1.006 -1.743 1.275) 2.383 2.572 ( 1.006 1.743 1.275) 2.383 2.594 ( 0.000 0.000 -0.948) 0.948 2.616 ( -0.601 -1.040 -2.301) 2.596 2.616 ( 0.601 1.040 -2.301) 2.596 2.662 ( -0.201 -0.349 1.853) 1.896 2.662 ( 0.201 0.349 1.853) 1.896 2.694 ( -0.418 -0.724 1.431) 1.657 2.694 ( 0.418 0.724 1.431) 1.657 2.713 ( 0.000 0.000 3.747) 3.747 2.715 ( -0.000 -0.000 4.059) 4.059 2.731 ( -0.213 -0.369 0.044) 0.428 2.731 ( 0.213 0.369 0.044) 0.428 2.760 ( -0.318 -0.551 -1.492) 1.622 2.760 ( 0.318 0.551 -1.492) 1.622 2.776 ( 0.000 0.000 1.408) 1.408 2.815 ( -0.000 -0.000 -5.054) 5.054 2.858 ( -0.000 -0.000 -0.799) 0.799 2.878 ( -0.091 -0.157 0.016) 0.182 2.878 ( 0.091 0.157 0.016) 0.182 2.895 ( -0.000 -0.000 -2.331) 2.331 2.925 ( -0.357 -0.618 -1.039) 1.260 2.925 ( 0.357 0.618 -1.039) 1.260 2.952 ( -0.539 -0.933 2.799) 3.000 2.952 ( 0.539 0.933 2.799) 3.000 2.981 ( -0.000 -0.000 1.395) 1.395 3.002 ( -0.856 -1.482 1.708) 2.418 3.002 ( 0.856 1.482 1.708) 2.418 3.029 ( -0.000 -0.000 -3.353) 3.353 3.046 ( -0.629 -1.089 -3.567) 3.782 3.046 ( 0.629 1.089 -3.567) 3.782 3.087 ( -0.331 -0.573 -6.149) 6.185 3.087 ( 0.331 0.573 -6.149) 6.185 3.087 ( -0.000 -0.000 3.905) 3.905 3.182 ( -0.000 -0.000 6.525) 6.525 3.197 ( -0.000 -0.000 -1.056) 1.056 3.209 ( -0.909 -1.574 3.096) 3.590 3.209 ( 0.909 1.574 3.096) 3.590 3.266 ( -0.000 -0.000 -1.844) 1.844 3.270 ( -1.108 -1.919 -1.346) 2.592 3.270 ( 1.108 1.919 -1.346) 2.592 3.292 ( -0.445 -0.770 1.120) 1.430 3.292 ( 0.445 0.770 1.120) 1.430 3.292 ( 0.000 0.000 -1.117) 1.117 3.317 ( -0.703 -1.217 -0.558) 1.512 3.317 ( 0.703 1.217 -0.558) 1.512 3.368 ( -0.000 -0.000 4.383) 4.383 3.383 ( -0.000 -0.000 -4.867) 4.867 3.403 ( -0.412 -0.713 0.582) 1.008 3.403 ( 0.412 0.713 0.582) 1.008 3.423 ( -0.100 -0.173 -0.303) 0.363 3.423 ( 0.100 0.173 -0.303) 0.363 3.453 ( 0.000 0.000 -3.734) 3.734 3.481 ( -1.254 -2.173 0.344) 2.532 3.481 ( 1.254 2.173 0.344) 2.532 3.495 ( -0.000 -0.000 3.348) 3.348 3.501 ( -0.146 -0.253 -1.078) 1.117 3.501 ( 0.146 0.253 -1.078) 1.117 3.535 ( -0.000 -0.000 2.037) 2.037 3.536 ( -0.000 -0.000 0.362) 0.362 3.571 ( -0.494 -0.856 -0.525) 1.119 3.571 ( 0.494 0.856 -0.525) 1.119 3.584 ( -0.143 -0.247 -0.625) 0.687 3.584 ( 0.143 0.247 -0.625) 0.687 3.613 ( -0.000 -0.000 -4.587) 4.587 3.644 ( -0.000 -0.000 -1.032) 1.032 3.655 ( -0.306 -0.531 2.102) 2.189 3.655 ( 0.306 0.531 2.102) 2.189 3.668 ( -0.000 -0.000 -2.701) 2.701 3.698 ( -0.420 -0.728 -1.843) 2.025 3.698 ( 0.420 0.728 -1.843) 2.025 3.777 ( -0.578 -1.001 2.851) 3.077 3.777 ( 0.578 1.001 2.851) 3.077 3.806 ( -0.000 -0.000 2.389) 2.389 3.827 ( -0.143 -0.247 -2.131) 2.150 3.827 ( 0.143 0.247 -2.131) 2.150 3.860 ( -0.000 -0.000 -2.798) 2.798 3.882 ( -0.403 -0.699 -0.801) 1.137 3.882 ( 0.403 0.699 -0.801) 1.137 3.893 ( -0.100 -0.174 -1.548) 1.561 3.893 ( 0.100 0.174 -1.548) 1.561 3.981 ( -0.000 -0.000 1.659) 1.659 4.014 ( -0.000 -0.000 -1.612) 1.612 4.051 ( -0.158 -0.274 2.576) 2.596 4.051 ( 0.158 0.274 2.576) 2.596 4.096 ( -0.051 -0.089 -2.010) 2.013 4.096 ( 0.051 0.089 -2.010) 2.013 4.149 ( -0.000 -0.000 2.705) 2.705 4.179 ( -0.000 -0.000 -0.412) 0.412 4.327 ( -0.000 -0.000 3.964) 3.964 4.332 ( -0.380 -0.658 3.049) 3.142 4.332 ( 0.380 0.658 3.049) 3.142 4.361 ( -0.662 -1.147 0.141) 1.332 4.361 ( 0.662 1.147 0.141) 1.332 4.388 ( -0.000 -0.000 -1.704) 1.704 4.523 ( -0.000 -0.000 0.345) 0.345 4.545 ( -0.976 -1.691 0.312) 1.977 4.545 ( 0.976 1.691 0.312) 1.977 4.550 ( -0.000 -0.000 -2.174) 2.174 4.562 ( -0.652 -1.129 -0.871) 1.568 4.562 ( 0.652 1.129 -0.871) 1.568 4.587 ( -0.363 -0.628 -0.319) 0.792 4.587 ( 0.363 0.628 -0.319) 0.792 4.593 ( -0.414 -0.717 -1.301) 1.542 4.593 ( 0.414 0.717 -1.301) 1.542 4.684 ( -0.000 -0.000 1.931) 1.931 4.716 ( -0.000 -0.000 -1.520) 1.520 5.021 ( -0.304 -0.527 0.622) 0.870 5.021 ( 0.304 0.527 0.622) 0.870 5.030 ( -0.444 -0.769 -0.332) 0.948 5.030 ( 0.444 0.769 -0.332) 0.948 5.054 ( -0.000 -0.000 1.315) 1.315 5.081 ( -0.000 -0.000 -1.454) 1.454 5.644 ( -0.000 -0.000 1.348) 1.348 5.670 ( -0.000 -0.000 -1.413) 1.413 5.730 ( -0.505 -0.875 1.435) 1.755 5.730 ( 0.505 0.875 1.435) 1.755 5.741 ( -0.637 -1.103 0.375) 1.328 5.741 ( 0.637 1.103 0.375) 1.328 6.018 ( -0.455 -0.788 0.720) 1.160 6.018 ( 0.455 0.788 0.720) 1.160 6.025 ( -0.414 -0.717 -0.101) 0.835 6.025 ( 0.414 0.717 -0.101) 0.835 6.053 ( -0.000 -0.000 1.653) 1.653 6.054 ( -0.000 -0.000 1.408) 1.408 6.180 ( -0.000 -0.000 4.615) 4.615 6.193 ( -0.284 -0.491 1.510) 1.613 6.193 ( 0.284 0.491 1.510) 1.613 6.216 ( -0.179 -0.311 -0.939) 1.005 6.216 ( 0.179 0.311 -0.939) 1.005 6.262 ( -0.000 -0.000 -4.149) 4.149 6.414 ( -0.000 -0.000 1.762) 1.762 6.448 ( -0.000 -0.000 -1.774) 1.774 6.456 ( -0.643 -1.114 2.929) 3.199 6.456 ( 0.643 1.114 2.929) 3.199 6.513 ( -1.101 -1.906 -3.076) 3.783 6.513 ( 1.101 1.906 -3.076) 3.783 =================== 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 3/12474 10.0 92.389 92.389 140.670 -0.000 0.000 -0.000 3/12474 20.0 12.465 12.465 23.485 -0.000 0.000 -0.000 3/12474 30.0 4.650 4.650 9.472 -0.000 0.000 -0.000 3/12474 40.0 2.597 2.597 5.539 -0.000 0.000 -0.000 3/12474 50.0 1.761 1.761 3.875 -0.000 0.000 -0.000 3/12474 60.0 1.328 1.328 2.987 -0.000 0.000 -0.000 3/12474 70.0 1.068 1.068 2.440 -0.000 0.000 -0.000 3/12474 80.0 0.895 0.895 2.069 -0.000 0.000 -0.000 3/12474 90.0 0.772 0.772 1.800 -0.000 0.000 -0.000 3/12474 100.0 0.680 0.680 1.596 -0.000 0.000 -0.000 3/12474 110.0 0.608 0.608 1.435 -0.000 0.000 -0.000 3/12474 120.0 0.551 0.551 1.304 -0.000 0.000 -0.000 3/12474 130.0 0.504 0.504 1.197 -0.000 0.000 -0.000 3/12474 140.0 0.464 0.464 1.106 -0.000 0.000 -0.000 3/12474 150.0 0.431 0.431 1.028 -0.000 0.000 -0.000 3/12474 160.0 0.402 0.402 0.961 -0.000 0.000 -0.000 3/12474 170.0 0.376 0.376 0.902 -0.000 0.000 -0.000 3/12474 180.0 0.354 0.354 0.850 -0.000 0.000 -0.000 3/12474 190.0 0.335 0.335 0.804 -0.000 0.000 -0.000 3/12474 200.0 0.317 0.317 0.763 -0.000 0.000 -0.000 3/12474 210.0 0.301 0.301 0.726 -0.000 0.000 -0.000 3/12474 220.0 0.287 0.287 0.692 -0.000 0.000 -0.000 3/12474 230.0 0.274 0.274 0.661 -0.000 0.000 -0.000 3/12474 240.0 0.262 0.262 0.633 -0.000 0.000 -0.000 3/12474 250.0 0.252 0.252 0.607 -0.000 0.000 -0.000 3/12474 260.0 0.242 0.242 0.584 -0.000 0.000 -0.000 3/12474 270.0 0.233 0.233 0.562 -0.000 0.000 -0.000 3/12474 280.0 0.224 0.224 0.542 -0.000 0.000 -0.000 3/12474 290.0 0.216 0.216 0.523 -0.000 0.000 -0.000 3/12474 300.0 0.209 0.209 0.505 -0.000 0.000 -0.000 3/12474 310.0 0.202 0.202 0.489 -0.000 0.000 -0.000 3/12474 320.0 0.196 0.196 0.473 -0.000 0.000 -0.000 3/12474 330.0 0.190 0.190 0.459 -0.000 0.000 -0.000 3/12474 340.0 0.184 0.184 0.445 -0.000 0.000 -0.000 3/12474 350.0 0.179 0.179 0.432 -0.000 0.000 -0.000 3/12474 360.0 0.174 0.174 0.420 -0.000 0.000 -0.000 3/12474 370.0 0.169 0.169 0.409 -0.000 0.000 -0.000 3/12474 380.0 0.164 0.164 0.398 -0.000 0.000 -0.000 3/12474 390.0 0.160 0.160 0.388 -0.000 0.000 -0.000 3/12474 400.0 0.156 0.156 0.378 -0.000 0.000 -0.000 3/12474 410.0 0.152 0.152 0.369 -0.000 0.000 -0.000 3/12474 420.0 0.148 0.148 0.360 -0.000 0.000 -0.000 3/12474 430.0 0.145 0.145 0.352 -0.000 0.000 -0.000 3/12474 440.0 0.142 0.142 0.344 -0.000 0.000 -0.000 3/12474 450.0 0.138 0.138 0.336 -0.000 0.000 -0.000 3/12474 460.0 0.135 0.135 0.329 -0.000 0.000 -0.000 3/12474 470.0 0.133 0.133 0.322 -0.000 0.000 -0.000 3/12474 480.0 0.130 0.130 0.315 -0.000 0.000 -0.000 3/12474 490.0 0.127 0.127 0.308 -0.000 0.000 -0.000 3/12474 500.0 0.125 0.125 0.302 -0.000 0.000 -0.000 3/12474 510.0 0.122 0.122 0.296 -0.000 0.000 -0.000 3/12474 520.0 0.120 0.120 0.291 -0.000 0.000 -0.000 3/12474 530.0 0.117 0.117 0.285 -0.000 0.000 -0.000 3/12474 540.0 0.115 0.115 0.280 -0.000 0.000 -0.000 3/12474 550.0 0.113 0.113 0.275 -0.000 0.000 -0.000 3/12474 560.0 0.111 0.111 0.270 -0.000 0.000 -0.000 3/12474 570.0 0.109 0.109 0.265 -0.000 0.000 -0.000 3/12474 580.0 0.107 0.107 0.260 -0.000 0.000 -0.000 3/12474 590.0 0.105 0.105 0.256 -0.000 0.000 -0.000 3/12474 600.0 0.104 0.104 0.252 -0.000 0.000 -0.000 3/12474 610.0 0.102 0.102 0.248 -0.000 0.000 -0.000 3/12474 620.0 0.100 0.100 0.244 -0.000 0.000 -0.000 3/12474 630.0 0.099 0.099 0.240 -0.000 0.000 -0.000 3/12474 640.0 0.097 0.097 0.236 -0.000 0.000 -0.000 3/12474 650.0 0.096 0.096 0.232 -0.000 0.000 -0.000 3/12474 660.0 0.094 0.094 0.229 -0.000 0.000 -0.000 3/12474 670.0 0.093 0.093 0.225 -0.000 0.000 -0.000 3/12474 680.0 0.091 0.091 0.222 -0.000 0.000 -0.000 3/12474 690.0 0.090 0.090 0.219 -0.000 0.000 -0.000 3/12474 700.0 0.089 0.089 0.216 -0.000 0.000 -0.000 3/12474 710.0 0.088 0.088 0.213 -0.000 0.000 -0.000 3/12474 720.0 0.086 0.086 0.210 -0.000 0.000 -0.000 3/12474 730.0 0.085 0.085 0.207 -0.000 0.000 -0.000 3/12474 740.0 0.084 0.084 0.204 -0.000 0.000 -0.000 3/12474 750.0 0.083 0.083 0.201 -0.000 0.000 -0.000 3/12474 760.0 0.082 0.082 0.199 -0.000 0.000 -0.000 3/12474 770.0 0.081 0.081 0.196 -0.000 0.000 -0.000 3/12474 780.0 0.080 0.080 0.194 -0.000 0.000 -0.000 3/12474 790.0 0.079 0.079 0.191 -0.000 0.000 -0.000 3/12474 800.0 0.078 0.078 0.189 -0.000 0.000 -0.000 3/12474 810.0 0.077 0.077 0.186 -0.000 0.000 -0.000 3/12474 820.0 0.076 0.076 0.184 -0.000 0.000 -0.000 3/12474 830.0 0.075 0.075 0.182 -0.000 0.000 -0.000 3/12474 840.0 0.074 0.074 0.180 -0.000 0.000 -0.000 3/12474 850.0 0.073 0.073 0.178 -0.000 0.000 -0.000 3/12474 860.0 0.072 0.072 0.176 -0.000 0.000 -0.000 3/12474 870.0 0.071 0.071 0.174 -0.000 0.000 -0.000 3/12474 880.0 0.071 0.071 0.172 -0.000 0.000 -0.000 3/12474 890.0 0.070 0.070 0.170 -0.000 0.000 -0.000 3/12474 900.0 0.069 0.069 0.168 -0.000 0.000 -0.000 3/12474 910.0 0.068 0.068 0.166 -0.000 0.000 -0.000 3/12474 920.0 0.068 0.068 0.164 -0.000 0.000 -0.000 3/12474 930.0 0.067 0.067 0.162 -0.000 0.000 -0.000 3/12474 940.0 0.066 0.066 0.161 -0.000 0.000 -0.000 3/12474 950.0 0.065 0.065 0.159 -0.000 0.000 -0.000 3/12474 960.0 0.065 0.065 0.157 -0.000 0.000 -0.000 3/12474 970.0 0.064 0.064 0.156 -0.000 0.000 -0.000 3/12474 980.0 0.063 0.063 0.154 -0.000 0.000 -0.000 3/12474 990.0 0.063 0.063 0.153 -0.000 0.000 -0.000 3/12474 1000.0 0.062 0.062 0.151 -0.000 0.000 -0.000 3/12474 Thermal conductivity related properties were written into "kappa-m337.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:56:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|