----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:10:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.479031840011599 0.000000000000000 0.000000000000000 b 0.000000000000000 7.827725749999999 0.000000000000000 c -0.341334531564711 0.000000000000000 10.650256407882265 Atomic positions (fractional): *1 S 0.68158354988041 0.32798751093818 0.86175710988416 32.065 2 S 0.31841645011959 0.82798751093818 0.63824289011584 32.065 3 S 0.31841645011959 0.67201248906182 0.13824289011584 32.065 4 S 0.68158354988041 0.17201248906182 0.36175710988416 32.065 *5 S 0.84378745130277 0.17294055942719 0.06487533474856 32.065 6 S 0.15621254869723 0.67294055942719 0.43512466525144 32.065 7 S 0.15621254869723 0.82705944057281 0.93512466525144 32.065 8 S 0.84378745130277 0.32705944057281 0.56487533474856 32.065 *9 S 0.14216084700514 0.04250666283983 0.20284255066068 32.065 10 S 0.85783915299487 0.54250666283983 0.29715744933932 32.065 11 S 0.85783915299487 0.95749333716017 0.79715744933932 32.065 12 S 0.14216084700514 0.45749333716017 0.70284255066068 32.065 *13 S 0.18387495797161 0.09453403956247 0.51428979456183 32.065 14 S 0.81612504202838 0.59453403956246 0.98571020543817 32.065 15 S 0.81612504202838 0.90546596043754 0.48571020543817 32.065 16 S 0.18387495797161 0.40546596043754 0.01428979456183 32.065 *17 S 0.02865977400340 0.31798863166212 0.38256289533563 32.065 18 S 0.97134022599660 0.81798863166212 0.11743710466437 32.065 19 S 0.97134022599660 0.68201136833788 0.61743710466437 32.065 20 S 0.02865977400340 0.18201136833788 0.88256289533563 32.065 *21 S 0.33974913712047 0.38416063491827 0.60578576806630 32.065 22 S 0.66025086287953 0.88416063491827 0.89421423193370 32.065 23 S 0.66025086287953 0.61583936508173 0.39421423193370 32.065 24 S 0.33974913712047 0.11583936508173 0.10578576806630 32.065 *25 S 0.42904435246579 0.10577909951723 0.39989096086793 32.065 26 S 0.57095564753421 0.60577909951722 0.10010903913207 32.065 27 S 0.57095564753421 0.89422090048278 0.60010903913207 32.065 28 S 0.42904435246579 0.39422090048278 0.89989096086793 32.065 *29 S 0.56483041012930 0.14196477591773 0.09712678622918 32.065 30 S 0.43516958987070 0.64196477591773 0.40287321377083 32.065 31 S 0.43516958987070 0.85803522408227 0.90287321377083 32.065 32 S 0.56483041012930 0.35803522408227 0.59712678622917 32.065 *33 As 0.88303996076153 0.27094170108088 0.36241480099158 74.922 34 As 0.11696003923847 0.77094170108088 0.13758519900842 74.922 35 As 0.11696003923847 0.72905829891912 0.63758519900842 74.922 36 As 0.88303996076153 0.22905829891912 0.86241480099158 74.922 *37 As 0.57326247694560 0.38412642750788 0.38433367849288 74.922 38 As 0.42673752305440 0.88412642750788 0.11566632150712 74.922 39 As 0.42673752305440 0.61587357249212 0.61566632150712 74.922 40 As 0.57326247694560 0.11587357249212 0.88433367849288 74.922 *41 As 0.26853838435414 0.87419263322935 0.43823229673990 74.922 42 As 0.73146161564586 0.37419263322935 0.06176770326010 74.922 43 As 0.73146161564586 0.12580736677065 0.56176770326009 74.922 44 As 0.26853838435414 0.62580736677065 0.93823229673991 74.922 *45 As 0.06735713068328 0.03780792645340 0.38320539463413 74.922 46 As 0.93264286931672 0.53780792645340 0.11679460536587 74.922 47 As 0.93264286931672 0.96219207354660 0.61679460536587 74.922 48 As 0.06735713068328 0.46219207354660 0.88320539463413 74.922 *49 As 0.54748861561495 0.84513368276977 0.39686944235677 74.922 50 As 0.45251138438505 0.34513368276977 0.10313055764324 74.922 51 As 0.45251138438505 0.15486631723023 0.60313055764323 74.922 52 As 0.54748861561495 0.65486631723023 0.89686944235677 74.922 *53 Tl 0.27802626430033 0.34936555010827 0.33731551447941 204.383 54 Tl 0.72197373569967 0.84936555010827 0.16268448552059 204.383 55 Tl 0.72197373569967 0.65063444989173 0.66268448552059 204.383 56 Tl 0.27802626430033 0.15063444989173 0.83731551447941 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.479031840011599 0.000000000000000 0.000000000000000 b 0.000000000000000 7.827725749999999 0.000000000000000 c -0.341334531564711 0.000000000000000 10.650256407882265 Atomic positions (fractional): *1 S 0.68158354988041 0.32798751093818 0.86175710988416 32.065 > 1 2 S 0.31841645011959 0.82798751093818 0.63824289011584 32.065 > 2 3 S 0.31841645011959 0.67201248906182 0.13824289011584 32.065 > 3 4 S 0.68158354988041 0.17201248906182 0.36175710988416 32.065 > 4 *5 S 0.84378745130277 0.17294055942719 0.06487533474856 32.065 > 5 6 S 0.15621254869723 0.67294055942719 0.43512466525144 32.065 > 6 7 S 0.15621254869723 0.82705944057281 0.93512466525144 32.065 > 7 8 S 0.84378745130277 0.32705944057281 0.56487533474856 32.065 > 8 *9 S 0.14216084700514 0.04250666283983 0.20284255066068 32.065 > 9 10 S 0.85783915299487 0.54250666283983 0.29715744933932 32.065 > 10 11 S 0.85783915299487 0.95749333716017 0.79715744933932 32.065 > 11 12 S 0.14216084700514 0.45749333716017 0.70284255066068 32.065 > 12 *13 S 0.18387495797161 0.09453403956247 0.51428979456183 32.065 > 13 14 S 0.81612504202838 0.59453403956246 0.98571020543817 32.065 > 14 15 S 0.81612504202838 0.90546596043754 0.48571020543817 32.065 > 15 16 S 0.18387495797161 0.40546596043754 0.01428979456183 32.065 > 16 *17 S 0.02865977400340 0.31798863166212 0.38256289533563 32.065 > 17 18 S 0.97134022599660 0.81798863166212 0.11743710466437 32.065 > 18 19 S 0.97134022599660 0.68201136833788 0.61743710466437 32.065 > 19 20 S 0.02865977400340 0.18201136833788 0.88256289533563 32.065 > 20 *21 S 0.33974913712047 0.38416063491827 0.60578576806630 32.065 > 21 22 S 0.66025086287953 0.88416063491827 0.89421423193370 32.065 > 22 23 S 0.66025086287953 0.61583936508173 0.39421423193370 32.065 > 23 24 S 0.33974913712047 0.11583936508173 0.10578576806630 32.065 > 24 *25 S 0.42904435246579 0.10577909951723 0.39989096086793 32.065 > 25 26 S 0.57095564753421 0.60577909951722 0.10010903913207 32.065 > 26 27 S 0.57095564753421 0.89422090048278 0.60010903913207 32.065 > 27 28 S 0.42904435246579 0.39422090048278 0.89989096086793 32.065 > 28 *29 S 0.56483041012930 0.14196477591773 0.09712678622918 32.065 > 29 30 S 0.43516958987070 0.64196477591773 0.40287321377083 32.065 > 30 31 S 0.43516958987070 0.85803522408227 0.90287321377083 32.065 > 31 32 S 0.56483041012930 0.35803522408227 0.59712678622917 32.065 > 32 *33 As 0.88303996076153 0.27094170108088 0.36241480099158 74.922 > 33 34 As 0.11696003923847 0.77094170108088 0.13758519900842 74.922 > 34 35 As 0.11696003923847 0.72905829891912 0.63758519900842 74.922 > 35 36 As 0.88303996076153 0.22905829891912 0.86241480099158 74.922 > 36 *37 As 0.57326247694560 0.38412642750788 0.38433367849288 74.922 > 37 38 As 0.42673752305440 0.88412642750788 0.11566632150712 74.922 > 38 39 As 0.42673752305440 0.61587357249212 0.61566632150712 74.922 > 39 40 As 0.57326247694560 0.11587357249212 0.88433367849288 74.922 > 40 *41 As 0.26853838435414 0.87419263322935 0.43823229673990 74.922 > 41 42 As 0.73146161564586 0.37419263322935 0.06176770326010 74.922 > 42 43 As 0.73146161564586 0.12580736677065 0.56176770326009 74.922 > 43 44 As 0.26853838435414 0.62580736677065 0.93823229673991 74.922 > 44 *45 As 0.06735713068328 0.03780792645340 0.38320539463413 74.922 > 45 46 As 0.93264286931672 0.53780792645340 0.11679460536587 74.922 > 46 47 As 0.93264286931672 0.96219207354660 0.61679460536587 74.922 > 47 48 As 0.06735713068328 0.46219207354660 0.88320539463413 74.922 > 48 *49 As 0.54748861561495 0.84513368276977 0.39686944235677 74.922 > 49 50 As 0.45251138438505 0.34513368276977 0.10313055764324 74.922 > 50 51 As 0.45251138438505 0.15486631723023 0.60313055764323 74.922 > 51 52 As 0.54748861561495 0.65486631723023 0.89686944235677 74.922 > 52 *53 Tl 0.27802626430033 0.34936555010827 0.33731551447941 204.383 > 53 54 Tl 0.72197373569967 0.84936555010827 0.16268448552059 204.383 > 54 55 Tl 0.72197373569967 0.65063444989173 0.66268448552059 204.383 > 55 56 Tl 0.27802626430033 0.15063444989173 0.83731551447941 204.383 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.479031840011599 0.000000000000000 0.000000000000000 b 0.000000000000000 15.655451499999998 0.000000000000000 c -0.341334531564711 0.000000000000000 10.650256407882265 Atomic positions (fractional): *1 S 0.68158354988041 0.16399375546909 0.86175710988416 32.065 > 1 2 S 0.68158354988041 0.66399375546909 0.86175710988416 32.065 > 1 3 S 0.31841645011959 0.41399375546909 0.63824289011584 32.065 > 2 4 S 0.31841645011959 0.91399375546909 0.63824289011584 32.065 > 2 5 S 0.31841645011959 0.33600624453091 0.13824289011584 32.065 > 3 6 S 0.31841645011959 0.83600624453091 0.13824289011584 32.065 > 3 7 S 0.68158354988041 0.08600624453091 0.36175710988416 32.065 > 4 8 S 0.68158354988041 0.58600624453091 0.36175710988416 32.065 > 4 *9 S 0.84378745130277 0.08647027971360 0.06487533474856 32.065 > 5 10 S 0.84378745130277 0.58647027971360 0.06487533474856 32.065 > 5 11 S 0.15621254869723 0.33647027971360 0.43512466525144 32.065 > 6 12 S 0.15621254869723 0.83647027971360 0.43512466525144 32.065 > 6 13 S 0.15621254869723 0.41352972028640 0.93512466525144 32.065 > 7 14 S 0.15621254869723 0.91352972028640 0.93512466525144 32.065 > 7 15 S 0.84378745130277 0.16352972028640 0.56487533474856 32.065 > 8 16 S 0.84378745130277 0.66352972028640 0.56487533474856 32.065 > 8 *17 S 0.14216084700514 0.02125333141992 0.20284255066068 32.065 > 9 18 S 0.14216084700514 0.52125333141992 0.20284255066068 32.065 > 9 19 S 0.85783915299487 0.27125333141992 0.29715744933932 32.065 > 10 20 S 0.85783915299487 0.77125333141992 0.29715744933932 32.065 > 10 21 S 0.85783915299487 0.47874666858008 0.79715744933932 32.065 > 11 22 S 0.85783915299487 0.97874666858008 0.79715744933932 32.065 > 11 23 S 0.14216084700514 0.22874666858008 0.70284255066068 32.065 > 12 24 S 0.14216084700514 0.72874666858008 0.70284255066068 32.065 > 12 *25 S 0.18387495797161 0.04726701978123 0.51428979456183 32.065 > 13 26 S 0.18387495797161 0.54726701978123 0.51428979456183 32.065 > 13 27 S 0.81612504202838 0.29726701978123 0.98571020543817 32.065 > 14 28 S 0.81612504202838 0.79726701978123 0.98571020543817 32.065 > 14 29 S 0.81612504202838 0.45273298021877 0.48571020543817 32.065 > 15 30 S 0.81612504202838 0.95273298021877 0.48571020543817 32.065 > 15 31 S 0.18387495797161 0.20273298021877 0.01428979456183 32.065 > 16 32 S 0.18387495797161 0.70273298021877 0.01428979456183 32.065 > 16 *33 S 0.02865977400340 0.15899431583106 0.38256289533563 32.065 > 17 34 S 0.02865977400340 0.65899431583106 0.38256289533563 32.065 > 17 35 S 0.97134022599660 0.40899431583106 0.11743710466437 32.065 > 18 36 S 0.97134022599660 0.90899431583106 0.11743710466437 32.065 > 18 37 S 0.97134022599660 0.34100568416894 0.61743710466437 32.065 > 19 38 S 0.97134022599660 0.84100568416894 0.61743710466437 32.065 > 19 39 S 0.02865977400340 0.09100568416894 0.88256289533563 32.065 > 20 40 S 0.02865977400340 0.59100568416894 0.88256289533563 32.065 > 20 *41 S 0.33974913712047 0.19208031745913 0.60578576806630 32.065 > 21 42 S 0.33974913712047 0.69208031745913 0.60578576806630 32.065 > 21 43 S 0.66025086287953 0.44208031745913 0.89421423193370 32.065 > 22 44 S 0.66025086287953 0.94208031745913 0.89421423193370 32.065 > 22 45 S 0.66025086287953 0.30791968254087 0.39421423193370 32.065 > 23 46 S 0.66025086287953 0.80791968254087 0.39421423193370 32.065 > 23 47 S 0.33974913712047 0.05791968254087 0.10578576806630 32.065 > 24 48 S 0.33974913712047 0.55791968254087 0.10578576806630 32.065 > 24 *49 S 0.42904435246579 0.05288954975861 0.39989096086793 32.065 > 25 50 S 0.42904435246579 0.55288954975861 0.39989096086793 32.065 > 25 51 S 0.57095564753421 0.30288954975861 0.10010903913207 32.065 > 26 52 S 0.57095564753421 0.80288954975861 0.10010903913207 32.065 > 26 53 S 0.57095564753421 0.44711045024139 0.60010903913207 32.065 > 27 54 S 0.57095564753421 0.94711045024139 0.60010903913207 32.065 > 27 55 S 0.42904435246579 0.19711045024139 0.89989096086793 32.065 > 28 56 S 0.42904435246579 0.69711045024139 0.89989096086793 32.065 > 28 *57 S 0.56483041012930 0.07098238795887 0.09712678622918 32.065 > 29 58 S 0.56483041012930 0.57098238795887 0.09712678622918 32.065 > 29 59 S 0.43516958987070 0.32098238795887 0.40287321377083 32.065 > 30 60 S 0.43516958987070 0.82098238795887 0.40287321377083 32.065 > 30 61 S 0.43516958987070 0.42901761204113 0.90287321377083 32.065 > 31 62 S 0.43516958987070 0.92901761204113 0.90287321377083 32.065 > 31 63 S 0.56483041012930 0.17901761204113 0.59712678622917 32.065 > 32 64 S 0.56483041012930 0.67901761204113 0.59712678622917 32.065 > 32 *65 As 0.88303996076153 0.13547085054044 0.36241480099158 74.922 > 33 66 As 0.88303996076153 0.63547085054044 0.36241480099158 74.922 > 33 67 As 0.11696003923847 0.38547085054044 0.13758519900842 74.922 > 34 68 As 0.11696003923847 0.88547085054044 0.13758519900842 74.922 > 34 69 As 0.11696003923847 0.36452914945956 0.63758519900842 74.922 > 35 70 As 0.11696003923847 0.86452914945956 0.63758519900842 74.922 > 35 71 As 0.88303996076153 0.11452914945956 0.86241480099158 74.922 > 36 72 As 0.88303996076153 0.61452914945956 0.86241480099158 74.922 > 36 *73 As 0.57326247694560 0.19206321375394 0.38433367849288 74.922 > 37 74 As 0.57326247694560 0.69206321375394 0.38433367849288 74.922 > 37 75 As 0.42673752305440 0.44206321375394 0.11566632150712 74.922 > 38 76 As 0.42673752305440 0.94206321375394 0.11566632150712 74.922 > 38 77 As 0.42673752305440 0.30793678624606 0.61566632150712 74.922 > 39 78 As 0.42673752305440 0.80793678624606 0.61566632150712 74.922 > 39 79 As 0.57326247694560 0.05793678624606 0.88433367849288 74.922 > 40 80 As 0.57326247694560 0.55793678624606 0.88433367849288 74.922 > 40 *81 As 0.26853838435414 0.43709631661467 0.43823229673990 74.922 > 41 82 As 0.26853838435414 0.93709631661467 0.43823229673990 74.922 > 41 83 As 0.73146161564586 0.18709631661467 0.06176770326010 74.922 > 42 84 As 0.73146161564586 0.68709631661467 0.06176770326010 74.922 > 42 85 As 0.73146161564586 0.06290368338533 0.56176770326009 74.922 > 43 86 As 0.73146161564586 0.56290368338533 0.56176770326009 74.922 > 43 87 As 0.26853838435414 0.31290368338533 0.93823229673991 74.922 > 44 88 As 0.26853838435414 0.81290368338533 0.93823229673991 74.922 > 44 *89 As 0.06735713068328 0.01890396322670 0.38320539463413 74.922 > 45 90 As 0.06735713068328 0.51890396322670 0.38320539463413 74.922 > 45 91 As 0.93264286931672 0.26890396322670 0.11679460536587 74.922 > 46 92 As 0.93264286931672 0.76890396322670 0.11679460536587 74.922 > 46 93 As 0.93264286931672 0.48109603677330 0.61679460536587 74.922 > 47 94 As 0.93264286931672 0.98109603677330 0.61679460536587 74.922 > 47 95 As 0.06735713068328 0.23109603677330 0.88320539463413 74.922 > 48 96 As 0.06735713068328 0.73109603677330 0.88320539463413 74.922 > 48 *97 As 0.54748861561495 0.42256684138488 0.39686944235677 74.922 > 49 98 As 0.54748861561495 0.92256684138488 0.39686944235677 74.922 > 49 99 As 0.45251138438505 0.17256684138488 0.10313055764324 74.922 > 50 100 As 0.45251138438505 0.67256684138488 0.10313055764324 74.922 > 50 101 As 0.45251138438505 0.07743315861512 0.60313055764323 74.922 > 51 102 As 0.45251138438505 0.57743315861512 0.60313055764323 74.922 > 51 103 As 0.54748861561495 0.32743315861512 0.89686944235677 74.922 > 52 104 As 0.54748861561495 0.82743315861512 0.89686944235677 74.922 > 52 *105 Tl 0.27802626430033 0.17468277505414 0.33731551447941 204.383 > 53 106 Tl 0.27802626430033 0.67468277505414 0.33731551447941 204.383 > 53 107 Tl 0.72197373569967 0.42468277505414 0.16268448552059 204.383 > 54 108 Tl 0.72197373569967 0.92468277505414 0.16268448552059 204.383 > 54 109 Tl 0.72197373569967 0.32531722494586 0.66268448552059 204.383 > 55 110 Tl 0.72197373569967 0.82531722494586 0.66268448552059 204.383 > 55 111 Tl 0.27802626430033 0.07531722494586 0.83731551447941 204.383 > 56 112 Tl 0.27802626430033 0.57531722494586 0.83731551447941 204.383 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.4152129 0.0000000 -0.1138791 0.0000000 10.8337267 0.0000000 -0.1138862 0.0000000 8.4194736 -------------------------- Born effective charges -------------------------- 1 S -2.4750293 -1.0262558 -0.5126374 -1.1349343 -2.6270289 -0.3808415 0.0271053 -0.1504882 -1.1583907 2 S -2.4750293 1.0262558 -0.5126374 1.1349343 -2.6270289 0.3808415 0.0271053 0.1504882 -1.1583907 3 S -2.4750293 -1.0262558 -0.5126374 -1.1349343 -2.6270289 -0.3808415 0.0271053 -0.1504882 -1.1583907 4 S -2.4750293 1.0262558 -0.5126374 1.1349343 -2.6270289 0.3808415 0.0271053 0.1504882 -1.1583907 5 S -2.4058162 0.3497033 1.1136119 0.3492444 -1.5793195 -0.2944048 0.6775135 -0.0425267 -2.2680655 6 S -2.4058162 -0.3497033 1.1136119 -0.3492444 -1.5793195 0.2944048 0.6775135 0.0425267 -2.2680655 7 S -2.4058162 0.3497033 1.1136119 0.3492444 -1.5793195 -0.2944048 0.6775135 -0.0425267 -2.2680655 8 S -2.4058162 -0.3497033 1.1136119 -0.3492444 -1.5793195 0.2944048 0.6775135 0.0425267 -2.2680655 9 S -0.8991004 -0.1037074 0.1060456 0.1360081 -1.3750634 -0.8569752 0.3115209 -0.7753186 -1.8922260 10 S -0.8991004 0.1037074 0.1060456 -0.1360081 -1.3750634 0.8569752 0.3115209 0.7753186 -1.8922260 11 S -0.8991004 -0.1037074 0.1060456 0.1360081 -1.3750634 -0.8569752 0.3115209 -0.7753186 -1.8922260 12 S -0.8991004 0.1037074 0.1060456 -0.1360081 -1.3750634 0.8569752 0.3115209 0.7753186 -1.8922260 13 S -2.4149370 0.0882131 -0.0159923 0.3643220 -1.5130984 0.2749757 -0.4619455 0.4251228 -1.1159254 14 S -2.4149370 -0.0882131 -0.0159923 -0.3643220 -1.5130984 -0.2749757 -0.4619455 -0.4251228 -1.1159254 15 S -2.4149370 0.0882131 -0.0159923 0.3643220 -1.5130984 0.2749757 -0.4619455 0.4251228 -1.1159254 16 S -2.4149370 -0.0882131 -0.0159923 -0.3643220 -1.5130984 -0.2749757 -0.4619455 -0.4251228 -1.1159254 17 S -3.1176269 0.9797023 -0.3919064 0.8522348 -1.5015329 0.3257845 0.1510308 0.2603279 -0.3179942 18 S -3.1176269 -0.9797023 -0.3919064 -0.8522348 -1.5015329 -0.3257845 0.1510308 -0.2603279 -0.3179942 19 S -3.1176269 0.9797023 -0.3919064 0.8522348 -1.5015329 0.3257845 0.1510308 0.2603279 -0.3179942 20 S -3.1176269 -0.9797023 -0.3919064 -0.8522348 -1.5015329 -0.3257845 0.1510308 -0.2603279 -0.3179942 21 S -1.5565631 0.4126805 -0.2520156 -0.1932309 -4.5288219 -0.3548909 0.0454348 0.0262858 -1.4600194 22 S -1.5565631 -0.4126805 -0.2520156 0.1932309 -4.5288219 0.3548909 0.0454348 -0.0262858 -1.4600194 23 S -1.5565631 0.4126805 -0.2520156 -0.1932309 -4.5288219 -0.3548909 0.0454348 0.0262858 -1.4600194 24 S -1.5565631 -0.4126805 -0.2520156 0.1932309 -4.5288219 0.3548909 0.0454348 -0.0262858 -1.4600194 25 S -2.5101652 0.3607196 -0.1767522 0.5615511 -3.0584421 -0.6357185 -0.1071484 0.0444534 -1.5698429 26 S -2.5101652 -0.3607196 -0.1767522 -0.5615511 -3.0584421 0.6357185 -0.1071484 -0.0444534 -1.5698429 27 S -2.5101652 0.3607196 -0.1767522 0.5615511 -3.0584421 -0.6357185 -0.1071484 0.0444534 -1.5698429 28 S -2.5101652 -0.3607196 -0.1767522 -0.5615511 -3.0584421 0.6357185 -0.1071484 -0.0444534 -1.5698429 29 S -2.1648319 0.0093576 0.5497625 0.3410943 -2.3317636 -0.3645571 0.2640712 -0.0348159 -1.3296729 30 S -2.1648319 -0.0093576 0.5497625 -0.3410943 -2.3317636 0.3645571 0.2640712 0.0348159 -1.3296729 31 S -2.1648319 0.0093576 0.5497625 0.3410943 -2.3317636 -0.3645571 0.2640712 -0.0348159 -1.3296729 32 S -2.1648319 -0.0093576 0.5497625 -0.3410943 -2.3317636 0.3645571 0.2640712 0.0348159 -1.3296729 33 As 3.9878572 0.5564741 -0.8222946 -0.5049348 1.2559548 -0.8879994 -0.5382070 -1.1959333 2.5664454 34 As 3.9878572 -0.5564741 -0.8222946 0.5049348 1.2559548 0.8879994 -0.5382070 1.1959333 2.5664454 35 As 3.9878572 0.5564741 -0.8222946 -0.5049348 1.2559548 -0.8879994 -0.5382070 -1.1959333 2.5664454 36 As 3.9878572 -0.5564741 -0.8222946 0.5049348 1.2559548 0.8879994 -0.5382070 1.1959333 2.5664454 37 As 2.3874082 -1.1811396 -0.7714454 0.2118675 5.2525261 -0.2207488 -0.4592219 -0.0779760 1.2019385 38 As 2.3874082 1.1811396 -0.7714454 -0.2118675 5.2525261 0.2207488 -0.4592219 0.0779760 1.2019385 39 As 2.3874082 -1.1811396 -0.7714454 0.2118675 5.2525261 -0.2207488 -0.4592219 -0.0779760 1.2019385 40 As 2.3874082 1.1811396 -0.7714454 -0.2118675 5.2525261 0.2207488 -0.4592219 0.0779760 1.2019385 41 As 4.2707643 0.4693033 0.4828354 0.3369677 2.2240408 -0.5460110 0.1865386 -0.8035592 1.3615604 42 As 4.2707643 -0.4693033 0.4828354 -0.3369677 2.2240408 0.5460110 0.1865386 0.8035592 1.3615604 43 As 4.2707643 0.4693033 0.4828354 0.3369677 2.2240408 -0.5460110 0.1865386 -0.8035592 1.3615604 44 As 4.2707643 -0.4693033 0.4828354 -0.3369677 2.2240408 0.5460110 0.1865386 0.8035592 1.3615604 45 As 2.4073943 -1.6408401 0.4306053 -1.2293977 2.0770394 0.4767042 -0.0519750 -0.2222376 2.1391380 46 As 2.4073943 1.6408401 0.4306053 1.2293977 2.0770394 -0.4767042 -0.0519750 0.2222376 2.1391380 47 As 2.4073943 -1.6408401 0.4306053 -1.2293977 2.0770394 0.4767042 -0.0519750 -0.2222376 2.1391380 48 As 2.4073943 1.6408401 0.4306053 1.2293977 2.0770394 -0.4767042 -0.0519750 0.2222376 2.1391380 49 As 2.5828281 -0.7087700 0.1485976 -1.2534936 5.3202552 1.0681871 -0.0729519 0.3671367 1.4557428 50 As 2.5828281 0.7087700 0.1485976 1.2534936 5.3202552 -1.0681871 -0.0729519 -0.3671367 1.4557428 51 As 2.5828281 -0.7087700 0.1485976 -1.2534936 5.3202552 1.0681871 -0.0729519 0.3671367 1.4557428 52 As 2.5828281 0.7087700 0.1485976 1.2534936 5.3202552 -1.0681871 -0.0729519 -0.3671367 1.4557428 53 Tl 1.9078179 -0.1678646 0.1115857 -0.1911831 2.3852543 -0.1551719 0.0282348 0.0485225 2.3873118 54 Tl 1.9078179 0.1678646 0.1115857 0.1911831 2.3852543 0.1551719 0.0282348 -0.0485225 2.3873118 55 Tl 1.9078179 -0.1678646 0.1115857 -0.1911831 2.3852543 -0.1551719 0.0282348 0.0485225 2.3873118 56 Tl 1.9078179 0.1678646 0.1115857 0.1911831 2.3852543 0.1551719 0.0282348 -0.0485225 2.3873118 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1680 - Time: 1.942 Solver_block: 200 / 1680 - Time: 1.745 Solver_block: 300 / 1680 - Time: 1.746 Solver_block: 400 / 1680 - Time: 1.746 Solver_block: 500 / 1680 - Time: 1.746 Solver_block: 600 / 1680 - Time: 1.746 Solver_block: 700 / 1680 - Time: 1.749 Solver_block: 800 / 1680 - Time: 1.748 Solver_block: 900 / 1680 - Time: 1.749 Solver_block: 1000 / 1680 - Time: 1.752 Solver_block: 1100 / 1680 - Time: 1.748 Solver_block: 1200 / 1680 - Time: 1.748 Solver_block: 1300 / 1680 - Time: 1.743 Solver_block: 1400 / 1680 - Time: 1.748 Solver_block: 1500 / 1680 - Time: 1.751 Solver_block: 1600 / 1680 - Time: 1.748 Solver_block: 1680 / 1680 - Time: 1.413 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 30.472 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:11:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:11:47]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.479031840011599 0.000000000000000 0.000000000000000 b 0.000000000000000 7.827725749999999 0.000000000000000 c -0.341334531564711 0.000000000000000 10.650256407882265 Atomic positions (fractional): 1 S 0.68158354988041 0.32798751093818 0.86175710988416 32.065 2 S 0.31841645011959 0.82798751093818 0.63824289011584 32.065 3 S 0.31841645011959 0.67201248906182 0.13824289011584 32.065 4 S 0.68158354988041 0.17201248906182 0.36175710988416 32.065 5 S 0.84378745130277 0.17294055942719 0.06487533474856 32.065 6 S 0.15621254869723 0.67294055942719 0.43512466525144 32.065 7 S 0.15621254869723 0.82705944057281 0.93512466525144 32.065 8 S 0.84378745130277 0.32705944057281 0.56487533474856 32.065 9 S 0.14216084700514 0.04250666283983 0.20284255066068 32.065 10 S 0.85783915299487 0.54250666283983 0.29715744933932 32.065 11 S 0.85783915299487 0.95749333716017 0.79715744933932 32.065 12 S 0.14216084700514 0.45749333716017 0.70284255066068 32.065 13 S 0.18387495797161 0.09453403956247 0.51428979456183 32.065 14 S 0.81612504202838 0.59453403956246 0.98571020543817 32.065 15 S 0.81612504202838 0.90546596043754 0.48571020543817 32.065 16 S 0.18387495797161 0.40546596043754 0.01428979456183 32.065 17 S 0.02865977400340 0.31798863166212 0.38256289533563 32.065 18 S 0.97134022599660 0.81798863166212 0.11743710466437 32.065 19 S 0.97134022599660 0.68201136833788 0.61743710466437 32.065 20 S 0.02865977400340 0.18201136833788 0.88256289533563 32.065 21 S 0.33974913712047 0.38416063491827 0.60578576806630 32.065 22 S 0.66025086287953 0.88416063491827 0.89421423193370 32.065 23 S 0.66025086287953 0.61583936508173 0.39421423193370 32.065 24 S 0.33974913712047 0.11583936508173 0.10578576806630 32.065 25 S 0.42904435246579 0.10577909951723 0.39989096086793 32.065 26 S 0.57095564753421 0.60577909951722 0.10010903913207 32.065 27 S 0.57095564753421 0.89422090048278 0.60010903913207 32.065 28 S 0.42904435246579 0.39422090048278 0.89989096086793 32.065 29 S 0.56483041012930 0.14196477591773 0.09712678622918 32.065 30 S 0.43516958987070 0.64196477591773 0.40287321377083 32.065 31 S 0.43516958987070 0.85803522408227 0.90287321377083 32.065 32 S 0.56483041012930 0.35803522408227 0.59712678622917 32.065 33 As 0.88303996076153 0.27094170108088 0.36241480099158 74.922 34 As 0.11696003923847 0.77094170108088 0.13758519900842 74.922 35 As 0.11696003923847 0.72905829891912 0.63758519900842 74.922 36 As 0.88303996076153 0.22905829891912 0.86241480099158 74.922 37 As 0.57326247694560 0.38412642750788 0.38433367849288 74.922 38 As 0.42673752305440 0.88412642750788 0.11566632150712 74.922 39 As 0.42673752305440 0.61587357249212 0.61566632150712 74.922 40 As 0.57326247694560 0.11587357249212 0.88433367849288 74.922 41 As 0.26853838435414 0.87419263322935 0.43823229673990 74.922 42 As 0.73146161564586 0.37419263322935 0.06176770326010 74.922 43 As 0.73146161564586 0.12580736677065 0.56176770326009 74.922 44 As 0.26853838435414 0.62580736677065 0.93823229673991 74.922 45 As 0.06735713068328 0.03780792645340 0.38320539463413 74.922 46 As 0.93264286931672 0.53780792645340 0.11679460536587 74.922 47 As 0.93264286931672 0.96219207354660 0.61679460536587 74.922 48 As 0.06735713068328 0.46219207354660 0.88320539463413 74.922 49 As 0.54748861561495 0.84513368276977 0.39686944235677 74.922 50 As 0.45251138438505 0.34513368276977 0.10313055764324 74.922 51 As 0.45251138438505 0.15486631723023 0.60313055764323 74.922 52 As 0.54748861561495 0.65486631723023 0.89686944235677 74.922 53 Tl 0.27802626430033 0.34936555010827 0.33731551447941 204.383 54 Tl 0.72197373569967 0.84936555010827 0.16268448552059 204.383 55 Tl 0.72197373569967 0.65063444989173 0.66268448552059 204.383 56 Tl 0.27802626430033 0.15063444989173 0.83731551447941 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.479031840011599 0.000000000000000 0.000000000000000 b 0.000000000000000 15.655451499999998 0.000000000000000 c -0.341334531564711 0.000000000000000 10.650256407882265 Atomic positions (fractional): 1 S 0.68158354988041 0.16399375546909 0.86175710988416 32.065 > 1 2 S 0.68158354988041 0.66399375546909 0.86175710988416 32.065 > 1 3 S 0.31841645011959 0.41399375546909 0.63824289011584 32.065 > 3 4 S 0.31841645011959 0.91399375546909 0.63824289011584 32.065 > 3 5 S 0.31841645011959 0.33600624453091 0.13824289011584 32.065 > 5 6 S 0.31841645011959 0.83600624453091 0.13824289011584 32.065 > 5 7 S 0.68158354988041 0.08600624453091 0.36175710988416 32.065 > 7 8 S 0.68158354988041 0.58600624453091 0.36175710988416 32.065 > 7 9 S 0.84378745130277 0.08647027971360 0.06487533474856 32.065 > 9 10 S 0.84378745130277 0.58647027971360 0.06487533474856 32.065 > 9 11 S 0.15621254869723 0.33647027971360 0.43512466525144 32.065 > 11 12 S 0.15621254869723 0.83647027971360 0.43512466525144 32.065 > 11 13 S 0.15621254869723 0.41352972028640 0.93512466525144 32.065 > 13 14 S 0.15621254869723 0.91352972028640 0.93512466525144 32.065 > 13 15 S 0.84378745130277 0.16352972028640 0.56487533474856 32.065 > 15 16 S 0.84378745130277 0.66352972028640 0.56487533474856 32.065 > 15 17 S 0.14216084700514 0.02125333141992 0.20284255066068 32.065 > 17 18 S 0.14216084700514 0.52125333141992 0.20284255066068 32.065 > 17 19 S 0.85783915299487 0.27125333141992 0.29715744933932 32.065 > 19 20 S 0.85783915299487 0.77125333141992 0.29715744933932 32.065 > 19 21 S 0.85783915299487 0.47874666858008 0.79715744933932 32.065 > 21 22 S 0.85783915299487 0.97874666858008 0.79715744933932 32.065 > 21 23 S 0.14216084700514 0.22874666858008 0.70284255066068 32.065 > 23 24 S 0.14216084700514 0.72874666858008 0.70284255066068 32.065 > 23 25 S 0.18387495797161 0.04726701978123 0.51428979456183 32.065 > 25 26 S 0.18387495797161 0.54726701978123 0.51428979456183 32.065 > 25 27 S 0.81612504202838 0.29726701978123 0.98571020543817 32.065 > 27 28 S 0.81612504202838 0.79726701978123 0.98571020543817 32.065 > 27 29 S 0.81612504202838 0.45273298021877 0.48571020543817 32.065 > 29 30 S 0.81612504202838 0.95273298021877 0.48571020543817 32.065 > 29 31 S 0.18387495797161 0.20273298021877 0.01428979456183 32.065 > 31 32 S 0.18387495797161 0.70273298021877 0.01428979456183 32.065 > 31 33 S 0.02865977400340 0.15899431583106 0.38256289533563 32.065 > 33 34 S 0.02865977400340 0.65899431583106 0.38256289533563 32.065 > 33 35 S 0.97134022599660 0.40899431583106 0.11743710466437 32.065 > 35 36 S 0.97134022599660 0.90899431583106 0.11743710466437 32.065 > 35 37 S 0.97134022599660 0.34100568416894 0.61743710466437 32.065 > 37 38 S 0.97134022599660 0.84100568416894 0.61743710466437 32.065 > 37 39 S 0.02865977400340 0.09100568416894 0.88256289533563 32.065 > 39 40 S 0.02865977400340 0.59100568416894 0.88256289533563 32.065 > 39 41 S 0.33974913712047 0.19208031745913 0.60578576806630 32.065 > 41 42 S 0.33974913712047 0.69208031745913 0.60578576806630 32.065 > 41 43 S 0.66025086287953 0.44208031745913 0.89421423193370 32.065 > 43 44 S 0.66025086287953 0.94208031745913 0.89421423193370 32.065 > 43 45 S 0.66025086287953 0.30791968254087 0.39421423193370 32.065 > 45 46 S 0.66025086287953 0.80791968254087 0.39421423193370 32.065 > 45 47 S 0.33974913712047 0.05791968254087 0.10578576806630 32.065 > 47 48 S 0.33974913712047 0.55791968254087 0.10578576806630 32.065 > 47 49 S 0.42904435246579 0.05288954975861 0.39989096086793 32.065 > 49 50 S 0.42904435246579 0.55288954975861 0.39989096086793 32.065 > 49 51 S 0.57095564753421 0.30288954975861 0.10010903913207 32.065 > 51 52 S 0.57095564753421 0.80288954975861 0.10010903913207 32.065 > 51 53 S 0.57095564753421 0.44711045024139 0.60010903913207 32.065 > 53 54 S 0.57095564753421 0.94711045024139 0.60010903913207 32.065 > 53 55 S 0.42904435246579 0.19711045024139 0.89989096086793 32.065 > 55 56 S 0.42904435246579 0.69711045024139 0.89989096086793 32.065 > 55 57 S 0.56483041012930 0.07098238795887 0.09712678622918 32.065 > 57 58 S 0.56483041012930 0.57098238795887 0.09712678622918 32.065 > 57 59 S 0.43516958987070 0.32098238795887 0.40287321377083 32.065 > 59 60 S 0.43516958987070 0.82098238795887 0.40287321377083 32.065 > 59 61 S 0.43516958987070 0.42901761204113 0.90287321377083 32.065 > 61 62 S 0.43516958987070 0.92901761204113 0.90287321377083 32.065 > 61 63 S 0.56483041012930 0.17901761204113 0.59712678622917 32.065 > 63 64 S 0.56483041012930 0.67901761204113 0.59712678622917 32.065 > 63 65 As 0.88303996076153 0.13547085054044 0.36241480099158 74.922 > 65 66 As 0.88303996076153 0.63547085054044 0.36241480099158 74.922 > 65 67 As 0.11696003923847 0.38547085054044 0.13758519900842 74.922 > 67 68 As 0.11696003923847 0.88547085054044 0.13758519900842 74.922 > 67 69 As 0.11696003923847 0.36452914945956 0.63758519900842 74.922 > 69 70 As 0.11696003923847 0.86452914945956 0.63758519900842 74.922 > 69 71 As 0.88303996076153 0.11452914945956 0.86241480099158 74.922 > 71 72 As 0.88303996076153 0.61452914945956 0.86241480099158 74.922 > 71 73 As 0.57326247694560 0.19206321375394 0.38433367849288 74.922 > 73 74 As 0.57326247694560 0.69206321375394 0.38433367849288 74.922 > 73 75 As 0.42673752305440 0.44206321375394 0.11566632150712 74.922 > 75 76 As 0.42673752305440 0.94206321375394 0.11566632150712 74.922 > 75 77 As 0.42673752305440 0.30793678624606 0.61566632150712 74.922 > 77 78 As 0.42673752305440 0.80793678624606 0.61566632150712 74.922 > 77 79 As 0.57326247694560 0.05793678624606 0.88433367849288 74.922 > 79 80 As 0.57326247694560 0.55793678624606 0.88433367849288 74.922 > 79 81 As 0.26853838435414 0.43709631661467 0.43823229673990 74.922 > 81 82 As 0.26853838435414 0.93709631661467 0.43823229673990 74.922 > 81 83 As 0.73146161564586 0.18709631661467 0.06176770326010 74.922 > 83 84 As 0.73146161564586 0.68709631661467 0.06176770326010 74.922 > 83 85 As 0.73146161564586 0.06290368338533 0.56176770326009 74.922 > 85 86 As 0.73146161564586 0.56290368338533 0.56176770326009 74.922 > 85 87 As 0.26853838435414 0.31290368338533 0.93823229673991 74.922 > 87 88 As 0.26853838435414 0.81290368338533 0.93823229673991 74.922 > 87 89 As 0.06735713068328 0.01890396322670 0.38320539463413 74.922 > 89 90 As 0.06735713068328 0.51890396322670 0.38320539463413 74.922 > 89 91 As 0.93264286931672 0.26890396322670 0.11679460536587 74.922 > 91 92 As 0.93264286931672 0.76890396322670 0.11679460536587 74.922 > 91 93 As 0.93264286931672 0.48109603677330 0.61679460536587 74.922 > 93 94 As 0.93264286931672 0.98109603677330 0.61679460536587 74.922 > 93 95 As 0.06735713068328 0.23109603677330 0.88320539463413 74.922 > 95 96 As 0.06735713068328 0.73109603677330 0.88320539463413 74.922 > 95 97 As 0.54748861561495 0.42256684138488 0.39686944235677 74.922 > 97 98 As 0.54748861561495 0.92256684138488 0.39686944235677 74.922 > 97 99 As 0.45251138438505 0.17256684138488 0.10313055764324 74.922 > 99 100 As 0.45251138438505 0.67256684138488 0.10313055764324 74.922 > 99 101 As 0.45251138438505 0.07743315861512 0.60313055764323 74.922 > 101 102 As 0.45251138438505 0.57743315861512 0.60313055764323 74.922 > 101 103 As 0.54748861561495 0.32743315861512 0.89686944235677 74.922 > 103 104 As 0.54748861561495 0.82743315861512 0.89686944235677 74.922 > 103 105 Tl 0.27802626430033 0.17468277505414 0.33731551447941 204.383 > 105 106 Tl 0.27802626430033 0.67468277505414 0.33731551447941 204.383 > 105 107 Tl 0.72197373569967 0.42468277505414 0.16268448552059 204.383 > 107 108 Tl 0.72197373569967 0.92468277505414 0.16268448552059 204.383 > 107 109 Tl 0.72197373569967 0.32531722494586 0.66268448552059 204.383 > 109 110 Tl 0.72197373569967 0.82531722494586 0.66268448552059 204.383 > 109 111 Tl 0.27802626430033 0.07531722494586 0.83731551447941 204.383 > 111 112 Tl 0.27802626430033 0.57531722494586 0.83731551447941 204.383 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.4152129 0.0000000 -0.1138791 0.0000000 10.8337267 0.0000000 -0.1138862 0.0000000 8.4194736 -------------------------- Born effective charges -------------------------- 1 S -2.4750293 -1.0262558 -0.5126374 -1.1349343 -2.6270289 -0.3808415 0.0271053 -0.1504882 -1.1583907 2 S -2.4750293 1.0262558 -0.5126374 1.1349343 -2.6270289 0.3808415 0.0271053 0.1504882 -1.1583907 3 S -2.4750293 -1.0262558 -0.5126374 -1.1349343 -2.6270289 -0.3808415 0.0271053 -0.1504882 -1.1583907 4 S -2.4750293 1.0262558 -0.5126374 1.1349343 -2.6270289 0.3808415 0.0271053 0.1504882 -1.1583907 5 S -2.4058162 0.3497033 1.1136119 0.3492444 -1.5793195 -0.2944048 0.6775135 -0.0425267 -2.2680655 6 S -2.4058162 -0.3497033 1.1136119 -0.3492444 -1.5793195 0.2944048 0.6775135 0.0425267 -2.2680655 7 S -2.4058162 0.3497033 1.1136119 0.3492444 -1.5793195 -0.2944048 0.6775135 -0.0425267 -2.2680655 8 S -2.4058162 -0.3497033 1.1136119 -0.3492444 -1.5793195 0.2944048 0.6775135 0.0425267 -2.2680655 9 S -0.8991004 -0.1037074 0.1060456 0.1360081 -1.3750634 -0.8569752 0.3115209 -0.7753186 -1.8922260 10 S -0.8991004 0.1037074 0.1060456 -0.1360081 -1.3750634 0.8569752 0.3115209 0.7753186 -1.8922260 11 S -0.8991004 -0.1037074 0.1060456 0.1360081 -1.3750634 -0.8569752 0.3115209 -0.7753186 -1.8922260 12 S -0.8991004 0.1037074 0.1060456 -0.1360081 -1.3750634 0.8569752 0.3115209 0.7753186 -1.8922260 13 S -2.4149370 0.0882131 -0.0159923 0.3643220 -1.5130984 0.2749757 -0.4619455 0.4251228 -1.1159254 14 S -2.4149370 -0.0882131 -0.0159923 -0.3643220 -1.5130984 -0.2749757 -0.4619455 -0.4251228 -1.1159254 15 S -2.4149370 0.0882131 -0.0159923 0.3643220 -1.5130984 0.2749757 -0.4619455 0.4251228 -1.1159254 16 S -2.4149370 -0.0882131 -0.0159923 -0.3643220 -1.5130984 -0.2749757 -0.4619455 -0.4251228 -1.1159254 17 S -3.1176269 0.9797023 -0.3919064 0.8522348 -1.5015329 0.3257845 0.1510308 0.2603279 -0.3179942 18 S -3.1176269 -0.9797023 -0.3919064 -0.8522348 -1.5015329 -0.3257845 0.1510308 -0.2603279 -0.3179942 19 S -3.1176269 0.9797023 -0.3919064 0.8522348 -1.5015329 0.3257845 0.1510308 0.2603279 -0.3179942 20 S -3.1176269 -0.9797023 -0.3919064 -0.8522348 -1.5015329 -0.3257845 0.1510308 -0.2603279 -0.3179942 21 S -1.5565631 0.4126805 -0.2520156 -0.1932309 -4.5288219 -0.3548909 0.0454348 0.0262858 -1.4600194 22 S -1.5565631 -0.4126805 -0.2520156 0.1932309 -4.5288219 0.3548909 0.0454348 -0.0262858 -1.4600194 23 S -1.5565631 0.4126805 -0.2520156 -0.1932309 -4.5288219 -0.3548909 0.0454348 0.0262858 -1.4600194 24 S -1.5565631 -0.4126805 -0.2520156 0.1932309 -4.5288219 0.3548909 0.0454348 -0.0262858 -1.4600194 25 S -2.5101652 0.3607196 -0.1767522 0.5615511 -3.0584421 -0.6357185 -0.1071484 0.0444534 -1.5698429 26 S -2.5101652 -0.3607196 -0.1767522 -0.5615511 -3.0584421 0.6357185 -0.1071484 -0.0444534 -1.5698429 27 S -2.5101652 0.3607196 -0.1767522 0.5615511 -3.0584421 -0.6357185 -0.1071484 0.0444534 -1.5698429 28 S -2.5101652 -0.3607196 -0.1767522 -0.5615511 -3.0584421 0.6357185 -0.1071484 -0.0444534 -1.5698429 29 S -2.1648319 0.0093576 0.5497625 0.3410943 -2.3317636 -0.3645571 0.2640712 -0.0348159 -1.3296729 30 S -2.1648319 -0.0093576 0.5497625 -0.3410943 -2.3317636 0.3645571 0.2640712 0.0348159 -1.3296729 31 S -2.1648319 0.0093576 0.5497625 0.3410943 -2.3317636 -0.3645571 0.2640712 -0.0348159 -1.3296729 32 S -2.1648319 -0.0093576 0.5497625 -0.3410943 -2.3317636 0.3645571 0.2640712 0.0348159 -1.3296729 33 As 3.9878572 0.5564741 -0.8222946 -0.5049348 1.2559548 -0.8879994 -0.5382070 -1.1959333 2.5664454 34 As 3.9878572 -0.5564741 -0.8222946 0.5049348 1.2559548 0.8879994 -0.5382070 1.1959333 2.5664454 35 As 3.9878572 0.5564741 -0.8222946 -0.5049348 1.2559548 -0.8879994 -0.5382070 -1.1959333 2.5664454 36 As 3.9878572 -0.5564741 -0.8222946 0.5049348 1.2559548 0.8879994 -0.5382070 1.1959333 2.5664454 37 As 2.3874082 -1.1811396 -0.7714454 0.2118675 5.2525261 -0.2207488 -0.4592219 -0.0779760 1.2019385 38 As 2.3874082 1.1811396 -0.7714454 -0.2118675 5.2525261 0.2207488 -0.4592219 0.0779760 1.2019385 39 As 2.3874082 -1.1811396 -0.7714454 0.2118675 5.2525261 -0.2207488 -0.4592219 -0.0779760 1.2019385 40 As 2.3874082 1.1811396 -0.7714454 -0.2118675 5.2525261 0.2207488 -0.4592219 0.0779760 1.2019385 41 As 4.2707643 0.4693033 0.4828354 0.3369677 2.2240408 -0.5460110 0.1865386 -0.8035592 1.3615604 42 As 4.2707643 -0.4693033 0.4828354 -0.3369677 2.2240408 0.5460110 0.1865386 0.8035592 1.3615604 43 As 4.2707643 0.4693033 0.4828354 0.3369677 2.2240408 -0.5460110 0.1865386 -0.8035592 1.3615604 44 As 4.2707643 -0.4693033 0.4828354 -0.3369677 2.2240408 0.5460110 0.1865386 0.8035592 1.3615604 45 As 2.4073943 -1.6408401 0.4306053 -1.2293977 2.0770394 0.4767042 -0.0519750 -0.2222376 2.1391380 46 As 2.4073943 1.6408401 0.4306053 1.2293977 2.0770394 -0.4767042 -0.0519750 0.2222376 2.1391380 47 As 2.4073943 -1.6408401 0.4306053 -1.2293977 2.0770394 0.4767042 -0.0519750 -0.2222376 2.1391380 48 As 2.4073943 1.6408401 0.4306053 1.2293977 2.0770394 -0.4767042 -0.0519750 0.2222376 2.1391380 49 As 2.5828281 -0.7087700 0.1485976 -1.2534936 5.3202552 1.0681871 -0.0729519 0.3671367 1.4557428 50 As 2.5828281 0.7087700 0.1485976 1.2534936 5.3202552 -1.0681871 -0.0729519 -0.3671367 1.4557428 51 As 2.5828281 -0.7087700 0.1485976 -1.2534936 5.3202552 1.0681871 -0.0729519 0.3671367 1.4557428 52 As 2.5828281 0.7087700 0.1485976 1.2534936 5.3202552 -1.0681871 -0.0729519 -0.3671367 1.4557428 53 Tl 1.9078179 -0.1678646 0.1115857 -0.1911831 2.3852543 -0.1551719 0.0282348 0.0485225 2.3873118 54 Tl 1.9078179 0.1678646 0.1115857 0.1911831 2.3852543 0.1551719 0.0282348 -0.0485225 2.3873118 55 Tl 1.9078179 -0.1678646 0.1115857 -0.1911831 2.3852543 -0.1551719 0.0282348 0.0485225 2.3873118 56 Tl 1.9078179 0.1678646 0.1115857 0.1911831 2.3852543 0.1551719 0.0282348 -0.0485225 2.3873118 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:12:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:12:40]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.479031840011599 0.000000000000000 0.000000000000000 b 0.000000000000000 7.827725749999999 0.000000000000000 c -0.341334531564711 0.000000000000000 10.650256407882265 Atomic positions (fractional): 1 S 0.68158354988041 0.32798751093818 0.86175710988416 32.065 2 S 0.31841645011959 0.82798751093818 0.63824289011584 32.065 3 S 0.31841645011959 0.67201248906182 0.13824289011584 32.065 4 S 0.68158354988041 0.17201248906182 0.36175710988416 32.065 5 S 0.84378745130277 0.17294055942719 0.06487533474856 32.065 6 S 0.15621254869723 0.67294055942719 0.43512466525144 32.065 7 S 0.15621254869723 0.82705944057281 0.93512466525144 32.065 8 S 0.84378745130277 0.32705944057281 0.56487533474856 32.065 9 S 0.14216084700514 0.04250666283983 0.20284255066068 32.065 10 S 0.85783915299487 0.54250666283983 0.29715744933932 32.065 11 S 0.85783915299487 0.95749333716017 0.79715744933932 32.065 12 S 0.14216084700514 0.45749333716017 0.70284255066068 32.065 13 S 0.18387495797161 0.09453403956247 0.51428979456183 32.065 14 S 0.81612504202838 0.59453403956246 0.98571020543817 32.065 15 S 0.81612504202838 0.90546596043754 0.48571020543817 32.065 16 S 0.18387495797161 0.40546596043754 0.01428979456183 32.065 17 S 0.02865977400340 0.31798863166212 0.38256289533563 32.065 18 S 0.97134022599660 0.81798863166212 0.11743710466437 32.065 19 S 0.97134022599660 0.68201136833788 0.61743710466437 32.065 20 S 0.02865977400340 0.18201136833788 0.88256289533563 32.065 21 S 0.33974913712047 0.38416063491827 0.60578576806630 32.065 22 S 0.66025086287953 0.88416063491827 0.89421423193370 32.065 23 S 0.66025086287953 0.61583936508173 0.39421423193370 32.065 24 S 0.33974913712047 0.11583936508173 0.10578576806630 32.065 25 S 0.42904435246579 0.10577909951723 0.39989096086793 32.065 26 S 0.57095564753421 0.60577909951722 0.10010903913207 32.065 27 S 0.57095564753421 0.89422090048278 0.60010903913207 32.065 28 S 0.42904435246579 0.39422090048278 0.89989096086793 32.065 29 S 0.56483041012930 0.14196477591773 0.09712678622918 32.065 30 S 0.43516958987070 0.64196477591773 0.40287321377083 32.065 31 S 0.43516958987070 0.85803522408227 0.90287321377083 32.065 32 S 0.56483041012930 0.35803522408227 0.59712678622917 32.065 33 As 0.88303996076153 0.27094170108088 0.36241480099158 74.922 34 As 0.11696003923847 0.77094170108088 0.13758519900842 74.922 35 As 0.11696003923847 0.72905829891912 0.63758519900842 74.922 36 As 0.88303996076153 0.22905829891912 0.86241480099158 74.922 37 As 0.57326247694560 0.38412642750788 0.38433367849288 74.922 38 As 0.42673752305440 0.88412642750788 0.11566632150712 74.922 39 As 0.42673752305440 0.61587357249212 0.61566632150712 74.922 40 As 0.57326247694560 0.11587357249212 0.88433367849288 74.922 41 As 0.26853838435414 0.87419263322935 0.43823229673990 74.922 42 As 0.73146161564586 0.37419263322935 0.06176770326010 74.922 43 As 0.73146161564586 0.12580736677065 0.56176770326009 74.922 44 As 0.26853838435414 0.62580736677065 0.93823229673991 74.922 45 As 0.06735713068328 0.03780792645340 0.38320539463413 74.922 46 As 0.93264286931672 0.53780792645340 0.11679460536587 74.922 47 As 0.93264286931672 0.96219207354660 0.61679460536587 74.922 48 As 0.06735713068328 0.46219207354660 0.88320539463413 74.922 49 As 0.54748861561495 0.84513368276977 0.39686944235677 74.922 50 As 0.45251138438505 0.34513368276977 0.10313055764324 74.922 51 As 0.45251138438505 0.15486631723023 0.60313055764323 74.922 52 As 0.54748861561495 0.65486631723023 0.89686944235677 74.922 53 Tl 0.27802626430033 0.34936555010827 0.33731551447941 204.383 54 Tl 0.72197373569967 0.84936555010827 0.16268448552059 204.383 55 Tl 0.72197373569967 0.65063444989173 0.66268448552059 204.383 56 Tl 0.27802626430033 0.15063444989173 0.83731551447941 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.479031840011599 0.000000000000000 0.000000000000000 b 0.000000000000000 15.655451499999998 0.000000000000000 c -0.341334531564711 0.000000000000000 10.650256407882265 Atomic positions (fractional): 1 S 0.68158354988041 0.16399375546909 0.86175710988416 32.065 > 1 2 S 0.68158354988041 0.66399375546909 0.86175710988416 32.065 > 1 3 S 0.31841645011959 0.41399375546909 0.63824289011584 32.065 > 3 4 S 0.31841645011959 0.91399375546909 0.63824289011584 32.065 > 3 5 S 0.31841645011959 0.33600624453091 0.13824289011584 32.065 > 5 6 S 0.31841645011959 0.83600624453091 0.13824289011584 32.065 > 5 7 S 0.68158354988041 0.08600624453091 0.36175710988416 32.065 > 7 8 S 0.68158354988041 0.58600624453091 0.36175710988416 32.065 > 7 9 S 0.84378745130277 0.08647027971360 0.06487533474856 32.065 > 9 10 S 0.84378745130277 0.58647027971360 0.06487533474856 32.065 > 9 11 S 0.15621254869723 0.33647027971360 0.43512466525144 32.065 > 11 12 S 0.15621254869723 0.83647027971360 0.43512466525144 32.065 > 11 13 S 0.15621254869723 0.41352972028640 0.93512466525144 32.065 > 13 14 S 0.15621254869723 0.91352972028640 0.93512466525144 32.065 > 13 15 S 0.84378745130277 0.16352972028640 0.56487533474856 32.065 > 15 16 S 0.84378745130277 0.66352972028640 0.56487533474856 32.065 > 15 17 S 0.14216084700514 0.02125333141992 0.20284255066068 32.065 > 17 18 S 0.14216084700514 0.52125333141992 0.20284255066068 32.065 > 17 19 S 0.85783915299487 0.27125333141992 0.29715744933932 32.065 > 19 20 S 0.85783915299487 0.77125333141992 0.29715744933932 32.065 > 19 21 S 0.85783915299487 0.47874666858008 0.79715744933932 32.065 > 21 22 S 0.85783915299487 0.97874666858008 0.79715744933932 32.065 > 21 23 S 0.14216084700514 0.22874666858008 0.70284255066068 32.065 > 23 24 S 0.14216084700514 0.72874666858008 0.70284255066068 32.065 > 23 25 S 0.18387495797161 0.04726701978123 0.51428979456183 32.065 > 25 26 S 0.18387495797161 0.54726701978123 0.51428979456183 32.065 > 25 27 S 0.81612504202838 0.29726701978123 0.98571020543817 32.065 > 27 28 S 0.81612504202838 0.79726701978123 0.98571020543817 32.065 > 27 29 S 0.81612504202838 0.45273298021877 0.48571020543817 32.065 > 29 30 S 0.81612504202838 0.95273298021877 0.48571020543817 32.065 > 29 31 S 0.18387495797161 0.20273298021877 0.01428979456183 32.065 > 31 32 S 0.18387495797161 0.70273298021877 0.01428979456183 32.065 > 31 33 S 0.02865977400340 0.15899431583106 0.38256289533563 32.065 > 33 34 S 0.02865977400340 0.65899431583106 0.38256289533563 32.065 > 33 35 S 0.97134022599660 0.40899431583106 0.11743710466437 32.065 > 35 36 S 0.97134022599660 0.90899431583106 0.11743710466437 32.065 > 35 37 S 0.97134022599660 0.34100568416894 0.61743710466437 32.065 > 37 38 S 0.97134022599660 0.84100568416894 0.61743710466437 32.065 > 37 39 S 0.02865977400340 0.09100568416894 0.88256289533563 32.065 > 39 40 S 0.02865977400340 0.59100568416894 0.88256289533563 32.065 > 39 41 S 0.33974913712047 0.19208031745913 0.60578576806630 32.065 > 41 42 S 0.33974913712047 0.69208031745913 0.60578576806630 32.065 > 41 43 S 0.66025086287953 0.44208031745913 0.89421423193370 32.065 > 43 44 S 0.66025086287953 0.94208031745913 0.89421423193370 32.065 > 43 45 S 0.66025086287953 0.30791968254087 0.39421423193370 32.065 > 45 46 S 0.66025086287953 0.80791968254087 0.39421423193370 32.065 > 45 47 S 0.33974913712047 0.05791968254087 0.10578576806630 32.065 > 47 48 S 0.33974913712047 0.55791968254087 0.10578576806630 32.065 > 47 49 S 0.42904435246579 0.05288954975861 0.39989096086793 32.065 > 49 50 S 0.42904435246579 0.55288954975861 0.39989096086793 32.065 > 49 51 S 0.57095564753421 0.30288954975861 0.10010903913207 32.065 > 51 52 S 0.57095564753421 0.80288954975861 0.10010903913207 32.065 > 51 53 S 0.57095564753421 0.44711045024139 0.60010903913207 32.065 > 53 54 S 0.57095564753421 0.94711045024139 0.60010903913207 32.065 > 53 55 S 0.42904435246579 0.19711045024139 0.89989096086793 32.065 > 55 56 S 0.42904435246579 0.69711045024139 0.89989096086793 32.065 > 55 57 S 0.56483041012930 0.07098238795887 0.09712678622918 32.065 > 57 58 S 0.56483041012930 0.57098238795887 0.09712678622918 32.065 > 57 59 S 0.43516958987070 0.32098238795887 0.40287321377083 32.065 > 59 60 S 0.43516958987070 0.82098238795887 0.40287321377083 32.065 > 59 61 S 0.43516958987070 0.42901761204113 0.90287321377083 32.065 > 61 62 S 0.43516958987070 0.92901761204113 0.90287321377083 32.065 > 61 63 S 0.56483041012930 0.17901761204113 0.59712678622917 32.065 > 63 64 S 0.56483041012930 0.67901761204113 0.59712678622917 32.065 > 63 65 As 0.88303996076153 0.13547085054044 0.36241480099158 74.922 > 65 66 As 0.88303996076153 0.63547085054044 0.36241480099158 74.922 > 65 67 As 0.11696003923847 0.38547085054044 0.13758519900842 74.922 > 67 68 As 0.11696003923847 0.88547085054044 0.13758519900842 74.922 > 67 69 As 0.11696003923847 0.36452914945956 0.63758519900842 74.922 > 69 70 As 0.11696003923847 0.86452914945956 0.63758519900842 74.922 > 69 71 As 0.88303996076153 0.11452914945956 0.86241480099158 74.922 > 71 72 As 0.88303996076153 0.61452914945956 0.86241480099158 74.922 > 71 73 As 0.57326247694560 0.19206321375394 0.38433367849288 74.922 > 73 74 As 0.57326247694560 0.69206321375394 0.38433367849288 74.922 > 73 75 As 0.42673752305440 0.44206321375394 0.11566632150712 74.922 > 75 76 As 0.42673752305440 0.94206321375394 0.11566632150712 74.922 > 75 77 As 0.42673752305440 0.30793678624606 0.61566632150712 74.922 > 77 78 As 0.42673752305440 0.80793678624606 0.61566632150712 74.922 > 77 79 As 0.57326247694560 0.05793678624606 0.88433367849288 74.922 > 79 80 As 0.57326247694560 0.55793678624606 0.88433367849288 74.922 > 79 81 As 0.26853838435414 0.43709631661467 0.43823229673990 74.922 > 81 82 As 0.26853838435414 0.93709631661467 0.43823229673990 74.922 > 81 83 As 0.73146161564586 0.18709631661467 0.06176770326010 74.922 > 83 84 As 0.73146161564586 0.68709631661467 0.06176770326010 74.922 > 83 85 As 0.73146161564586 0.06290368338533 0.56176770326009 74.922 > 85 86 As 0.73146161564586 0.56290368338533 0.56176770326009 74.922 > 85 87 As 0.26853838435414 0.31290368338533 0.93823229673991 74.922 > 87 88 As 0.26853838435414 0.81290368338533 0.93823229673991 74.922 > 87 89 As 0.06735713068328 0.01890396322670 0.38320539463413 74.922 > 89 90 As 0.06735713068328 0.51890396322670 0.38320539463413 74.922 > 89 91 As 0.93264286931672 0.26890396322670 0.11679460536587 74.922 > 91 92 As 0.93264286931672 0.76890396322670 0.11679460536587 74.922 > 91 93 As 0.93264286931672 0.48109603677330 0.61679460536587 74.922 > 93 94 As 0.93264286931672 0.98109603677330 0.61679460536587 74.922 > 93 95 As 0.06735713068328 0.23109603677330 0.88320539463413 74.922 > 95 96 As 0.06735713068328 0.73109603677330 0.88320539463413 74.922 > 95 97 As 0.54748861561495 0.42256684138488 0.39686944235677 74.922 > 97 98 As 0.54748861561495 0.92256684138488 0.39686944235677 74.922 > 97 99 As 0.45251138438505 0.17256684138488 0.10313055764324 74.922 > 99 100 As 0.45251138438505 0.67256684138488 0.10313055764324 74.922 > 99 101 As 0.45251138438505 0.07743315861512 0.60313055764323 74.922 > 101 102 As 0.45251138438505 0.57743315861512 0.60313055764323 74.922 > 101 103 As 0.54748861561495 0.32743315861512 0.89686944235677 74.922 > 103 104 As 0.54748861561495 0.82743315861512 0.89686944235677 74.922 > 103 105 Tl 0.27802626430033 0.17468277505414 0.33731551447941 204.383 > 105 106 Tl 0.27802626430033 0.67468277505414 0.33731551447941 204.383 > 105 107 Tl 0.72197373569967 0.42468277505414 0.16268448552059 204.383 > 107 108 Tl 0.72197373569967 0.92468277505414 0.16268448552059 204.383 > 107 109 Tl 0.72197373569967 0.32531722494586 0.66268448552059 204.383 > 109 110 Tl 0.72197373569967 0.82531722494586 0.66268448552059 204.383 > 109 111 Tl 0.27802626430033 0.07531722494586 0.83731551447941 204.383 > 111 112 Tl 0.27802626430033 0.57531722494586 0.83731551447941 204.383 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.4152129 0.0000000 -0.1138791 0.0000000 10.8337267 0.0000000 -0.1138862 0.0000000 8.4194736 -------------------------- Born effective charges -------------------------- 1 S -2.4750293 -1.0262558 -0.5126374 -1.1349343 -2.6270289 -0.3808415 0.0271053 -0.1504882 -1.1583907 2 S -2.4750293 1.0262558 -0.5126374 1.1349343 -2.6270289 0.3808415 0.0271053 0.1504882 -1.1583907 3 S -2.4750293 -1.0262558 -0.5126374 -1.1349343 -2.6270289 -0.3808415 0.0271053 -0.1504882 -1.1583907 4 S -2.4750293 1.0262558 -0.5126374 1.1349343 -2.6270289 0.3808415 0.0271053 0.1504882 -1.1583907 5 S -2.4058162 0.3497033 1.1136119 0.3492444 -1.5793195 -0.2944048 0.6775135 -0.0425267 -2.2680655 6 S -2.4058162 -0.3497033 1.1136119 -0.3492444 -1.5793195 0.2944048 0.6775135 0.0425267 -2.2680655 7 S -2.4058162 0.3497033 1.1136119 0.3492444 -1.5793195 -0.2944048 0.6775135 -0.0425267 -2.2680655 8 S -2.4058162 -0.3497033 1.1136119 -0.3492444 -1.5793195 0.2944048 0.6775135 0.0425267 -2.2680655 9 S -0.8991004 -0.1037074 0.1060456 0.1360081 -1.3750634 -0.8569752 0.3115209 -0.7753186 -1.8922260 10 S -0.8991004 0.1037074 0.1060456 -0.1360081 -1.3750634 0.8569752 0.3115209 0.7753186 -1.8922260 11 S -0.8991004 -0.1037074 0.1060456 0.1360081 -1.3750634 -0.8569752 0.3115209 -0.7753186 -1.8922260 12 S -0.8991004 0.1037074 0.1060456 -0.1360081 -1.3750634 0.8569752 0.3115209 0.7753186 -1.8922260 13 S -2.4149370 0.0882131 -0.0159923 0.3643220 -1.5130984 0.2749757 -0.4619455 0.4251228 -1.1159254 14 S -2.4149370 -0.0882131 -0.0159923 -0.3643220 -1.5130984 -0.2749757 -0.4619455 -0.4251228 -1.1159254 15 S -2.4149370 0.0882131 -0.0159923 0.3643220 -1.5130984 0.2749757 -0.4619455 0.4251228 -1.1159254 16 S -2.4149370 -0.0882131 -0.0159923 -0.3643220 -1.5130984 -0.2749757 -0.4619455 -0.4251228 -1.1159254 17 S -3.1176269 0.9797023 -0.3919064 0.8522348 -1.5015329 0.3257845 0.1510308 0.2603279 -0.3179942 18 S -3.1176269 -0.9797023 -0.3919064 -0.8522348 -1.5015329 -0.3257845 0.1510308 -0.2603279 -0.3179942 19 S -3.1176269 0.9797023 -0.3919064 0.8522348 -1.5015329 0.3257845 0.1510308 0.2603279 -0.3179942 20 S -3.1176269 -0.9797023 -0.3919064 -0.8522348 -1.5015329 -0.3257845 0.1510308 -0.2603279 -0.3179942 21 S -1.5565631 0.4126805 -0.2520156 -0.1932309 -4.5288219 -0.3548909 0.0454348 0.0262858 -1.4600194 22 S -1.5565631 -0.4126805 -0.2520156 0.1932309 -4.5288219 0.3548909 0.0454348 -0.0262858 -1.4600194 23 S -1.5565631 0.4126805 -0.2520156 -0.1932309 -4.5288219 -0.3548909 0.0454348 0.0262858 -1.4600194 24 S -1.5565631 -0.4126805 -0.2520156 0.1932309 -4.5288219 0.3548909 0.0454348 -0.0262858 -1.4600194 25 S -2.5101652 0.3607196 -0.1767522 0.5615511 -3.0584421 -0.6357185 -0.1071484 0.0444534 -1.5698429 26 S -2.5101652 -0.3607196 -0.1767522 -0.5615511 -3.0584421 0.6357185 -0.1071484 -0.0444534 -1.5698429 27 S -2.5101652 0.3607196 -0.1767522 0.5615511 -3.0584421 -0.6357185 -0.1071484 0.0444534 -1.5698429 28 S -2.5101652 -0.3607196 -0.1767522 -0.5615511 -3.0584421 0.6357185 -0.1071484 -0.0444534 -1.5698429 29 S -2.1648319 0.0093576 0.5497625 0.3410943 -2.3317636 -0.3645571 0.2640712 -0.0348159 -1.3296729 30 S -2.1648319 -0.0093576 0.5497625 -0.3410943 -2.3317636 0.3645571 0.2640712 0.0348159 -1.3296729 31 S -2.1648319 0.0093576 0.5497625 0.3410943 -2.3317636 -0.3645571 0.2640712 -0.0348159 -1.3296729 32 S -2.1648319 -0.0093576 0.5497625 -0.3410943 -2.3317636 0.3645571 0.2640712 0.0348159 -1.3296729 33 As 3.9878572 0.5564741 -0.8222946 -0.5049348 1.2559548 -0.8879994 -0.5382070 -1.1959333 2.5664454 34 As 3.9878572 -0.5564741 -0.8222946 0.5049348 1.2559548 0.8879994 -0.5382070 1.1959333 2.5664454 35 As 3.9878572 0.5564741 -0.8222946 -0.5049348 1.2559548 -0.8879994 -0.5382070 -1.1959333 2.5664454 36 As 3.9878572 -0.5564741 -0.8222946 0.5049348 1.2559548 0.8879994 -0.5382070 1.1959333 2.5664454 37 As 2.3874082 -1.1811396 -0.7714454 0.2118675 5.2525261 -0.2207488 -0.4592219 -0.0779760 1.2019385 38 As 2.3874082 1.1811396 -0.7714454 -0.2118675 5.2525261 0.2207488 -0.4592219 0.0779760 1.2019385 39 As 2.3874082 -1.1811396 -0.7714454 0.2118675 5.2525261 -0.2207488 -0.4592219 -0.0779760 1.2019385 40 As 2.3874082 1.1811396 -0.7714454 -0.2118675 5.2525261 0.2207488 -0.4592219 0.0779760 1.2019385 41 As 4.2707643 0.4693033 0.4828354 0.3369677 2.2240408 -0.5460110 0.1865386 -0.8035592 1.3615604 42 As 4.2707643 -0.4693033 0.4828354 -0.3369677 2.2240408 0.5460110 0.1865386 0.8035592 1.3615604 43 As 4.2707643 0.4693033 0.4828354 0.3369677 2.2240408 -0.5460110 0.1865386 -0.8035592 1.3615604 44 As 4.2707643 -0.4693033 0.4828354 -0.3369677 2.2240408 0.5460110 0.1865386 0.8035592 1.3615604 45 As 2.4073943 -1.6408401 0.4306053 -1.2293977 2.0770394 0.4767042 -0.0519750 -0.2222376 2.1391380 46 As 2.4073943 1.6408401 0.4306053 1.2293977 2.0770394 -0.4767042 -0.0519750 0.2222376 2.1391380 47 As 2.4073943 -1.6408401 0.4306053 -1.2293977 2.0770394 0.4767042 -0.0519750 -0.2222376 2.1391380 48 As 2.4073943 1.6408401 0.4306053 1.2293977 2.0770394 -0.4767042 -0.0519750 0.2222376 2.1391380 49 As 2.5828281 -0.7087700 0.1485976 -1.2534936 5.3202552 1.0681871 -0.0729519 0.3671367 1.4557428 50 As 2.5828281 0.7087700 0.1485976 1.2534936 5.3202552 -1.0681871 -0.0729519 -0.3671367 1.4557428 51 As 2.5828281 -0.7087700 0.1485976 -1.2534936 5.3202552 1.0681871 -0.0729519 0.3671367 1.4557428 52 As 2.5828281 0.7087700 0.1485976 1.2534936 5.3202552 -1.0681871 -0.0729519 -0.3671367 1.4557428 53 Tl 1.9078179 -0.1678646 0.1115857 -0.1911831 2.3852543 -0.1551719 0.0282348 0.0485225 2.3873118 54 Tl 1.9078179 0.1678646 0.1115857 0.1911831 2.3852543 0.1551719 0.0282348 -0.0485225 2.3873118 55 Tl 1.9078179 -0.1678646 0.1115857 -0.1911831 2.3852543 -0.1551719 0.0282348 0.0485225 2.3873118 56 Tl 1.9078179 0.1678646 0.1115857 0.1911831 2.3852543 0.1551719 0.0282348 -0.0485225 2.3873118 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (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 6 5 ] 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: 0.38, Number of G-points: 291, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 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 0.670 ( 0.000 0.000 0.000) 0.000 0.804 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.655 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.910 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 0.000 0.000) 0.000 7.638 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.775 ( 0.000 0.000 0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 8.007 ( 0.000 0.000 0.000) 0.000 8.097 ( 0.000 0.000 0.000) 0.000 8.129 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.571 ( 0.000 0.000 0.000) 0.000 8.631 ( 0.000 0.000 0.000) 0.000 8.745 ( 0.000 0.000 0.000) 0.000 8.815 ( 0.000 0.000 0.000) 0.000 8.855 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.101 ( 0.000 0.000 0.000) 0.000 9.328 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 9.472 ( 0.000 0.000 0.000) 0.000 9.558 ( 0.000 0.000 0.000) 0.000 9.684 ( 0.000 0.000 0.000) 0.000 9.695 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 9.802 ( 0.000 0.000 0.000) 0.000 9.849 ( 0.000 0.000 0.000) 0.000 9.912 ( 0.000 0.000 0.000) 0.000 9.913 ( 0.000 0.000 0.000) 0.000 9.985 ( 0.000 0.000 0.000) 0.000 10.022 ( 0.000 0.000 0.000) 0.000 10.084 ( 0.000 0.000 0.000) 0.000 10.121 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 10.300 ( 0.000 0.000 0.000) 0.000 10.311 ( 0.000 0.000 0.000) 0.000 10.323 ( 0.000 0.000 0.000) 0.000 10.358 ( 0.000 0.000 0.000) 0.000 10.484 ( 0.000 0.000 0.000) 0.000 10.515 ( 0.000 0.000 0.000) 0.000 10.549 ( 0.000 0.000 0.000) 0.000 10.577 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 10.787 ( 0.000 0.000 0.000) 0.000 10.811 ( 0.000 0.000 0.000) 0.000 10.987 ( 0.000 0.000 0.000) 0.000 11.042 ( 0.000 0.000 0.000) 0.000 11.067 ( 0.000 0.000 0.000) 0.000 11.072 ( 0.000 0.000 0.000) 0.000 11.078 ( 0.000 0.000 0.000) 0.000 11.087 ( 0.000 0.000 0.000) 0.000 11.220 ( 0.000 0.000 0.000) 0.000 11.351 ( 0.000 0.000 0.000) 0.000 11.362 ( 0.000 0.000 0.000) 0.000 11.448 ( 0.000 0.000 0.000) 0.000 11.498 ( 0.000 0.000 0.000) 0.000 11.578 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 13.348 0.000 5.791) 14.550 0.415 ( 10.111 0.000 1.013) 10.162 0.633 ( 22.911 0.000 -1.878) 22.988 0.674 ( 5.062 0.000 -1.361) 5.242 0.686 ( -9.601 0.000 -5.629) 11.130 0.850 ( -1.640 0.000 2.662) 3.126 0.932 ( -0.094 0.000 1.816) 1.818 0.982 ( -0.872 0.000 1.329) 1.589 0.994 ( -2.189 0.000 -0.460) 2.237 1.016 ( 0.385 0.000 -0.460) 0.600 1.053 ( -1.672 0.000 0.203) 1.684 1.067 ( -0.621 0.000 -0.182) 0.648 1.137 ( 1.811 0.000 -0.811) 1.984 1.162 ( 1.247 0.000 0.219) 1.266 1.166 ( 0.266 0.000 3.209) 3.220 1.218 ( 3.255 0.000 0.604) 3.311 1.220 ( 0.411 0.000 -1.676) 1.726 1.344 ( -0.765 0.000 -1.315) 1.522 1.358 ( -2.348 0.000 -0.566) 2.415 1.404 ( -0.124 0.000 -0.699) 0.710 1.442 ( -0.150 0.000 1.160) 1.170 1.457 ( -3.582 0.000 1.580) 3.915 1.505 ( 1.093 0.000 -2.644) 2.862 1.589 ( -0.798 0.000 1.244) 1.478 1.615 ( -3.990 0.000 -0.207) 3.995 1.631 ( -2.607 0.000 -0.589) 2.673 1.649 ( -4.071 0.000 -1.269) 4.264 1.796 ( -1.456 0.000 1.787) 2.305 1.832 ( 4.642 0.000 1.742) 4.958 1.898 ( 1.803 0.000 -0.561) 1.888 1.921 ( 2.972 0.000 -3.250) 4.404 1.958 ( 1.275 0.000 2.784) 3.062 2.015 ( -0.758 0.000 -1.522) 1.701 2.049 ( -2.851 0.000 1.679) 3.308 2.100 ( -1.082 0.000 -1.050) 1.507 2.218 ( -3.343 0.000 0.983) 3.485 2.252 ( -6.976 0.000 -2.693) 7.478 2.275 ( -0.276 0.000 -3.641) 3.651 2.366 ( 4.360 0.000 -0.284) 4.370 2.427 ( 2.188 0.000 2.681) 3.461 2.452 ( -2.000 0.000 1.303) 2.387 2.480 ( -0.327 0.000 -0.418) 0.531 2.493 ( -2.726 0.000 0.178) 2.732 2.547 ( 0.017 0.000 0.758) 0.758 2.584 ( -0.946 0.000 0.479) 1.061 2.631 ( -1.125 0.000 -0.044) 1.126 2.677 ( 2.023 0.000 0.396) 2.061 2.694 ( 2.716 0.000 3.627) 4.531 2.739 ( 1.167 0.000 -0.170) 1.180 2.772 ( -1.899 0.000 -3.507) 3.988 2.827 ( 2.925 0.000 0.133) 2.928 2.837 ( 0.335 0.000 0.008) 0.335 2.904 ( -3.167 0.000 -0.766) 3.258 2.966 ( 3.452 0.000 -0.755) 3.533 3.006 ( 1.649 0.000 2.143) 2.704 3.013 ( -1.498 0.000 0.147) 1.505 3.064 ( 1.919 0.000 -0.748) 2.060 3.254 ( 4.756 0.000 -1.910) 5.125 3.261 ( -1.543 0.000 0.413) 1.597 3.328 ( 0.484 0.000 1.817) 1.880 3.358 ( -2.645 0.000 -0.627) 2.718 3.378 ( -2.010 0.000 -0.209) 2.021 3.382 ( -3.515 0.000 1.163) 3.702 3.488 ( -1.800 0.000 -0.161) 1.807 3.514 ( 1.009 0.000 -1.315) 1.657 3.559 ( 2.531 0.000 -0.957) 2.706 3.626 ( 3.425 0.000 1.414) 3.705 3.686 ( -0.976 0.000 1.118) 1.483 3.764 ( 1.048 0.000 2.856) 3.042 3.768 ( -1.264 0.000 -1.404) 1.889 3.830 ( -2.641 0.000 1.324) 2.954 3.887 ( 3.459 0.000 -1.192) 3.658 3.927 ( -2.371 0.000 2.546) 3.479 3.935 ( 2.699 0.000 -2.630) 3.769 4.057 ( -4.145 0.000 0.283) 4.154 4.130 ( 2.364 0.000 -1.212) 2.657 4.145 ( 4.956 0.000 -1.951) 5.326 4.159 ( -5.228 0.000 -0.214) 5.232 4.301 ( -2.276 0.000 1.988) 3.022 4.412 ( -0.615 0.000 1.135) 1.291 4.427 ( 0.417 0.000 0.643) 0.766 4.445 ( -0.312 0.000 -0.359) 0.476 4.526 ( 0.119 0.000 -2.989) 2.991 4.649 ( -0.153 0.000 0.157) 0.219 4.665 ( 1.789 0.000 0.693) 1.919 4.710 ( 1.280 0.000 0.758) 1.487 4.725 ( -1.586 0.000 -0.193) 1.598 4.817 ( 0.706 0.000 -0.846) 1.102 4.830 ( 0.264 0.000 0.616) 0.670 4.916 ( 0.152 0.000 0.031) 0.155 4.958 ( 0.995 0.000 -0.458) 1.095 5.020 ( -0.926 0.000 -0.769) 1.204 5.089 ( 1.516 0.000 0.271) 1.540 5.113 ( 2.804 0.000 0.062) 2.805 5.180 ( 1.759 0.000 -0.505) 1.830 5.219 ( -1.395 0.000 0.893) 1.657 5.307 ( -1.278 0.000 -0.356) 1.327 5.338 ( -0.175 0.000 1.303) 1.314 5.392 ( -3.030 0.000 -0.306) 3.046 5.409 ( -0.657 0.000 -1.553) 1.686 5.489 ( -1.459 0.000 -0.214) 1.475 5.594 ( 0.037 0.000 1.453) 1.454 5.702 ( 1.820 0.000 -0.078) 1.822 5.717 ( 0.664 0.000 0.048) 0.666 5.893 ( 0.031 0.000 0.037) 0.048 6.096 ( 0.039 0.000 -0.536) 0.537 6.436 ( -0.164 0.000 0.042) 0.170 6.510 ( -0.169 0.000 -0.042) 0.174 6.661 ( 0.274 0.000 0.004) 0.274 6.706 ( 0.218 0.000 -0.521) 0.565 6.909 ( -0.082 0.000 -0.008) 0.082 6.924 ( -0.179 0.000 0.045) 0.184 7.791 ( 1.058 0.000 0.318) 1.104 7.820 ( 3.627 0.000 0.719) 3.698 7.891 ( -0.401 0.000 -0.037) 0.402 7.933 ( -2.560 0.000 -0.194) 2.568 8.003 ( -1.799 0.000 -4.634) 4.971 8.018 ( 4.322 0.000 -1.557) 4.594 8.107 ( -2.463 0.000 1.298) 2.784 8.147 ( 1.978 0.000 -3.445) 3.973 8.405 ( -4.162 0.000 -0.192) 4.166 8.568 ( -0.126 0.000 -0.075) 0.146 8.659 ( 0.747 0.000 -0.301) 0.805 8.724 ( -1.020 0.000 0.241) 1.048 8.788 ( -0.354 0.000 -0.715) 0.798 8.844 ( 0.880 0.000 -0.523) 1.023 8.912 ( 2.826 0.000 2.095) 3.518 9.059 ( -2.465 0.000 -1.427) 2.848 9.317 ( 0.109 0.000 9.965) 9.966 9.333 ( -0.684 0.000 -3.162) 3.235 9.339 ( -0.630 0.000 -3.845) 3.896 9.495 ( 1.161 0.000 -0.260) 1.190 9.569 ( 0.585 0.000 0.238) 0.632 9.694 ( 0.707 0.000 -0.017) 0.707 9.760 ( -0.384 0.000 0.278) 0.474 9.785 ( -0.662 0.000 -0.468) 0.810 9.841 ( 1.045 0.000 2.556) 2.762 9.859 ( -1.772 0.000 -0.842) 1.962 9.880 ( 0.301 0.000 -3.136) 3.150 9.946 ( 0.658 0.000 0.419) 0.780 9.966 ( -1.087 0.000 -0.387) 1.154 10.041 ( 1.221 0.000 0.717) 1.416 10.070 ( -1.001 0.000 -0.721) 1.233 10.170 ( 0.012 0.000 -2.079) 2.079 10.204 ( 0.251 0.000 -0.483) 0.544 10.304 ( 0.330 0.000 0.155) 0.365 10.321 ( 0.119 0.000 -0.009) 0.119 10.350 ( -0.534 0.000 0.011) 0.534 10.359 ( 3.546 0.000 0.556) 3.590 10.450 ( -3.094 0.000 -0.708) 3.173 10.512 ( -0.046 0.000 0.391) 0.393 10.552 ( 0.228 0.000 0.932) 0.960 10.569 ( -0.436 0.000 -0.907) 1.006 10.733 ( 0.649 0.000 1.378) 1.523 10.782 ( -0.344 0.000 0.313) 0.465 10.796 ( -0.622 0.000 -0.955) 1.139 10.997 ( 0.781 0.000 0.363) 0.861 11.036 ( -0.216 0.000 0.319) 0.385 11.038 ( -1.456 0.000 -0.766) 1.645 11.067 ( -0.026 0.000 -0.016) 0.030 11.114 ( 1.339 0.000 -0.335) 1.381 11.115 ( 1.322 0.000 0.489) 1.410 11.203 ( -1.176 0.000 1.238) 1.707 11.367 ( 0.273 0.000 -0.083) 0.285 11.372 ( 1.361 0.000 -0.156) 1.370 11.447 ( -0.114 0.000 -0.113) 0.160 11.545 ( -0.000 0.000 0.198) 0.198 11.558 ( -1.278 0.000 0.005) 1.278 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 0.000 12.090 0.000) 12.090 0.489 ( 0.000 20.355 0.000) 20.355 0.560 ( 0.000 22.428 0.000) 22.428 0.741 ( 0.000 5.670 0.000) 5.670 0.803 ( 0.000 -1.812 0.000) 1.812 0.879 ( 0.000 -0.757 0.000) 0.757 0.883 ( 0.000 -0.877 0.000) 0.877 0.951 ( 0.000 1.346 0.000) 1.346 1.020 ( 0.000 1.495 0.000) 1.495 1.053 ( 0.000 1.228 0.000) 1.228 1.057 ( 0.000 0.158 0.000) 0.158 1.110 ( 0.000 -2.008 0.000) 2.008 1.113 ( 0.000 1.835 0.000) 1.835 1.150 ( 0.000 0.429 0.000) 0.429 1.191 ( 0.000 1.839 0.000) 1.839 1.210 ( 0.000 4.255 0.000) 4.255 1.313 ( 0.000 3.352 0.000) 3.352 1.342 ( 0.000 -2.490 0.000) 2.490 1.368 ( 0.000 -2.338 0.000) 2.338 1.412 ( 0.000 -2.409 0.000) 2.409 1.474 ( 0.000 3.050 0.000) 3.050 1.500 ( 0.000 -1.914 0.000) 1.914 1.522 ( 0.000 1.460 0.000) 1.460 1.534 ( 0.000 -2.667 0.000) 2.667 1.604 ( 0.000 -3.027 0.000) 3.027 1.710 ( 0.000 -1.431 0.000) 1.431 1.716 ( 0.000 3.254 0.000) 3.254 1.747 ( 0.000 0.753 0.000) 0.753 1.787 ( 0.000 -2.715 0.000) 2.715 1.875 ( 0.000 -2.733 0.000) 2.733 1.940 ( 0.000 5.954 0.000) 5.954 2.022 ( 0.000 -2.939 0.000) 2.939 2.023 ( 0.000 -1.977 0.000) 1.977 2.073 ( 0.000 6.322 0.000) 6.322 2.120 ( 0.000 0.393 0.000) 0.393 2.205 ( 0.000 -5.735 0.000) 5.735 2.247 ( 0.000 -5.955 0.000) 5.955 2.361 ( 0.000 2.843 0.000) 2.843 2.377 ( 0.000 4.327 0.000) 4.327 2.431 ( 0.000 -2.736 0.000) 2.736 2.456 ( 0.000 -0.223 0.000) 0.223 2.549 ( 0.000 0.798 0.000) 0.798 2.555 ( 0.000 0.333 0.000) 0.333 2.573 ( 0.000 1.130 0.000) 1.130 2.622 ( 0.000 1.634 0.000) 1.634 2.628 ( 0.000 -0.740 0.000) 0.740 2.653 ( 0.000 1.684 0.000) 1.684 2.719 ( 0.000 0.405 0.000) 0.405 2.758 ( 0.000 -2.755 0.000) 2.755 2.778 ( 0.000 -0.323 0.000) 0.323 2.798 ( 0.000 5.327 0.000) 5.327 2.861 ( 0.000 6.034 0.000) 6.034 2.900 ( 0.000 0.671 0.000) 0.671 2.964 ( 0.000 0.118 0.000) 0.118 3.006 ( 0.000 1.672 0.000) 1.672 3.037 ( 0.000 2.131 0.000) 2.131 3.078 ( 0.000 4.123 0.000) 4.123 3.222 ( 0.000 -6.032 0.000) 6.032 3.224 ( 0.000 -1.354 0.000) 1.354 3.261 ( 0.000 0.231 0.000) 0.231 3.314 ( 0.000 -5.742 0.000) 5.742 3.368 ( 0.000 -3.306 0.000) 3.306 3.440 ( 0.000 -1.234 0.000) 1.234 3.515 ( 0.000 -0.094 0.000) 0.094 3.526 ( 0.000 1.164 0.000) 1.164 3.536 ( 0.000 0.388 0.000) 0.388 3.631 ( 0.000 1.220 0.000) 1.220 3.632 ( 0.000 -2.173 0.000) 2.173 3.713 ( 0.000 1.199 0.000) 1.199 3.769 ( 0.000 -6.029 0.000) 6.029 3.849 ( 0.000 -0.792 0.000) 0.792 3.861 ( 0.000 -0.604 0.000) 0.604 3.872 ( 0.000 -3.993 0.000) 3.993 3.971 ( 0.000 -1.187 0.000) 1.187 4.038 ( 0.000 -0.211 0.000) 0.211 4.083 ( 0.000 3.308 0.000) 3.308 4.190 ( 0.000 -4.207 0.000) 4.207 4.237 ( 0.000 -3.369 0.000) 3.369 4.265 ( 0.000 -0.959 0.000) 0.959 4.372 ( 0.000 -2.060 0.000) 2.060 4.405 ( 0.000 -1.899 0.000) 1.899 4.527 ( 0.000 4.413 0.000) 4.413 4.542 ( 0.000 -7.048 0.000) 7.048 4.623 ( 0.000 -4.199 0.000) 4.199 4.719 ( 0.000 2.401 0.000) 2.401 4.728 ( 0.000 3.371 0.000) 3.371 4.755 ( 0.000 0.725 0.000) 0.725 4.800 ( 0.000 -1.133 0.000) 1.133 4.885 ( 0.000 0.302 0.000) 0.302 4.902 ( 0.000 1.527 0.000) 1.527 5.005 ( 0.000 -2.226 0.000) 2.226 5.048 ( 0.000 6.740 0.000) 6.740 5.101 ( 0.000 4.454 0.000) 4.454 5.139 ( 0.000 2.699 0.000) 2.699 5.150 ( 0.000 0.392 0.000) 0.392 5.227 ( 0.000 -0.767 0.000) 0.767 5.287 ( 0.000 0.312 0.000) 0.312 5.316 ( 0.000 -1.002 0.000) 1.002 5.410 ( 0.000 -0.476 0.000) 0.476 5.481 ( 0.000 -2.444 0.000) 2.444 5.564 ( 0.000 3.368 0.000) 3.368 5.674 ( 0.000 2.404 0.000) 2.404 5.677 ( 0.000 -1.662 0.000) 1.662 5.710 ( 0.000 -2.034 0.000) 2.034 5.994 ( 0.000 -7.933 0.000) 7.933 6.055 ( 0.000 -4.234 0.000) 4.234 6.453 ( 0.000 0.145 0.000) 0.145 6.531 ( 0.000 0.786 0.000) 0.786 6.690 ( 0.000 0.282 0.000) 0.282 6.719 ( 0.000 -5.099 0.000) 5.099 6.967 ( 0.000 3.739 0.000) 3.739 6.997 ( 0.000 4.377 0.000) 4.377 7.647 ( 0.000 0.853 0.000) 0.853 7.759 ( 0.000 -0.998 0.000) 0.998 7.795 ( 0.000 0.303 0.000) 0.303 7.887 ( 0.000 -0.991 0.000) 0.991 7.964 ( 0.000 1.983 0.000) 1.983 7.985 ( 0.000 -0.097 0.000) 0.097 8.018 ( 0.000 -6.283 0.000) 6.283 8.369 ( 0.000 0.332 0.000) 0.332 8.399 ( 0.000 -3.953 0.000) 3.953 8.452 ( 0.000 -1.052 0.000) 1.052 8.568 ( 0.000 -1.122 0.000) 1.122 8.637 ( 0.000 0.268 0.000) 0.268 8.781 ( 0.000 2.890 0.000) 2.890 8.850 ( 0.000 -0.313 0.000) 0.313 9.041 ( 0.000 -4.421 0.000) 4.421 9.069 ( 0.000 -3.119 0.000) 3.119 9.125 ( 0.000 2.449 0.000) 2.449 9.332 ( 0.000 0.262 0.000) 0.262 9.353 ( 0.000 0.570 0.000) 0.570 9.494 ( 0.000 1.794 0.000) 1.794 9.548 ( 0.000 -1.963 0.000) 1.963 9.719 ( 0.000 0.277 0.000) 0.277 9.728 ( 0.000 -0.642 0.000) 0.642 9.784 ( 0.000 -1.379 0.000) 1.379 9.827 ( 0.000 1.009 0.000) 1.009 9.852 ( 0.000 -0.328 0.000) 0.328 9.896 ( 0.000 -1.323 0.000) 1.323 9.963 ( 0.000 -0.063 0.000) 0.063 9.993 ( 0.000 1.297 0.000) 1.297 10.068 ( 0.000 1.743 0.000) 1.743 10.072 ( 0.000 -1.070 0.000) 1.070 10.103 ( 0.000 -0.542 0.000) 0.542 10.203 ( 0.000 0.558 0.000) 0.558 10.304 ( 0.000 0.736 0.000) 0.736 10.328 ( 0.000 -2.598 0.000) 2.598 10.364 ( 0.000 1.614 0.000) 1.614 10.428 ( 0.000 -2.386 0.000) 2.386 10.462 ( 0.000 -1.177 0.000) 1.177 10.495 ( 0.000 -1.382 0.000) 1.382 10.533 ( 0.000 -0.840 0.000) 0.840 10.579 ( 0.000 -0.042 0.000) 0.042 10.695 ( 0.000 -1.158 0.000) 1.158 10.802 ( 0.000 1.026 0.000) 1.026 10.816 ( 0.000 0.595 0.000) 0.595 10.999 ( 0.000 1.111 0.000) 1.111 11.038 ( 0.000 -0.166 0.000) 0.166 11.054 ( 0.000 -0.664 0.000) 0.664 11.071 ( 0.000 0.135 0.000) 0.135 11.103 ( 0.000 1.701 0.000) 1.701 11.104 ( 0.000 1.068 0.000) 1.068 11.261 ( 0.000 3.238 0.000) 3.238 11.353 ( 0.000 -0.640 0.000) 0.640 11.408 ( 0.000 0.876 0.000) 0.876 11.437 ( 0.000 -1.095 0.000) 1.095 11.499 ( 0.000 0.099 0.000) 0.099 11.599 ( 0.000 -0.959 0.000) 0.959 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 9.337 8.183 3.716) 12.959 0.508 ( 9.414 7.054 3.241) 12.202 0.652 ( -5.040 5.848 -0.021) 7.720 0.733 ( -1.924 4.507 -0.612) 4.939 0.822 ( -0.615 4.090 -0.511) 4.168 0.863 ( 0.309 4.222 -2.932) 5.150 0.904 ( 0.749 -2.728 0.145) 2.832 0.927 ( 2.117 -2.474 0.237) 3.265 0.974 ( -3.526 -0.558 -2.866) 4.578 1.029 ( -0.689 3.237 1.288) 3.551 1.075 ( -1.162 1.794 -0.634) 2.229 1.097 ( 0.718 -2.294 1.023) 2.613 1.136 ( -0.167 -1.465 0.299) 1.504 1.161 ( 0.057 0.677 0.669) 0.954 1.220 ( 1.311 1.198 0.962) 2.020 1.233 ( 3.283 3.229 0.157) 4.607 1.286 ( -2.636 -2.939 0.523) 3.983 1.336 ( 1.776 3.164 0.410) 3.652 1.363 ( -2.591 -0.440 -1.285) 2.925 1.373 ( 1.464 2.086 0.655) 2.631 1.431 ( -2.440 2.128 -0.176) 3.242 1.459 ( -1.352 -1.988 -0.344) 2.429 1.519 ( -0.036 -0.574 0.153) 0.595 1.535 ( -2.664 0.229 -1.044) 2.871 1.604 ( 1.468 -0.009 -1.476) 2.082 1.676 ( 1.957 2.966 -0.591) 3.602 1.723 ( -0.555 -2.523 0.045) 2.584 1.839 ( 5.494 3.455 1.272) 6.613 1.849 ( -4.460 2.763 -0.227) 5.251 1.880 ( 0.901 -0.931 0.216) 1.313 1.900 ( 2.085 1.318 0.165) 2.472 1.994 ( -2.953 0.466 -2.149) 3.681 2.013 ( -1.362 0.622 1.457) 2.090 2.038 ( 0.337 -0.578 3.465) 3.529 2.126 ( -0.262 -0.456 -2.009) 2.077 2.177 ( -5.204 0.270 -0.206) 5.215 2.258 ( 2.172 -5.867 -0.543) 6.279 2.291 ( 0.563 1.752 -1.041) 2.114 2.418 ( 0.517 0.632 -0.987) 1.281 2.433 ( 0.309 1.122 -2.235) 2.520 2.488 ( -1.755 1.284 1.164) 2.466 2.504 ( -3.504 3.150 1.925) 5.090 2.528 ( 2.191 2.691 0.229) 3.477 2.622 ( 1.448 -1.978 -0.346) 2.476 2.633 ( 0.466 3.827 -0.540) 3.893 2.644 ( -1.350 2.016 0.699) 2.525 2.648 ( -1.101 4.256 0.834) 4.475 2.706 ( 3.790 1.027 2.987) 4.934 2.739 ( 0.279 0.201 -0.483) 0.592 2.787 ( -0.131 -2.385 0.767) 2.508 2.799 ( -1.278 1.134 -1.153) 2.061 2.823 ( 0.402 -1.141 -0.741) 1.419 2.917 ( -0.117 0.442 -0.479) 0.662 2.983 ( -2.460 -0.763 0.350) 2.599 3.000 ( 0.481 1.192 -0.480) 1.372 3.019 ( -0.148 2.689 1.735) 3.204 3.080 ( 0.139 0.049 -2.368) 2.372 3.192 ( 0.891 -2.090 -0.546) 2.337 3.246 ( -1.780 -4.541 0.943) 4.968 3.283 ( 2.408 -3.811 0.967) 4.610 3.330 ( 2.337 0.444 0.572) 2.447 3.345 ( -0.199 -0.303 -0.665) 0.757 3.392 ( -3.771 -1.244 0.296) 3.982 3.496 ( -1.255 -0.364 -1.464) 1.963 3.533 ( -0.446 1.404 -1.126) 1.854 3.550 ( 0.014 0.781 -0.229) 0.814 3.614 ( 1.416 -3.650 0.385) 3.934 3.683 ( -3.735 -5.300 0.753) 6.528 3.698 ( 3.439 0.816 2.020) 4.071 3.764 ( 1.395 0.307 0.903) 1.690 3.796 ( -1.969 -1.437 0.280) 2.454 3.874 ( -0.050 -2.165 0.010) 2.166 3.945 ( 3.217 0.314 -2.870) 4.322 3.966 ( 1.069 1.749 0.824) 2.209 4.054 ( 0.683 -1.896 -0.705) 2.135 4.085 ( -1.233 -3.072 -0.431) 3.338 4.194 ( -1.603 0.926 0.593) 1.944 4.213 ( -1.843 1.566 -0.049) 2.419 4.252 ( 2.018 -3.191 0.184) 3.780 4.357 ( -0.727 -4.774 0.683) 4.877 4.442 ( 1.130 -1.579 0.596) 2.031 4.493 ( -4.220 -4.681 -1.748) 6.540 4.529 ( 0.203 4.285 0.561) 4.327 4.580 ( -0.795 -4.072 0.409) 4.169 4.702 ( -0.684 0.870 -0.457) 1.197 4.720 ( -0.362 4.194 0.255) 4.218 4.761 ( 0.143 1.776 0.836) 1.968 4.819 ( 1.116 -0.482 -0.589) 1.351 4.882 ( 0.869 0.444 0.630) 1.162 4.926 ( 1.048 0.025 0.033) 1.049 4.980 ( -4.462 9.774 -0.670) 10.765 5.038 ( 2.469 -0.987 0.787) 2.773 5.083 ( -1.048 3.573 -1.616) 4.058 5.126 ( 0.175 -0.353 0.566) 0.690 5.178 ( 1.439 1.919 -0.073) 2.400 5.204 ( -1.702 -0.517 0.004) 1.779 5.248 ( 0.188 -1.064 0.881) 1.394 5.377 ( 1.191 -0.905 -1.370) 2.028 5.394 ( -0.248 -0.545 0.414) 0.728 5.445 ( -2.246 2.171 0.282) 3.137 5.580 ( 1.366 6.264 -0.421) 6.426 5.640 ( -2.574 1.332 0.446) 2.933 5.699 ( 0.233 -1.861 -0.157) 1.882 5.711 ( 0.746 1.149 0.494) 1.456 5.887 ( -5.081 0.438 0.286) 5.108 5.996 ( 0.026 -7.999 -0.315) 8.005 6.456 ( 0.115 0.411 -0.161) 0.456 6.531 ( 0.007 0.972 -0.043) 0.973 6.663 ( -1.164 -0.569 0.246) 1.319 6.691 ( -0.287 -0.563 -0.104) 0.641 6.940 ( -0.474 3.639 -0.100) 3.671 7.008 ( 0.364 5.249 0.212) 5.266 7.790 ( 1.681 -0.168 0.058) 1.691 7.796 ( 3.596 -2.116 0.051) 4.172 7.875 ( -0.804 -2.545 0.218) 2.677 7.881 ( 5.030 -4.970 -3.988) 8.118 7.950 ( -0.801 -0.612 0.511) 1.130 7.994 ( -0.805 -2.809 0.019) 2.922 8.033 ( 2.871 -0.501 0.851) 3.036 8.254 ( -5.345 2.567 -0.904) 5.998 8.425 ( -0.916 1.550 -0.062) 1.802 8.455 ( 1.335 -10.412 0.518) 10.510 8.552 ( -0.404 -1.536 -0.166) 1.597 8.681 ( 1.018 -1.203 -0.199) 1.589 8.761 ( -1.091 2.481 -0.354) 2.733 8.889 ( 3.122 -0.544 0.846) 3.280 8.976 ( -2.460 0.559 -0.678) 2.612 9.098 ( -0.761 2.502 -0.005) 2.615 9.149 ( 1.642 -9.169 0.448) 9.326 9.336 ( 0.313 0.673 2.683) 2.783 9.348 ( -0.339 0.886 -2.553) 2.724 9.505 ( 1.091 1.003 0.126) 1.488 9.577 ( 0.963 -3.359 -0.483) 3.528 9.664 ( -2.652 -0.358 -0.467) 2.717 9.735 ( 0.557 -1.220 0.513) 1.436 9.771 ( -1.305 0.214 -0.583) 1.445 9.840 ( 1.578 0.650 1.242) 2.111 9.867 ( 0.521 -0.375 -1.401) 1.541 9.917 ( 0.678 -0.298 2.153) 2.276 9.951 ( -0.734 -0.570 -0.273) 0.968 9.977 ( -0.849 1.947 -0.780) 2.263 10.052 ( 0.146 0.304 -0.364) 0.496 10.085 ( -0.463 2.404 0.541) 2.507 10.121 ( 0.914 -1.917 -0.229) 2.136 10.205 ( 0.047 0.231 0.154) 0.282 10.305 ( 0.247 -0.123 -0.064) 0.283 10.319 ( -0.517 -0.786 -0.293) 0.985 10.381 ( 1.327 2.156 0.340) 2.554 10.416 ( -0.501 -0.565 0.411) 0.860 10.456 ( -0.580 1.030 -0.986) 1.539 10.485 ( -0.457 -2.084 0.609) 2.219 10.523 ( 0.387 -1.720 0.842) 1.954 10.553 ( -1.854 -0.596 -1.528) 2.475 10.706 ( 0.523 -1.611 0.322) 1.724 10.793 ( -0.503 0.704 -0.175) 0.883 10.806 ( -0.443 0.894 -0.220) 1.022 11.003 ( 0.251 0.651 0.252) 0.742 11.017 ( -0.644 0.059 -0.564) 0.858 11.070 ( 0.114 0.058 -0.508) 0.524 11.076 ( -0.279 -0.219 0.840) 0.912 11.105 ( 1.061 1.424 0.490) 1.842 11.122 ( 0.538 0.400 -0.145) 0.686 11.250 ( -0.590 3.516 0.173) 3.569 11.356 ( 0.228 -0.393 -0.277) 0.532 11.417 ( 1.092 2.294 -0.273) 2.555 11.439 ( 0.052 -0.845 0.015) 0.846 11.502 ( -0.399 -1.596 0.066) 1.646 11.583 ( -0.786 0.051 0.191) 0.811 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 14.028 0.000) 14.028 0.715 ( 0.000 -3.086 0.000) 3.086 0.794 ( 0.000 4.976 0.000) 4.976 0.840 ( 0.000 2.602 0.000) 2.602 0.856 ( 0.000 3.731 0.000) 3.731 0.870 ( 0.000 1.666 0.000) 1.666 0.890 ( 0.000 2.957 0.000) 2.957 1.038 ( 0.000 -0.587 0.000) 0.587 1.053 ( 0.000 5.582 0.000) 5.582 1.067 ( 0.000 -2.394 0.000) 2.394 1.093 ( 0.000 4.064 0.000) 4.064 1.138 ( 0.000 3.004 0.000) 3.004 1.153 ( 0.000 0.929 0.000) 0.929 1.174 ( 0.000 3.876 0.000) 3.876 1.227 ( 0.000 -4.124 0.000) 4.124 1.256 ( 0.000 -1.984 0.000) 1.984 1.267 ( 0.000 2.544 0.000) 2.544 1.303 ( 0.000 -2.884 0.000) 2.884 1.348 ( 0.000 1.125 0.000) 1.125 1.428 ( 0.000 -4.739 0.000) 4.739 1.430 ( 0.000 -4.445 0.000) 4.445 1.495 ( 0.000 6.230 0.000) 6.230 1.523 ( 0.000 1.838 0.000) 1.838 1.537 ( 0.000 2.428 0.000) 2.428 1.574 ( 0.000 -0.623 0.000) 0.623 1.698 ( 0.000 -4.949 0.000) 4.949 1.711 ( 0.000 1.164 0.000) 1.164 1.780 ( 0.000 -1.953 0.000) 1.953 1.783 ( 0.000 0.840 0.000) 0.840 1.883 ( 0.000 5.302 0.000) 5.302 1.950 ( 0.000 -6.853 0.000) 6.853 2.000 ( 0.000 2.316 0.000) 2.316 2.004 ( 0.000 0.411 0.000) 0.411 2.028 ( 0.000 -5.208 0.000) 5.208 2.093 ( 0.000 -0.997 0.000) 0.997 2.162 ( 0.000 2.154 0.000) 2.154 2.220 ( 0.000 2.682 0.000) 2.682 2.365 ( 0.000 -0.936 0.000) 0.936 2.468 ( 0.000 -0.105 0.000) 0.105 2.476 ( 0.000 5.300 0.000) 5.300 2.498 ( 0.000 6.387 0.000) 6.387 2.546 ( 0.000 0.775 0.000) 0.775 2.572 ( 0.000 -0.880 0.000) 0.880 2.572 ( 0.000 -5.661 0.000) 5.661 2.576 ( 0.000 -1.564 0.000) 1.564 2.659 ( 0.000 2.918 0.000) 2.918 2.696 ( 0.000 1.296 0.000) 1.296 2.710 ( 0.000 2.416 0.000) 2.416 2.728 ( 0.000 -2.243 0.000) 2.243 2.781 ( 0.000 -0.626 0.000) 0.626 2.837 ( 0.000 -1.362 0.000) 1.362 2.844 ( 0.000 -4.385 0.000) 4.385 2.931 ( 0.000 -1.146 0.000) 1.146 2.991 ( 0.000 1.755 0.000) 1.755 3.048 ( 0.000 -2.614 0.000) 2.614 3.061 ( 0.000 4.186 0.000) 4.186 3.075 ( 0.000 -3.778 0.000) 3.778 3.165 ( 0.000 1.552 0.000) 1.552 3.228 ( 0.000 2.903 0.000) 2.903 3.276 ( 0.000 2.475 0.000) 2.475 3.302 ( 0.000 -1.639 0.000) 1.639 3.346 ( 0.000 4.124 0.000) 4.124 3.403 ( 0.000 -1.825 0.000) 1.825 3.496 ( 0.000 -3.476 0.000) 3.476 3.509 ( 0.000 -0.278 0.000) 0.278 3.556 ( 0.000 -5.374 0.000) 5.374 3.561 ( 0.000 -1.766 0.000) 1.766 3.593 ( 0.000 -3.078 0.000) 3.078 3.671 ( 0.000 0.365 0.000) 0.365 3.738 ( 0.000 -0.091 0.000) 0.091 3.798 ( 0.000 0.472 0.000) 0.472 3.845 ( 0.000 -0.302 0.000) 0.302 3.846 ( 0.000 -0.812 0.000) 0.812 3.943 ( 0.000 -1.960 0.000) 1.960 4.024 ( 0.000 -0.294 0.000) 0.294 4.083 ( 0.000 -1.377 0.000) 1.377 4.174 ( 0.000 -1.857 0.000) 1.857 4.188 ( 0.000 3.907 0.000) 3.907 4.225 ( 0.000 -2.950 0.000) 2.950 4.279 ( 0.000 -4.685 0.000) 4.685 4.355 ( 0.000 -2.998 0.000) 2.998 4.410 ( 0.000 -5.728 0.000) 5.728 4.501 ( 0.000 -5.205 0.000) 5.205 4.542 ( 0.000 -3.065 0.000) 3.065 4.761 ( 0.000 0.578 0.000) 0.578 4.773 ( 0.000 0.817 0.000) 0.817 4.819 ( 0.000 6.400 0.000) 6.400 4.871 ( 0.000 8.623 0.000) 8.623 4.950 ( 0.000 2.987 0.000) 2.987 4.998 ( 0.000 8.252 0.000) 8.252 5.033 ( 0.000 0.794 0.000) 0.794 5.074 ( 0.000 -1.145 0.000) 1.145 5.199 ( 0.000 -1.735 0.000) 1.735 5.205 ( 0.000 3.311 0.000) 3.311 5.213 ( 0.000 3.771 0.000) 3.771 5.228 ( 0.000 1.333 0.000) 1.333 5.285 ( 0.000 0.145 0.000) 0.145 5.287 ( 0.000 0.824 0.000) 0.824 5.407 ( 0.000 0.800 0.000) 0.800 5.456 ( 0.000 0.016 0.000) 0.016 5.566 ( 0.000 -2.851 0.000) 2.851 5.585 ( 0.000 -7.916 0.000) 7.916 5.669 ( 0.000 0.604 0.000) 0.604 5.736 ( 0.000 0.696 0.000) 0.696 5.829 ( 0.000 -4.574 0.000) 4.574 5.949 ( 0.000 -5.551 0.000) 5.551 6.430 ( 0.000 -1.606 0.000) 1.606 6.498 ( 0.000 -3.812 0.000) 3.812 6.671 ( 0.000 0.644 0.000) 0.644 6.697 ( 0.000 0.341 0.000) 0.341 7.056 ( 0.000 3.395 0.000) 3.395 7.064 ( 0.000 1.936 0.000) 1.936 7.676 ( 0.000 2.033 0.000) 2.033 7.738 ( 0.000 -0.670 0.000) 0.670 7.809 ( 0.000 0.605 0.000) 0.605 7.828 ( 0.000 -4.174 0.000) 4.174 7.877 ( 0.000 -5.478 0.000) 5.478 7.941 ( 0.000 -1.898 0.000) 1.898 8.080 ( 0.000 5.948 0.000) 5.948 8.311 ( 0.000 -4.366 0.000) 4.366 8.334 ( 0.000 -0.778 0.000) 0.778 8.460 ( 0.000 -1.427 0.000) 1.427 8.542 ( 0.000 0.470 0.000) 0.470 8.629 ( 0.000 -1.258 0.000) 1.258 8.836 ( 0.000 1.737 0.000) 1.737 8.846 ( 0.000 0.044 0.000) 0.044 8.965 ( 0.000 -2.023 0.000) 2.023 9.000 ( 0.000 -2.862 0.000) 2.862 9.196 ( 0.000 3.954 0.000) 3.954 9.330 ( 0.000 -0.883 0.000) 0.883 9.372 ( 0.000 1.277 0.000) 1.277 9.472 ( 0.000 -4.097 0.000) 4.097 9.542 ( 0.000 2.710 0.000) 2.710 9.702 ( 0.000 -3.531 0.000) 3.531 9.709 ( 0.000 0.052 0.000) 0.052 9.750 ( 0.000 -1.640 0.000) 1.640 9.847 ( 0.000 0.701 0.000) 0.701 9.862 ( 0.000 0.126 0.000) 0.126 9.879 ( 0.000 1.363 0.000) 1.363 9.949 ( 0.000 -0.933 0.000) 0.933 10.027 ( 0.000 1.551 0.000) 1.551 10.055 ( 0.000 -0.389 0.000) 0.389 10.099 ( 0.000 -0.108 0.000) 0.108 10.101 ( 0.000 0.809 0.000) 0.809 10.226 ( 0.000 1.594 0.000) 1.594 10.268 ( 0.000 -2.144 0.000) 2.144 10.325 ( 0.000 -0.468 0.000) 0.468 10.344 ( 0.000 -0.593 0.000) 0.593 10.359 ( 0.000 -3.529 0.000) 3.529 10.448 ( 0.000 -2.783 0.000) 2.783 10.480 ( 0.000 2.127 0.000) 2.127 10.537 ( 0.000 0.464 0.000) 0.464 10.577 ( 0.000 0.290 0.000) 0.290 10.658 ( 0.000 -2.216 0.000) 2.216 10.826 ( 0.000 1.123 0.000) 1.123 10.835 ( 0.000 0.899 0.000) 0.899 11.028 ( 0.000 1.363 0.000) 1.363 11.044 ( 0.000 0.587 0.000) 0.587 11.050 ( 0.000 0.166 0.000) 0.166 11.069 ( 0.000 -0.429 0.000) 0.429 11.128 ( 0.000 1.111 0.000) 1.111 11.136 ( 0.000 1.161 0.000) 1.161 11.335 ( 0.000 3.528 0.000) 3.528 11.344 ( 0.000 0.071 0.000) 0.071 11.404 ( 0.000 -1.924 0.000) 1.924 11.424 ( 0.000 0.324 0.000) 0.324 11.502 ( 0.000 0.159 0.000) 0.159 11.560 ( 0.000 -2.589 0.000) 2.589 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 4.202 11.234 2.751) 12.306 0.689 ( -1.135 4.361 -0.103) 4.507 0.772 ( -1.181 10.854 0.693) 10.940 0.817 ( -0.647 -3.573 -0.168) 3.635 0.864 ( 0.730 3.581 -0.683) 3.718 0.882 ( 0.596 -0.831 -0.265) 1.056 0.895 ( -0.840 0.977 0.077) 1.291 0.965 ( -3.942 0.909 0.084) 4.046 1.019 ( -3.471 3.827 -1.791) 5.469 1.057 ( -0.284 3.798 -0.289) 3.819 1.094 ( 1.278 0.185 0.825) 1.532 1.107 ( -0.858 2.871 1.700) 3.445 1.124 ( -1.662 0.852 -2.135) 2.837 1.199 ( -0.891 0.411 0.993) 1.397 1.215 ( -0.715 -2.308 0.197) 2.424 1.229 ( -1.887 -1.406 0.299) 2.372 1.274 ( 3.264 -0.518 0.820) 3.405 1.310 ( 0.729 3.322 -2.027) 3.959 1.344 ( -1.258 -3.907 0.275) 4.114 1.376 ( -2.161 -2.596 1.717) 3.789 1.455 ( -1.025 0.807 -0.203) 1.320 1.467 ( -1.246 -0.213 -2.032) 2.393 1.528 ( -0.066 -0.530 -0.723) 0.899 1.571 ( 3.085 -2.242 -0.694) 3.876 1.594 ( 0.892 1.379 0.212) 1.656 1.675 ( -0.091 -1.954 0.411) 1.999 1.725 ( -0.444 1.219 0.925) 1.593 1.774 ( 1.307 -2.846 -1.384) 3.424 1.855 ( 5.155 0.702 1.784) 5.500 1.968 ( 0.250 1.783 1.647) 2.441 1.974 ( 0.958 0.910 -0.059) 1.322 1.998 ( -0.964 1.392 0.426) 1.746 2.014 ( 1.125 1.486 0.302) 1.888 2.083 ( 4.075 2.440 -0.873) 4.829 2.096 ( 0.210 2.212 -1.788) 2.852 2.159 ( 1.631 1.144 0.019) 1.993 2.220 ( 0.681 -0.390 0.537) 0.951 2.351 ( -2.759 2.769 -0.733) 3.977 2.388 ( -2.713 -1.113 -0.703) 3.015 2.457 ( -0.649 -0.308 -0.271) 0.768 2.490 ( 0.898 1.811 -1.141) 2.322 2.544 ( -1.425 -0.185 2.683) 3.044 2.578 ( 1.853 0.909 0.140) 2.069 2.588 ( 1.346 -7.026 -0.295) 7.160 2.608 ( -0.370 0.705 -1.405) 1.615 2.653 ( -1.872 -2.913 0.784) 3.550 2.707 ( -1.496 -2.539 -0.537) 2.995 2.713 ( -1.346 -1.920 0.036) 2.346 2.722 ( 0.455 0.913 -1.947) 2.198 2.767 ( 1.612 5.052 0.960) 5.389 2.825 ( 0.153 2.205 1.549) 2.699 2.854 ( 2.001 -0.272 0.550) 2.092 2.905 ( -2.297 -0.023 -0.099) 2.299 2.977 ( -1.404 0.373 2.074) 2.533 3.022 ( 1.444 -0.190 -1.627) 2.183 3.065 ( -1.356 -1.083 -0.439) 1.790 3.110 ( -0.638 5.473 -0.685) 5.552 3.162 ( 0.186 -1.865 -1.054) 2.150 3.208 ( -0.358 -0.849 1.317) 1.607 3.212 ( -0.792 1.206 1.453) 2.047 3.269 ( -2.651 -2.579 -0.218) 3.705 3.333 ( -3.187 -3.795 0.127) 4.957 3.425 ( 1.320 0.497 0.010) 1.411 3.464 ( -2.226 -1.827 -1.173) 3.109 3.504 ( 0.174 -3.796 -0.038) 3.800 3.544 ( 1.320 -1.040 0.981) 1.946 3.562 ( 1.507 0.397 -1.892) 2.451 3.631 ( -1.097 0.799 -0.525) 1.455 3.707 ( 2.623 0.328 2.399) 3.570 3.753 ( -0.763 -1.081 0.115) 1.328 3.788 ( 1.147 0.790 0.888) 1.652 3.840 ( 0.016 -0.784 -0.012) 0.784 3.900 ( 3.029 -3.001 -2.273) 4.832 3.929 ( -1.086 -4.738 -0.477) 4.884 4.038 ( 0.530 -0.247 1.056) 1.207 4.079 ( -0.674 -0.301 -0.286) 0.791 4.119 ( -0.873 -0.714 -0.389) 1.193 4.200 ( -1.835 -1.726 0.715) 2.619 4.240 ( 1.009 -0.277 -0.319) 1.093 4.261 ( -0.480 -2.013 0.525) 2.135 4.371 ( 0.875 -4.116 0.148) 4.211 4.414 ( -0.229 -3.055 -0.317) 3.080 4.480 ( -0.949 -3.639 0.487) 3.793 4.535 ( -0.426 -3.226 -0.214) 3.261 4.756 ( 0.629 1.917 -0.335) 2.045 4.802 ( 1.237 0.850 1.148) 1.889 4.815 ( -0.210 5.039 -0.934) 5.129 4.859 ( -0.755 7.525 0.147) 7.564 4.946 ( 0.102 2.125 -0.331) 2.153 5.007 ( 0.627 8.486 -0.473) 8.522 5.051 ( 0.421 -1.359 0.010) 1.423 5.119 ( 2.224 -0.728 1.012) 2.550 5.162 ( -1.083 -1.448 0.228) 1.822 5.167 ( -1.820 6.611 -1.233) 6.967 5.188 ( -1.836 5.163 -0.633) 5.516 5.201 ( -2.018 1.890 0.229) 2.774 5.254 ( 0.219 -0.089 0.832) 0.865 5.341 ( 0.524 -1.932 0.121) 2.006 5.401 ( 1.389 0.266 -0.289) 1.443 5.479 ( 0.424 0.617 0.230) 0.783 5.590 ( 0.897 -5.992 0.053) 6.059 5.603 ( 1.192 -3.214 -0.125) 3.430 5.662 ( -0.237 1.124 0.000) 1.149 5.736 ( 0.061 -0.098 0.062) 0.131 5.829 ( -0.007 -4.856 -0.060) 4.856 5.893 ( -3.186 -1.853 0.141) 3.688 6.433 ( 0.152 -1.799 -0.051) 1.807 6.500 ( 0.097 -3.831 -0.079) 3.833 6.661 ( -0.460 1.308 0.097) 1.390 6.695 ( -0.151 0.439 0.022) 0.465 7.038 ( -0.428 4.142 -0.121) 4.166 7.092 ( 0.980 2.163 0.153) 2.379 7.739 ( 3.408 -1.715 -0.622) 3.866 7.784 ( 3.364 -1.444 -1.026) 3.802 7.810 ( -1.060 -3.310 -0.012) 3.476 7.823 ( 0.575 -0.957 0.881) 1.422 7.871 ( -0.978 -3.293 0.295) 3.447 7.958 ( 0.827 -2.192 0.197) 2.351 8.091 ( 1.192 4.992 0.114) 5.134 8.254 ( -3.611 -1.719 0.067) 4.000 8.309 ( -1.257 -2.192 0.062) 2.528 8.445 ( -0.936 -3.103 0.026) 3.242 8.546 ( 0.705 2.644 -0.205) 2.744 8.660 ( 1.062 -1.291 -0.127) 1.677 8.814 ( -0.579 2.269 -0.614) 2.421 8.870 ( 1.194 -1.061 0.352) 1.636 8.944 ( -2.028 -2.034 0.177) 2.877 8.990 ( -0.090 -4.795 -0.108) 4.798 9.190 ( -0.341 4.667 -0.190) 4.683 9.338 ( 0.491 -0.963 0.169) 1.094 9.374 ( 0.092 1.549 -0.128) 1.557 9.477 ( 0.264 -4.337 0.593) 4.385 9.534 ( -0.071 1.482 -0.766) 1.670 9.634 ( -2.894 -2.673 -0.603) 3.985 9.725 ( 0.808 0.359 0.639) 1.091 9.794 ( -0.047 0.527 -0.149) 0.550 9.837 ( 1.266 -0.566 -0.548) 1.490 9.869 ( 0.404 0.236 -0.257) 0.533 9.899 ( 0.953 0.249 1.728) 1.988 9.935 ( -1.191 -0.735 -0.188) 1.412 10.028 ( -0.166 2.515 0.096) 2.523 10.052 ( -0.094 0.002 -0.410) 0.421 10.086 ( 0.094 -1.315 -0.412) 1.381 10.124 ( 0.427 -0.404 0.335) 0.677 10.217 ( -0.267 0.948 0.426) 1.074 10.291 ( 1.526 -0.701 -0.300) 1.706 10.325 ( -1.258 -0.321 0.547) 1.408 10.356 ( 1.428 -0.970 0.552) 1.813 10.383 ( 2.028 -1.985 -0.220) 2.846 10.438 ( -1.592 -1.926 -0.608) 2.572 10.479 ( 0.632 0.910 0.838) 1.389 10.520 ( -0.814 0.289 -0.355) 0.934 10.557 ( -1.494 1.379 -0.760) 2.171 10.665 ( 0.400 -2.356 -0.022) 2.390 10.813 ( -0.693 1.090 -0.128) 1.298 10.826 ( -0.528 0.754 0.195) 0.940 11.024 ( -0.304 1.180 0.015) 1.219 11.033 ( -0.241 1.060 -0.583) 1.233 11.058 ( 0.109 -0.527 0.312) 0.623 11.069 ( 0.007 -0.462 0.248) 0.525 11.134 ( 0.309 0.844 0.188) 0.918 11.141 ( 0.297 1.161 -0.062) 1.200 11.321 ( -0.511 2.610 0.158) 2.665 11.358 ( 0.510 1.146 -0.205) 1.271 11.407 ( 0.220 -1.972 -0.192) 1.994 11.445 ( 1.667 -0.287 -0.116) 1.695 11.486 ( -1.403 0.405 -0.010) 1.460 11.558 ( -0.036 -2.056 0.215) 2.067 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 -4.337 0.000) 4.337 0.736 ( 0.000 4.337 0.000) 4.337 0.809 ( 0.000 -9.416 0.000) 9.416 0.809 ( 0.000 9.416 0.000) 9.416 0.872 ( 0.000 -2.239 0.000) 2.239 0.872 ( 0.000 2.239 0.000) 2.239 0.998 ( 0.000 -4.210 0.000) 4.210 0.998 ( 0.000 4.210 0.000) 4.210 1.048 ( 0.000 -4.303 0.000) 4.303 1.048 ( 0.000 4.303 0.000) 4.303 1.149 ( 0.000 -1.047 0.000) 1.047 1.149 ( 0.000 1.047 0.000) 1.047 1.165 ( 0.000 -1.128 0.000) 1.128 1.165 ( 0.000 1.128 0.000) 1.128 1.245 ( 0.000 -0.559 0.000) 0.559 1.245 ( 0.000 0.559 0.000) 0.559 1.318 ( 0.000 -1.093 0.000) 1.093 1.318 ( 0.000 1.093 0.000) 1.093 1.329 ( 0.000 -3.409 0.000) 3.409 1.329 ( 0.000 3.409 0.000) 3.409 1.446 ( 0.000 -4.347 0.000) 4.347 1.446 ( 0.000 4.347 0.000) 4.347 1.575 ( 0.000 -1.604 0.000) 1.604 1.575 ( 0.000 1.604 0.000) 1.604 1.619 ( 0.000 -2.178 0.000) 2.178 1.619 ( 0.000 2.178 0.000) 2.178 1.757 ( 0.000 -2.903 0.000) 2.903 1.757 ( 0.000 2.903 0.000) 2.903 1.797 ( 0.000 -1.969 0.000) 1.969 1.797 ( 0.000 1.969 0.000) 1.969 1.933 ( 0.000 -2.852 0.000) 2.852 1.933 ( 0.000 2.852 0.000) 2.852 2.061 ( 0.000 -0.903 0.000) 0.903 2.061 ( 0.000 0.903 0.000) 0.903 2.161 ( 0.000 -5.703 0.000) 5.703 2.161 ( 0.000 5.703 0.000) 5.703 2.321 ( 0.000 -10.269 0.000) 10.269 2.321 ( 0.000 10.269 0.000) 10.269 2.429 ( 0.000 -1.546 0.000) 1.546 2.429 ( 0.000 1.546 0.000) 1.546 2.562 ( 0.000 -1.164 0.000) 1.164 2.562 ( 0.000 1.164 0.000) 1.164 2.569 ( 0.000 -1.883 0.000) 1.883 2.569 ( 0.000 1.883 0.000) 1.883 2.637 ( 0.000 -5.790 0.000) 5.790 2.637 ( 0.000 5.790 0.000) 5.790 2.718 ( 0.000 -2.829 0.000) 2.829 2.718 ( 0.000 2.829 0.000) 2.829 2.757 ( 0.000 -1.685 0.000) 1.685 2.757 ( 0.000 1.685 0.000) 1.685 2.768 ( 0.000 -2.279 0.000) 2.279 2.768 ( 0.000 2.279 0.000) 2.279 2.972 ( 0.000 -3.400 0.000) 3.400 2.972 ( 0.000 3.400 0.000) 3.400 3.012 ( 0.000 -0.306 0.000) 0.306 3.012 ( 0.000 0.306 0.000) 0.306 3.154 ( 0.000 -3.019 0.000) 3.019 3.154 ( 0.000 3.019 0.000) 3.019 3.295 ( 0.000 -4.410 0.000) 4.410 3.295 ( 0.000 4.410 0.000) 4.410 3.310 ( 0.000 -0.627 0.000) 0.627 3.310 ( 0.000 0.627 0.000) 0.627 3.438 ( 0.000 -0.427 0.000) 0.427 3.438 ( 0.000 0.427 0.000) 0.427 3.483 ( 0.000 -2.720 0.000) 2.720 3.483 ( 0.000 2.720 0.000) 2.720 3.553 ( 0.000 -0.423 0.000) 0.423 3.553 ( 0.000 0.423 0.000) 0.423 3.713 ( 0.000 -1.980 0.000) 1.980 3.713 ( 0.000 1.980 0.000) 1.980 3.825 ( 0.000 -1.038 0.000) 1.038 3.825 ( 0.000 1.038 0.000) 1.038 3.884 ( 0.000 -3.343 0.000) 3.343 3.884 ( 0.000 3.343 0.000) 3.343 4.052 ( 0.000 -2.541 0.000) 2.541 4.052 ( 0.000 2.541 0.000) 2.541 4.169 ( 0.000 -1.500 0.000) 1.500 4.169 ( 0.000 1.500 0.000) 1.500 4.272 ( 0.000 -5.130 0.000) 5.130 4.272 ( 0.000 5.130 0.000) 5.130 4.285 ( 0.000 -4.050 0.000) 4.050 4.285 ( 0.000 4.050 0.000) 4.050 4.474 ( 0.000 -2.085 0.000) 2.085 4.474 ( 0.000 2.085 0.000) 2.085 4.771 ( 0.000 -0.402 0.000) 0.402 4.771 ( 0.000 0.402 0.000) 0.402 4.990 ( 0.000 -4.554 0.000) 4.554 4.990 ( 0.000 4.554 0.000) 4.554 5.001 ( 0.000 -0.102 0.000) 0.102 5.001 ( 0.000 0.102 0.000) 0.102 5.082 ( 0.000 -6.770 0.000) 6.770 5.082 ( 0.000 6.770 0.000) 6.770 5.146 ( 0.000 -2.368 0.000) 2.368 5.146 ( 0.000 2.368 0.000) 2.368 5.274 ( 0.000 -1.160 0.000) 1.160 5.274 ( 0.000 1.160 0.000) 1.160 5.338 ( 0.000 -3.746 0.000) 3.746 5.338 ( 0.000 3.746 0.000) 3.746 5.390 ( 0.000 -0.777 0.000) 0.777 5.390 ( 0.000 0.777 0.000) 0.777 5.510 ( 0.000 -1.055 0.000) 1.055 5.510 ( 0.000 1.055 0.000) 1.055 5.704 ( 0.000 -1.646 0.000) 1.646 5.704 ( 0.000 1.646 0.000) 1.646 5.840 ( 0.000 -3.595 0.000) 3.595 5.840 ( 0.000 3.595 0.000) 3.595 6.426 ( 0.000 -1.868 0.000) 1.868 6.426 ( 0.000 1.868 0.000) 1.868 6.695 ( 0.000 -0.800 0.000) 0.800 6.695 ( 0.000 0.800 0.000) 0.800 7.087 ( 0.000 -0.228 0.000) 0.228 7.087 ( 0.000 0.228 0.000) 0.228 7.740 ( 0.000 -3.651 0.000) 3.651 7.740 ( 0.000 3.651 0.000) 3.651 7.753 ( 0.000 -1.782 0.000) 1.782 7.753 ( 0.000 1.782 0.000) 1.782 7.883 ( 0.000 -3.036 0.000) 3.036 7.883 ( 0.000 3.036 0.000) 3.036 8.206 ( 0.000 -5.501 0.000) 5.501 8.206 ( 0.000 5.501 0.000) 5.501 8.381 ( 0.000 -4.285 0.000) 4.285 8.381 ( 0.000 4.285 0.000) 4.285 8.586 ( 0.000 -2.505 0.000) 2.505 8.586 ( 0.000 2.505 0.000) 2.505 8.851 ( 0.000 -0.122 0.000) 0.122 8.851 ( 0.000 0.122 0.000) 0.122 8.957 ( 0.000 -1.000 0.000) 1.000 8.957 ( 0.000 1.000 0.000) 1.000 9.280 ( 0.000 -3.582 0.000) 3.582 9.280 ( 0.000 3.582 0.000) 3.582 9.407 ( 0.000 -2.044 0.000) 2.044 9.407 ( 0.000 2.044 0.000) 2.044 9.613 ( 0.000 -4.035 0.000) 4.035 9.613 ( 0.000 4.035 0.000) 4.035 9.720 ( 0.000 -1.016 0.000) 1.016 9.720 ( 0.000 1.016 0.000) 1.016 9.856 ( 0.000 -0.250 0.000) 0.250 9.856 ( 0.000 0.250 0.000) 0.250 9.923 ( 0.000 -1.702 0.000) 1.702 9.923 ( 0.000 1.702 0.000) 1.702 10.051 ( 0.000 -0.454 0.000) 0.454 10.051 ( 0.000 0.454 0.000) 0.454 10.099 ( 0.000 -0.327 0.000) 0.327 10.099 ( 0.000 0.327 0.000) 0.327 10.256 ( 0.000 -0.069 0.000) 0.069 10.256 ( 0.000 0.069 0.000) 0.069 10.298 ( 0.000 -1.244 0.000) 1.244 10.298 ( 0.000 1.244 0.000) 1.244 10.387 ( 0.000 -2.775 0.000) 2.775 10.387 ( 0.000 2.775 0.000) 2.775 10.523 ( 0.000 -1.600 0.000) 1.600 10.523 ( 0.000 1.600 0.000) 1.600 10.608 ( 0.000 -2.281 0.000) 2.281 10.608 ( 0.000 2.281 0.000) 2.281 10.843 ( 0.000 -0.277 0.000) 0.277 10.843 ( 0.000 0.277 0.000) 0.277 11.049 ( 0.000 -0.541 0.000) 0.541 11.049 ( 0.000 0.541 0.000) 0.541 11.057 ( 0.000 -0.553 0.000) 0.553 11.057 ( 0.000 0.553 0.000) 0.553 11.145 ( 0.000 -0.321 0.000) 0.321 11.145 ( 0.000 0.321 0.000) 0.321 11.362 ( 0.000 -1.586 0.000) 1.586 11.362 ( 0.000 1.586 0.000) 1.586 11.404 ( 0.000 -2.406 0.000) 2.406 11.404 ( 0.000 2.406 0.000) 2.406 11.513 ( 0.000 -1.241 0.000) 1.241 11.513 ( 0.000 1.241 0.000) 1.241 ======================= Grid point 11 (8/32) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -0.176 -1.888 0.719) 2.028 0.734 ( -0.176 1.888 0.719) 2.028 0.812 ( 0.978 -5.373 -0.310) 5.470 0.812 ( 0.978 5.373 -0.310) 5.470 0.883 ( -0.267 -1.272 0.244) 1.323 0.883 ( -0.267 1.272 0.244) 1.323 0.996 ( 0.538 -1.538 0.016) 1.629 0.996 ( 0.538 1.538 0.016) 1.629 1.062 ( -0.033 -4.950 -0.235) 4.955 1.062 ( -0.033 4.950 -0.235) 4.955 1.128 ( -1.529 -2.844 -0.401) 3.254 1.128 ( -1.529 2.844 -0.401) 3.254 1.170 ( -0.348 -1.922 0.404) 1.995 1.170 ( -0.348 1.922 0.404) 1.995 1.200 ( -0.889 -3.313 0.007) 3.430 1.200 ( -0.889 3.313 0.007) 3.430 1.270 ( -1.380 -0.542 0.593) 1.597 1.270 ( -1.380 0.542 0.593) 1.597 1.367 ( 0.786 -1.801 -0.006) 1.965 1.367 ( 0.786 1.801 -0.006) 1.965 1.452 ( -0.491 -4.727 -0.599) 4.790 1.452 ( -0.491 4.727 -0.599) 4.790 1.542 ( -0.410 -1.952 0.442) 2.043 1.542 ( -0.410 1.952 0.442) 2.043 1.579 ( -1.883 -2.966 -1.168) 3.702 1.579 ( -1.883 2.966 -1.168) 3.702 1.746 ( -0.433 -0.525 0.308) 0.747 1.746 ( -0.433 0.525 0.308) 0.747 1.917 ( 7.874 -3.730 1.173) 8.792 1.917 ( 7.874 3.730 1.173) 8.792 2.004 ( 2.330 -1.901 0.190) 3.013 2.004 ( 2.330 1.901 0.190) 3.013 2.056 ( -0.881 -1.841 -0.204) 2.051 2.056 ( -0.881 1.841 -0.204) 2.051 2.195 ( 2.321 -2.605 -0.733) 3.566 2.195 ( 2.321 2.605 -0.733) 3.566 2.341 ( 0.717 -10.429 -0.692) 10.476 2.341 ( 0.717 10.429 -0.692) 10.476 2.369 ( -3.541 -1.336 -0.185) 3.789 2.369 ( -3.541 1.336 -0.185) 3.789 2.506 ( -2.043 -2.637 -0.300) 3.349 2.506 ( -2.043 2.637 -0.300) 3.349 2.559 ( -1.870 -3.817 1.216) 4.421 2.559 ( -1.870 3.817 1.216) 4.421 2.637 ( -0.853 -2.923 -0.287) 3.058 2.637 ( -0.853 2.923 -0.287) 3.058 2.645 ( -0.656 -2.565 -0.435) 2.683 2.645 ( -0.656 2.565 -0.435) 2.683 2.784 ( 2.298 -3.011 -1.293) 4.002 2.784 ( 2.298 3.011 -1.293) 4.002 2.854 ( 1.561 -0.860 1.616) 2.406 2.854 ( 1.561 0.860 1.616) 2.406 2.953 ( -1.439 -2.653 0.447) 3.051 2.953 ( -1.439 2.653 0.447) 3.051 3.044 ( 2.539 -1.210 -0.420) 2.844 3.044 ( 2.539 1.210 -0.420) 2.844 3.144 ( -0.506 -0.767 -0.634) 1.116 3.144 ( -0.506 0.767 -0.634) 1.116 3.216 ( -3.982 -2.153 1.280) 4.704 3.216 ( -3.982 2.153 1.280) 4.704 3.269 ( -2.507 -0.708 0.150) 2.609 3.269 ( -2.507 0.708 0.150) 2.609 3.408 ( -1.793 -1.511 -0.364) 2.373 3.408 ( -1.793 1.511 -0.364) 2.373 3.506 ( 1.507 -1.445 0.002) 2.088 3.506 ( 1.507 1.445 0.002) 2.088 3.617 ( 2.805 -2.403 -1.163) 3.872 3.617 ( 2.805 2.403 -1.163) 3.872 3.727 ( 0.961 -1.440 1.412) 2.234 3.727 ( 0.961 1.440 1.412) 2.234 3.820 ( -0.899 -1.930 -0.586) 2.209 3.820 ( -0.899 1.930 -0.586) 2.209 3.868 ( -0.132 -0.867 -0.302) 0.928 3.868 ( -0.132 0.867 -0.302) 0.928 4.033 ( -1.566 -1.553 0.692) 2.312 4.033 ( -1.566 1.553 0.692) 2.312 4.168 ( -0.217 -2.774 -0.131) 2.786 4.168 ( -0.217 2.774 -0.131) 2.786 4.256 ( 0.259 -0.498 -0.087) 0.568 4.256 ( 0.259 0.498 -0.087) 0.568 4.332 ( 1.741 -2.559 -0.108) 3.097 4.332 ( 1.741 2.559 -0.108) 3.097 4.469 ( -0.229 -2.124 0.099) 2.139 4.469 ( -0.229 2.124 0.099) 2.139 4.786 ( 1.006 -1.174 0.048) 1.547 4.786 ( 1.006 1.174 0.048) 1.547 4.968 ( -1.263 -5.251 -0.353) 5.412 4.968 ( -1.263 5.251 -0.353) 5.412 4.987 ( -0.920 -1.128 -0.278) 1.482 4.987 ( -0.920 1.128 -0.278) 1.482 5.070 ( -0.226 -2.005 0.407) 2.059 5.070 ( -0.226 2.005 0.407) 2.059 5.194 ( 2.525 -3.890 -0.226) 4.643 5.194 ( 2.525 3.890 -0.226) 4.643 5.265 ( -0.699 -1.406 0.233) 1.587 5.265 ( -0.699 1.406 0.233) 1.587 5.335 ( -0.939 -6.316 -0.181) 6.388 5.335 ( -0.939 6.316 -0.181) 6.388 5.357 ( -0.577 -7.507 0.241) 7.533 5.357 ( -0.577 7.507 0.241) 7.533 5.553 ( 2.010 -1.105 0.017) 2.293 5.553 ( 2.010 1.105 0.017) 2.293 5.704 ( -0.068 -1.933 0.017) 1.934 5.704 ( -0.068 1.933 0.017) 1.934 5.826 ( -0.784 -2.731 -0.022) 2.842 5.826 ( -0.784 2.731 -0.022) 2.842 6.426 ( -0.005 -1.884 -0.042) 1.885 6.426 ( -0.005 1.884 -0.042) 1.885 6.692 ( -0.166 -0.935 0.041) 0.951 6.692 ( -0.166 0.935 0.041) 0.951 7.096 ( 0.492 -1.469 -0.023) 1.550 7.096 ( 0.492 1.469 -0.023) 1.550 7.744 ( 0.438 -2.066 0.022) 2.112 7.744 ( 0.438 2.066 0.022) 2.112 7.776 ( 1.115 -1.391 -0.228) 1.797 7.776 ( 1.115 1.391 -0.228) 1.797 7.896 ( 0.741 -3.059 0.276) 3.160 7.896 ( 0.741 3.059 0.276) 3.160 8.194 ( -0.621 -3.906 0.046) 3.956 8.194 ( -0.621 3.906 0.046) 3.956 8.346 ( -1.845 -4.638 -0.105) 4.993 8.346 ( -1.845 4.638 -0.105) 4.993 8.614 ( 1.464 -2.945 0.081) 3.290 8.614 ( 1.464 2.945 0.081) 3.290 8.850 ( -0.031 -1.029 -0.079) 1.033 8.850 ( -0.031 1.029 -0.079) 1.033 8.929 ( -1.632 -0.988 -0.211) 1.919 8.929 ( -1.632 0.988 -0.211) 1.919 9.283 ( 0.193 -3.830 0.172) 3.839 9.283 ( 0.193 3.830 0.172) 3.839 9.412 ( 0.284 -2.026 0.215) 2.058 9.412 ( 0.284 2.026 0.215) 2.058 9.575 ( -1.717 -2.426 -0.783) 3.074 9.575 ( -1.717 2.426 -0.783) 3.074 9.755 ( 1.554 -2.416 0.841) 2.994 9.755 ( 1.554 2.416 0.841) 2.994 9.859 ( 0.211 -1.252 -1.242) 1.776 9.859 ( 0.211 1.252 -1.242) 1.776 9.918 ( -0.300 -0.916 0.991) 1.382 9.918 ( -0.300 0.916 0.991) 1.382 10.055 ( 0.228 -0.860 -0.054) 0.891 10.055 ( 0.228 0.860 -0.054) 0.891 10.089 ( -0.493 -2.187 -0.082) 2.243 10.089 ( -0.493 2.187 -0.082) 2.243 10.248 ( -0.409 -2.080 0.230) 2.132 10.248 ( -0.409 2.080 0.230) 2.132 10.337 ( 2.609 -1.710 0.553) 3.168 10.337 ( 2.609 1.710 0.553) 3.168 10.391 ( -0.163 -2.417 -0.372) 2.451 10.391 ( -0.163 2.417 -0.372) 2.451 10.505 ( -1.035 -1.246 -0.309) 1.649 10.505 ( -1.035 1.246 -0.309) 1.649 10.608 ( 0.004 -2.833 -0.082) 2.834 10.608 ( 0.004 2.833 -0.082) 2.834 10.831 ( -0.687 -0.380 0.130) 0.796 10.831 ( -0.687 0.380 0.130) 0.796 11.044 ( -0.316 -0.450 -0.109) 0.560 11.044 ( -0.316 0.450 -0.109) 0.560 11.057 ( -0.014 -0.552 0.107) 0.563 11.057 ( -0.014 0.552 0.107) 0.563 11.149 ( 0.208 -0.367 0.021) 0.422 11.149 ( 0.208 0.367 0.021) 0.422 11.362 ( -0.001 -1.959 0.012) 1.959 11.362 ( -0.001 1.959 0.012) 1.959 11.409 ( 0.243 -2.650 -0.175) 2.667 11.409 ( 0.243 2.650 -0.175) 2.667 11.513 ( 0.043 -1.835 0.105) 1.838 11.513 ( 0.043 1.835 0.105) 1.838 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( -14.778 0.000 10.652) 18.216 0.280 ( 1.554 0.000 14.412) 14.496 0.458 ( 5.667 0.000 22.468) 23.172 0.711 ( -2.504 0.000 3.362) 4.192 0.765 ( 5.557 0.000 -3.819) 6.743 0.813 ( -5.100 0.000 -0.941) 5.186 0.935 ( 1.967 0.000 0.848) 2.142 0.972 ( 1.497 0.000 -1.975) 2.479 1.015 ( -0.704 0.000 1.104) 1.310 1.015 ( -1.779 0.000 -1.005) 2.043 1.042 ( 2.771 0.000 -2.435) 3.689 1.085 ( -0.324 0.000 -0.913) 0.969 1.107 ( 1.714 0.000 -2.281) 2.853 1.141 ( 0.186 0.000 0.299) 0.352 1.165 ( 1.380 0.000 0.697) 1.546 1.183 ( -1.374 0.000 2.227) 2.617 1.222 ( -2.082 0.000 2.692) 3.403 1.339 ( -0.280 0.000 -0.621) 0.681 1.387 ( 0.515 0.000 -2.160) 2.221 1.432 ( -0.999 0.000 -2.386) 2.587 1.487 ( -2.718 0.000 -1.211) 2.976 1.505 ( 0.376 0.000 3.852) 3.870 1.550 ( 4.362 0.000 1.715) 4.687 1.552 ( -0.880 0.000 4.443) 4.530 1.642 ( -5.901 0.000 -4.779) 7.593 1.678 ( -4.163 0.000 -1.098) 4.306 1.722 ( -1.713 0.000 -3.724) 4.099 1.740 ( 4.935 0.000 -1.419) 5.135 1.767 ( 4.594 0.000 -0.376) 4.609 1.811 ( -0.597 0.000 -2.839) 2.901 1.872 ( -2.721 0.000 -0.862) 2.854 1.975 ( 2.261 0.000 3.728) 4.360 2.002 ( 0.786 0.000 -3.763) 3.844 2.099 ( -3.096 0.000 -0.842) 3.208 2.106 ( 4.569 0.000 1.621) 4.848 2.257 ( -6.305 0.000 -2.057) 6.632 2.309 ( -2.447 0.000 3.819) 4.536 2.320 ( 0.299 0.000 0.901) 0.949 2.368 ( -5.382 0.000 -1.365) 5.552 2.405 ( 5.370 0.000 4.330) 6.898 2.451 ( 1.134 0.000 -2.202) 2.477 2.494 ( 0.893 0.000 -0.266) 0.932 2.494 ( 0.142 0.000 -0.650) 0.665 2.570 ( 3.169 0.000 1.136) 3.366 2.607 ( 3.299 0.000 1.908) 3.811 2.629 ( 0.925 0.000 0.102) 0.930 2.641 ( 1.901 0.000 0.363) 1.936 2.663 ( 2.175 0.000 0.421) 2.215 2.702 ( -1.709 0.000 0.523) 1.787 2.732 ( -3.290 0.000 -5.627) 6.518 2.790 ( 0.627 0.000 0.833) 1.042 2.820 ( -4.490 0.000 -0.224) 4.496 2.882 ( 0.889 0.000 1.841) 2.044 2.916 ( -1.582 0.000 -3.246) 3.611 2.939 ( 1.667 0.000 -3.247) 3.650 3.056 ( 0.570 0.000 0.673) 0.882 3.121 ( -0.056 0.000 4.579) 4.579 3.180 ( -1.269 0.000 -0.989) 1.609 3.234 ( 2.077 0.000 0.081) 2.079 3.270 ( -0.181 0.000 -2.000) 2.008 3.384 ( -1.316 0.000 0.203) 1.332 3.418 ( 1.011 0.000 -0.013) 1.011 3.465 ( -0.479 0.000 1.342) 1.425 3.493 ( 2.249 0.000 -1.364) 2.631 3.509 ( -2.442 0.000 -1.393) 2.811 3.546 ( -4.677 0.000 1.888) 5.044 3.586 ( 5.151 0.000 1.611) 5.397 3.660 ( 1.744 0.000 -2.700) 3.215 3.695 ( 6.102 0.000 0.268) 6.108 3.788 ( -1.688 0.000 -4.089) 4.424 3.818 ( -1.109 0.000 -1.205) 1.638 3.875 ( -1.201 0.000 -0.187) 1.215 3.928 ( -0.423 0.000 0.118) 0.439 3.937 ( 5.170 0.000 -3.115) 6.036 4.076 ( -4.279 0.000 4.694) 6.351 4.092 ( -1.834 0.000 3.448) 3.905 4.183 ( -0.879 0.000 1.296) 1.567 4.211 ( -0.885 0.000 -0.891) 1.255 4.291 ( 3.649 0.000 -0.586) 3.696 4.402 ( 0.039 0.000 -1.998) 1.999 4.426 ( 1.921 0.000 0.524) 1.991 4.442 ( -8.123 0.000 0.640) 8.148 4.482 ( -0.190 0.000 2.663) 2.670 4.642 ( 0.632 0.000 -1.277) 1.425 4.647 ( 0.456 0.000 -0.434) 0.630 4.688 ( 1.814 0.000 -1.217) 2.184 4.733 ( 0.243 0.000 -0.334) 0.413 4.834 ( 0.721 0.000 -0.008) 0.721 4.837 ( -1.831 0.000 3.024) 3.535 4.867 ( -0.403 0.000 -3.283) 3.307 4.929 ( -0.785 0.000 -0.770) 1.100 5.031 ( -1.300 0.000 -1.406) 1.915 5.070 ( 0.761 0.000 0.182) 0.783 5.073 ( 0.834 0.000 0.141) 0.846 5.153 ( -0.982 0.000 0.388) 1.056 5.180 ( 4.036 0.000 -0.732) 4.102 5.300 ( -4.385 0.000 1.074) 4.514 5.345 ( 2.125 0.000 -0.574) 2.202 5.373 ( -2.109 0.000 2.773) 3.484 5.421 ( -0.958 0.000 0.727) 1.202 5.505 ( 1.603 0.000 -0.562) 1.699 5.536 ( 0.317 0.000 -0.891) 0.946 5.666 ( -0.346 0.000 0.982) 1.041 5.704 ( 0.148 0.000 -0.062) 0.161 5.914 ( 0.005 0.000 2.261) 2.261 6.101 ( -0.735 0.000 -2.248) 2.366 6.447 ( 0.050 0.000 0.822) 0.823 6.508 ( 0.012 0.000 -0.586) 0.586 6.660 ( 0.020 0.000 0.405) 0.406 6.695 ( -1.577 0.000 -0.470) 1.645 6.911 ( -0.016 0.000 0.092) 0.094 6.925 ( 0.088 0.000 -0.239) 0.255 7.692 ( -15.179 0.000 0.696) 15.195 7.764 ( 1.215 0.000 -0.982) 1.563 7.795 ( 0.620 0.000 1.932) 2.029 7.912 ( -0.653 0.000 -1.103) 1.281 7.991 ( -8.624 0.000 1.496) 8.753 8.011 ( -1.142 0.000 0.408) 1.213 8.086 ( 1.252 0.000 -1.052) 1.635 8.121 ( 1.193 0.000 -0.918) 1.505 8.478 ( -0.208 0.000 -0.392) 0.443 8.491 ( 10.321 0.000 -0.355) 10.328 8.577 ( -0.005 0.000 0.703) 0.703 8.627 ( -0.633 0.000 -0.451) 0.778 8.744 ( 0.251 0.000 -0.047) 0.256 8.791 ( -1.819 0.000 -1.658) 2.461 8.890 ( 3.427 0.000 2.884) 4.479 9.088 ( 4.023 0.000 -2.484) 4.728 9.104 ( -1.863 0.000 1.020) 2.124 9.308 ( -1.011 0.000 -4.269) 4.387 9.480 ( 0.505 0.000 2.526) 2.576 9.553 ( -0.253 0.000 4.713) 4.719 9.571 ( 0.444 0.000 1.091) 1.178 9.690 ( -0.091 0.000 0.607) 0.614 9.700 ( -2.616 0.000 0.555) 2.675 9.765 ( 0.583 0.000 -0.019) 0.583 9.807 ( 2.296 0.000 0.419) 2.334 9.867 ( -1.386 0.000 -1.158) 1.806 9.881 ( -2.275 0.000 -2.074) 3.079 9.921 ( 0.913 0.000 -0.616) 1.102 9.989 ( -0.695 0.000 0.286) 0.751 10.001 ( 1.358 0.000 -1.800) 2.255 10.073 ( -0.593 0.000 -1.060) 1.215 10.108 ( -0.742 0.000 -2.313) 2.429 10.238 ( -0.226 0.000 2.657) 2.666 10.306 ( -0.086 0.000 0.054) 0.102 10.309 ( 0.372 0.000 -0.137) 0.397 10.327 ( 0.155 0.000 0.229) 0.276 10.370 ( 0.126 0.000 1.156) 1.163 10.464 ( -0.859 0.000 -1.858) 2.047 10.517 ( 0.767 0.000 0.183) 0.788 10.545 ( 1.326 0.000 -0.463) 1.405 10.583 ( -1.531 0.000 0.902) 1.777 10.753 ( 0.560 0.000 0.478) 0.737 10.774 ( -1.725 0.000 -3.388) 3.801 10.786 ( 0.713 0.000 -0.300) 0.773 10.992 ( 0.514 0.000 0.597) 0.788 11.039 ( 0.056 0.000 -0.346) 0.350 11.076 ( 0.849 0.000 0.593) 1.036 11.076 ( -2.535 0.000 0.118) 2.537 11.083 ( 1.351 0.000 0.291) 1.382 11.084 ( 0.527 0.000 -0.202) 0.564 11.349 ( -0.376 0.000 -0.143) 0.402 11.357 ( 0.690 0.000 -0.329) 0.764 11.417 ( -1.724 0.000 1.865) 2.539 11.451 ( -0.104 0.000 0.286) 0.304 11.495 ( 1.955 0.000 -0.299) 1.977 11.565 ( -0.001 0.000 -1.393) 1.393 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 12.732 0.000 0.753) 12.754 0.503 ( 6.802 0.000 7.389) 10.042 0.630 ( 0.687 0.000 2.671) 2.758 0.686 ( 3.154 0.000 2.020) 3.745 0.787 ( 7.305 0.000 11.973) 14.025 0.886 ( 0.357 0.000 0.426) 0.556 0.937 ( -0.266 0.000 -4.547) 4.555 0.968 ( -0.898 0.000 -0.984) 1.332 0.984 ( -0.149 0.000 4.027) 4.030 1.033 ( 0.426 0.000 0.399) 0.583 1.072 ( -0.030 0.000 0.647) 0.648 1.075 ( -3.234 0.000 1.396) 3.523 1.097 ( 1.243 0.000 -2.412) 2.713 1.156 ( 2.069 0.000 -0.949) 2.276 1.192 ( 0.027 0.000 0.864) 0.865 1.226 ( 5.476 0.000 0.260) 5.482 1.228 ( 2.346 0.000 1.075) 2.580 1.297 ( -4.232 0.000 -2.075) 4.713 1.356 ( -2.729 0.000 -0.690) 2.815 1.381 ( 0.621 0.000 -1.697) 1.807 1.467 ( -1.213 0.000 -1.044) 1.600 1.474 ( -5.424 0.000 -1.917) 5.752 1.498 ( -0.435 0.000 3.112) 3.142 1.595 ( 2.089 0.000 2.048) 2.925 1.604 ( -0.195 0.000 -1.398) 1.411 1.638 ( -2.265 0.000 0.466) 2.313 1.643 ( -4.751 0.000 2.055) 5.177 1.768 ( -4.082 0.000 -4.503) 6.078 1.828 ( 2.003 0.000 -3.154) 3.737 1.864 ( 4.047 0.000 -2.361) 4.686 1.868 ( 3.691 0.000 -1.835) 4.122 1.971 ( -0.513 0.000 -2.575) 2.626 2.014 ( 0.048 0.000 4.201) 4.201 2.081 ( 1.350 0.000 -0.886) 1.615 2.122 ( -2.240 0.000 4.815) 5.310 2.182 ( 0.772 0.000 -5.406) 5.461 2.221 ( -3.794 0.000 0.001) 3.794 2.265 ( -3.919 0.000 3.267) 5.102 2.370 ( 4.161 0.000 0.428) 4.183 2.452 ( -0.654 0.000 0.645) 0.918 2.462 ( -1.210 0.000 0.322) 1.252 2.484 ( -1.738 0.000 -1.241) 2.136 2.512 ( 1.406 0.000 2.718) 3.061 2.570 ( -1.101 0.000 1.500) 1.861 2.586 ( -1.853 0.000 -1.014) 2.112 2.622 ( -2.706 0.000 -0.887) 2.847 2.656 ( -2.044 0.000 -5.429) 5.800 2.671 ( -1.081 0.000 -0.600) 1.236 2.732 ( 2.282 0.000 -0.676) 2.381 2.757 ( 4.043 0.000 0.868) 4.135 2.820 ( 0.546 0.000 -1.933) 2.009 2.823 ( 0.985 0.000 -0.983) 1.391 2.878 ( -0.041 0.000 -1.063) 1.064 2.924 ( 0.638 0.000 -1.659) 1.778 3.008 ( 4.880 0.000 0.275) 4.888 3.032 ( -1.686 0.000 1.705) 2.398 3.145 ( 1.009 0.000 5.369) 5.463 3.217 ( 3.867 0.000 -2.140) 4.419 3.233 ( -1.218 0.000 -2.135) 2.458 3.306 ( 2.217 0.000 -3.060) 3.779 3.365 ( -1.733 0.000 0.343) 1.766 3.398 ( -1.954 0.000 1.746) 2.620 3.406 ( -3.687 0.000 1.284) 3.904 3.482 ( 0.324 0.000 -1.060) 1.109 3.482 ( 0.437 0.000 -1.097) 1.181 3.548 ( 1.370 0.000 -0.320) 1.407 3.626 ( -1.273 0.000 -1.941) 2.322 3.660 ( -4.018 0.000 -3.778) 5.515 3.745 ( 3.918 0.000 0.217) 3.924 3.812 ( -1.909 0.000 1.947) 2.727 3.848 ( 1.695 0.000 -0.366) 1.734 3.872 ( 4.610 0.000 -0.045) 4.611 3.929 ( -0.456 0.000 1.751) 1.810 3.954 ( -3.104 0.000 -0.054) 3.105 4.048 ( -0.216 0.000 -0.518) 0.561 4.098 ( 2.646 0.000 -1.680) 3.134 4.135 ( 1.030 0.000 0.297) 1.072 4.157 ( -4.859 0.000 0.180) 4.862 4.349 ( -1.155 0.000 2.973) 3.189 4.420 ( 0.697 0.000 -0.876) 1.120 4.420 ( -0.284 0.000 -0.377) 0.472 4.457 ( 3.007 0.000 -2.639) 4.001 4.478 ( -0.157 0.000 3.095) 3.098 4.639 ( -0.383 0.000 -1.138) 1.201 4.672 ( 2.209 0.000 -0.259) 2.224 4.714 ( -2.314 0.000 -0.440) 2.355 4.718 ( 0.656 0.000 -0.280) 0.713 4.831 ( 1.261 0.000 2.123) 2.469 4.849 ( -1.372 0.000 -1.425) 1.979 4.861 ( 1.053 0.000 -1.888) 2.162 4.940 ( 1.253 0.000 -1.287) 1.796 5.019 ( 0.452 0.000 -0.617) 0.765 5.103 ( 1.366 0.000 1.020) 1.704 5.111 ( 2.798 0.000 -0.341) 2.819 5.169 ( 1.908 0.000 -0.677) 2.025 5.198 ( -2.204 0.000 -1.732) 2.803 5.311 ( -1.416 0.000 0.845) 1.649 5.362 ( -0.938 0.000 1.122) 1.462 5.383 ( -2.787 0.000 -0.448) 2.822 5.387 ( 3.264 0.000 -0.941) 3.397 5.488 ( -1.211 0.000 0.103) 1.215 5.538 ( 0.773 0.000 -3.783) 3.861 5.705 ( 1.768 0.000 0.393) 1.811 5.722 ( 0.757 0.000 0.197) 0.782 5.915 ( -0.095 0.000 2.261) 2.263 6.079 ( -0.107 0.000 -1.508) 1.512 6.445 ( -0.181 0.000 0.940) 0.957 6.508 ( -0.060 0.000 -0.390) 0.395 6.664 ( 0.199 0.000 0.356) 0.407 6.691 ( 0.763 0.000 -0.720) 1.050 6.910 ( -0.056 0.000 0.131) 0.142 6.923 ( -0.173 0.000 -0.146) 0.226 7.804 ( 3.655 0.000 -0.632) 3.709 7.832 ( 3.730 0.000 0.625) 3.782 7.858 ( 8.042 0.000 -2.662) 8.471 7.923 ( -1.307 0.000 1.137) 1.733 7.926 ( -2.449 0.000 -0.466) 2.493 7.984 ( 3.216 0.000 -2.046) 3.811 8.117 ( 2.864 0.000 -0.942) 3.015 8.125 ( -1.452 0.000 0.532) 1.546 8.405 ( -3.571 0.000 0.182) 3.576 8.573 ( -0.018 0.000 0.416) 0.416 8.645 ( 0.962 0.000 -1.124) 1.480 8.692 ( 3.896 0.000 -7.888) 8.798 8.739 ( -0.143 0.000 -0.377) 0.404 8.773 ( 0.557 0.000 -0.849) 1.016 8.939 ( -0.624 0.000 0.627) 0.885 9.062 ( -0.169 0.000 2.088) 2.094 9.179 ( 0.697 0.000 -11.175) 11.197 9.289 ( 0.718 0.000 -2.422) 2.526 9.456 ( -2.385 0.000 5.649) 6.131 9.533 ( 0.409 0.000 4.264) 4.283 9.588 ( 0.429 0.000 1.428) 1.491 9.697 ( 0.621 0.000 0.253) 0.671 9.716 ( 1.773 0.000 -2.569) 3.121 9.762 ( -1.078 0.000 -0.072) 1.080 9.831 ( -0.579 0.000 -1.406) 1.520 9.844 ( -0.127 0.000 -0.693) 0.704 9.885 ( 2.044 0.000 1.216) 2.378 9.925 ( -0.086 0.000 -2.625) 2.627 9.965 ( -0.730 0.000 -0.058) 0.732 10.029 ( 0.143 0.000 -1.802) 1.807 10.061 ( 0.230 0.000 -0.074) 0.242 10.114 ( 1.054 0.000 -2.667) 2.867 10.235 ( -0.187 0.000 2.717) 2.723 10.311 ( 0.465 0.000 0.346) 0.580 10.326 ( 0.084 0.000 0.279) 0.292 10.362 ( 3.688 0.000 -0.300) 3.700 10.364 ( -0.679 0.000 1.331) 1.494 10.421 ( -3.072 0.000 -1.994) 3.662 10.513 ( -0.710 0.000 -0.350) 0.792 10.546 ( -1.262 0.000 -1.274) 1.793 10.580 ( 1.301 0.000 2.224) 2.577 10.749 ( 0.027 0.000 -2.637) 2.637 10.753 ( -0.251 0.000 0.299) 0.390 10.796 ( 0.278 0.000 -0.030) 0.280 11.005 ( 0.107 0.000 0.564) 0.574 11.029 ( -0.554 0.000 -0.887) 1.046 11.032 ( -0.731 0.000 -0.048) 0.733 11.065 ( -0.357 0.000 -0.110) 0.373 11.115 ( 1.472 0.000 0.421) 1.531 11.132 ( 1.020 0.000 0.965) 1.404 11.304 ( -4.315 0.000 5.945) 7.346 11.363 ( 1.363 0.000 -0.684) 1.525 11.368 ( 0.399 0.000 0.359) 0.536 11.451 ( 0.072 0.000 0.496) 0.501 11.530 ( 0.224 0.000 -1.265) 1.285 11.543 ( -1.290 0.000 -1.580) 2.040 ======================= Grid point 23 (11/32) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -5.668 0.000 12.092) 13.355 0.465 ( -8.451 0.000 5.179) 9.912 0.702 ( -9.329 0.000 3.521) 9.971 0.748 ( -5.673 0.000 6.261) 8.449 0.792 ( -1.920 0.000 -3.750) 4.213 0.846 ( -0.584 0.000 8.883) 8.902 0.905 ( -1.571 0.000 -1.319) 2.051 0.931 ( 0.544 0.000 -2.596) 2.652 0.955 ( 2.914 0.000 -3.039) 4.210 1.046 ( -0.147 0.000 1.440) 1.447 1.056 ( 1.064 0.000 -2.411) 2.635 1.078 ( -1.755 0.000 -0.237) 1.771 1.115 ( -0.137 0.000 1.654) 1.660 1.137 ( -2.139 0.000 -0.456) 2.187 1.143 ( -1.469 0.000 -0.904) 1.725 1.212 ( -1.152 0.000 0.101) 1.156 1.268 ( -0.659 0.000 2.681) 2.761 1.329 ( 1.481 0.000 -1.523) 2.124 1.372 ( 4.615 0.000 -0.873) 4.697 1.395 ( -1.715 0.000 -1.624) 2.362 1.455 ( -0.026 0.000 1.471) 1.471 1.470 ( 3.518 0.000 1.746) 3.928 1.523 ( 1.423 0.000 -0.653) 1.566 1.605 ( 0.851 0.000 4.177) 4.262 1.612 ( 4.334 0.000 -2.347) 4.929 1.619 ( 2.191 0.000 0.563) 2.262 1.666 ( 4.661 0.000 0.204) 4.665 1.741 ( 0.734 0.000 -3.801) 3.871 1.795 ( -4.315 0.000 -1.776) 4.666 1.885 ( -2.993 0.000 -1.798) 3.491 1.899 ( -1.008 0.000 -2.029) 2.266 1.975 ( -2.113 0.000 2.198) 3.049 1.983 ( 0.469 0.000 -5.033) 5.055 2.042 ( -0.098 0.000 0.280) 0.297 2.136 ( 0.558 0.000 2.720) 2.777 2.230 ( 5.049 0.000 1.029) 5.153 2.291 ( 5.782 0.000 -1.730) 6.035 2.323 ( 8.068 0.000 4.781) 9.379 2.383 ( -3.399 0.000 1.340) 3.654 2.391 ( -4.873 0.000 0.243) 4.879 2.430 ( -1.309 0.000 -0.606) 1.443 2.491 ( 3.447 0.000 -0.267) 3.457 2.492 ( -0.784 0.000 -0.156) 0.799 2.532 ( -2.262 0.000 -0.726) 2.375 2.592 ( 0.941 0.000 1.029) 1.394 2.596 ( -2.952 0.000 -4.674) 5.528 2.622 ( 1.947 0.000 -0.886) 2.139 2.646 ( -0.708 0.000 -2.131) 2.245 2.741 ( -0.577 0.000 -0.134) 0.592 2.795 ( -2.026 0.000 -2.810) 3.464 2.820 ( -2.509 0.000 -0.688) 2.601 2.837 ( 3.675 0.000 0.441) 3.701 2.903 ( 2.496 0.000 -0.633) 2.575 2.910 ( -2.062 0.000 -2.080) 2.929 3.004 ( -5.358 0.000 0.971) 5.445 3.025 ( 0.943 0.000 1.033) 1.399 3.138 ( -0.621 0.000 3.598) 3.651 3.245 ( -1.452 0.000 0.037) 1.452 3.259 ( -2.821 0.000 -1.164) 3.052 3.318 ( -4.136 0.000 1.168) 4.298 3.353 ( 3.660 0.000 -2.944) 4.697 3.361 ( 5.069 0.000 0.241) 5.075 3.391 ( 0.360 0.000 1.504) 1.547 3.482 ( 2.930 0.000 -1.054) 3.114 3.532 ( 1.799 0.000 0.511) 1.870 3.564 ( -0.964 0.000 -0.709) 1.197 3.589 ( -2.769 0.000 -2.468) 3.709 3.627 ( 0.873 0.000 -4.259) 4.347 3.731 ( -4.866 0.000 0.021) 4.866 3.787 ( 0.069 0.000 0.946) 0.948 3.836 ( -0.759 0.000 1.763) 1.919 3.873 ( 0.080 0.000 -2.884) 2.885 3.914 ( -3.395 0.000 1.530) 3.723 3.978 ( -1.368 0.000 0.939) 1.659 4.046 ( 5.936 0.000 -0.452) 5.953 4.133 ( 0.703 0.000 -0.755) 1.032 4.160 ( 4.247 0.000 -0.178) 4.251 4.201 ( -1.178 0.000 2.756) 2.997 4.280 ( -1.311 0.000 0.585) 1.436 4.388 ( -0.145 0.000 -1.003) 1.013 4.414 ( -1.821 0.000 -0.597) 1.916 4.481 ( 0.067 0.000 2.919) 2.920 4.527 ( 2.382 0.000 -2.143) 3.205 4.634 ( -0.035 0.000 -1.376) 1.377 4.658 ( -1.916 0.000 0.139) 1.921 4.701 ( -2.079 0.000 -0.343) 2.107 4.719 ( 1.398 0.000 -0.576) 1.512 4.823 ( -0.401 0.000 -1.275) 1.337 4.855 ( 0.281 0.000 2.846) 2.859 4.871 ( 0.333 0.000 -2.470) 2.492 4.955 ( -0.272 0.000 -0.753) 0.801 5.041 ( 1.412 0.000 -0.314) 1.447 5.094 ( -2.437 0.000 0.627) 2.516 5.108 ( -4.287 0.000 -0.367) 4.303 5.169 ( 0.563 0.000 -2.683) 2.741 5.186 ( -0.823 0.000 0.062) 0.825 5.319 ( -0.736 0.000 -0.494) 0.886 5.326 ( 1.971 0.000 1.199) 2.307 5.392 ( 3.217 0.000 -0.357) 3.237 5.423 ( 0.615 0.000 -0.305) 0.686 5.496 ( 1.097 0.000 0.470) 1.193 5.515 ( -2.493 0.000 -3.264) 4.107 5.708 ( -1.583 0.000 0.488) 1.657 5.721 ( -0.896 0.000 0.142) 0.907 5.914 ( -0.124 0.000 2.183) 2.186 6.088 ( 0.915 0.000 -1.608) 1.850 6.444 ( 0.046 0.000 0.888) 0.890 6.508 ( 0.095 0.000 -0.394) 0.406 6.664 ( -0.253 0.000 0.283) 0.379 6.703 ( 0.354 0.000 -0.650) 0.740 6.911 ( 0.062 0.000 0.153) 0.165 6.922 ( 0.104 0.000 -0.196) 0.222 7.803 ( -4.212 0.000 -1.070) 4.346 7.805 ( -1.322 0.000 1.676) 2.134 7.895 ( -1.673 0.000 0.238) 1.690 7.931 ( 1.719 0.000 -0.373) 1.759 8.009 ( 5.618 0.000 -1.836) 5.910 8.042 ( -4.231 0.000 1.092) 4.370 8.075 ( 3.368 0.000 -2.144) 3.992 8.190 ( 2.411 0.000 -0.887) 2.569 8.417 ( 3.718 0.000 1.235) 3.918 8.575 ( -0.004 0.000 0.254) 0.254 8.631 ( -10.990 0.000 -13.683) 17.550 8.654 ( -0.310 0.000 -0.797) 0.855 8.736 ( -0.053 0.000 -0.607) 0.609 8.797 ( 1.476 0.000 0.013) 1.476 8.878 ( -3.066 0.000 -0.953) 3.211 9.101 ( 1.876 0.000 2.860) 3.421 9.106 ( -4.286 0.000 -9.082) 10.042 9.315 ( 0.742 0.000 -3.619) 3.694 9.445 ( 1.251 0.000 5.903) 6.035 9.542 ( -0.096 0.000 4.555) 4.556 9.580 ( -0.989 0.000 1.094) 1.475 9.700 ( -0.631 0.000 0.588) 0.862 9.749 ( 0.553 0.000 -1.001) 1.143 9.753 ( 1.514 0.000 -1.388) 2.054 9.792 ( -2.560 0.000 -1.715) 3.082 9.875 ( 2.408 0.000 0.935) 2.583 9.899 ( -0.609 0.000 -0.980) 1.154 9.917 ( -0.611 0.000 -2.399) 2.475 9.979 ( 1.321 0.000 0.775) 1.532 10.007 ( -1.301 0.000 -2.751) 3.043 10.075 ( 0.463 0.000 -0.297) 0.550 10.127 ( -0.017 0.000 -3.969) 3.969 10.236 ( 0.147 0.000 2.344) 2.349 10.314 ( -0.449 0.000 0.667) 0.804 10.325 ( -0.066 0.000 0.231) 0.240 10.344 ( -3.132 0.000 -1.027) 3.296 10.360 ( 0.482 0.000 0.829) 0.959 10.447 ( 3.172 0.000 -0.839) 3.281 10.500 ( -0.194 0.000 -0.786) 0.809 10.530 ( -0.035 0.000 -1.358) 1.359 10.600 ( 0.137 0.000 2.376) 2.380 10.745 ( -0.383 0.000 1.433) 1.483 10.765 ( 1.181 0.000 -1.181) 1.671 10.798 ( -0.199 0.000 -1.091) 1.110 10.992 ( -0.538 0.000 0.006) 0.538 11.024 ( 0.377 0.000 -0.611) 0.718 11.051 ( 1.496 0.000 0.456) 1.564 11.060 ( -0.050 0.000 -0.717) 0.719 11.117 ( -1.849 0.000 0.498) 1.915 11.124 ( -1.310 0.000 0.789) 1.529 11.284 ( 2.947 0.000 5.611) 6.338 11.369 ( -0.930 0.000 -0.315) 0.982 11.376 ( 0.356 0.000 1.328) 1.374 11.453 ( -0.036 0.000 0.464) 0.465 11.522 ( -0.910 0.000 -1.757) 1.978 11.543 ( 1.450 0.000 -1.475) 2.068 ======================= Grid point 24 (12/32) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 4.934 11.544 9.096) 15.503 0.539 ( 1.832 14.061 8.298) 16.429 0.653 ( -2.369 16.018 8.001) 18.061 0.755 ( -0.540 3.558 1.106) 3.765 0.814 ( 2.966 1.370 -0.738) 3.349 0.850 ( -4.084 1.618 -0.149) 4.395 0.877 ( 1.540 -1.203 -0.827) 2.122 0.959 ( -0.473 1.241 -0.789) 1.545 0.994 ( -1.191 0.166 -1.467) 1.897 1.031 ( 0.501 1.092 -0.191) 1.216 1.054 ( -0.921 -0.568 -0.899) 1.407 1.113 ( -0.231 -0.169 -0.809) 0.858 1.123 ( -0.962 2.552 -0.403) 2.757 1.157 ( 0.810 1.663 1.890) 2.645 1.174 ( 2.448 2.042 -0.216) 3.195 1.239 ( -1.273 2.802 2.193) 3.779 1.294 ( 1.211 2.092 -2.074) 3.185 1.330 ( -0.286 -1.246 -0.361) 1.329 1.373 ( 3.189 0.198 -0.114) 3.197 1.431 ( -1.425 -0.312 -0.562) 1.563 1.447 ( -0.044 -2.104 -2.848) 3.541 1.477 ( -1.891 -2.566 0.328) 3.204 1.509 ( -0.299 -0.199 1.190) 1.243 1.578 ( 0.491 -0.216 2.388) 2.447 1.611 ( -5.642 -3.331 0.452) 6.567 1.698 ( -2.540 1.483 -2.325) 3.749 1.715 ( -2.137 1.082 0.483) 2.444 1.726 ( 3.067 1.826 -1.376) 3.825 1.768 ( 2.853 -0.934 -0.988) 3.161 1.871 ( 0.697 1.140 -1.636) 2.112 1.922 ( 0.488 3.249 -1.545) 3.631 1.990 ( 0.056 0.156 -1.413) 1.423 2.026 ( 2.132 -2.739 0.521) 3.510 2.113 ( 3.459 5.229 0.254) 6.275 2.129 ( -0.733 -1.338 2.974) 3.343 2.230 ( -2.752 -3.860 -0.455) 4.762 2.245 ( -1.697 -4.788 2.396) 5.616 2.360 ( 1.836 0.305 0.097) 1.864 2.376 ( -4.306 3.248 -0.404) 5.409 2.419 ( -2.330 -1.098 -0.648) 2.656 2.462 ( -0.975 0.664 0.668) 1.355 2.520 ( 0.876 0.618 -1.526) 1.865 2.544 ( 2.757 1.565 -2.291) 3.911 2.568 ( 3.144 -1.603 0.179) 3.534 2.620 ( -0.674 1.639 -0.423) 1.822 2.645 ( -0.735 -0.660 -1.051) 1.443 2.669 ( -0.826 1.296 2.710) 3.115 2.696 ( 3.930 0.711 -2.136) 4.529 2.725 ( -0.188 0.669 -1.775) 1.906 2.771 ( 2.819 2.949 -0.905) 4.179 2.799 ( -0.782 3.022 0.951) 3.264 2.863 ( -3.028 5.107 -0.132) 5.939 2.899 ( -0.579 -0.887 -0.667) 1.252 2.941 ( 0.447 1.173 -2.220) 2.550 2.969 ( 0.954 5.183 -1.136) 5.391 3.059 ( -0.003 0.754 1.134) 1.362 3.122 ( -3.178 1.433 2.453) 4.262 3.200 ( 0.812 -2.194 -0.748) 2.456 3.227 ( 2.916 -1.544 -0.990) 3.445 3.255 ( -1.037 -3.346 -0.090) 3.504 3.318 ( 0.960 -2.197 -0.999) 2.598 3.343 ( 0.108 -3.568 -0.441) 3.597 3.448 ( -0.947 -0.892 1.167) 1.748 3.502 ( -2.550 -0.250 -0.409) 2.594 3.519 ( -1.058 0.333 -1.066) 1.539 3.547 ( -2.078 -0.721 -0.023) 2.200 3.616 ( 4.507 -0.403 -0.319) 4.536 3.632 ( 0.044 -0.369 -0.946) 1.016 3.705 ( 4.969 0.073 -0.944) 5.058 3.763 ( 1.681 -3.330 -0.371) 3.749 3.810 ( -2.161 -0.018 -2.415) 3.240 3.863 ( -1.319 -0.683 0.001) 1.485 3.879 ( -2.443 -4.081 0.258) 4.763 3.958 ( 2.362 1.291 -2.697) 3.811 4.040 ( -1.462 -2.495 2.798) 4.024 4.130 ( -2.111 0.965 2.640) 3.515 4.187 ( -1.713 -3.128 -0.459) 3.595 4.232 ( 2.059 -1.751 -1.233) 2.971 4.261 ( 1.846 -2.134 0.766) 2.924 4.371 ( 0.359 -2.250 -0.137) 2.283 4.389 ( -0.441 -2.324 -1.635) 2.876 4.489 ( -0.680 -0.978 -3.545) 3.740 4.567 ( -0.041 -2.106 1.296) 2.473 4.597 ( 0.618 0.381 -0.750) 1.044 4.713 ( 0.129 0.769 -0.795) 1.113 4.727 ( 0.007 3.063 -0.285) 3.076 4.760 ( 1.241 2.517 0.567) 2.863 4.811 ( -0.222 -1.489 0.377) 1.552 4.868 ( 0.465 2.443 -1.364) 2.836 4.894 ( -1.010 1.329 0.644) 1.789 4.982 ( 0.530 4.775 -4.377) 6.499 5.029 ( -0.602 3.233 -1.094) 3.466 5.088 ( -1.813 1.757 -1.099) 2.754 5.110 ( 1.314 3.125 -1.436) 3.682 5.161 ( 0.683 1.152 0.427) 1.406 5.206 ( -0.331 0.878 -0.768) 1.213 5.297 ( 2.633 0.606 1.861) 3.280 5.354 ( -3.687 -0.857 2.085) 4.322 5.414 ( -0.084 -0.046 0.210) 0.231 5.461 ( 1.144 -1.202 -1.482) 2.225 5.565 ( 0.245 3.981 0.056) 3.989 5.643 ( -1.117 4.020 -3.018) 5.149 5.682 ( 1.470 0.101 0.076) 1.476 5.693 ( -0.125 0.194 -0.960) 0.988 5.927 ( 0.581 -0.524 -3.880) 3.958 6.003 ( -0.376 -7.085 -1.979) 7.366 6.468 ( -0.312 0.080 1.007) 1.057 6.524 ( -0.070 0.623 -0.684) 0.928 6.681 ( 0.763 0.275 -0.763) 1.113 6.699 ( -0.267 -1.458 -1.041) 1.812 6.958 ( -1.351 4.592 -1.577) 5.039 6.963 ( 1.363 4.044 -0.774) 4.337 7.676 ( -5.610 -0.162 1.989) 5.954 7.756 ( 0.147 -0.878 -0.688) 1.125 7.803 ( 1.057 0.722 1.472) 1.951 7.904 ( -0.580 -1.575 0.424) 1.731 7.963 ( -1.615 -0.735 0.164) 1.782 7.994 ( -0.404 -1.475 0.440) 1.592 8.021 ( 1.873 -2.716 1.163) 3.498 8.282 ( -2.162 5.681 -6.529) 8.920 8.420 ( 2.756 -4.522 0.873) 5.367 8.447 ( 0.019 -1.875 -0.330) 1.903 8.568 ( -0.181 -1.124 0.277) 1.172 8.631 ( -0.520 0.088 -0.691) 0.869 8.762 ( 0.003 2.344 -1.036) 2.562 8.848 ( -0.428 0.550 -1.505) 1.659 8.958 ( 0.203 3.416 -3.403) 4.826 9.036 ( 2.983 -3.812 -1.594) 5.096 9.129 ( -1.293 2.377 0.686) 2.792 9.290 ( -0.126 -0.068 -3.126) 3.130 9.446 ( -0.200 -1.857 5.824) 6.116 9.524 ( 0.289 -0.233 3.053) 3.075 9.572 ( -1.031 -0.683 2.373) 2.675 9.721 ( -1.697 1.379 0.220) 2.197 9.728 ( 0.751 -1.933 0.365) 2.105 9.776 ( -0.851 1.950 -1.406) 2.550 9.800 ( 3.251 -0.554 0.284) 3.310 9.846 ( -0.872 -0.884 -0.746) 1.449 9.907 ( 0.497 0.125 -3.123) 3.165 9.939 ( 0.247 2.113 -1.407) 2.550 9.978 ( -0.400 -1.104 -0.717) 1.376 10.018 ( 0.158 1.315 -2.095) 2.478 10.064 ( -0.081 -0.407 -1.261) 1.328 10.095 ( -0.021 -0.221 -1.299) 1.318 10.229 ( 0.076 0.154 2.475) 2.481 10.303 ( -0.064 0.178 -0.002) 0.189 10.331 ( -0.819 -1.305 0.150) 1.548 10.366 ( 0.381 -0.274 -0.551) 0.724 10.375 ( 0.887 3.102 -2.123) 3.862 10.445 ( -0.760 -1.867 -1.747) 2.667 10.493 ( 0.602 -1.494 0.156) 1.618 10.516 ( 1.022 -1.544 -0.051) 1.852 10.582 ( -1.395 -0.047 0.798) 1.608 10.721 ( -0.049 -2.188 0.208) 2.199 10.791 ( -1.321 1.102 -1.576) 2.333 10.800 ( 0.708 1.019 -0.849) 1.503 11.005 ( 0.171 1.113 0.616) 1.283 11.037 ( -1.009 -0.221 0.010) 1.033 11.068 ( 0.562 -0.242 0.729) 0.951 11.078 ( 0.746 0.265 0.551) 0.965 11.097 ( 0.964 1.059 -0.289) 1.461 11.106 ( -0.889 1.585 -0.087) 1.819 11.323 ( 0.818 -0.019 2.903) 3.016 11.365 ( -1.028 -0.272 1.397) 1.756 11.400 ( -0.967 0.118 0.085) 0.978 11.443 ( 0.014 -0.824 0.482) 0.955 11.495 ( 0.519 -0.017 -0.429) 0.673 11.575 ( 0.362 -0.418 -2.148) 2.218 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 2.851 10.632 4.012) 11.716 0.623 ( 2.257 6.597 7.630) 10.336 0.710 ( 0.758 8.712 2.432) 9.077 0.757 ( -2.762 -0.730 5.651) 6.332 0.829 ( -2.513 1.619 -0.086) 2.991 0.856 ( 5.901 2.099 0.693) 6.302 0.895 ( -0.668 -1.098 -0.606) 1.421 0.930 ( 2.360 -3.386 0.242) 4.134 0.956 ( -1.357 0.149 1.081) 1.741 1.037 ( -0.551 3.063 -0.352) 3.132 1.051 ( -0.410 1.761 -0.461) 1.866 1.106 ( -0.164 -0.599 -0.624) 0.881 1.128 ( 0.466 -1.059 -0.235) 1.180 1.165 ( -2.950 -0.341 0.094) 2.971 1.214 ( 2.241 1.987 -0.162) 3.000 1.286 ( -0.536 -0.116 2.143) 2.212 1.290 ( -1.844 -0.371 -0.249) 1.897 1.322 ( 3.525 2.350 -0.888) 4.328 1.332 ( -3.594 0.731 -2.889) 4.669 1.364 ( 0.629 2.386 -0.070) 2.468 1.420 ( -0.160 2.440 -0.036) 2.446 1.450 ( 0.590 -2.594 -1.110) 2.883 1.522 ( -1.247 -1.454 -0.545) 1.991 1.534 ( -1.375 0.483 0.316) 1.491 1.614 ( 1.088 -0.158 3.310) 3.488 1.687 ( 2.560 3.463 1.726) 4.640 1.693 ( 0.453 -1.365 -2.750) 3.103 1.801 ( 1.103 -1.888 -2.466) 3.296 1.849 ( -0.324 4.636 -1.086) 4.773 1.870 ( -0.791 3.276 -2.780) 4.369 1.908 ( 2.713 3.108 1.034) 4.254 1.981 ( -1.657 -1.739 0.253) 2.415 2.035 ( -1.023 0.989 0.235) 1.442 2.087 ( -1.779 0.630 1.709) 2.546 2.126 ( -0.086 -2.326 1.065) 2.559 2.180 ( -4.941 3.110 0.366) 5.850 2.243 ( 2.427 1.350 0.147) 2.781 2.299 ( 1.691 -2.933 2.050) 3.958 2.388 ( -0.653 -1.274 -1.844) 2.334 2.405 ( 0.167 1.028 -0.235) 1.068 2.477 ( 1.037 0.455 -0.883) 1.436 2.515 ( -0.623 2.283 -0.737) 2.478 2.548 ( -2.637 3.574 0.586) 4.480 2.593 ( 1.083 0.238 -2.410) 2.653 2.618 ( -0.524 0.410 -1.828) 1.946 2.636 ( 0.092 0.129 -2.410) 2.415 2.672 ( -0.823 1.281 1.034) 1.841 2.701 ( -2.106 3.385 -0.419) 4.008 2.726 ( 1.057 -0.532 -0.724) 1.387 2.785 ( -1.406 -3.164 -2.106) 4.052 2.799 ( 1.804 4.466 0.808) 4.884 2.821 ( -0.508 0.476 0.966) 1.191 2.906 ( 1.619 1.563 -0.337) 2.276 2.981 ( 1.015 3.592 -1.795) 4.142 3.011 ( -3.687 -0.069 1.948) 4.170 3.021 ( 2.000 0.611 -0.006) 2.092 3.089 ( 1.364 -2.592 1.971) 3.531 3.191 ( -1.156 -0.888 0.435) 1.521 3.247 ( -0.218 -5.028 -0.245) 5.039 3.303 ( 3.569 -0.286 0.130) 3.583 3.314 ( -1.375 -1.685 -2.028) 2.974 3.353 ( 2.798 -0.006 1.272) 3.073 3.401 ( -3.924 -1.764 0.856) 4.387 3.469 ( -0.783 -1.617 -0.743) 1.944 3.496 ( 0.471 1.205 -2.455) 2.776 3.537 ( 0.469 -0.016 -0.859) 0.979 3.605 ( -1.001 -2.464 -0.911) 2.811 3.663 ( -5.449 -1.190 -2.889) 6.282 3.728 ( 3.667 -0.007 1.453) 3.944 3.796 ( 0.126 -2.141 1.435) 2.580 3.824 ( -1.386 -1.237 1.310) 2.273 3.857 ( 2.787 -2.583 -0.922) 3.910 3.898 ( 3.499 -2.031 -1.417) 4.287 3.949 ( -0.566 0.273 -2.047) 2.142 4.070 ( -1.337 1.159 1.328) 2.212 4.084 ( 1.963 -1.326 0.515) 2.424 4.187 ( -2.076 1.085 -0.779) 2.468 4.201 ( -2.318 1.246 -1.473) 3.016 4.265 ( 1.725 -5.730 1.377) 6.140 4.369 ( -0.898 -3.946 0.310) 4.059 4.428 ( 1.952 -2.168 -1.830) 3.444 4.445 ( -2.521 -1.783 -2.330) 3.868 4.570 ( -0.571 2.524 2.880) 3.872 4.588 ( 0.100 -2.960 0.498) 3.003 4.692 ( -0.392 0.546 -0.515) 0.847 4.721 ( -0.752 2.544 -0.199) 2.660 4.755 ( -1.295 2.130 -0.665) 2.580 4.843 ( 2.102 0.809 2.218) 3.161 4.873 ( -0.441 1.379 -3.424) 3.717 4.889 ( 0.719 0.335 -0.924) 1.218 4.954 ( -1.536 9.078 -1.838) 9.388 5.052 ( 1.314 1.922 -1.710) 2.889 5.059 ( 0.852 -0.724 0.710) 1.325 5.137 ( 0.156 -0.387 0.311) 0.520 5.170 ( 0.492 2.246 -0.194) 2.307 5.189 ( -0.923 1.030 -0.955) 1.681 5.282 ( -1.300 -0.880 2.356) 2.831 5.374 ( 2.024 -0.081 0.506) 2.088 5.401 ( 0.031 -0.277 0.166) 0.324 5.454 ( -1.922 1.824 0.730) 2.749 5.563 ( 0.326 7.399 -1.106) 7.488 5.618 ( -1.419 2.829 -2.219) 3.865 5.695 ( 0.760 -1.422 -0.225) 1.628 5.712 ( 0.486 0.321 -0.284) 0.648 5.884 ( -2.251 -1.827 0.294) 2.914 5.985 ( -0.077 -7.547 -1.034) 7.618 6.464 ( 0.039 0.378 0.890) 0.968 6.525 ( 0.136 0.688 -0.579) 0.909 6.667 ( -1.103 -0.525 0.212) 1.240 6.686 ( -0.065 -0.152 -0.368) 0.404 6.939 ( -0.104 3.379 0.091) 3.382 6.992 ( 0.607 5.032 -1.568) 5.305 7.774 ( 7.366 -2.658 -1.725) 8.019 7.802 ( 2.560 -1.270 0.892) 2.994 7.854 ( 3.558 -0.126 1.142) 3.739 7.877 ( -2.744 -2.827 0.001) 3.940 7.961 ( 0.426 -0.383 -0.105) 0.582 7.986 ( 0.308 0.526 0.616) 0.867 8.045 ( 1.262 -2.648 0.134) 2.937 8.211 ( -3.246 3.668 -3.317) 5.915 8.413 ( -1.273 0.832 -0.940) 1.788 8.453 ( 0.130 -9.342 -0.542) 9.359 8.562 ( 0.049 -1.462 1.281) 1.944 8.670 ( 1.519 -0.807 -1.163) 2.076 8.758 ( -0.200 2.002 0.272) 2.030 8.870 ( 2.925 1.262 -3.311) 4.594 8.942 ( -2.366 0.348 -1.086) 2.627 9.079 ( -0.529 -4.815 -5.263) 7.153 9.113 ( 1.038 2.031 0.924) 2.461 9.292 ( 0.444 1.045 -2.842) 3.060 9.434 ( -0.788 -1.070 5.881) 6.029 9.534 ( 0.753 -0.162 3.106) 3.200 9.586 ( 0.953 -1.903 1.150) 2.419 9.670 ( -1.794 -0.769 1.308) 2.349 9.734 ( -0.593 -0.929 -0.411) 1.176 9.763 ( 0.040 1.204 0.246) 1.230 9.836 ( -0.147 0.208 -1.043) 1.073 9.855 ( 1.100 0.376 -1.435) 1.847 9.904 ( -0.318 1.001 -2.865) 3.052 9.948 ( -0.004 0.933 -0.847) 1.260 9.960 ( -0.062 -0.794 -0.530) 0.957 10.033 ( 0.479 0.813 -1.550) 1.814 10.066 ( 0.135 1.360 -2.179) 2.572 10.094 ( 0.224 -0.663 -1.217) 1.404 10.229 ( -0.264 -0.273 2.305) 2.336 10.307 ( 0.561 -1.361 0.324) 1.507 10.316 ( -0.408 0.485 0.007) 0.634 10.387 ( 0.709 0.872 0.257) 1.153 10.397 ( 1.574 2.203 -1.657) 3.174 10.421 ( -1.143 -1.158 -2.049) 2.617 10.488 ( -0.791 -1.850 -0.067) 2.013 10.526 ( -1.596 -1.194 -1.339) 2.401 10.560 ( 1.028 -1.072 2.978) 3.328 10.726 ( 0.359 -1.974 0.622) 2.100 10.762 ( -0.370 1.031 -2.111) 2.378 10.805 ( -0.226 0.624 -0.443) 0.798 11.006 ( -0.311 0.241 0.336) 0.518 11.020 ( 0.115 0.615 0.547) 0.831 11.064 ( -0.199 -0.006 -0.104) 0.224 11.078 ( -0.663 1.940 -0.553) 2.124 11.123 ( 0.798 -0.237 1.113) 1.389 11.124 ( 0.978 0.499 0.202) 1.116 11.309 ( -2.022 1.047 4.713) 5.235 11.357 ( 0.731 -0.138 0.389) 0.840 11.397 ( 1.057 1.461 -1.544) 2.374 11.448 ( 0.275 -0.309 0.772) 0.876 11.495 ( -0.641 -1.473 -0.756) 1.775 11.567 ( -0.637 0.211 -1.750) 1.874 ======================= Grid point 26 (14/32) ======================= q-point: (-0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -5.556 5.264 11.400) 13.731 0.524 ( -8.023 6.374 4.493) 11.189 0.678 ( 3.204 4.001 2.025) 5.511 0.744 ( 1.897 3.742 0.338) 4.209 0.841 ( -3.941 2.102 0.158) 4.469 0.890 ( -1.309 0.267 -0.445) 1.408 0.919 ( -0.596 -1.118 0.460) 1.348 0.951 ( 3.545 2.055 2.194) 4.648 0.993 ( -0.868 3.194 -0.421) 3.336 1.045 ( -0.192 0.762 -2.246) 2.380 1.052 ( 2.993 -1.581 3.265) 4.703 1.095 ( -0.294 -0.375 0.796) 0.927 1.132 ( 0.574 0.346 -0.983) 1.190 1.140 ( 0.867 2.544 0.057) 2.688 1.194 ( -3.120 1.388 -1.953) 3.934 1.256 ( 0.733 0.912 0.945) 1.504 1.278 ( -0.072 -2.385 0.372) 2.415 1.308 ( -3.287 6.040 -1.395) 7.016 1.339 ( 0.247 1.005 -1.410) 1.749 1.404 ( 2.260 -0.015 0.372) 2.290 1.427 ( 2.234 -0.581 1.416) 2.708 1.464 ( 0.769 -1.747 0.113) 1.912 1.519 ( 0.033 0.614 -0.627) 0.879 1.558 ( 2.943 -1.916 0.932) 3.633 1.632 ( 1.887 0.393 0.997) 2.170 1.693 ( -2.697 -0.555 -1.235) 3.018 1.707 ( 1.400 2.800 1.370) 3.417 1.800 ( -4.511 3.987 -1.046) 6.111 1.849 ( 2.200 0.335 -0.631) 2.313 1.858 ( 0.404 2.168 -2.818) 3.578 1.891 ( -3.790 0.395 -0.345) 3.826 1.989 ( 1.009 1.409 -1.367) 2.207 1.990 ( -1.569 -2.512 -1.368) 3.263 2.055 ( 1.632 2.505 3.549) 4.640 2.149 ( -0.634 2.139 -0.085) 2.232 2.201 ( 5.486 -3.293 1.952) 6.689 2.278 ( -0.833 -4.505 0.976) 4.685 2.312 ( 0.353 -0.015 1.525) 1.566 2.408 ( 1.941 2.281 -2.351) 3.808 2.435 ( 2.678 0.682 0.093) 2.765 2.476 ( 0.181 3.466 0.871) 3.578 2.492 ( 0.973 1.514 -0.557) 1.884 2.525 ( -3.577 0.367 -0.228) 3.603 2.589 ( -1.095 2.697 -3.500) 4.552 2.619 ( -2.130 1.051 -3.270) 4.042 2.629 ( 2.433 2.006 -0.508) 3.195 2.641 ( -0.207 5.224 -0.695) 5.274 2.662 ( -0.043 1.838 0.634) 1.944 2.730 ( 0.192 -1.117 -1.671) 2.019 2.759 ( -1.605 -1.291 -0.755) 2.194 2.821 ( -0.725 -0.586 -0.417) 1.021 2.837 ( 2.304 -0.771 1.176) 2.700 2.912 ( -1.042 1.388 -0.493) 1.804 2.971 ( 0.468 2.752 -1.710) 3.274 3.002 ( 0.096 0.467 1.273) 1.359 3.019 ( -0.704 1.466 0.942) 1.879 3.139 ( 2.016 -1.184 2.621) 3.512 3.205 ( -0.467 -2.383 0.031) 2.429 3.223 ( -2.063 -2.490 -0.072) 3.234 3.269 ( 0.840 -5.706 -0.845) 5.829 3.328 ( -3.157 -1.140 0.153) 3.360 3.355 ( -1.780 1.790 0.689) 2.616 3.394 ( 3.122 -1.671 0.736) 3.617 3.505 ( 2.907 -1.052 -2.036) 3.702 3.511 ( 2.915 0.760 -1.720) 3.469 3.554 ( 1.840 2.210 0.419) 2.906 3.582 ( -1.962 -1.156 -2.537) 3.409 3.630 ( 0.516 -1.657 -3.325) 3.750 3.702 ( -3.798 -3.093 1.589) 5.150 3.764 ( -1.586 -1.210 0.703) 2.116 3.817 ( -0.645 -1.203 1.718) 2.195 3.863 ( 0.091 -1.541 -1.061) 1.873 3.924 ( -0.507 2.141 -2.071) 3.022 3.975 ( -1.604 -2.646 -0.641) 3.159 4.080 ( 0.112 -2.116 1.305) 2.489 4.113 ( 3.561 -1.512 2.295) 4.498 4.158 ( 1.927 1.740 -2.737) 3.773 4.214 ( 0.635 0.324 -0.132) 0.725 4.254 ( -2.776 -2.282 0.817) 3.685 4.348 ( 0.283 -5.474 -0.409) 5.497 4.413 ( 0.041 0.051 -1.905) 1.906 4.480 ( 2.128 -4.962 -2.044) 5.773 4.563 ( 0.295 3.458 2.608) 4.341 4.581 ( -0.842 -4.676 0.845) 4.825 4.705 ( -0.284 2.396 -0.782) 2.536 4.712 ( 1.525 3.612 -0.099) 3.922 4.737 ( 0.023 1.141 -0.980) 1.504 4.838 ( -1.767 0.356 -1.468) 2.325 4.865 ( 0.037 1.960 1.143) 2.270 4.909 ( 0.217 0.423 -0.665) 0.818 4.963 ( 1.959 8.424 -2.078) 8.895 5.027 ( -1.342 -0.108 -1.037) 1.699 5.102 ( -0.148 2.301 -0.362) 2.334 5.129 ( -0.124 0.681 1.215) 1.399 5.155 ( -0.800 -0.214 -1.776) 1.960 5.199 ( 0.839 1.346 -0.084) 1.588 5.265 ( -0.154 -1.096 2.389) 2.633 5.383 ( 0.476 0.248 -0.545) 0.764 5.414 ( -0.885 -0.794 1.339) 1.791 5.443 ( 1.450 2.377 0.424) 2.816 5.575 ( -1.352 5.524 -0.858) 5.751 5.604 ( 2.813 5.273 -2.466) 6.465 5.698 ( -0.981 -1.666 -0.327) 1.961 5.705 ( -0.793 -0.208 0.012) 0.820 5.881 ( 1.876 -2.014 0.467) 2.792 5.990 ( 0.579 -7.757 -1.091) 7.855 6.467 ( 0.158 0.459 0.868) 0.994 6.526 ( -0.017 0.774 -0.567) 0.959 6.661 ( 0.433 -0.386 0.139) 0.597 6.689 ( 0.433 -0.657 -0.319) 0.849 6.942 ( 0.319 3.500 0.104) 3.516 6.989 ( -0.728 4.732 -1.431) 4.997 7.786 ( -3.543 -1.492 -0.721) 3.911 7.807 ( -1.169 0.305 1.720) 2.101 7.867 ( -1.487 -2.488 -0.673) 2.976 7.932 ( -0.719 -5.584 -1.139) 5.744 7.962 ( 0.974 -4.758 2.372) 5.405 7.980 ( 1.423 1.510 0.471) 2.128 8.024 ( -3.584 -1.066 -0.198) 3.745 8.235 ( 5.408 1.616 -3.125) 6.451 8.418 ( -0.528 -4.755 -0.749) 4.843 8.428 ( -0.547 -2.535 -1.750) 3.128 8.564 ( 0.015 -1.232 1.105) 1.655 8.678 ( -0.970 -0.761 -0.666) 1.402 8.763 ( 0.383 3.054 -0.137) 3.081 8.871 ( -2.692 -0.468 -0.533) 2.784 8.932 ( 2.436 3.201 -4.456) 6.003 9.039 ( -2.227 -4.277 -5.892) 7.614 9.135 ( 0.544 2.493 1.554) 2.987 9.295 ( -0.048 0.120 -2.326) 2.329 9.435 ( 0.455 -0.656 5.674) 5.729 9.529 ( -1.148 -1.123 2.644) 3.094 9.603 ( -0.397 -1.037 2.294) 2.548 9.681 ( 3.042 -0.721 1.209) 3.352 9.721 ( -0.214 -1.053 -0.861) 1.377 9.766 ( 0.243 1.197 -0.697) 1.406 9.814 ( -1.862 1.553 -1.390) 2.795 9.865 ( -0.091 -1.345 -1.156) 1.775 9.892 ( 0.011 -1.039 -0.895) 1.372 9.946 ( -0.256 2.301 -1.825) 2.948 9.972 ( 0.727 -1.355 -0.540) 1.630 10.025 ( -0.464 2.900 -2.725) 4.006 10.069 ( 0.009 -0.294 -0.612) 0.679 10.097 ( -0.034 -1.199 -1.744) 2.117 10.226 ( -0.042 -0.190 2.299) 2.308 10.307 ( -0.258 0.676 0.000) 0.723 10.329 ( 0.909 -2.059 0.809) 2.392 10.376 ( -1.252 1.498 -0.523) 2.021 10.384 ( -1.311 0.759 -2.029) 2.531 10.448 ( 1.653 0.708 -1.217) 2.171 10.473 ( -0.133 -2.395 -0.432) 2.437 10.502 ( 0.103 -1.601 -1.237) 2.026 10.591 ( 0.732 -0.613 2.375) 2.559 10.726 ( -0.368 -1.599 1.371) 2.138 10.775 ( 1.271 0.784 -1.521) 2.132 10.801 ( 0.155 0.264 -1.124) 1.165 11.003 ( 0.010 1.003 0.460) 1.104 11.030 ( 0.668 0.770 0.561) 1.164 11.060 ( -0.185 -0.183 -0.607) 0.660 11.075 ( 0.480 1.373 -0.273) 1.480 11.108 ( -1.672 -0.129 0.752) 1.838 11.130 ( -0.714 0.454 0.548) 1.008 11.296 ( 0.813 1.229 3.394) 3.700 11.371 ( 0.399 -0.290 1.569) 1.645 11.407 ( -0.375 2.211 -0.942) 2.433 11.447 ( -0.278 -0.666 0.621) 0.952 11.493 ( 0.305 -1.314 -0.793) 1.565 11.560 ( 0.463 0.085 -2.013) 2.067 ======================= Grid point 27 (15/32) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 2.931 8.811 8.333) 12.477 0.731 ( 0.330 0.223 2.802) 2.830 0.802 ( -0.791 3.124 0.728) 3.304 0.838 ( -1.066 0.267 -0.870) 1.401 0.858 ( 0.649 3.756 -0.079) 3.813 0.891 ( -0.401 1.805 0.536) 1.925 0.895 ( 0.533 1.995 2.195) 3.014 0.999 ( 0.491 0.895 -1.334) 1.680 1.038 ( -1.264 1.843 -2.375) 3.262 1.069 ( -0.531 3.548 -0.040) 3.587 1.102 ( 2.584 4.566 -1.276) 5.399 1.119 ( 1.754 1.564 0.046) 2.351 1.146 ( -1.478 0.731 -0.716) 1.797 1.228 ( -0.556 -0.682 2.676) 2.817 1.231 ( -1.297 1.897 0.099) 2.301 1.254 ( -0.649 -3.123 1.655) 3.593 1.278 ( 2.868 -0.211 0.159) 2.880 1.318 ( -1.611 0.606 1.645) 2.381 1.354 ( -1.525 0.978 -0.140) 1.817 1.375 ( 0.807 -3.094 -2.978) 4.369 1.438 ( -0.073 -1.097 -0.258) 1.130 1.498 ( -2.653 0.180 0.182) 2.666 1.529 ( 1.567 4.307 2.111) 5.046 1.565 ( -4.351 0.713 0.606) 4.450 1.593 ( 1.790 0.820 2.812) 3.433 1.680 ( 1.141 -3.406 -1.185) 3.783 1.717 ( -1.671 -0.549 -0.328) 1.790 1.732 ( 4.852 0.928 -1.608) 5.195 1.812 ( -4.016 0.385 1.497) 4.303 1.913 ( 2.969 3.072 1.919) 4.683 1.934 ( 1.491 -3.797 -1.473) 4.337 1.970 ( 0.059 0.655 -2.188) 2.285 2.003 ( 1.193 -1.476 -1.180) 2.235 2.044 ( -1.744 -2.284 1.024) 3.050 2.130 ( -1.184 -0.604 3.595) 3.833 2.178 ( -0.152 0.308 2.054) 2.083 2.241 ( 0.712 2.635 1.796) 3.267 2.339 ( -1.283 -0.874 -2.304) 2.779 2.419 ( -1.630 2.215 -3.184) 4.208 2.470 ( 0.564 3.070 -0.703) 3.200 2.507 ( -0.427 0.117 -2.356) 2.397 2.531 ( 0.776 1.011 -1.158) 1.722 2.542 ( -0.171 -0.418 -1.293) 1.369 2.567 ( 0.538 -1.794 -0.418) 1.919 2.590 ( -0.718 -0.329 1.638) 1.819 2.645 ( -1.674 1.965 -1.805) 3.149 2.698 ( -0.711 1.552 0.633) 1.821 2.717 ( 1.480 0.480 0.406) 1.608 2.733 ( 0.289 -0.108 0.426) 0.526 2.795 ( -0.458 -0.819 1.094) 1.441 2.822 ( 1.706 -2.305 -0.929) 3.014 2.840 ( 1.387 -3.475 -0.412) 3.764 2.919 ( -0.415 0.237 -0.562) 0.738 2.985 ( 1.574 1.607 -0.850) 2.405 3.053 ( 0.523 -2.073 0.644) 2.233 3.080 ( 0.168 -3.151 0.868) 3.273 3.083 ( -3.031 3.457 1.231) 4.759 3.159 ( -1.804 1.791 -0.675) 2.630 3.226 ( 2.232 2.121 -0.730) 3.165 3.260 ( 2.476 0.349 -1.235) 2.789 3.312 ( -1.344 1.268 1.236) 2.223 3.345 ( 1.177 3.550 0.019) 3.740 3.421 ( 0.347 -1.255 1.590) 2.055 3.483 ( -1.866 -3.334 -0.893) 3.924 3.496 ( -2.440 -0.801 -0.889) 2.717 3.540 ( -1.925 -0.070 -1.976) 2.760 3.550 ( 3.357 -6.975 -1.054) 7.813 3.602 ( -1.448 -2.415 0.779) 2.922 3.652 ( 1.906 -0.418 -1.541) 2.486 3.740 ( 1.445 -1.106 -0.324) 1.849 3.799 ( 0.981 0.664 0.331) 1.230 3.831 ( -0.198 0.482 -0.771) 0.931 3.857 ( -2.053 -0.078 0.697) 2.169 3.963 ( -1.348 -1.957 1.349) 2.732 3.997 ( 0.942 -0.339 -1.995) 2.232 4.085 ( 0.127 -2.299 -0.262) 2.317 4.169 ( -1.441 -1.475 -0.406) 2.102 4.193 ( 0.217 1.555 0.177) 1.580 4.218 ( 1.101 -2.070 -0.160) 2.350 4.272 ( 1.164 -4.629 -0.667) 4.819 4.342 ( 0.637 -2.899 -1.194) 3.200 4.390 ( -1.033 -5.616 -2.191) 6.116 4.503 ( 0.857 -3.765 0.527) 3.897 4.547 ( -0.444 -3.721 0.250) 3.756 4.765 ( -0.801 1.616 0.861) 1.999 4.790 ( 1.698 1.543 1.234) 2.605 4.828 ( -1.102 5.783 1.036) 5.978 4.867 ( 0.273 7.652 -0.356) 7.665 4.929 ( -0.908 3.130 -1.669) 3.662 5.002 ( -0.557 1.638 -1.576) 2.340 5.020 ( 0.329 6.680 0.567) 6.712 5.089 ( 0.531 0.271 1.056) 1.212 5.176 ( 0.158 1.502 -1.601) 2.201 5.194 ( -0.930 0.025 -0.861) 1.268 5.200 ( -0.562 5.671 -1.714) 5.951 5.219 ( 0.482 0.058 -0.385) 0.619 5.302 ( 3.372 1.507 1.932) 4.168 5.328 ( -3.280 -0.615 3.015) 4.498 5.413 ( 0.685 0.418 0.402) 0.897 5.447 ( 0.246 0.389 -0.816) 0.937 5.568 ( -0.126 -3.283 0.263) 3.295 5.587 ( -0.040 -7.770 0.196) 7.773 5.673 ( -0.063 0.865 0.479) 0.991 5.729 ( 0.118 0.729 -0.671) 0.997 5.826 ( -0.101 -4.002 -0.223) 4.010 5.909 ( 0.312 -3.518 -3.445) 4.934 6.437 ( -0.073 -2.074 0.689) 2.187 6.491 ( -0.124 -3.637 -0.779) 3.721 6.673 ( 0.170 0.742 0.270) 0.807 6.695 ( 0.044 0.421 -0.264) 0.498 7.044 ( -1.236 3.045 -1.146) 3.481 7.051 ( 1.302 2.791 -1.033) 3.248 7.691 ( -1.283 1.586 1.301) 2.420 7.738 ( -0.229 -0.465 -0.136) 0.536 7.826 ( 0.842 0.848 1.740) 2.111 7.834 ( -0.726 -4.426 0.540) 4.518 7.871 ( 0.847 -5.422 -0.550) 5.515 7.936 ( -0.060 -1.643 -0.624) 1.759 8.100 ( 0.250 5.618 2.269) 6.064 8.299 ( 0.179 -2.794 -1.437) 3.147 8.347 ( 0.009 -1.198 1.159) 1.666 8.443 ( 0.168 -0.313 -1.718) 1.755 8.538 ( -0.331 -0.378 -0.065) 0.507 8.618 ( -0.330 -1.458 -1.147) 1.885 8.808 ( -0.795 1.609 -1.612) 2.412 8.850 ( 0.471 -0.192 -0.860) 0.999 8.964 ( 0.337 -1.467 -0.197) 1.518 8.978 ( -0.071 -1.239 -1.445) 1.905 9.202 ( -0.235 4.286 0.764) 4.360 9.325 ( 0.045 2.404 -1.147) 2.664 9.411 ( -0.167 -1.837 3.810) 4.233 9.480 ( 0.515 -3.489 1.173) 3.717 9.574 ( -1.127 1.294 3.466) 3.867 9.697 ( -1.985 -3.190 -0.085) 3.758 9.715 ( 0.564 -0.075 0.623) 0.844 9.760 ( 2.870 -1.880 0.685) 3.499 9.806 ( -1.763 1.179 -2.257) 3.097 9.850 ( -0.186 -0.192 -1.386) 1.412 9.906 ( 1.802 1.104 0.561) 2.187 9.955 ( 0.162 -0.734 0.206) 0.780 9.992 ( 0.198 2.156 -3.128) 3.805 10.049 ( -1.463 1.170 -1.671) 2.510 10.054 ( -0.029 -0.539 -1.984) 2.056 10.096 ( 1.004 -0.114 -1.540) 1.842 10.243 ( 0.343 0.930 1.560) 1.848 10.268 ( -0.509 -1.946 -0.012) 2.011 10.324 ( 1.354 -2.259 -0.221) 2.643 10.341 ( 0.525 1.022 0.498) 1.252 10.373 ( -1.015 -2.626 0.704) 2.902 10.434 ( -0.551 -0.422 -1.876) 2.001 10.474 ( 0.718 0.570 0.043) 0.918 10.508 ( 0.041 0.502 -1.859) 1.926 10.584 ( -0.853 0.435 0.823) 1.262 10.668 ( -0.111 -2.679 0.150) 2.686 10.815 ( -0.432 1.077 -1.035) 1.555 10.823 ( 0.506 0.936 -1.127) 1.550 11.032 ( -0.362 1.183 0.171) 1.250 11.042 ( -0.357 0.732 0.779) 1.127 11.071 ( 0.118 0.316 1.181) 1.228 11.081 ( 0.558 -0.101 1.061) 1.203 11.122 ( 0.287 1.159 -0.587) 1.331 11.136 ( -0.082 0.945 -0.235) 0.978 11.345 ( 0.904 1.346 0.708) 1.769 11.364 ( -0.983 0.811 2.152) 2.501 11.403 ( -0.792 -0.718 -0.284) 1.106 11.423 ( 0.183 -0.575 0.152) 0.623 11.494 ( -0.033 -0.048 -0.790) 0.792 11.542 ( 0.475 -2.369 -1.795) 3.010 ======================= Grid point 28 (16/32) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -3.791 2.517 1.787) 4.888 0.715 ( 0.589 8.737 6.808) 11.092 0.796 ( 1.117 5.127 1.226) 5.389 0.823 ( -0.699 -1.723 -0.818) 2.031 0.854 ( 2.610 3.457 0.783) 4.402 0.885 ( -0.707 1.942 0.033) 2.067 0.921 ( 0.013 1.288 2.588) 2.891 0.969 ( -4.237 1.057 0.374) 4.383 0.995 ( 2.069 8.271 -0.961) 8.580 1.070 ( -3.067 -0.688 2.375) 3.939 1.094 ( 0.341 2.449 -0.544) 2.532 1.111 ( -0.859 0.834 0.064) 1.199 1.124 ( 1.264 1.324 0.009) 1.831 1.194 ( -1.879 0.042 -1.800) 2.602 1.217 ( -1.999 -0.961 0.686) 2.322 1.241 ( -2.164 -1.687 1.490) 3.122 1.297 ( 0.041 2.945 0.280) 2.959 1.308 ( 1.199 -2.383 0.750) 2.771 1.335 ( 0.091 -1.299 -0.484) 1.389 1.381 ( -1.807 -1.821 0.630) 2.642 1.432 ( -2.027 2.739 -1.918) 3.910 1.477 ( 4.260 0.345 0.537) 4.308 1.520 ( 1.443 -0.239 0.041) 1.463 1.575 ( -0.771 -3.971 3.360) 5.259 1.592 ( -0.671 0.748 -0.837) 1.308 1.662 ( -0.536 -1.135 -1.314) 1.818 1.730 ( 0.060 0.277 -0.952) 0.994 1.752 ( 2.507 -0.032 0.276) 2.523 1.879 ( 4.897 1.205 0.507) 5.069 1.945 ( -3.674 -0.228 -2.672) 4.549 1.969 ( 0.034 2.894 -0.894) 3.029 1.993 ( -1.225 0.154 -2.655) 2.928 2.041 ( 4.593 3.572 0.925) 5.891 2.082 ( 3.785 -0.670 2.890) 4.809 2.119 ( 1.483 2.053 3.057) 3.970 2.187 ( 1.506 0.011 2.658) 3.055 2.242 ( -0.755 -0.428 1.311) 1.572 2.325 ( -2.542 2.145 -1.376) 3.600 2.379 ( 0.681 -1.411 0.021) 1.566 2.414 ( 0.428 2.260 -3.206) 3.946 2.485 ( -3.086 2.417 -0.074) 3.921 2.539 ( -1.424 -6.010 -1.894) 6.460 2.554 ( 1.964 -3.349 -2.066) 4.398 2.580 ( 0.266 1.020 -0.717) 1.275 2.614 ( 1.228 0.997 -0.355) 1.621 2.654 ( -1.112 0.085 -0.274) 1.148 2.678 ( -0.452 -1.092 -1.387) 1.822 2.709 ( -0.079 0.194 0.118) 0.240 2.717 ( 0.054 -1.723 0.397) 1.769 2.774 ( -0.197 2.946 -0.080) 2.954 2.844 ( -2.391 1.395 -0.051) 2.769 2.859 ( 2.737 -0.666 0.452) 2.853 2.918 ( -2.019 1.359 0.841) 2.574 2.980 ( -0.915 -2.452 -1.388) 2.963 3.032 ( -0.389 1.264 2.280) 2.636 3.069 ( 1.273 -0.178 0.042) 1.286 3.103 ( -0.450 5.193 0.559) 5.243 3.141 ( 0.575 -2.276 -0.743) 2.462 3.224 ( -1.345 -3.395 0.124) 3.654 3.237 ( -1.598 2.519 0.534) 3.031 3.262 ( -1.726 -1.484 -0.187) 2.284 3.342 ( -4.005 -3.425 1.245) 5.415 3.430 ( -0.592 1.045 -1.274) 1.751 3.434 ( -0.347 -2.097 -0.320) 2.150 3.495 ( 1.792 -0.787 -0.963) 2.181 3.520 ( 1.936 0.338 -2.020) 2.818 3.559 ( -0.092 -2.416 0.748) 2.531 3.623 ( 0.339 -1.199 -0.139) 1.253 3.721 ( 2.578 -1.030 -0.995) 2.949 3.748 ( -1.967 -0.737 -1.585) 2.632 3.807 ( -0.500 -0.016 0.747) 0.899 3.835 ( 0.903 -2.111 -2.275) 3.232 3.851 ( 1.928 0.926 0.919) 2.328 3.943 ( 0.443 -2.946 0.753) 3.072 4.023 ( 0.181 -1.333 -1.111) 1.744 4.090 ( 0.218 -4.276 -0.118) 4.283 4.122 ( -0.807 2.319 1.158) 2.715 4.204 ( -0.832 -1.829 -0.434) 2.056 4.227 ( 0.458 0.172 -0.886) 1.012 4.265 ( -1.801 -3.477 0.131) 3.918 4.362 ( 0.661 -3.532 -0.988) 3.727 4.383 ( 0.584 -3.474 -2.807) 4.504 4.500 ( -0.929 -3.102 1.567) 3.597 4.539 ( -0.087 -3.710 0.324) 3.725 4.757 ( 0.665 2.975 0.634) 3.114 4.806 ( -0.706 4.857 0.148) 4.910 4.836 ( 1.153 2.730 1.713) 3.424 4.856 ( -0.687 4.704 -0.328) 4.765 4.919 ( 0.349 2.228 -1.999) 3.014 5.003 ( 0.646 5.830 -0.293) 5.873 5.045 ( 0.912 2.054 -0.663) 2.343 5.125 ( -2.293 -0.219 -0.713) 2.411 5.134 ( 1.657 6.048 -1.019) 6.353 5.164 ( -0.518 -2.690 -0.302) 2.756 5.175 ( -1.297 5.707 -0.727) 5.897 5.211 ( -0.810 1.493 0.668) 1.825 5.284 ( -1.273 0.404 2.262) 2.627 5.371 ( 1.280 -0.559 2.532) 2.892 5.395 ( 0.635 -0.055 -0.566) 0.853 5.482 ( 0.480 0.962 0.110) 1.081 5.593 ( 1.267 -4.932 0.035) 5.092 5.597 ( 0.699 -4.684 -0.251) 4.742 5.666 ( -0.192 1.372 0.471) 1.463 5.729 ( -0.084 -0.011 -0.757) 0.762 5.824 ( -0.028 -4.127 -0.414) 4.148 5.870 ( -2.361 -1.613 -2.090) 3.542 6.438 ( 0.066 -2.106 0.585) 2.186 6.491 ( 0.186 -3.724 -0.824) 3.819 6.667 ( -0.471 1.155 0.478) 1.336 6.693 ( -0.151 0.520 -0.254) 0.598 7.031 ( -0.021 3.963 -0.429) 3.987 7.078 ( 0.831 2.239 -1.486) 2.812 7.733 ( 3.554 -0.661 0.195) 3.620 7.775 ( 2.931 -1.221 0.051) 3.176 7.808 ( -1.281 -3.276 -0.133) 3.520 7.860 ( 1.443 -1.640 2.724) 3.492 7.873 ( -1.126 -2.754 -0.155) 2.979 7.965 ( 1.549 -2.194 0.369) 2.711 8.096 ( -0.169 5.025 0.701) 5.077 8.239 ( -3.754 -0.811 -1.731) 4.213 8.319 ( -1.468 -2.375 0.888) 2.930 8.431 ( -0.858 -1.598 -1.639) 2.445 8.543 ( 0.907 1.206 0.368) 1.553 8.648 ( 1.371 -1.514 -1.256) 2.398 8.802 ( 0.471 1.929 -0.371) 2.020 8.857 ( 1.025 -1.282 -1.681) 2.350 8.933 ( -2.601 -0.889 -0.812) 2.867 8.976 ( -0.119 -3.446 -1.138) 3.631 9.201 ( 0.169 4.960 1.343) 5.141 9.337 ( 0.700 2.380 -1.087) 2.709 9.411 ( -0.069 -1.468 3.711) 3.991 9.477 ( -0.808 -3.735 0.538) 3.859 9.569 ( 0.878 0.233 3.616) 3.729 9.634 ( -2.131 -2.775 1.098) 3.667 9.732 ( -0.336 0.798 0.177) 0.884 9.786 ( 0.382 1.220 -0.242) 1.301 9.822 ( 1.918 -1.678 -1.187) 2.811 9.851 ( 0.273 -0.679 -1.677) 1.830 9.916 ( -0.967 0.786 -0.541) 1.359 9.935 ( -1.188 -0.492 -0.237) 1.308 9.996 ( 0.273 2.891 -2.671) 3.945 10.043 ( 0.765 0.322 -0.265) 0.871 10.066 ( 0.744 -1.011 -1.751) 2.155 10.110 ( 0.206 -0.133 -1.790) 1.807 10.229 ( -0.887 0.382 0.915) 1.331 10.285 ( 1.261 -0.685 -0.127) 1.441 10.331 ( -1.466 -0.062 0.209) 1.482 10.361 ( 0.199 -0.908 -0.212) 0.953 10.385 ( 3.040 -1.233 0.455) 3.312 10.415 ( -1.071 -1.432 -1.562) 2.374 10.478 ( -0.404 1.003 -0.819) 1.356 10.509 ( -0.107 -0.816 -0.792) 1.142 10.563 ( -0.312 1.635 1.810) 2.459 10.677 ( 0.696 -2.628 0.759) 2.823 10.788 ( -0.899 1.346 -2.071) 2.628 10.816 ( -0.965 0.302 -1.234) 1.595 11.023 ( -0.101 1.273 0.473) 1.362 11.043 ( 0.263 1.083 0.881) 1.420 11.064 ( -0.402 0.169 0.754) 0.871 11.091 ( -0.178 -0.457 1.314) 1.402 11.129 ( 0.248 0.821 -0.495) 0.990 11.143 ( 0.438 0.761 -0.040) 0.879 11.338 ( -1.102 1.301 1.534) 2.293 11.364 ( 0.634 1.063 0.745) 1.444 11.406 ( 0.863 -0.906 -0.252) 1.276 11.441 ( 1.346 -0.650 0.026) 1.495 11.476 ( -1.387 0.121 -0.969) 1.697 11.546 ( -0.090 -1.907 -1.478) 2.414 ======================= Grid point 29 (17/32) ======================= q-point: (-0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -1.847 8.769 3.430) 9.595 0.728 ( 0.580 7.874 5.119) 9.409 0.787 ( 0.855 9.942 1.050) 10.034 0.827 ( -0.440 -4.230 0.310) 4.264 0.864 ( -0.262 0.608 -0.663) 0.936 0.891 ( -1.079 0.818 -0.128) 1.360 0.904 ( -1.237 0.419 2.222) 2.578 0.974 ( 5.004 2.035 0.695) 5.446 1.015 ( -1.396 0.317 -1.286) 1.924 1.068 ( 1.135 2.298 -1.408) 2.924 1.084 ( -0.549 2.429 0.207) 2.499 1.101 ( 0.105 2.909 1.458) 3.256 1.159 ( -0.060 -0.703 -0.761) 1.037 1.190 ( 3.242 2.321 0.582) 4.030 1.210 ( 1.980 2.330 2.858) 4.185 1.228 ( 1.348 -1.842 -0.539) 2.345 1.283 ( -1.419 -1.194 0.375) 1.892 1.326 ( 1.261 -3.817 -0.641) 4.071 1.346 ( 0.143 1.120 0.400) 1.198 1.362 ( 0.019 -1.579 1.845) 2.429 1.468 ( 3.207 1.011 0.163) 3.367 1.516 ( 0.043 0.964 2.721) 2.888 1.533 ( -0.088 -0.428 0.361) 0.567 1.541 ( -1.942 1.354 -3.229) 4.004 1.608 ( 1.598 -1.988 1.003) 2.741 1.657 ( 0.164 -2.131 -0.734) 2.260 1.708 ( -3.252 -1.251 -0.503) 3.520 1.793 ( -1.397 -2.003 1.111) 2.683 1.823 ( -2.132 0.388 -1.340) 2.548 1.933 ( -0.261 2.134 -2.134) 3.029 1.945 ( -0.808 2.314 -2.220) 3.307 1.983 ( -1.490 2.233 -1.343) 3.001 2.056 ( 0.010 -1.490 2.880) 3.243 2.086 ( -6.673 5.830 0.415) 8.870 2.158 ( 2.736 2.060 2.408) 4.187 2.175 ( -2.564 -2.494 2.325) 4.266 2.233 ( -0.744 1.537 2.005) 2.634 2.357 ( 0.235 2.895 -0.145) 2.909 2.385 ( 3.825 -0.987 -1.116) 4.105 2.447 ( 2.841 0.168 -0.922) 2.992 2.470 ( 1.377 -1.467 -3.075) 3.675 2.511 ( -2.001 -1.135 0.121) 2.303 2.562 ( -1.278 -1.991 -2.677) 3.572 2.577 ( -0.658 0.121 -0.566) 0.877 2.619 ( 3.282 -1.617 -0.528) 3.697 2.657 ( 1.594 -0.704 0.956) 1.987 2.698 ( 0.948 -0.489 -1.226) 1.625 2.711 ( -0.647 -0.405 -0.478) 0.900 2.729 ( -3.201 3.028 -0.737) 4.468 2.773 ( 0.719 1.868 1.451) 2.472 2.800 ( 0.078 1.112 -0.611) 1.271 2.836 ( -1.433 0.356 -1.062) 1.819 2.929 ( 2.601 -2.301 1.488) 3.779 2.948 ( -0.774 1.195 -0.317) 1.458 3.050 ( -0.998 0.993 1.013) 1.735 3.075 ( -0.190 -1.406 0.182) 1.430 3.126 ( 2.015 3.480 0.903) 4.122 3.173 ( 1.297 -0.855 -0.143) 1.560 3.181 ( 1.259 -0.578 -0.783) 1.591 3.198 ( -1.849 -0.673 -0.077) 1.970 3.277 ( 1.812 -1.925 0.729) 2.742 3.326 ( 2.654 -2.809 -0.474) 3.893 3.428 ( -0.326 0.175 0.125) 0.390 3.473 ( 3.240 -3.610 -0.465) 4.873 3.491 ( -0.982 -0.886 -1.504) 2.003 3.529 ( 0.312 -2.487 -0.054) 2.507 3.586 ( -1.954 1.315 0.667) 2.448 3.631 ( 2.429 1.486 -0.832) 2.967 3.661 ( -4.163 0.461 -1.660) 4.506 3.735 ( -1.173 -2.262 -1.860) 3.155 3.794 ( -0.623 0.083 1.171) 1.329 3.833 ( -0.138 -1.079 -0.784) 1.341 3.899 ( 0.024 -2.394 -0.316) 2.415 3.964 ( 0.613 -0.751 -0.221) 0.994 4.007 ( -0.783 -2.361 0.255) 2.501 4.085 ( -0.432 -4.568 -0.757) 4.650 4.134 ( 1.653 0.387 1.485) 2.256 4.193 ( 0.456 -0.730 0.125) 0.870 4.233 ( -1.305 -0.348 -1.182) 1.795 4.242 ( 1.258 -1.917 -0.989) 2.497 4.355 ( -1.088 -4.381 -1.414) 4.730 4.398 ( 0.616 -2.746 -1.876) 3.382 4.485 ( -0.028 -3.027 1.049) 3.204 4.546 ( 0.494 -3.550 0.640) 3.641 4.765 ( -0.394 2.100 0.786) 2.276 4.793 ( -0.756 3.504 0.122) 3.587 4.842 ( 0.739 5.387 0.761) 5.490 4.852 ( -0.234 4.920 0.315) 4.935 4.930 ( 0.563 3.185 -1.592) 3.605 5.022 ( 0.227 8.060 0.786) 8.101 5.034 ( -1.226 -1.080 -2.057) 2.627 5.106 ( -0.791 -1.479 0.299) 1.703 5.157 ( 1.409 5.657 -1.415) 5.999 5.159 ( 1.208 2.993 -0.559) 3.275 5.193 ( 1.730 0.277 -0.336) 1.784 5.207 ( 0.293 2.849 0.188) 2.871 5.260 ( -0.492 0.818 2.004) 2.220 5.364 ( 0.028 -2.161 1.639) 2.713 5.411 ( -1.555 0.384 0.907) 1.841 5.474 ( -0.709 0.410 -0.283) 0.866 5.590 ( -1.008 -4.591 -0.069) 4.701 5.603 ( -0.825 -4.572 -0.006) 4.645 5.666 ( 0.226 1.380 0.436) 1.464 5.728 ( 0.049 0.074 -0.809) 0.814 5.826 ( 0.151 -4.199 -0.327) 4.214 5.866 ( 2.303 -1.392 -2.147) 3.443 6.439 ( -0.051 -2.211 0.551) 2.279 6.493 ( 0.012 -3.737 -0.746) 3.811 6.665 ( 0.268 1.261 0.415) 1.355 6.692 ( 0.133 0.515 -0.259) 0.592 7.034 ( 0.322 3.829 -0.406) 3.864 7.075 ( -1.010 2.535 -1.454) 3.092 7.749 ( -2.368 -1.443 0.397) 2.801 7.799 ( -3.181 -2.847 0.142) 4.272 7.818 ( 0.705 -3.492 0.524) 3.600 7.820 ( 0.153 -0.774 0.340) 0.859 7.876 ( -0.548 -2.284 1.334) 2.702 7.961 ( -1.454 -2.376 0.538) 2.837 8.092 ( -0.233 5.364 0.418) 5.385 8.238 ( 3.735 -1.205 -1.677) 4.267 8.318 ( 1.371 -1.558 0.950) 2.283 8.430 ( 0.858 -1.620 -1.705) 2.504 8.547 ( -0.567 0.742 0.217) 0.959 8.653 ( -1.012 -1.863 -0.936) 2.318 8.816 ( 0.607 1.554 -0.500) 1.742 8.855 ( -1.582 -0.918 -0.917) 2.046 8.931 ( 2.450 -0.928 -0.709) 2.714 8.971 ( 0.224 -2.217 -1.914) 2.938 9.205 ( -0.037 4.083 1.346) 4.300 9.337 ( -0.651 2.524 -0.775) 2.719 9.412 ( -0.129 -2.086 3.494) 4.071 9.467 ( 0.240 -3.331 0.508) 3.378 9.587 ( -0.269 0.274 4.535) 4.551 9.646 ( 3.349 -2.321 0.547) 4.111 9.716 ( -0.548 0.220 -0.041) 0.592 9.784 ( -1.841 -0.964 -0.771) 2.217 9.844 ( 0.878 0.783 0.064) 1.178 9.852 ( -0.735 1.479 -2.064) 2.643 9.875 ( -1.052 -0.126 -1.057) 1.496 9.938 ( 0.973 -1.426 -0.532) 1.807 9.997 ( -0.173 2.369 -2.444) 3.408 10.054 ( 0.058 -0.342 -0.150) 0.378 10.077 ( 0.652 -0.596 -1.340) 1.605 10.094 ( -1.597 0.900 -2.539) 3.132 10.223 ( 0.524 -0.062 1.377) 1.475 10.296 ( -1.415 -1.165 0.211) 1.845 10.312 ( 1.013 -1.729 -0.627) 2.100 10.341 ( -1.483 0.785 -0.867) 1.889 10.396 ( -0.795 -1.910 1.097) 2.342 10.444 ( 1.437 -1.566 0.270) 2.142 10.458 ( -0.958 1.774 -1.329) 2.415 10.499 ( 0.495 1.019 -2.201) 2.475 10.585 ( 0.892 0.408 2.052) 2.274 10.680 ( -0.667 -2.628 1.028) 2.900 10.794 ( 1.325 0.890 -1.817) 2.419 10.808 ( 0.768 0.301 -1.591) 1.792 11.028 ( 0.392 1.239 0.619) 1.439 11.053 ( 0.249 0.139 0.421) 0.508 11.056 ( -0.111 0.953 1.228) 1.559 11.083 ( -0.384 -0.275 1.079) 1.177 11.126 ( -0.453 1.169 -0.525) 1.359 11.143 ( -0.375 0.593 -0.048) 0.704 11.329 ( 0.271 1.728 0.915) 1.974 11.371 ( 0.042 0.520 1.112) 1.228 11.419 ( -0.049 -1.448 1.053) 1.791 11.439 ( -1.583 -0.041 -0.724) 1.741 11.477 ( 1.552 0.071 -0.885) 1.788 11.538 ( -0.232 -1.864 -1.784) 2.591 ======================= Grid point 30 (18/32) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 1.819 -4.144 0.272) 4.534 0.733 ( 1.819 4.144 0.272) 4.534 0.837 ( -0.532 -2.128 0.804) 2.336 0.837 ( -0.532 2.128 0.804) 2.336 0.876 ( 0.033 -1.374 1.882) 2.330 0.876 ( 0.033 1.374 1.882) 2.330 0.995 ( -0.039 -4.240 -0.913) 4.337 0.995 ( -0.039 4.240 -0.913) 4.337 1.064 ( -0.338 -5.904 1.557) 6.115 1.064 ( -0.338 5.904 1.557) 6.115 1.148 ( 0.002 -0.868 -0.125) 0.877 1.148 ( 0.002 0.868 -0.125) 0.877 1.166 ( -0.701 -1.200 0.166) 1.400 1.166 ( -0.701 1.200 0.166) 1.400 1.247 ( 1.133 -2.784 0.064) 3.006 1.247 ( 1.133 2.784 0.064) 3.006 1.311 ( -1.986 -1.379 -1.063) 2.641 1.311 ( -1.986 1.379 -1.063) 2.641 1.339 ( 2.118 -3.005 1.505) 3.972 1.339 ( 2.118 3.005 1.505) 3.972 1.482 ( -1.062 -2.670 2.856) 4.051 1.482 ( -1.062 2.670 2.856) 4.051 1.550 ( -1.109 -3.357 -1.830) 3.981 1.550 ( -1.109 3.357 -1.830) 3.981 1.615 ( 0.494 -2.509 0.454) 2.597 1.615 ( 0.494 2.509 0.454) 2.597 1.771 ( 0.463 -2.804 1.504) 3.216 1.771 ( 0.463 2.804 1.504) 3.216 1.808 ( 0.140 -2.993 0.673) 3.071 1.808 ( 0.140 2.993 0.673) 3.071 1.943 ( 0.859 -2.267 0.267) 2.439 1.943 ( 0.859 2.267 0.267) 2.439 2.045 ( -0.041 -1.955 -1.423) 2.418 2.045 ( -0.041 1.955 -1.423) 2.418 2.178 ( -0.546 -5.230 1.823) 5.566 2.178 ( -0.546 5.230 1.823) 5.566 2.316 ( -0.146 -9.239 -0.198) 9.242 2.316 ( -0.146 9.239 -0.198) 9.242 2.418 ( -1.404 -2.171 -2.059) 3.305 2.418 ( -1.404 2.171 -2.059) 3.305 2.533 ( 1.993 -1.723 -2.282) 3.486 2.533 ( 1.993 1.723 -2.282) 3.486 2.562 ( -0.327 -1.120 -0.383) 1.228 2.562 ( -0.327 1.120 -0.383) 1.228 2.646 ( -1.456 -4.357 0.728) 4.651 2.646 ( -1.456 4.357 0.728) 4.651 2.703 ( -2.799 -2.773 -0.320) 3.953 2.703 ( -2.799 2.773 -0.320) 3.953 2.750 ( 1.739 -1.612 -1.443) 2.776 2.750 ( 1.739 1.612 -1.443) 2.776 2.789 ( 1.887 -0.980 1.856) 2.822 2.789 ( 1.887 0.980 1.856) 2.822 2.962 ( 0.131 -3.078 -0.802) 3.184 2.962 ( 0.131 3.078 -0.802) 3.184 3.027 ( -0.339 -1.172 1.131) 1.663 3.027 ( -0.339 1.172 1.131) 1.663 3.161 ( -0.724 -2.472 0.749) 2.683 3.161 ( -0.724 2.472 0.749) 2.683 3.264 ( 1.564 -2.146 -2.100) 3.386 3.264 ( 1.564 2.146 -2.100) 3.386 3.346 ( 0.687 -1.613 2.566) 3.108 3.346 ( 0.687 1.613 2.566) 3.108 3.428 ( 1.146 -1.536 -0.873) 2.106 3.428 ( 1.146 1.536 -0.873) 2.106 3.476 ( -0.107 -1.323 -1.155) 1.760 3.476 ( -0.107 1.323 -1.155) 1.760 3.548 ( -3.874 -1.473 0.122) 4.147 3.548 ( -3.874 1.473 0.122) 4.147 3.693 ( 2.167 -2.669 -2.044) 4.000 3.693 ( 2.167 2.669 -2.044) 4.000 3.832 ( -0.718 -1.207 0.580) 1.520 3.832 ( -0.718 1.207 0.580) 1.520 3.896 ( -0.290 -3.681 1.162) 3.871 3.896 ( -0.290 3.681 1.162) 3.871 4.030 ( 1.350 -2.995 -2.157) 3.930 4.030 ( 1.350 2.995 -2.157) 3.930 4.167 ( -0.391 -1.308 -0.117) 1.370 4.167 ( -0.391 1.308 -0.117) 1.370 4.264 ( 0.546 -3.291 -0.685) 3.406 4.264 ( 0.546 3.291 -0.685) 3.406 4.274 ( -0.834 -2.473 -0.977) 2.787 4.274 ( -0.834 2.473 -0.977) 2.787 4.480 ( 0.160 -1.747 0.572) 1.845 4.480 ( 0.160 1.747 0.572) 1.845 4.788 ( 0.101 -0.720 1.701) 1.849 4.788 ( 0.101 0.720 1.701) 1.849 4.966 ( -0.783 -2.185 -2.174) 3.180 4.966 ( -0.783 2.185 -2.174) 3.180 5.003 ( -0.010 -6.535 0.470) 6.552 5.003 ( -0.010 6.535 0.470) 6.552 5.084 ( 0.131 -7.119 -0.380) 7.130 5.084 ( 0.131 7.119 -0.380) 7.130 5.147 ( 0.191 -2.816 0.375) 2.848 5.147 ( 0.191 2.816 0.375) 2.848 5.269 ( 0.171 -2.082 -0.464) 2.139 5.269 ( 0.171 2.082 -0.464) 2.139 5.351 ( -0.732 -2.357 1.111) 2.707 5.351 ( -0.732 2.357 1.111) 2.707 5.400 ( 0.879 -2.932 1.095) 3.251 5.400 ( 0.879 2.932 1.095) 3.251 5.503 ( -0.110 -1.283 -0.720) 1.475 5.503 ( -0.110 1.283 -0.720) 1.475 5.702 ( 0.028 -1.371 -0.213) 1.388 5.702 ( 0.028 1.371 -0.213) 1.388 5.835 ( -0.024 -2.660 -0.429) 2.695 5.835 ( -0.024 2.660 -0.429) 2.695 6.424 ( -0.059 -1.505 -0.209) 1.521 6.424 ( -0.059 1.505 -0.209) 1.521 6.696 ( 0.068 -0.635 0.018) 0.639 6.696 ( 0.068 0.635 0.018) 0.639 7.076 ( -0.008 -0.314 -0.951) 1.002 7.076 ( -0.008 0.314 -0.951) 1.002 7.747 ( 0.621 -3.674 0.490) 3.758 7.747 ( 0.621 3.674 0.490) 3.758 7.756 ( -0.977 -2.532 0.464) 2.753 7.756 ( -0.977 2.532 0.464) 2.753 7.887 ( 0.412 -2.731 0.398) 2.791 7.887 ( 0.412 2.731 0.398) 2.791 8.214 ( 0.066 -4.750 0.816) 4.820 8.214 ( 0.066 4.750 0.816) 4.820 8.384 ( -0.152 -3.738 0.327) 3.756 8.384 ( -0.152 3.738 0.327) 3.756 8.573 ( 0.028 -2.482 -1.292) 2.799 8.573 ( 0.028 2.482 -1.292) 2.799 8.835 ( 0.044 -1.107 -1.394) 1.780 8.835 ( 0.044 1.107 -1.394) 1.780 8.956 ( -0.336 -0.639 -0.074) 0.726 8.956 ( -0.336 0.639 -0.074) 0.726 9.301 ( 0.256 -4.501 2.022) 4.941 9.301 ( 0.256 4.501 2.022) 4.941 9.418 ( 0.170 -2.515 0.611) 2.594 9.418 ( 0.170 2.515 0.611) 2.594 9.620 ( -1.761 -3.116 1.349) 3.825 9.620 ( -1.761 3.116 1.349) 3.825 9.727 ( 1.850 -1.069 0.675) 2.241 9.727 ( 1.850 1.069 0.675) 2.241 9.831 ( -1.294 -1.163 -1.991) 2.644 9.831 ( -1.294 1.163 -1.991) 2.644 9.937 ( 1.045 -1.182 0.731) 1.739 9.937 ( 1.045 1.182 0.731) 1.739 10.031 ( 0.057 -1.442 -2.110) 2.556 10.031 ( 0.057 1.442 -2.110) 2.556 10.077 ( -0.241 -1.409 -1.841) 2.331 10.077 ( -0.241 1.409 -1.841) 2.331 10.253 ( 0.558 -0.761 -0.203) 0.966 10.253 ( 0.558 0.761 -0.203) 0.966 10.311 ( 0.436 -1.804 1.240) 2.232 10.311 ( 0.436 1.804 1.240) 2.232 10.391 ( -0.563 -2.406 0.317) 2.491 10.391 ( -0.563 2.406 0.317) 2.491 10.504 ( -0.165 -1.099 -1.466) 1.840 10.504 ( -0.165 1.099 -1.466) 1.840 10.613 ( -0.213 -2.237 0.262) 2.262 10.613 ( -0.213 2.237 0.262) 2.262 10.831 ( 0.213 -0.237 -1.102) 1.147 10.831 ( 0.213 0.237 -1.102) 1.147 11.050 ( -0.116 -0.369 0.536) 0.661 11.050 ( -0.116 0.369 0.536) 0.661 11.076 ( 0.088 -0.280 1.348) 1.380 11.076 ( 0.088 0.280 1.348) 1.380 11.141 ( 0.039 -0.454 -0.477) 0.660 11.141 ( 0.039 0.454 -0.477) 0.660 11.372 ( 0.043 -1.469 0.946) 1.748 11.372 ( 0.043 1.469 0.946) 1.748 11.403 ( -0.377 -1.806 -0.134) 1.850 11.403 ( -0.377 1.806 -0.134) 1.850 11.500 ( 0.248 -1.002 -1.263) 1.632 11.500 ( 0.248 1.002 -1.263) 1.632 ======================= Grid point 32 (19/32) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -0.446 -2.688 1.423) 3.074 0.756 ( -0.446 2.688 1.423) 3.074 0.852 ( 1.222 -3.052 3.457) 4.770 0.852 ( 1.222 3.052 3.457) 4.770 0.883 ( 0.178 -0.541 0.235) 0.616 0.883 ( 0.178 0.541 0.235) 0.616 0.998 ( 0.829 -5.396 -0.337) 5.470 0.998 ( 0.829 5.396 -0.337) 5.470 1.054 ( -0.975 -2.335 -0.487) 2.577 1.054 ( -0.975 2.335 -0.487) 2.577 1.129 ( -0.858 -1.847 0.571) 2.115 1.129 ( -0.858 1.847 0.571) 2.115 1.162 ( -0.891 -2.653 -0.903) 2.941 1.162 ( -0.891 2.653 -0.903) 2.941 1.213 ( -0.639 -4.580 0.885) 4.708 1.213 ( -0.639 4.580 0.885) 4.708 1.283 ( -1.689 -1.686 0.066) 2.388 1.283 ( -1.689 1.686 0.066) 2.388 1.378 ( 1.673 -1.278 0.366) 2.138 1.378 ( 1.673 1.278 0.366) 2.138 1.465 ( -2.104 -3.398 3.003) 4.999 1.465 ( -2.104 3.398 3.003) 4.999 1.541 ( 0.830 -2.246 -0.526) 2.452 1.541 ( 0.830 2.246 -0.526) 2.452 1.555 ( -1.178 -5.980 -0.368) 6.106 1.555 ( -1.178 5.980 -0.368) 6.106 1.759 ( -0.920 -1.108 0.875) 1.685 1.759 ( -0.920 1.108 0.875) 1.685 1.917 ( 4.925 -2.018 -1.250) 5.467 1.917 ( 4.925 2.018 -1.250) 5.467 2.010 ( 2.260 -0.799 -1.325) 2.739 2.010 ( 2.260 0.799 -1.325) 2.739 2.065 ( 0.973 -0.675 1.866) 2.210 2.065 ( 0.973 0.675 1.866) 2.210 2.187 ( 1.202 -3.674 0.474) 3.894 2.187 ( 1.202 3.674 0.474) 3.894 2.334 ( 0.340 -9.745 -0.438) 9.760 2.334 ( 0.340 9.745 -0.438) 9.760 2.363 ( -0.661 -0.617 -0.160) 0.918 2.363 ( -0.661 0.617 -0.160) 0.918 2.469 ( -2.129 -3.476 -2.076) 4.574 2.469 ( -2.129 3.476 -2.076) 4.574 2.572 ( -2.938 -4.496 -0.777) 5.427 2.572 ( -2.938 4.496 -0.777) 5.427 2.636 ( 0.220 -1.553 -0.966) 1.843 2.636 ( 0.220 1.553 -0.966) 1.843 2.650 ( -0.067 -1.992 1.967) 2.800 2.650 ( -0.067 1.992 1.967) 2.800 2.771 ( 2.441 -2.817 -0.230) 3.734 2.771 ( 2.441 2.817 -0.230) 3.734 2.866 ( -0.405 -0.232 -0.160) 0.493 2.866 ( -0.405 0.232 -0.160) 0.493 2.954 ( -0.332 -1.171 -0.333) 1.262 2.954 ( -0.332 1.171 -0.333) 1.262 3.046 ( 2.141 -1.310 0.553) 2.570 3.046 ( 2.141 1.310 0.553) 2.570 3.132 ( -1.460 -1.115 -0.681) 1.959 3.132 ( -1.460 1.115 -0.681) 1.959 3.221 ( -3.287 -2.886 -0.390) 4.391 3.221 ( -3.287 2.886 -0.390) 4.391 3.294 ( -2.890 -1.542 2.136) 3.910 3.294 ( -2.890 1.542 2.136) 3.910 3.401 ( -2.138 -1.029 -0.496) 2.424 3.401 ( -2.138 1.029 -0.496) 2.424 3.498 ( 1.075 -1.298 -0.749) 1.844 3.498 ( 1.075 1.298 -0.749) 1.844 3.590 ( 4.846 -2.564 -1.360) 5.649 3.590 ( 4.846 2.564 -1.360) 5.649 3.726 ( -0.200 -1.112 -1.335) 1.749 3.726 ( -0.200 1.112 -1.335) 1.749 3.812 ( -0.905 -0.396 -0.097) 0.993 3.812 ( -0.905 0.396 -0.097) 0.993 3.881 ( 0.387 -1.879 1.449) 2.404 3.881 ( 0.387 1.879 1.449) 2.404 4.029 ( -1.863 -1.781 -1.064) 2.789 4.029 ( -1.863 1.781 -1.064) 2.789 4.168 ( 0.089 -2.214 0.169) 2.222 4.168 ( 0.089 2.214 0.169) 2.222 4.238 ( 0.157 -0.912 -1.560) 1.814 4.238 ( 0.157 0.912 -1.560) 1.814 4.321 ( 1.817 -1.166 -0.914) 2.345 4.321 ( 1.817 1.166 -0.914) 2.345 4.480 ( -0.171 -1.373 0.887) 1.644 4.480 ( -0.171 1.373 0.887) 1.644 4.803 ( 0.777 -1.695 1.638) 2.482 4.803 ( 0.777 1.695 1.638) 2.482 4.949 ( -0.604 -1.596 -2.160) 2.753 4.949 ( -0.604 1.596 -2.160) 2.753 4.980 ( -0.897 -5.330 0.325) 5.414 4.980 ( -0.897 5.330 0.325) 5.414 5.075 ( -0.459 -2.599 -0.064) 2.640 5.075 ( -0.459 2.599 -0.064) 2.640 5.188 ( 2.061 -3.449 -0.277) 4.027 5.188 ( 2.061 3.449 -0.277) 4.027 5.257 ( -0.926 -1.357 -0.826) 1.838 5.257 ( -0.926 1.357 -0.826) 1.838 5.337 ( -0.659 -4.838 0.423) 4.901 5.337 ( -0.659 4.838 0.423) 4.901 5.389 ( -0.469 -5.498 2.644) 6.119 5.389 ( -0.469 5.498 2.644) 6.119 5.545 ( 2.011 -1.064 -0.899) 2.447 5.545 ( 2.011 1.064 -0.899) 2.447 5.702 ( -0.076 -1.680 -0.213) 1.695 5.702 ( -0.076 1.680 -0.213) 1.695 5.822 ( -0.678 -2.016 -0.320) 2.151 5.822 ( -0.678 2.016 -0.320) 2.151 6.423 ( -0.009 -1.496 -0.290) 1.524 6.423 ( -0.009 1.496 -0.290) 1.524 6.693 ( -0.181 -0.717 0.062) 0.742 6.693 ( -0.181 0.717 0.062) 0.742 7.085 ( 0.539 -1.227 -0.970) 1.654 7.085 ( 0.539 1.227 -0.970) 1.654 7.751 ( 0.277 -1.886 0.560) 1.987 7.751 ( 0.277 1.886 0.560) 1.987 7.776 ( 1.334 -1.993 0.182) 2.405 7.776 ( 1.334 1.993 0.182) 2.405 7.911 ( 0.978 -2.598 1.251) 3.045 7.911 ( 0.978 2.598 1.251) 3.045 8.191 ( -1.400 -3.420 -0.338) 3.711 8.191 ( -1.400 3.420 -0.338) 3.711 8.351 ( -1.575 -4.289 0.593) 4.608 8.351 ( -1.575 4.289 0.593) 4.608 8.600 ( 1.280 -2.927 -1.537) 3.544 8.600 ( 1.280 2.927 -1.537) 3.544 8.833 ( 0.102 -1.063 -1.301) 1.683 8.833 ( 0.102 1.063 -1.301) 1.683 8.931 ( -1.218 -0.959 0.265) 1.573 8.931 ( -1.218 0.959 0.265) 1.573 9.307 ( -0.037 -4.620 2.118) 5.082 9.307 ( -0.037 4.620 2.118) 5.082 9.421 ( -0.085 -2.220 0.082) 2.223 9.421 ( -0.085 2.220 0.082) 2.223 9.583 ( -0.602 -1.427 2.261) 2.740 9.583 ( -0.602 1.427 2.261) 2.740 9.766 ( 0.224 -2.231 0.360) 2.271 9.766 ( 0.224 2.231 0.360) 2.271 9.827 ( 1.528 -1.536 -1.955) 2.919 9.827 ( 1.528 1.536 -1.955) 2.919 9.931 ( -1.430 -0.340 -0.199) 1.484 9.931 ( -1.430 0.340 -0.199) 1.484 10.040 ( 0.521 -1.097 -1.530) 1.953 10.040 ( 0.521 1.097 -1.530) 1.953 10.074 ( 0.126 -2.332 -1.112) 2.587 10.074 ( 0.126 2.332 -1.112) 2.587 10.250 ( -0.601 -1.696 -0.063) 1.801 10.250 ( -0.601 1.696 -0.063) 1.801 10.349 ( 1.867 -1.789 0.589) 2.652 10.349 ( 1.867 1.789 0.589) 2.652 10.383 ( -0.251 -1.521 -0.331) 1.577 10.383 ( -0.251 1.521 -0.331) 1.577 10.493 ( -0.360 -0.550 -0.781) 1.021 10.493 ( -0.360 0.550 -0.781) 1.021 10.616 ( 0.449 -2.950 0.871) 3.108 10.616 ( 0.449 2.950 0.871) 3.108 10.812 ( -1.227 -0.710 -1.872) 2.348 10.812 ( -1.227 0.710 -1.872) 2.348 11.047 ( -0.103 -0.669 0.658) 0.944 11.047 ( -0.103 0.669 0.658) 0.944 11.076 ( -0.151 -0.774 1.528) 1.720 11.076 ( -0.151 0.774 1.528) 1.720 11.145 ( 0.238 -0.528 -0.456) 0.737 11.145 ( 0.238 0.528 -0.456) 0.737 11.367 ( -0.253 -1.535 0.411) 1.609 11.367 ( -0.253 1.535 0.411) 1.609 11.408 ( 0.561 -1.959 0.211) 2.048 11.408 ( 0.561 1.959 0.211) 2.048 11.502 ( -0.037 -1.868 -1.241) 2.243 11.502 ( -0.037 1.868 -1.241) 2.243 ======================= Grid point 34 (20/32) ======================= q-point: (-0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -1.430 -3.121 0.078) 3.434 0.727 ( -1.430 3.121 0.078) 3.434 0.850 ( -0.630 -1.145 1.774) 2.203 0.850 ( -0.630 1.145 1.774) 2.203 0.887 ( -0.542 -3.294 1.941) 3.861 0.887 ( -0.542 3.294 1.941) 3.861 1.002 ( -1.044 -2.998 0.054) 3.175 1.002 ( -1.044 2.998 0.054) 3.175 1.069 ( 1.798 -4.362 0.592) 4.755 1.069 ( 1.798 4.362 0.592) 4.755 1.134 ( 0.824 -2.045 -0.479) 2.256 1.134 ( 0.824 2.045 -0.479) 2.256 1.154 ( 0.952 -3.483 0.009) 3.611 1.154 ( 0.952 3.483 0.009) 3.611 1.209 ( 0.484 -1.915 0.358) 2.007 1.209 ( 0.484 1.915 0.358) 2.007 1.273 ( 1.431 -1.200 0.834) 2.046 1.273 ( 1.431 1.200 0.834) 2.046 1.379 ( -2.069 -1.914 0.305) 2.835 1.379 ( -2.069 1.914 0.305) 2.835 1.473 ( 2.265 -1.224 2.311) 3.460 1.473 ( 2.265 1.224 2.311) 3.460 1.536 ( 1.665 -2.417 0.521) 2.981 1.536 ( 1.665 2.417 0.521) 2.981 1.580 ( 0.001 -2.738 -0.980) 2.908 1.580 ( 0.001 2.738 -0.980) 2.908 1.753 ( 0.895 -2.104 1.022) 2.504 1.753 ( 0.895 2.104 1.022) 2.504 1.882 ( -5.923 -3.893 -2.376) 7.476 1.882 ( -5.923 3.893 -2.376) 7.476 2.001 ( -2.073 -2.048 -1.248) 3.170 2.001 ( -2.073 2.048 -1.248) 3.170 2.077 ( -1.267 -4.329 2.381) 5.100 2.077 ( -1.267 4.329 2.381) 5.100 2.205 ( -1.569 -4.027 0.322) 4.334 2.205 ( -1.569 4.027 0.322) 4.334 2.338 ( -0.233 -7.176 -0.899) 7.236 2.338 ( -0.233 7.176 -0.899) 7.236 2.395 ( 2.550 -3.722 1.881) 4.889 2.395 ( 2.550 3.722 1.881) 4.889 2.461 ( 1.290 -1.444 -2.921) 3.505 2.461 ( 1.290 1.444 -2.921) 3.505 2.556 ( 2.360 -2.029 0.012) 3.112 2.556 ( 2.360 2.029 0.012) 3.112 2.624 ( 0.687 -2.203 -1.464) 2.733 2.624 ( 0.687 2.203 -1.464) 2.733 2.670 ( 1.140 -0.791 1.585) 2.106 2.670 ( 1.140 0.791 1.585) 2.106 2.805 ( -1.820 -1.180 -1.577) 2.682 2.805 ( -1.820 1.180 -1.577) 2.682 2.824 ( -2.481 -1.891 1.262) 3.365 2.824 ( -2.481 1.891 1.262) 3.365 2.940 ( 1.392 -2.202 -0.783) 2.720 2.940 ( 1.392 2.202 -0.783) 2.720 3.057 ( -1.985 -0.550 0.719) 2.182 3.057 ( -1.985 0.550 0.719) 2.182 3.157 ( 1.262 -0.575 0.616) 1.518 3.157 ( 1.262 0.575 0.616) 1.518 3.183 ( 2.552 -0.686 -1.687) 3.135 3.183 ( 2.552 0.686 -1.687) 3.135 3.281 ( 2.373 -1.546 1.176) 3.067 3.281 ( 2.373 1.546 1.176) 3.067 3.413 ( 1.322 -1.018 0.066) 1.670 3.413 ( 1.322 1.018 0.066) 1.670 3.499 ( -0.445 -0.709 -0.505) 0.977 3.499 ( -0.445 0.709 -0.505) 0.977 3.627 ( -2.116 -1.388 -0.231) 2.541 3.627 ( -2.116 1.388 -0.231) 2.541 3.684 ( -1.555 -1.714 -2.485) 3.396 3.684 ( -1.555 1.714 -2.485) 3.396 3.824 ( 1.492 -1.045 -0.143) 1.827 3.824 ( 1.492 1.045 -0.143) 1.827 3.895 ( -0.316 -2.446 2.188) 3.297 3.895 ( -0.316 2.446 2.188) 3.297 4.006 ( 0.791 -1.731 -1.960) 2.732 4.006 ( 0.791 1.731 -1.960) 2.732 4.172 ( 0.256 -2.323 0.266) 2.352 4.172 ( 0.256 2.323 0.266) 2.352 4.241 ( 0.080 -0.248 -1.470) 1.493 4.241 ( 0.080 0.248 -1.470) 1.493 4.324 ( -1.517 -2.822 -0.865) 3.319 4.324 ( -1.517 2.822 -0.865) 3.319 4.477 ( -0.065 -2.091 0.848) 2.257 4.477 ( -0.065 2.091 0.848) 2.257 4.799 ( -1.008 -1.114 1.350) 2.020 4.799 ( -1.008 1.114 1.350) 2.020 4.962 ( 1.752 -1.878 -1.883) 3.185 4.962 ( 1.752 1.878 -1.883) 3.185 4.984 ( 0.738 -5.275 0.549) 5.354 4.984 ( 0.738 5.275 0.549) 5.354 5.068 ( 0.173 -3.598 0.049) 3.602 5.068 ( 0.173 3.598 0.049) 3.602 5.192 ( -2.340 -3.238 -0.404) 4.015 5.192 ( -2.340 3.238 -0.404) 4.015 5.250 ( 1.034 -2.763 -0.982) 3.109 5.250 ( 1.034 2.763 -0.982) 3.109 5.341 ( 1.337 -4.314 0.449) 4.539 5.341 ( 1.337 4.314 0.449) 4.539 5.384 ( -0.546 -4.215 2.559) 4.961 5.384 ( -0.546 4.215 2.559) 4.961 5.545 ( -1.903 -0.936 -0.844) 2.282 5.545 ( -1.903 0.936 -0.844) 2.282 5.701 ( 0.069 -1.496 -0.220) 1.513 5.701 ( 0.069 1.496 -0.220) 1.513 5.823 ( 0.737 -1.987 -0.308) 2.142 5.823 ( 0.737 1.987 -0.308) 2.142 6.424 ( 0.093 -1.579 -0.266) 1.604 6.424 ( 0.093 1.579 -0.266) 1.604 6.692 ( 0.109 -0.762 0.036) 0.771 6.692 ( 0.109 0.762 0.036) 0.771 7.086 ( -0.439 -1.170 -0.953) 1.572 7.086 ( -0.439 1.170 -0.953) 1.572 7.749 ( -0.487 -1.606 0.464) 1.742 7.749 ( -0.487 1.606 0.464) 1.742 7.783 ( -0.847 -1.003 0.404) 1.373 7.783 ( -0.847 1.003 0.404) 1.373 7.903 ( -1.474 -2.830 1.053) 3.360 7.903 ( -1.474 2.830 1.053) 3.360 8.190 ( 1.323 -3.325 -0.338) 3.594 8.190 ( 1.323 3.325 -0.338) 3.594 8.354 ( 1.685 -4.139 0.669) 4.518 8.354 ( 1.685 4.139 0.669) 4.518 8.598 ( -1.160 -3.080 -1.584) 3.653 8.598 ( -1.160 3.080 -1.584) 3.653 8.836 ( -0.068 -0.781 -1.180) 1.417 8.836 ( -0.068 0.781 -1.180) 1.417 8.936 ( 1.570 -1.099 0.288) 1.938 8.936 ( 1.570 1.099 0.288) 1.938 9.301 ( -0.409 -4.625 1.853) 4.999 9.301 ( -0.409 4.625 1.853) 4.999 9.418 ( -0.128 -2.182 0.369) 2.217 9.418 ( -0.128 2.182 0.369) 2.217 9.604 ( 1.955 -1.351 2.548) 3.484 9.604 ( 1.955 1.351 2.548) 3.484 9.740 ( -1.954 -2.055 -0.490) 2.878 9.740 ( -1.954 2.055 -0.490) 2.878 9.864 ( -0.222 -0.408 -0.716) 0.853 9.864 ( -0.222 0.408 -0.716) 0.853 9.902 ( 0.625 -2.043 -1.091) 2.399 9.902 ( 0.625 2.043 -1.091) 2.399 10.040 ( -0.411 -1.367 -1.715) 2.231 10.040 ( -0.411 1.367 -1.715) 2.231 10.079 ( 0.231 -1.246 -0.724) 1.460 10.079 ( 0.231 1.246 -0.724) 1.460 10.243 ( 0.096 -2.024 -0.343) 2.055 10.243 ( 0.096 2.024 -0.343) 2.055 10.332 ( -1.950 -1.831 0.053) 2.676 10.332 ( -1.950 1.831 0.053) 2.676 10.399 ( 0.339 -2.128 0.592) 2.235 10.399 ( 0.339 2.128 0.592) 2.235 10.497 ( 0.646 -1.231 -1.164) 1.814 10.497 ( 0.646 1.231 -1.164) 1.814 10.621 ( -0.321 -2.681 1.167) 2.942 10.621 ( -0.321 2.681 1.167) 2.942 10.808 ( 1.181 -0.357 -1.974) 2.328 10.808 ( 1.181 0.357 -1.974) 2.328 11.049 ( 0.159 -0.500 0.648) 0.833 11.049 ( 0.159 0.500 0.648) 0.833 11.074 ( -0.074 -0.513 1.472) 1.561 11.074 ( -0.074 0.513 1.472) 1.561 11.145 ( -0.233 -0.515 -0.455) 0.726 11.145 ( -0.233 0.515 -0.455) 0.726 11.367 ( 0.173 -1.665 0.398) 1.721 11.367 ( 0.173 1.665 0.398) 1.721 11.414 ( -0.219 -1.636 0.459) 1.713 11.414 ( -0.219 1.636 0.459) 1.713 11.498 ( -0.086 -1.606 -1.425) 2.149 11.498 ( -0.086 1.606 -1.425) 2.149 ======================= Grid point 42 (21/32) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -12.926 0.000 10.773) 16.827 0.532 ( 2.217 0.000 11.844) 12.050 0.610 ( 7.269 0.000 -9.537) 11.991 0.731 ( -2.101 0.000 -8.115) 8.383 0.791 ( 1.805 0.000 11.177) 11.322 0.826 ( -2.679 0.000 5.504) 6.122 0.941 ( 1.730 0.000 -1.419) 2.238 0.954 ( 0.449 0.000 0.534) 0.698 0.981 ( 1.427 0.000 -2.709) 3.062 1.018 ( 2.247 0.000 -2.517) 3.375 1.059 ( -0.497 0.000 -0.531) 0.727 1.066 ( 0.698 0.000 0.349) 0.781 1.089 ( -0.072 0.000 6.600) 6.601 1.148 ( -0.108 0.000 0.086) 0.138 1.173 ( -0.199 0.000 0.730) 0.757 1.223 ( -0.138 0.000 -0.137) 0.194 1.287 ( -2.616 0.000 3.594) 4.446 1.329 ( -1.213 0.000 -0.710) 1.406 1.351 ( 2.979 0.000 -0.799) 3.084 1.374 ( 1.031 0.000 -2.102) 2.341 1.424 ( -2.239 0.000 -3.025) 3.764 1.473 ( -1.556 0.000 -8.011) 8.161 1.601 ( 0.448 0.000 1.180) 1.262 1.605 ( 0.692 0.000 0.118) 0.702 1.647 ( -0.439 0.000 5.236) 5.254 1.661 ( -6.053 0.000 0.232) 6.057 1.688 ( 3.107 0.000 0.985) 3.259 1.701 ( 1.175 0.000 -0.759) 1.399 1.725 ( -1.307 0.000 -3.420) 3.661 1.764 ( 2.689 0.000 -2.787) 3.873 1.882 ( -4.698 0.000 1.766) 5.019 1.931 ( 4.550 0.000 -3.304) 5.623 2.038 ( 4.487 0.000 2.895) 5.340 2.080 ( -6.443 0.000 -1.546) 6.626 2.149 ( 6.993 0.000 2.752) 7.515 2.206 ( -7.094 0.000 -3.174) 7.772 2.345 ( 3.063 0.000 1.163) 3.276 2.352 ( -5.470 0.000 -0.177) 5.473 2.377 ( -2.194 0.000 2.907) 3.642 2.413 ( 2.409 0.000 -1.524) 2.850 2.479 ( 0.137 0.000 -0.057) 0.148 2.487 ( 0.654 0.000 -0.630) 0.909 2.492 ( 4.440 0.000 4.231) 6.133 2.573 ( -2.998 0.000 -2.233) 3.738 2.606 ( -0.523 0.000 -1.789) 1.864 2.623 ( 2.689 0.000 -0.601) 2.756 2.630 ( -2.812 0.000 -0.959) 2.971 2.641 ( 3.120 0.000 -1.306) 3.382 2.712 ( 3.773 0.000 3.876) 5.409 2.741 ( -0.390 0.000 2.332) 2.364 2.804 ( 1.897 0.000 0.544) 1.973 2.813 ( -4.088 0.000 -0.444) 4.112 2.846 ( -3.216 0.000 -3.027) 4.416 2.867 ( 1.371 0.000 -3.888) 4.123 2.943 ( 0.122 0.000 4.303) 4.305 3.028 ( 1.124 0.000 -3.988) 4.143 3.174 ( -2.204 0.000 1.235) 2.526 3.189 ( 0.459 0.000 1.484) 1.554 3.234 ( 1.600 0.000 0.369) 1.642 3.252 ( -1.109 0.000 -0.657) 1.289 3.389 ( -3.789 0.000 0.611) 3.838 3.406 ( 3.280 0.000 -1.031) 3.438 3.474 ( 0.365 0.000 -0.302) 0.474 3.485 ( -0.856 0.000 -1.191) 1.467 3.510 ( -2.390 0.000 3.313) 4.085 3.580 ( 3.279 0.000 -3.519) 4.809 3.588 ( -5.935 0.000 2.139) 6.308 3.612 ( 6.399 0.000 -0.700) 6.437 3.699 ( 9.884 0.000 0.384) 9.891 3.723 ( -8.125 0.000 -2.392) 8.470 3.809 ( -1.275 0.000 0.332) 1.317 3.837 ( 1.450 0.000 -2.545) 2.929 3.923 ( 1.278 0.000 0.518) 1.379 3.930 ( -1.024 0.000 -0.101) 1.029 4.148 ( -1.421 0.000 2.806) 3.145 4.151 ( -0.487 0.000 2.810) 2.852 4.187 ( -0.843 0.000 -1.590) 1.800 4.190 ( -2.737 0.000 -1.050) 2.932 4.300 ( 3.735 0.000 1.999) 4.236 4.353 ( 0.724 0.000 -3.069) 3.154 4.446 ( 4.081 0.000 1.092) 4.224 4.452 ( -5.729 0.000 0.332) 5.738 4.540 ( -0.140 0.000 3.513) 3.516 4.604 ( 0.591 0.000 -2.842) 2.903 4.646 ( -0.781 0.000 0.487) 0.921 4.664 ( 1.231 0.000 -1.230) 1.740 4.732 ( 0.377 0.000 0.513) 0.636 4.768 ( -0.365 0.000 -3.627) 3.646 4.875 ( 1.372 0.000 1.564) 2.081 4.895 ( -2.566 0.000 1.030) 2.765 4.920 ( -0.464 0.000 1.713) 1.774 4.984 ( 0.378 0.000 -3.418) 3.439 5.074 ( -0.564 0.000 0.225) 0.608 5.076 ( 1.046 0.000 0.070) 1.048 5.159 ( -1.504 0.000 0.269) 1.528 5.166 ( 2.270 0.000 -0.519) 2.329 5.328 ( -1.988 0.000 1.122) 2.283 5.338 ( 2.301 0.000 -0.243) 2.313 5.414 ( -1.726 0.000 1.602) 2.355 5.430 ( 0.030 0.000 -0.044) 0.053 5.499 ( 0.443 0.000 0.209) 0.490 5.514 ( 0.128 0.000 -1.220) 1.227 5.686 ( -0.398 0.000 0.988) 1.065 5.699 ( 0.306 0.000 -0.438) 0.535 5.972 ( 0.056 0.000 3.695) 3.696 6.044 ( -0.229 0.000 -3.687) 3.694 6.467 ( 0.053 0.000 1.303) 1.304 6.491 ( -0.019 0.000 -1.151) 1.151 6.670 ( 0.173 0.000 0.672) 0.694 6.684 ( -0.553 0.000 -0.707) 0.898 6.914 ( -0.059 0.000 0.232) 0.240 6.920 ( 0.104 0.000 -0.322) 0.338 7.711 ( -6.054 0.000 1.364) 6.206 7.739 ( 2.883 0.000 -1.509) 3.254 7.838 ( 1.014 0.000 2.498) 2.696 7.882 ( -1.008 0.000 -2.022) 2.259 8.022 ( -1.982 0.000 0.705) 2.104 8.023 ( -1.739 0.000 1.248) 2.141 8.069 ( -0.270 0.000 -0.145) 0.307 8.093 ( 2.459 0.000 -1.893) 3.103 8.475 ( -1.686 0.000 0.142) 1.692 8.482 ( 4.402 0.000 -0.524) 4.433 8.595 ( 0.209 0.000 1.057) 1.078 8.614 ( -0.587 0.000 -0.902) 1.076 8.747 ( 0.612 0.000 0.465) 0.769 8.763 ( -1.139 0.000 -1.230) 1.677 8.953 ( 2.788 0.000 3.778) 4.695 9.027 ( 0.458 0.000 -3.841) 3.869 9.140 ( -2.221 0.000 2.885) 3.641 9.214 ( 0.376 0.000 -4.908) 4.922 9.546 ( -0.238 0.000 3.387) 3.396 9.582 ( 0.611 0.000 -0.390) 0.725 9.648 ( 0.010 0.000 4.619) 4.619 9.696 ( -0.443 0.000 -0.530) 0.691 9.723 ( -2.653 0.000 1.996) 3.320 9.758 ( 2.286 0.000 -1.051) 2.516 9.813 ( 1.972 0.000 0.318) 1.998 9.838 ( -2.165 0.000 -2.309) 3.165 9.856 ( 0.964 0.000 0.274) 1.002 9.884 ( -1.479 0.000 -2.597) 2.988 9.982 ( 2.242 0.000 0.054) 2.242 9.990 ( -1.353 0.000 -0.330) 1.392 10.054 ( -0.265 0.000 -0.582) 0.640 10.064 ( 0.031 0.000 -1.771) 1.771 10.289 ( -0.136 0.000 2.401) 2.405 10.307 ( 0.602 0.000 -0.078) 0.607 10.307 ( -0.177 0.000 0.024) 0.179 10.322 ( -0.023 0.000 -0.948) 0.948 10.395 ( 0.446 0.000 1.406) 1.475 10.426 ( -0.795 0.000 -1.947) 2.103 10.523 ( 0.293 0.000 0.511) 0.589 10.534 ( 1.079 0.000 -0.611) 1.240 10.620 ( -0.755 0.000 3.112) 3.203 10.695 ( -1.234 0.000 -4.525) 4.691 10.765 ( -0.425 0.000 0.769) 0.878 10.779 ( 0.717 0.000 -0.603) 0.937 11.008 ( 0.812 0.000 0.992) 1.282 11.027 ( -0.811 0.000 -0.941) 1.242 11.079 ( -3.368 0.000 0.120) 3.370 11.080 ( 3.668 0.000 0.023) 3.668 11.086 ( -1.288 0.000 0.210) 1.305 11.087 ( 1.457 0.000 0.123) 1.462 11.348 ( -0.646 0.000 0.047) 0.648 11.351 ( 0.742 0.000 -0.278) 0.793 11.453 ( -1.829 0.000 1.296) 2.241 11.458 ( 0.228 0.000 0.309) 0.384 11.496 ( 1.851 0.000 0.814) 2.022 11.529 ( -0.323 0.000 -2.196) 2.219 ======================= Grid point 43 (22/32) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 12.070 0.000 5.927) 13.447 0.651 ( 0.220 0.000 7.250) 7.253 0.726 ( -0.934 0.000 5.565) 5.643 0.731 ( 2.032 0.000 2.825) 3.480 0.826 ( 2.630 0.000 -4.038) 4.819 0.835 ( 3.980 0.000 -6.310) 7.460 0.946 ( -0.503 0.000 2.665) 2.712 0.959 ( 0.127 0.000 -0.347) 0.370 1.021 ( 2.129 0.000 -3.302) 3.929 1.038 ( -0.437 0.000 0.405) 0.596 1.066 ( -0.726 0.000 -0.049) 0.728 1.087 ( -2.419 0.000 -1.518) 2.856 1.128 ( 2.206 0.000 4.049) 4.611 1.144 ( 2.912 0.000 0.422) 2.942 1.197 ( 2.351 0.000 0.202) 2.359 1.218 ( 2.290 0.000 -1.556) 2.769 1.265 ( 1.295 0.000 2.616) 2.919 1.292 ( -6.208 0.000 1.216) 6.326 1.328 ( 1.695 0.000 -3.318) 3.726 1.350 ( -2.789 0.000 2.546) 3.777 1.425 ( -1.016 0.000 -0.962) 1.399 1.429 ( 1.357 0.000 -2.901) 3.203 1.566 ( -2.900 0.000 3.282) 4.379 1.578 ( -0.956 0.000 -1.491) 1.771 1.623 ( 0.132 0.000 -0.374) 0.396 1.658 ( -1.483 0.000 0.711) 1.644 1.708 ( 0.034 0.000 4.067) 4.067 1.723 ( -6.515 0.000 2.530) 6.990 1.740 ( 2.956 0.000 -5.016) 5.822 1.816 ( 1.929 0.000 -4.126) 4.555 1.842 ( 4.461 0.000 0.129) 4.463 1.924 ( -1.703 0.000 -2.337) 2.892 2.052 ( 1.065 0.000 -2.727) 2.928 2.099 ( 2.816 0.000 -2.721) 3.915 2.104 ( -0.945 0.000 4.670) 4.765 2.168 ( -6.837 0.000 0.910) 6.898 2.290 ( 3.866 0.000 6.055) 7.183 2.332 ( -3.089 0.000 3.677) 4.802 2.370 ( 0.918 0.000 -1.087) 1.422 2.448 ( -1.301 0.000 -2.147) 2.511 2.448 ( -0.458 0.000 -1.537) 1.604 2.480 ( 1.143 0.000 1.740) 2.082 2.532 ( -5.027 0.000 -1.903) 5.375 2.541 ( 1.093 0.000 -3.098) 3.285 2.577 ( -1.393 0.000 -2.198) 2.603 2.588 ( 1.647 0.000 2.457) 2.958 2.642 ( -3.236 0.000 -2.386) 4.021 2.650 ( -4.900 0.000 2.571) 5.534 2.697 ( 0.121 0.000 -2.926) 2.928 2.748 ( 2.256 0.000 -2.615) 3.453 2.794 ( 0.340 0.000 0.481) 0.589 2.809 ( 1.067 0.000 0.465) 1.164 2.884 ( 2.490 0.000 1.155) 2.744 2.902 ( 1.927 0.000 -1.065) 2.201 3.024 ( 4.045 0.000 1.029) 4.173 3.061 ( -0.184 0.000 0.501) 0.534 3.162 ( 3.256 0.000 -2.679) 4.217 3.220 ( -4.468 0.000 1.983) 4.888 3.246 ( 4.954 0.000 4.143) 6.459 3.278 ( 1.968 0.000 0.114) 1.971 3.335 ( 0.356 0.000 -2.992) 3.013 3.416 ( -0.750 0.000 0.231) 0.785 3.427 ( -3.480 0.000 0.899) 3.594 3.463 ( -3.255 0.000 -2.048) 3.846 3.480 ( -0.119 0.000 1.618) 1.623 3.543 ( -5.086 0.000 -4.541) 6.818 3.549 ( 1.436 0.000 0.490) 1.517 3.608 ( -0.994 0.000 -2.027) 2.258 3.769 ( 5.937 0.000 1.630) 6.157 3.821 ( 3.313 0.000 -2.136) 3.942 3.834 ( -1.316 0.000 0.056) 1.318 3.880 ( 4.236 0.000 0.352) 4.251 3.941 ( -1.756 0.000 -0.062) 1.757 3.949 ( 0.935 0.000 0.123) 0.943 4.067 ( -3.232 0.000 2.298) 3.966 4.070 ( -0.809 0.000 -1.438) 1.650 4.142 ( -0.445 0.000 0.392) 0.593 4.174 ( -3.594 0.000 1.565) 3.920 4.388 ( 2.739 0.000 -1.276) 3.021 4.389 ( 1.592 0.000 1.006) 1.883 4.416 ( 2.332 0.000 -2.524) 3.437 4.449 ( -3.923 0.000 2.311) 4.553 4.541 ( 0.100 0.000 3.334) 3.335 4.603 ( -0.145 0.000 -2.828) 2.832 4.669 ( 2.448 0.000 0.584) 2.517 4.704 ( 1.097 0.000 -0.951) 1.452 4.717 ( -1.788 0.000 0.759) 1.942 4.757 ( -0.334 0.000 -4.409) 4.421 4.882 ( 1.362 0.000 2.286) 2.662 4.895 ( -0.249 0.000 2.158) 2.172 4.920 ( 0.573 0.000 0.093) 0.581 4.981 ( -0.119 0.000 -3.100) 3.102 5.106 ( 3.023 0.000 -0.061) 3.024 5.120 ( 1.864 0.000 0.568) 1.948 5.155 ( 1.247 0.000 -0.757) 1.459 5.181 ( -1.648 0.000 -0.206) 1.660 5.340 ( -2.958 0.000 1.527) 3.329 5.358 ( 3.592 0.000 -1.525) 3.902 5.363 ( -1.808 0.000 -0.758) 1.960 5.392 ( -2.182 0.000 1.066) 2.429 5.490 ( -0.279 0.000 0.031) 0.281 5.505 ( -0.110 0.000 -0.333) 0.351 5.714 ( 1.471 0.000 0.450) 1.538 5.723 ( 0.933 0.000 -0.132) 0.942 5.972 ( -0.284 0.000 3.577) 3.589 6.034 ( -0.079 0.000 -3.151) 3.152 6.468 ( -0.093 0.000 1.412) 1.415 6.492 ( 0.124 0.000 -1.202) 1.208 6.674 ( 0.001 0.000 0.663) 0.663 6.680 ( 0.358 0.000 -0.524) 0.634 6.913 ( -0.007 0.000 0.204) 0.204 6.919 ( -0.099 0.000 -0.264) 0.282 7.775 ( 8.135 0.000 -0.547) 8.154 7.845 ( 3.668 0.000 0.702) 3.735 7.880 ( 1.500 0.000 2.285) 2.734 7.913 ( 1.300 0.000 -1.182) 1.757 7.952 ( -1.305 0.000 -0.591) 1.433 7.968 ( -2.589 0.000 3.061) 4.009 8.093 ( 2.555 0.000 -1.602) 3.016 8.129 ( -0.232 0.000 0.073) 0.243 8.416 ( -1.223 0.000 1.088) 1.637 8.540 ( 0.229 0.000 -4.918) 4.923 8.609 ( 0.112 0.000 0.414) 0.429 8.620 ( 0.688 0.000 -1.367) 1.530 8.754 ( -0.313 0.000 1.266) 1.304 8.757 ( 0.797 0.000 -0.904) 1.205 8.949 ( -3.107 0.000 0.925) 3.242 8.992 ( -2.012 0.000 -7.659) 7.919 9.129 ( 1.382 0.000 4.691) 4.890 9.231 ( 0.713 0.000 -3.588) 3.658 9.551 ( 0.155 0.000 4.071) 4.074 9.603 ( 0.661 0.000 -0.606) 0.897 9.632 ( -0.709 0.000 5.376) 5.423 9.693 ( 0.237 0.000 -1.115) 1.140 9.708 ( 0.833 0.000 0.746) 1.118 9.756 ( -2.542 0.000 -0.516) 2.594 9.817 ( -0.845 0.000 0.390) 0.930 9.830 ( 2.298 0.000 -1.813) 2.927 9.866 ( -0.112 0.000 -2.047) 2.050 9.900 ( 0.591 0.000 0.425) 0.728 9.959 ( 0.016 0.000 -0.607) 0.607 9.998 ( -0.894 0.000 -1.016) 1.353 10.059 ( 0.557 0.000 -0.115) 0.568 10.069 ( 0.401 0.000 -1.638) 1.687 10.285 ( -0.323 0.000 2.355) 2.377 10.317 ( 0.996 0.000 0.361) 1.060 10.319 ( -0.077 0.000 -1.239) 1.241 10.349 ( 2.630 0.000 -1.000) 2.814 10.391 ( -1.978 0.000 -1.062) 2.245 10.391 ( -0.970 0.000 1.493) 1.781 10.503 ( -1.206 0.000 -0.419) 1.276 10.518 ( -1.413 0.000 -1.554) 2.101 10.645 ( 1.454 0.000 4.287) 4.527 10.699 ( 1.410 0.000 -2.615) 2.971 10.759 ( 0.079 0.000 0.482) 0.488 10.786 ( -0.107 0.000 -0.904) 0.910 11.011 ( -0.422 0.000 -0.895) 0.990 11.015 ( -1.364 0.000 0.372) 1.414 11.034 ( 0.572 0.000 0.299) 0.645 11.062 ( -0.911 0.000 -0.200) 0.933 11.123 ( 1.815 0.000 0.327) 1.844 11.143 ( 1.093 0.000 0.180) 1.107 11.350 ( 0.967 0.000 -0.638) 1.159 11.358 ( -0.652 0.000 0.411) 0.771 11.412 ( -1.114 0.000 3.727) 3.890 11.465 ( 0.224 0.000 0.939) 0.965 11.500 ( -1.353 0.000 -2.877) 3.179 11.508 ( -0.406 0.000 -0.895) 0.982 ======================= Grid point 44 (23/32) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -4.883 0.000 -0.373) 4.897 0.645 ( -0.658 0.000 13.164) 13.181 0.726 ( 3.065 0.000 -0.865) 3.184 0.730 ( -9.460 0.000 -0.513) 9.474 0.824 ( -3.424 0.000 -6.093) 6.989 0.860 ( 0.170 0.000 -0.418) 0.451 0.909 ( -2.045 0.000 4.018) 4.509 0.944 ( -1.135 0.000 1.195) 1.648 0.987 ( 0.434 0.000 -2.656) 2.691 0.991 ( -2.861 0.000 5.634) 6.318 1.065 ( 0.302 0.000 0.539) 0.618 1.072 ( 0.048 0.000 0.183) 0.189 1.128 ( -5.243 0.000 0.470) 5.264 1.152 ( -0.767 0.000 0.807) 1.114 1.181 ( -1.611 0.000 2.772) 3.206 1.203 ( 0.851 0.000 -1.036) 1.340 1.298 ( 1.577 0.000 0.023) 1.578 1.304 ( 0.974 0.000 -1.511) 1.797 1.343 ( 4.452 0.000 -2.315) 5.018 1.379 ( -2.832 0.000 1.170) 3.064 1.426 ( -0.501 0.000 -0.865) 1.000 1.453 ( 4.681 0.000 -4.888) 6.767 1.549 ( 1.806 0.000 1.202) 2.169 1.577 ( 0.893 0.000 -0.153) 0.906 1.650 ( -0.663 0.000 1.676) 1.802 1.652 ( 4.371 0.000 -1.740) 4.704 1.681 ( 0.270 0.000 1.266) 1.294 1.717 ( 0.824 0.000 5.013) 5.080 1.760 ( -0.844 0.000 -2.387) 2.531 1.826 ( -0.559 0.000 -5.244) 5.274 1.876 ( -3.382 0.000 -4.167) 5.367 1.891 ( 1.675 0.000 0.947) 1.925 2.006 ( -1.381 0.000 1.605) 2.117 2.062 ( -3.584 0.000 1.695) 3.965 2.161 ( 3.058 0.000 -0.909) 3.190 2.200 ( 5.586 0.000 -2.611) 6.166 2.313 ( 2.396 0.000 3.417) 4.173 2.386 ( 2.321 0.000 -0.803) 2.456 2.392 ( -4.831 0.000 -2.741) 5.554 2.417 ( -1.630 0.000 0.236) 1.647 2.417 ( -0.278 0.000 2.568) 2.583 2.473 ( 5.254 0.000 0.640) 5.293 2.498 ( 0.046 0.000 1.794) 1.794 2.524 ( -2.085 0.000 -0.558) 2.158 2.570 ( 0.367 0.000 -1.908) 1.943 2.577 ( 2.527 0.000 1.778) 3.090 2.615 ( 1.477 0.000 0.735) 1.650 2.660 ( 1.902 0.000 2.242) 2.941 2.713 ( -3.409 0.000 -4.534) 5.673 2.726 ( 1.066 0.000 -1.109) 1.538 2.807 ( -1.458 0.000 -0.590) 1.573 2.827 ( 1.550 0.000 -1.020) 1.855 2.892 ( -0.820 0.000 -0.179) 0.839 2.902 ( -2.235 0.000 -0.367) 2.265 3.033 ( -4.842 0.000 2.276) 5.350 3.036 ( -1.200 0.000 -0.072) 1.202 3.154 ( 0.840 0.000 -0.849) 1.194 3.261 ( -4.567 0.000 1.398) 4.776 3.274 ( -3.757 0.000 1.443) 4.025 3.280 ( 5.393 0.000 -3.775) 6.583 3.327 ( -3.846 0.000 -1.224) 4.036 3.392 ( 5.729 0.000 3.130) 6.528 3.415 ( 1.291 0.000 1.105) 1.699 3.450 ( 3.463 0.000 -1.821) 3.913 3.516 ( 3.571 0.000 -1.026) 3.715 3.529 ( 1.606 0.000 -3.346) 3.711 3.569 ( -1.701 0.000 -1.796) 2.474 3.574 ( -0.411 0.000 1.577) 1.630 3.758 ( -7.236 0.000 2.290) 7.589 3.812 ( -0.719 0.000 1.702) 1.847 3.823 ( -1.039 0.000 -2.279) 2.504 3.871 ( -3.138 0.000 1.396) 3.434 3.940 ( -2.525 0.000 1.071) 2.743 3.966 ( 0.807 0.000 -1.811) 1.983 4.048 ( 4.159 0.000 0.743) 4.225 4.108 ( 3.419 0.000 -1.806) 3.867 4.152 ( 2.372 0.000 -0.637) 2.456 4.205 ( 3.329 0.000 -1.396) 3.610 4.344 ( -4.831 0.000 4.454) 6.571 4.379 ( -0.493 0.000 0.210) 0.536 4.402 ( -2.360 0.000 -0.656) 2.450 4.486 ( 3.174 0.000 -1.836) 3.667 4.541 ( -0.256 0.000 3.347) 3.357 4.597 ( -0.315 0.000 -2.505) 2.525 4.677 ( -1.812 0.000 1.816) 2.565 4.689 ( -2.085 0.000 -0.994) 2.310 4.713 ( 1.366 0.000 0.344) 1.409 4.757 ( 1.013 0.000 -3.777) 3.910 4.874 ( -1.244 0.000 1.344) 1.832 4.915 ( 0.848 0.000 3.170) 3.282 4.933 ( 0.054 0.000 -1.272) 1.273 4.981 ( 0.210 0.000 -4.558) 4.563 5.104 ( -3.046 0.000 0.311) 3.062 5.118 ( -3.185 0.000 0.822) 3.290 5.147 ( 0.185 0.000 -0.153) 0.240 5.183 ( 0.333 0.000 -0.236) 0.408 5.324 ( -1.076 0.000 1.029) 1.489 5.346 ( 1.916 0.000 1.006) 2.164 5.376 ( 2.473 0.000 -1.306) 2.797 5.410 ( 1.066 0.000 -0.865) 1.373 5.491 ( -0.536 0.000 -0.190) 0.569 5.503 ( 0.555 0.000 0.194) 0.588 5.717 ( -1.211 0.000 0.459) 1.295 5.720 ( -1.168 0.000 -0.191) 1.183 5.969 ( -0.116 0.000 3.470) 3.472 6.040 ( 0.631 0.000 -3.331) 3.390 6.466 ( -0.093 0.000 1.424) 1.427 6.493 ( 0.006 0.000 -1.153) 1.153 6.671 ( -0.230 0.000 0.455) 0.510 6.688 ( 0.241 0.000 -0.827) 0.862 6.914 ( 0.044 0.000 0.247) 0.251 6.918 ( 0.022 0.000 -0.244) 0.245 7.782 ( -5.647 0.000 -0.986) 5.732 7.842 ( -1.659 0.000 1.552) 2.271 7.895 ( -4.249 0.000 0.060) 4.249 7.916 ( 0.078 0.000 -1.380) 1.382 7.970 ( 4.942 0.000 -1.983) 5.326 8.027 ( 3.329 0.000 -2.969) 4.461 8.064 ( -3.071 0.000 1.326) 3.345 8.144 ( -1.268 0.000 -2.102) 2.455 8.459 ( -4.858 0.000 -4.211) 6.429 8.459 ( 2.576 0.000 3.318) 4.201 8.596 ( -0.313 0.000 1.167) 1.208 8.632 ( 0.025 0.000 -1.442) 1.442 8.741 ( -0.349 0.000 0.658) 0.744 8.781 ( 0.550 0.000 -1.458) 1.558 8.895 ( -0.008 0.000 2.907) 2.907 8.990 ( 2.013 0.000 -3.778) 4.281 9.162 ( 0.486 0.000 3.598) 3.630 9.226 ( -0.665 0.000 -5.336) 5.377 9.549 ( -0.284 0.000 4.786) 4.794 9.592 ( -1.230 0.000 -0.367) 1.283 9.639 ( 0.320 0.000 4.742) 4.753 9.711 ( 0.968 0.000 -0.357) 1.031 9.714 ( -0.424 0.000 -2.234) 2.274 9.747 ( 2.707 0.000 0.355) 2.730 9.784 ( -2.174 0.000 1.156) 2.463 9.859 ( 0.157 0.000 -3.378) 3.382 9.872 ( -1.621 0.000 -1.449) 2.174 9.896 ( 2.321 0.000 0.871) 2.479 9.959 ( -1.831 0.000 -1.452) 2.337 9.990 ( 1.325 0.000 0.298) 1.358 10.063 ( -0.240 0.000 -0.654) 0.696 10.070 ( -0.258 0.000 -1.797) 1.815 10.283 ( 0.161 0.000 2.370) 2.376 10.319 ( 0.041 0.000 -1.184) 1.184 10.326 ( -1.920 0.000 -0.618) 2.017 10.329 ( -1.014 0.000 1.015) 1.434 10.375 ( 0.632 0.000 0.769) 0.995 10.422 ( 1.841 0.000 -1.698) 2.504 10.496 ( 0.907 0.000 0.578) 1.075 10.507 ( 0.586 0.000 -0.854) 1.036 10.649 ( -1.176 0.000 2.704) 2.949 10.724 ( 0.274 0.000 -3.574) 3.585 10.767 ( 0.265 0.000 1.044) 1.077 10.772 ( -0.660 0.000 -1.024) 1.219 10.997 ( -0.065 0.000 0.545) 0.549 11.018 ( 1.430 0.000 -0.096) 1.433 11.045 ( -0.700 0.000 -0.802) 1.064 11.058 ( 1.267 0.000 0.307) 1.304 11.125 ( -1.989 0.000 0.186) 1.998 11.139 ( -1.275 0.000 0.616) 1.416 11.338 ( -0.037 0.000 0.920) 0.921 11.363 ( -0.298 0.000 -0.301) 0.424 11.432 ( 2.238 0.000 3.884) 4.483 11.457 ( -0.286 0.000 -0.598) 0.663 11.491 ( -1.037 0.000 -1.466) 1.795 11.510 ( 1.712 0.000 -1.471) 2.257 ======================= Grid point 45 (24/32) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.391 11.132 6.702) 12.999 0.676 ( 2.610 7.405 -1.702) 8.034 0.734 ( -1.306 10.213 1.878) 10.466 0.772 ( -1.770 3.326 -0.479) 3.798 0.805 ( 1.835 1.147 3.518) 4.131 0.871 ( 0.620 2.204 -1.521) 2.749 0.901 ( -1.326 2.887 3.658) 4.845 0.951 ( -0.661 -1.356 1.237) 1.951 0.975 ( -0.241 1.522 1.576) 2.204 1.027 ( 1.639 -1.035 -1.256) 2.310 1.050 ( -0.145 -0.039 -0.774) 0.788 1.061 ( 0.553 0.906 -3.192) 3.364 1.141 ( -0.443 0.576 1.993) 2.121 1.177 ( 0.065 1.372 -1.035) 1.720 1.194 ( 2.317 2.883 3.319) 4.969 1.260 ( 0.409 0.995 -2.148) 2.403 1.300 ( -1.494 2.182 3.945) 4.749 1.334 ( 0.283 -0.564 1.347) 1.487 1.359 ( -0.058 -0.035 -1.773) 1.774 1.388 ( 3.075 2.682 -1.809) 4.463 1.408 ( -1.527 0.131 -2.483) 2.918 1.426 ( -4.504 -1.132 -3.437) 5.778 1.560 ( 1.343 -4.189 1.812) 4.757 1.590 ( -2.369 -2.734 -1.527) 3.927 1.654 ( 0.709 0.698 2.401) 2.599 1.684 ( -2.376 1.303 3.249) 4.231 1.689 ( 1.514 0.682 -2.211) 2.766 1.735 ( -3.411 3.651 0.599) 5.033 1.766 ( 3.372 3.939 0.624) 5.222 1.806 ( -0.106 3.423 -4.115) 5.354 1.911 ( 0.684 -0.400 0.730) 1.078 1.953 ( -0.042 -0.507 -2.939) 2.982 2.055 ( 3.413 -1.604 2.330) 4.433 2.094 ( -0.137 1.306 -1.581) 2.055 2.185 ( 1.538 0.820 1.970) 2.630 2.208 ( -3.968 -0.519 -1.032) 4.133 2.303 ( -1.626 -2.183 2.649) 3.799 2.341 ( 1.778 -1.552 -1.797) 2.966 2.398 ( -0.967 1.012 2.537) 2.897 2.421 ( -2.212 1.881 0.430) 2.935 2.470 ( -1.122 -0.024 0.014) 1.123 2.487 ( 1.864 -0.276 -1.854) 2.644 2.510 ( 2.259 1.001 -0.392) 2.501 2.547 ( -0.625 -2.502 -3.516) 4.360 2.608 ( 0.513 -1.498 0.068) 1.585 2.614 ( -2.171 0.000 -0.124) 2.175 2.675 ( 3.759 3.974 -0.416) 5.486 2.688 ( -0.437 2.849 -1.123) 3.094 2.742 ( -0.643 0.040 3.050) 3.118 2.768 ( 2.434 2.427 0.545) 3.480 2.820 ( 0.212 2.135 0.802) 2.291 2.844 ( -0.993 1.735 -2.153) 2.938 2.876 ( 1.054 2.738 -0.579) 2.990 2.893 ( -2.678 3.579 -2.422) 5.084 2.987 ( 1.064 3.936 2.754) 4.920 3.048 ( -0.382 1.708 -2.854) 3.348 3.151 ( -2.508 -1.317 2.083) 3.517 3.195 ( 1.569 -2.045 -2.024) 3.277 3.220 ( 2.001 -0.522 1.712) 2.685 3.247 ( -0.868 -2.011 -1.013) 2.413 3.313 ( -2.286 -2.641 1.051) 3.648 3.337 ( 2.183 -3.344 -0.909) 4.096 3.480 ( -1.981 -0.872 1.888) 2.872 3.496 ( -1.868 0.485 0.061) 1.931 3.507 ( -0.881 -0.460 -0.704) 1.218 3.524 ( 1.344 -1.818 -1.698) 2.827 3.610 ( -2.793 -1.156 -0.361) 3.045 3.616 ( 5.970 -0.761 -0.397) 6.031 3.700 ( 6.255 -0.050 0.858) 6.314 3.734 ( -4.750 0.559 -2.382) 5.343 3.800 ( -1.486 -0.818 1.053) 1.997 3.835 ( 1.114 -1.044 -2.379) 2.827 3.895 ( -3.013 -1.869 1.276) 3.769 3.919 ( 2.639 -0.070 -1.347) 2.964 4.100 ( -1.636 -3.700 3.187) 5.150 4.149 ( 1.130 -3.558 -1.384) 3.982 4.179 ( -3.126 0.238 0.485) 3.173 4.200 ( 1.008 -0.220 -1.537) 1.851 4.300 ( 3.376 -1.819 2.679) 4.678 4.346 ( -0.641 -1.041 -2.286) 2.593 4.379 ( -1.214 -4.211 1.033) 4.502 4.420 ( 0.135 -3.125 -3.138) 4.431 4.585 ( -0.332 -2.028 1.112) 2.336 4.603 ( 0.689 0.470 -0.175) 0.852 4.701 ( -0.488 3.521 0.224) 3.562 4.717 ( 0.962 4.181 -0.853) 4.374 4.776 ( 0.994 2.899 1.186) 3.286 4.801 ( -0.382 1.556 -1.155) 1.975 4.864 ( -1.018 1.235 0.517) 1.682 4.894 ( 0.396 5.549 -3.131) 6.384 4.930 ( -1.068 1.938 2.761) 3.538 4.989 ( 0.660 1.565 -3.091) 3.527 5.081 ( -0.999 0.781 0.370) 1.321 5.092 ( 0.688 1.933 -0.750) 2.184 5.176 ( 0.471 1.723 1.047) 2.070 5.194 ( -0.315 1.806 -0.802) 2.001 5.339 ( 1.700 0.505 2.061) 2.718 5.366 ( -1.478 0.643 -0.752) 1.779 5.425 ( -2.809 -0.325 1.121) 3.042 5.443 ( 2.697 -0.666 -0.703) 2.866 5.570 ( 0.183 5.350 0.610) 5.387 5.592 ( -0.354 6.440 -1.927) 6.732 5.682 ( 0.810 -0.318 0.025) 0.871 5.684 ( -0.621 -1.328 -0.197) 1.479 5.919 ( -0.003 -4.372 1.743) 4.707 5.962 ( -0.077 -6.554 -2.470) 7.004 6.486 ( -0.133 0.304 1.045) 1.096 6.507 ( 0.009 0.379 -1.073) 1.138 6.676 ( 0.398 0.148 0.195) 0.467 6.684 ( -0.257 -0.243 -0.628) 0.720 6.944 ( -0.162 3.477 -0.004) 3.481 6.951 ( 0.074 3.275 -0.619) 3.333 7.709 ( -3.801 -0.082 1.576) 4.116 7.736 ( 1.790 -0.329 -1.322) 2.250 7.844 ( 1.263 0.578 2.515) 2.873 7.887 ( -1.118 0.162 -1.864) 2.180 7.972 ( -1.957 -3.947 0.649) 4.453 7.986 ( 1.750 -4.573 -0.837) 4.968 8.077 ( -0.293 2.760 4.172) 5.011 8.168 ( -0.090 5.155 -5.415) 7.477 8.432 ( 1.318 -3.555 0.547) 3.830 8.441 ( -0.098 -2.519 -0.388) 2.551 8.583 ( 0.191 -1.096 1.300) 1.711 8.611 ( -0.694 -0.471 -1.415) 1.645 8.763 ( 0.608 1.607 1.117) 2.049 8.799 ( -1.188 1.726 -2.634) 3.366 8.960 ( 1.485 0.399 1.840) 2.398 8.999 ( 0.763 -2.040 -2.152) 3.062 9.157 ( -1.268 1.950 2.391) 3.335 9.219 ( 0.160 1.148 -3.960) 4.126 9.544 ( -0.306 -0.698 3.882) 3.957 9.573 ( 0.942 -1.636 0.882) 2.084 9.638 ( -2.292 0.196 4.681) 5.216 9.711 ( 1.240 0.316 -1.929) 2.315 9.757 ( 0.555 0.029 2.035) 2.109 9.769 ( -0.895 1.842 0.973) 2.268 9.805 ( 2.600 -0.731 -0.199) 2.708 9.813 ( -0.379 -0.605 -3.265) 3.343 9.840 ( -2.059 -0.462 -0.439) 2.155 9.885 ( 0.445 -0.301 -4.391) 4.424 9.978 ( 1.084 0.101 0.965) 1.455 9.998 ( -0.612 0.745 -0.954) 1.356 10.046 ( -0.749 -0.424 -0.139) 0.872 10.062 ( 0.457 -0.189 -1.696) 1.766 10.279 ( -0.090 -0.567 2.306) 2.377 10.303 ( -0.066 -0.819 -0.317) 0.881 10.328 ( 0.201 1.257 -0.087) 1.276 10.341 ( -0.271 1.931 -1.022) 2.202 10.378 ( 1.009 -1.491 0.893) 2.010 10.406 ( -0.965 -1.749 -2.035) 2.851 10.504 ( 0.274 -1.521 0.765) 1.724 10.515 ( 1.023 -1.344 -0.324) 1.719 10.617 ( -0.804 -0.233 2.977) 3.092 10.684 ( -0.560 -1.067 -3.591) 3.787 10.775 ( -0.946 0.894 0.213) 1.319 10.786 ( 0.910 0.644 -0.758) 1.348 11.020 ( 0.433 0.909 0.867) 1.329 11.033 ( -0.914 0.534 -0.480) 1.162 11.079 ( 0.656 0.290 0.554) 0.906 11.086 ( -0.074 0.695 0.043) 0.701 11.094 ( 1.154 0.624 0.141) 1.319 11.101 ( -0.952 1.160 -0.381) 1.548 11.348 ( 0.786 0.264 0.761) 1.125 11.363 ( -0.634 0.847 -0.887) 1.381 11.440 ( -1.267 -1.029 2.212) 2.749 11.452 ( -0.067 -0.584 0.386) 0.704 11.491 ( 0.787 -0.402 0.593) 1.064 11.528 ( 0.270 -0.547 -2.648) 2.718 ======================= Grid point 46 (25/32) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 3.689 10.414 7.050) 13.106 0.729 ( 0.827 4.510 -0.113) 4.587 0.762 ( 0.820 3.389 1.320) 3.728 0.789 ( 1.365 0.277 -0.532) 1.491 0.831 ( 4.255 6.179 0.986) 7.567 0.856 ( -3.842 -2.572 3.092) 5.562 0.921 ( 3.362 -0.646 -0.318) 3.439 0.941 ( -0.086 -0.568 0.575) 0.812 0.957 ( -3.912 -1.265 -2.145) 4.637 0.986 ( -1.772 1.383 -0.328) 2.272 1.072 ( 0.813 -1.674 -1.941) 2.689 1.100 ( -0.931 0.844 0.851) 1.518 1.133 ( -0.802 0.554 0.284) 1.015 1.151 ( -2.999 0.134 -1.364) 3.297 1.234 ( 0.926 2.210 -1.095) 2.635 1.258 ( -2.551 1.625 0.555) 3.076 1.310 ( -1.094 1.652 0.804) 2.138 1.322 ( 0.636 1.923 0.454) 2.076 1.336 ( 0.796 -1.722 3.556) 4.030 1.365 ( 3.925 5.184 0.318) 6.510 1.394 ( 1.698 -2.428 -3.274) 4.416 1.413 ( -0.702 0.417 -0.775) 1.126 1.526 ( 0.022 -1.327 0.770) 1.534 1.572 ( -1.864 -0.376 2.193) 2.902 1.653 ( -1.388 0.205 1.050) 1.752 1.667 ( 0.112 1.196 0.082) 1.204 1.725 ( 3.184 1.599 0.744) 3.640 1.776 ( 2.674 0.287 0.855) 2.822 1.805 ( -0.843 4.099 -2.828) 5.051 1.843 ( 2.797 3.624 0.486) 4.603 1.917 ( 0.691 4.340 0.456) 4.418 1.949 ( -1.329 -0.674 -3.864) 4.142 2.014 ( -0.269 -1.955 -2.276) 3.013 2.102 ( -3.456 2.120 -0.040) 4.054 2.148 ( 1.294 0.771 1.642) 2.228 2.185 ( -4.441 2.006 0.726) 4.927 2.299 ( 0.468 -0.440 2.973) 3.041 2.333 ( 0.086 -0.470 1.450) 1.526 2.370 ( 1.460 -1.078 0.296) 1.839 2.422 ( -0.261 -0.598 1.666) 1.789 2.472 ( 0.568 0.268 0.322) 0.705 2.499 ( -0.695 2.151 -0.698) 2.365 2.520 ( 0.905 0.839 -3.068) 3.307 2.543 ( -0.195 -0.012 -2.192) 2.201 2.584 ( -1.761 0.117 -1.746) 2.483 2.595 ( 0.377 1.618 0.590) 1.763 2.670 ( -4.825 1.584 -2.433) 5.631 2.681 ( -1.252 1.689 -2.352) 3.155 2.726 ( -0.635 0.869 1.759) 2.062 2.769 ( -0.229 -0.787 -0.309) 0.876 2.811 ( 0.436 1.052 -0.916) 1.461 2.820 ( 1.331 3.890 0.807) 4.190 2.904 ( 2.099 1.285 0.209) 2.470 2.946 ( 1.589 3.882 -1.280) 4.385 3.030 ( 0.507 -0.685 0.948) 1.275 3.045 ( 0.161 0.510 0.315) 0.620 3.122 ( 2.228 -1.798 1.713) 3.336 3.210 ( -2.482 -0.704 1.324) 2.900 3.241 ( -0.310 -6.192 -1.060) 6.289 3.259 ( 0.686 -0.240 -1.634) 1.788 3.316 ( 2.670 -0.405 0.872) 2.838 3.376 ( 3.518 0.113 1.007) 3.661 3.411 ( -3.925 -1.435 0.043) 4.179 3.452 ( 0.164 -1.057 -1.846) 2.133 3.479 ( -2.363 -1.166 1.288) 2.933 3.519 ( -0.101 -0.627 -0.917) 1.115 3.583 ( -3.457 1.744 -1.500) 4.152 3.608 ( -2.822 0.729 -1.911) 3.485 3.756 ( 5.010 -2.212 0.840) 5.540 3.791 ( 1.860 -3.836 -0.665) 4.314 3.832 ( -1.288 -0.948 0.691) 1.742 3.847 ( 5.226 -3.473 -2.342) 6.698 3.882 ( 0.485 -1.657 0.475) 1.791 3.933 ( -2.720 -0.371 0.434) 2.780 4.082 ( 1.088 0.035 0.739) 1.316 4.107 ( -2.208 1.767 0.858) 2.955 4.164 ( -0.800 0.281 -1.597) 1.808 4.183 ( -2.209 0.367 0.157) 2.245 4.297 ( 0.896 -5.913 1.642) 6.202 4.362 ( -0.822 -4.355 -1.286) 4.615 4.389 ( 2.543 -1.722 -1.564) 3.446 4.422 ( -1.505 -3.272 -0.083) 3.602 4.600 ( 1.207 -1.080 0.768) 1.792 4.615 ( 0.267 -0.108 1.244) 1.277 4.684 ( 0.231 1.263 -0.365) 1.335 4.712 ( -1.422 2.767 -0.567) 3.162 4.753 ( -1.377 2.885 0.382) 3.219 4.796 ( -1.312 3.028 -3.176) 4.580 4.874 ( 2.002 3.024 0.944) 3.748 4.898 ( -0.353 3.370 0.496) 3.425 4.931 ( 1.448 2.622 0.668) 3.069 5.003 ( 0.003 1.700 -2.877) 3.341 5.076 ( 1.623 -0.614 0.860) 1.937 5.136 ( 0.298 0.116 -0.281) 0.426 5.171 ( -0.204 1.307 -0.619) 1.461 5.181 ( -0.427 2.508 0.683) 2.634 5.329 ( -1.539 -0.509 2.427) 2.919 5.363 ( -0.187 0.144 -1.765) 1.780 5.410 ( 2.654 0.894 0.731) 2.895 5.468 ( -1.507 1.618 0.453) 2.257 5.550 ( -0.317 7.259 -0.139) 7.267 5.580 ( -1.073 5.126 -1.364) 5.412 5.691 ( 1.367 -1.684 -0.151) 2.174 5.708 ( 0.389 -1.240 -0.158) 1.309 5.911 ( -0.581 -4.919 2.278) 5.452 5.954 ( -0.176 -6.539 -2.206) 6.903 6.485 ( -0.001 0.357 1.290) 1.339 6.509 ( 0.150 0.406 -1.099) 1.181 6.672 ( -0.470 -0.272 0.279) 0.611 6.678 ( -0.129 -0.129 -0.429) 0.466 6.945 ( 0.275 3.229 0.589) 3.293 6.964 ( 0.533 4.045 -1.226) 4.261 7.760 ( 6.446 -1.084 0.184) 6.539 7.819 ( 3.786 -1.794 1.042) 4.318 7.873 ( -1.031 -2.060 -0.079) 2.305 7.888 ( -2.536 -1.028 1.088) 2.944 7.942 ( 4.455 -0.167 -0.622) 4.501 8.034 ( 1.951 -1.015 2.151) 3.076 8.038 ( -2.411 0.769 0.547) 2.589 8.143 ( -2.288 1.619 -3.435) 4.434 8.399 ( -0.851 -1.622 -0.502) 1.899 8.437 ( -1.577 -5.629 -1.023) 5.934 8.598 ( 0.526 -0.609 2.376) 2.509 8.635 ( 1.634 -0.356 -2.244) 2.799 8.779 ( 0.632 1.822 1.802) 2.639 8.809 ( 1.891 2.303 -2.407) 3.831 8.937 ( -2.972 -0.806 0.360) 3.101 8.972 ( -2.210 -1.329 -5.097) 5.713 9.159 ( 1.117 2.658 3.450) 4.496 9.234 ( 0.819 1.021 -3.157) 3.417 9.537 ( -0.330 -1.244 4.264) 4.455 9.589 ( -0.015 -2.660 0.002) 2.660 9.617 ( 0.751 0.175 3.854) 3.931 9.711 ( -1.312 0.205 1.725) 2.177 9.737 ( -1.912 -0.833 0.943) 2.288 9.762 ( -0.782 4.136 -2.035) 4.676 9.801 ( 2.280 -1.510 -1.107) 2.950 9.824 ( 0.109 -0.639 0.243) 0.692 9.857 ( 0.556 -0.021 -2.731) 2.787 9.898 ( -0.112 -0.857 -3.020) 3.142 9.964 ( 0.346 0.638 0.297) 0.784 9.999 ( -0.885 0.902 -1.092) 1.670 10.051 ( 0.968 -0.381 0.168) 1.054 10.071 ( 0.163 0.084 -1.116) 1.131 10.275 ( -0.268 -0.474 2.119) 2.188 10.311 ( -0.361 -0.226 -0.615) 0.748 10.320 ( 0.886 -0.689 0.648) 1.296 10.368 ( 1.093 1.273 -1.123) 2.019 10.380 ( -0.025 -1.035 -1.248) 1.622 10.402 ( 0.168 0.634 0.396) 0.766 10.485 ( -1.359 -1.417 -0.311) 1.988 10.497 ( -1.908 -1.358 -1.437) 2.747 10.632 ( 1.292 -0.927 4.394) 4.673 10.696 ( 1.457 -0.460 -2.880) 3.260 10.754 ( -0.296 -0.256 0.596) 0.713 10.789 ( -0.785 0.156 -1.025) 1.301 11.016 ( -0.209 0.778 0.546) 0.973 11.029 ( 0.013 0.889 0.336) 0.951 11.063 ( -0.351 1.892 -0.569) 2.007 11.066 ( -0.826 0.795 -0.135) 1.154 11.126 ( 1.459 0.164 -0.005) 1.468 11.137 ( 0.842 -0.404 0.394) 1.014 11.361 ( -0.507 0.267 0.844) 1.021 11.365 ( 1.162 1.186 -1.351) 2.141 11.401 ( -0.789 -0.759 3.419) 3.590 11.464 ( -0.448 -0.362 0.236) 0.623 11.479 ( -0.323 -0.862 -0.301) 0.968 11.526 ( -0.462 0.208 -2.279) 2.334 ======================= Grid point 47 (26/32) ======================= q-point: (-0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -8.413 3.418 6.792) 11.340 0.680 ( -1.168 6.687 0.297) 6.795 0.703 ( 3.601 1.015 4.469) 5.828 0.765 ( -1.278 4.434 5.944) 7.525 0.819 ( -2.801 -0.634 -0.743) 2.966 0.884 ( -1.171 4.535 -2.009) 5.097 0.925 ( 0.869 -1.472 0.372) 1.749 0.957 ( 0.591 3.387 -1.199) 3.641 0.962 ( 2.379 -2.210 -2.777) 4.273 1.014 ( 2.507 2.100 -0.836) 3.375 1.067 ( -0.967 -2.701 -1.635) 3.302 1.100 ( -1.662 0.248 -0.681) 1.813 1.125 ( 2.780 -0.604 0.910) 2.987 1.139 ( 1.571 1.824 0.622) 2.487 1.203 ( -0.711 0.925 1.295) 1.743 1.257 ( -0.355 4.216 -0.380) 4.248 1.292 ( -2.697 0.717 3.426) 4.418 1.324 ( 0.739 1.983 0.208) 2.127 1.347 ( -2.461 0.953 1.477) 3.024 1.377 ( 2.493 1.236 -1.897) 3.368 1.414 ( 0.654 -0.613 -2.132) 2.313 1.444 ( 0.833 -0.783 -2.993) 3.203 1.535 ( -0.633 -1.342 0.289) 1.512 1.576 ( 3.246 -2.080 1.474) 4.128 1.636 ( 0.423 0.233 0.668) 0.824 1.681 ( -0.032 1.899 0.441) 1.950 1.738 ( -0.345 3.519 0.435) 3.563 1.781 ( -0.453 1.830 -2.399) 3.051 1.804 ( -5.557 3.252 -0.876) 6.498 1.866 ( 2.631 -0.563 1.655) 3.159 1.878 ( -3.557 3.386 -0.030) 4.911 1.946 ( 1.150 1.626 -2.660) 3.323 1.985 ( -1.834 -1.799 0.518) 2.621 2.093 ( 1.397 4.359 0.851) 4.656 2.155 ( 1.472 -0.745 0.517) 1.729 2.210 ( 4.477 0.644 -0.962) 4.624 2.298 ( 0.091 -3.054 1.324) 3.330 2.342 ( 1.091 -0.270 1.403) 1.798 2.390 ( -2.498 -0.782 -0.617) 2.689 2.439 ( 1.149 1.493 -0.384) 1.922 2.481 ( 1.087 2.860 -0.320) 3.076 2.484 ( 0.291 0.631 0.137) 0.708 2.519 ( -4.297 -0.439 -0.811) 4.395 2.542 ( -1.251 -0.473 -2.108) 2.497 2.552 ( 3.652 2.788 -0.581) 4.632 2.623 ( 4.457 1.901 -0.362) 4.858 2.642 ( 0.423 3.200 0.944) 3.363 2.649 ( -0.140 0.428 -1.483) 1.550 2.733 ( 0.020 1.890 2.190) 2.893 2.752 ( -0.452 0.020 -0.388) 0.596 2.808 ( -0.943 0.674 -0.748) 1.379 2.841 ( 0.701 0.334 -0.678) 1.031 2.908 ( -1.920 0.719 -0.106) 2.053 2.942 ( -0.884 4.819 -0.927) 4.986 3.026 ( -2.589 -0.840 1.054) 2.918 3.041 ( 0.827 1.069 0.859) 1.602 3.147 ( 0.766 -0.383 -0.948) 1.277 3.207 ( -2.680 -4.552 0.714) 5.331 3.243 ( -0.558 -2.206 0.036) 2.276 3.248 ( 3.110 -2.658 -0.370) 4.108 3.330 ( -2.614 -3.500 -0.196) 4.373 3.376 ( -3.456 3.151 1.168) 4.820 3.412 ( 3.548 -1.802 0.707) 4.041 3.442 ( 1.111 -1.680 -2.140) 2.939 3.497 ( 3.709 0.471 -0.838) 3.832 3.528 ( 1.958 0.457 -1.949) 2.800 3.568 ( 1.118 1.846 0.153) 2.164 3.591 ( 0.242 -0.174 -0.284) 0.412 3.734 ( -5.234 -3.474 1.813) 6.538 3.793 ( -2.224 -3.258 2.219) 4.526 3.818 ( -0.133 -0.737 -1.694) 1.852 3.850 ( -1.970 -1.912 -0.370) 2.770 3.895 ( -0.448 0.174 -1.036) 1.142 3.950 ( 1.414 -2.678 -1.340) 3.312 4.099 ( 2.017 0.329 0.259) 2.060 4.112 ( 0.205 0.345 -1.358) 1.416 4.143 ( 2.592 0.933 0.891) 2.896 4.199 ( 1.666 -0.788 -1.242) 2.222 4.294 ( -3.019 -4.730 2.584) 6.178 4.339 ( 0.379 -4.502 -0.199) 4.523 4.386 ( -0.591 -0.140 -0.815) 1.016 4.440 ( 1.068 -5.377 -1.850) 5.785 4.602 ( -0.725 0.204 1.351) 1.547 4.606 ( -1.325 -2.767 1.243) 3.310 4.686 ( -0.093 4.257 -0.600) 4.300 4.708 ( 0.848 2.553 -0.333) 2.711 4.739 ( 0.817 2.561 1.188) 2.939 4.794 ( 1.240 2.576 -2.051) 3.518 4.887 ( -0.822 0.268 0.184) 0.884 4.906 ( 0.338 5.710 -1.092) 5.824 4.940 ( -0.866 2.998 1.216) 3.349 4.989 ( -0.462 0.927 -2.416) 2.629 5.090 ( -1.525 0.337 -0.627) 1.683 5.135 ( 0.456 -0.570 -0.374) 0.820 5.154 ( -0.439 1.915 1.133) 2.268 5.194 ( 0.465 2.117 -0.486) 2.221 5.318 ( 0.249 -0.747 2.808) 2.916 5.366 ( 1.137 -0.089 -1.384) 1.793 5.420 ( -2.310 1.927 -0.255) 3.019 5.463 ( 1.254 1.219 0.977) 2.003 5.557 ( -0.157 6.332 -0.802) 6.385 5.573 ( 1.743 5.912 -0.652) 6.198 5.692 ( -1.460 -2.013 -0.234) 2.498 5.706 ( -0.381 -1.220 0.059) 1.280 5.909 ( 0.378 -4.811 2.243) 5.322 5.957 ( 0.483 -6.722 -2.336) 7.133 6.486 ( 0.018 0.405 1.173) 1.241 6.509 ( -0.052 0.466 -1.174) 1.264 6.667 ( 0.089 -0.151 0.477) 0.508 6.681 ( 0.396 -0.470 -0.462) 0.769 6.947 ( -0.218 3.292 0.483) 3.335 6.964 ( -0.457 3.935 -1.160) 4.128 7.771 ( -4.519 -0.891 -0.799) 4.675 7.837 ( -2.762 -0.895 0.028) 2.903 7.857 ( -1.796 -1.690 0.815) 2.597 7.902 ( 4.141 -4.286 -1.328) 6.106 7.953 ( -3.768 0.552 -1.050) 3.950 8.023 ( -1.391 -3.280 0.302) 3.575 8.044 ( 1.560 1.198 3.375) 3.906 8.150 ( 2.830 1.791 -4.713) 5.782 8.398 ( -0.829 -3.721 -0.509) 3.846 8.422 ( 2.052 -2.511 0.444) 3.273 8.592 ( -0.902 -0.629 1.881) 2.179 8.648 ( -0.837 -0.006 -2.430) 2.570 8.770 ( -1.286 2.460 1.120) 2.994 8.836 ( -0.865 1.942 -3.521) 4.113 8.902 ( 1.774 1.256 2.149) 3.056 8.961 ( 1.741 -1.999 -2.452) 3.611 9.177 ( -0.152 1.677 2.724) 3.203 9.233 ( -0.629 1.241 -3.974) 4.210 9.539 ( 0.211 -0.943 4.575) 4.676 9.572 ( -0.973 -2.647 0.858) 2.947 9.668 ( 1.565 1.853 4.225) 4.872 9.692 ( -0.019 -1.286 -2.549) 2.856 9.710 ( 0.919 -0.833 1.801) 2.187 9.758 ( 0.368 2.100 -0.144) 2.137 9.801 ( -1.386 0.546 0.519) 1.577 9.841 ( -1.280 -0.625 -2.802) 3.143 9.862 ( 1.471 -1.397 -0.019) 2.029 9.887 ( -0.126 -0.704 -4.173) 4.233 9.959 ( -0.924 0.762 0.234) 1.221 10.001 ( 0.976 1.149 -0.601) 1.623 10.061 ( -0.225 -0.231 -0.130) 0.348 10.066 ( -0.473 -0.318 -1.385) 1.498 10.276 ( 0.169 -0.046 2.509) 2.515 10.303 ( -0.018 0.127 -0.535) 0.550 10.338 ( -1.038 -1.235 -0.880) 1.838 10.353 ( 0.987 -1.852 0.398) 2.136 10.371 ( -2.092 2.479 -0.413) 3.270 10.420 ( 0.733 0.665 -1.461) 1.765 10.473 ( 0.942 -1.917 0.560) 2.209 10.487 ( 1.090 -1.382 -0.260) 1.779 10.641 ( -0.861 -0.661 2.880) 3.078 10.711 ( -0.671 -1.181 -3.508) 3.762 10.759 ( 0.577 -0.176 0.277) 0.664 10.780 ( 0.654 0.273 -0.570) 0.910 11.015 ( -0.172 1.265 0.571) 1.398 11.036 ( 1.208 1.224 -0.146) 1.726 11.052 ( -0.545 0.880 0.079) 1.038 11.069 ( 0.801 1.147 -0.276) 1.426 11.121 ( -1.703 -0.211 0.540) 1.799 11.138 ( -0.907 -0.027 0.254) 0.942 11.339 ( -0.427 0.306 1.449) 1.541 11.380 ( -0.306 0.992 -1.041) 1.471 11.424 ( 1.303 -0.497 2.266) 2.661 11.452 ( 1.104 -0.527 -0.450) 1.304 11.484 ( -0.705 -0.428 0.296) 0.877 11.518 ( 0.490 -0.012 -2.061) 2.119 ======================= Grid point 48 (27/32) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 1.593 2.676 3.201) 4.466 0.793 ( 0.245 2.849 -2.375) 3.717 0.827 ( -0.122 1.312 1.696) 2.147 0.843 ( -1.231 2.783 1.145) 3.251 0.871 ( 0.301 2.632 3.765) 4.604 0.896 ( -1.676 -0.212 0.666) 1.816 0.920 ( 3.185 -2.260 0.985) 4.028 0.992 ( -1.012 -0.670 -1.585) 1.996 1.014 ( -1.025 3.130 0.694) 3.366 1.036 ( -0.953 5.660 -2.351) 6.203 1.071 ( 4.315 5.004 -0.212) 6.611 1.109 ( -1.191 1.172 -2.733) 3.204 1.169 ( -0.605 2.046 3.810) 4.366 1.237 ( 1.799 -0.989 -0.764) 2.191 1.249 ( 0.570 3.464 -0.811) 3.603 1.263 ( -2.183 1.234 0.559) 2.569 1.276 ( -0.137 0.995 0.060) 1.006 1.314 ( -0.670 -1.477 -2.820) 3.254 1.345 ( -0.329 -1.112 0.541) 1.280 1.353 ( -1.085 -4.554 0.032) 4.681 1.462 ( 1.258 0.378 3.082) 3.350 1.516 ( -4.303 3.107 -0.226) 5.312 1.534 ( 2.233 2.464 -0.849) 3.432 1.556 ( 0.782 -1.390 -1.905) 2.484 1.672 ( -0.856 1.123 5.816) 5.985 1.686 ( 0.331 1.825 1.048) 2.130 1.718 ( 1.428 3.735 -0.221) 4.005 1.748 ( 0.438 -1.288 3.851) 4.084 1.835 ( -3.817 -1.293 -0.789) 4.107 1.877 ( 1.573 1.358 -3.420) 4.002 1.909 ( 0.878 -4.175 -1.706) 4.595 1.927 ( 0.238 2.484 -1.944) 3.163 2.012 ( 5.612 -0.015 1.890) 5.921 2.042 ( -4.517 -2.270 -1.059) 5.165 2.206 ( -2.069 1.595 3.559) 4.415 2.221 ( 1.731 1.418 1.593) 2.747 2.268 ( 1.951 -1.121 0.846) 2.404 2.293 ( -2.756 -1.056 -2.122) 3.635 2.381 ( -1.078 -1.463 -0.052) 1.817 2.427 ( 1.673 -3.011 -4.140) 5.386 2.478 ( -2.122 1.544 0.581) 2.688 2.494 ( 1.602 1.021 -1.420) 2.372 2.530 ( -0.280 1.061 -0.317) 1.142 2.549 ( 0.340 -0.227 -1.760) 1.806 2.618 ( 0.136 2.958 1.517) 3.327 2.634 ( -1.860 3.969 0.070) 4.384 2.717 ( -0.259 -0.901 0.407) 1.022 2.720 ( 0.005 0.554 0.929) 1.081 2.738 ( 0.887 -1.155 0.110) 1.460 2.770 ( -0.285 -2.467 -2.418) 3.466 2.831 ( 1.039 -1.377 0.566) 1.815 2.834 ( 1.118 -1.363 -0.098) 1.765 2.930 ( -1.954 1.295 1.527) 2.797 2.961 ( 2.502 1.320 -1.582) 3.241 3.067 ( 0.541 -1.220 0.727) 1.520 3.079 ( -0.852 -1.609 -0.513) 1.891 3.117 ( -1.886 2.735 1.827) 3.791 3.143 ( -0.675 2.388 -0.971) 2.665 3.209 ( 1.251 0.547 -0.218) 1.382 3.229 ( 1.782 -0.456 -1.905) 2.648 3.343 ( -0.471 3.654 1.324) 3.915 3.349 ( -0.496 2.726 0.333) 2.791 3.439 ( 2.560 -2.183 0.676) 3.432 3.473 ( -0.984 -1.893 -2.231) 3.087 3.493 ( 0.297 -3.162 1.263) 3.417 3.513 ( -3.705 0.445 0.065) 3.732 3.531 ( -2.006 -5.408 0.209) 5.772 3.580 ( 4.636 -0.193 -3.011) 5.531 3.660 ( -1.702 -3.228 2.339) 4.335 3.712 ( 1.334 -2.965 -2.611) 4.169 3.809 ( -0.821 1.561 0.540) 1.845 3.818 ( 1.125 1.651 -0.542) 2.071 3.883 ( -1.997 0.420 2.162) 2.974 3.932 ( 1.665 0.859 -2.934) 3.481 4.016 ( -1.643 -3.895 2.485) 4.904 4.062 ( 1.149 -3.815 -2.116) 4.511 4.169 ( -1.340 -0.697 0.508) 1.594 4.184 ( 0.271 -0.495 -0.904) 1.065 4.233 ( 1.179 -2.554 1.369) 3.128 4.257 ( 0.358 -4.229 -1.014) 4.364 4.323 ( 1.941 -2.679 -0.329) 3.325 4.342 ( -2.218 -3.840 -2.258) 4.976 4.522 ( 0.996 -3.191 1.293) 3.585 4.543 ( -0.739 -3.662 -0.749) 3.810 4.790 ( -0.970 2.894 1.451) 3.380 4.805 ( 2.013 3.397 0.086) 3.950 4.849 ( -0.845 5.432 0.876) 5.566 4.863 ( -0.176 5.564 -0.295) 5.574 4.909 ( -1.106 1.683 0.491) 2.073 4.950 ( 0.735 0.461 -3.036) 3.157 5.052 ( -0.145 7.989 2.353) 8.330 5.095 ( -0.283 4.043 -1.246) 4.240 5.146 ( -0.033 3.268 -0.711) 3.344 5.159 ( 0.285 2.387 -1.448) 2.806 5.198 ( -0.939 0.122 0.608) 1.125 5.211 ( 0.784 -0.134 -0.625) 1.011 5.345 ( 2.789 1.333 2.245) 3.821 5.368 ( -2.971 0.476 0.446) 3.041 5.417 ( -0.820 -0.046 0.417) 0.921 5.432 ( 1.516 0.142 -0.764) 1.703 5.577 ( -0.292 -4.695 0.647) 4.748 5.587 ( 0.124 -6.735 -0.304) 6.743 5.688 ( -0.083 1.228 1.048) 1.617 5.711 ( 0.139 0.949 -1.253) 1.578 5.826 ( -0.169 -2.721 0.469) 2.766 5.851 ( 0.246 -2.145 -2.297) 3.152 6.453 ( 0.023 -2.730 0.947) 2.889 6.472 ( -0.124 -3.239 -1.079) 3.416 6.680 ( 0.119 0.769 0.432) 0.890 6.688 ( 0.006 0.609 -0.415) 0.737 7.027 ( -0.430 3.098 -0.369) 3.149 7.032 ( 0.429 3.015 -0.793) 3.147 7.715 ( -1.125 0.895 1.123) 1.824 7.731 ( 0.362 0.183 -0.597) 0.722 7.846 ( -1.234 -4.502 0.655) 4.714 7.858 ( 1.105 -3.183 -0.490) 3.405 7.869 ( 1.085 -1.434 2.342) 2.953 7.913 ( -0.523 -0.822 -1.909) 2.143 8.164 ( 0.248 4.268 4.292) 6.058 8.247 ( -0.014 1.232 -4.045) 4.229 8.373 ( -0.155 -1.121 1.593) 1.954 8.406 ( 0.317 -0.312 -1.930) 1.980 8.551 ( 0.024 -1.581 1.476) 2.162 8.587 ( -0.463 -1.779 -2.033) 2.741 8.794 ( 0.104 1.104 0.327) 1.156 8.818 ( -0.492 0.146 -1.972) 2.038 8.961 ( 0.341 -0.450 0.020) 0.566 8.964 ( 0.098 -0.854 -0.310) 0.914 9.230 ( -0.096 4.800 2.261) 5.307 9.282 ( -0.094 4.606 -2.979) 5.486 9.484 ( 0.069 -5.137 3.120) 6.010 9.509 ( 0.166 -3.954 0.786) 4.034 9.655 ( -1.943 1.066 4.370) 4.900 9.708 ( 2.741 -0.524 -0.240) 2.801 9.732 ( -2.300 -1.475 2.143) 3.472 9.768 ( 0.650 -1.107 0.635) 1.432 9.782 ( -0.145 -0.143 -0.697) 0.727 9.814 ( 0.159 -0.395 -2.128) 2.170 9.881 ( 0.979 2.507 -2.307) 3.545 9.897 ( 0.001 1.320 -4.030) 4.241 9.989 ( 0.265 0.798 1.502) 1.722 10.016 ( -0.322 0.761 -1.147) 1.414 10.036 ( -0.645 -0.573 -0.229) 0.893 10.058 ( 0.630 -0.354 -2.085) 2.207 10.267 ( 0.357 -1.009 0.549) 1.203 10.269 ( -0.845 -1.545 0.078) 1.763 10.333 ( 2.390 -1.178 1.514) 3.065 10.360 ( 0.596 1.037 1.234) 1.719 10.368 ( -2.022 -1.119 -1.303) 2.653 10.392 ( -0.724 1.389 -2.059) 2.587 10.480 ( 0.158 -0.358 0.504) 0.639 10.490 ( 0.718 -0.720 -0.442) 1.108 10.610 ( -0.751 -0.359 1.964) 2.133 10.650 ( 0.031 -1.937 -1.910) 2.721 10.798 ( -0.997 1.055 -0.450) 1.520 10.802 ( 1.053 0.776 -0.829) 1.548 11.042 ( -0.221 1.227 0.769) 1.465 11.052 ( -0.156 1.089 -0.030) 1.100 11.092 ( -0.306 0.522 1.008) 1.176 11.102 ( 0.677 0.186 1.072) 1.281 11.109 ( 0.467 1.151 -0.594) 1.377 11.125 ( -0.345 0.803 -0.938) 1.282 11.362 ( 0.816 1.111 1.117) 1.774 11.384 ( -0.656 0.923 -0.996) 1.508 11.415 ( -0.928 -1.147 2.105) 2.571 11.431 ( 0.039 -1.374 0.404) 1.433 11.479 ( -0.056 -0.637 -0.340) 0.724 11.500 ( 0.643 -1.776 -2.265) 2.949 ======================= Grid point 49 (28/32) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -2.152 0.063 1.451) 2.596 0.773 ( -1.937 1.314 -2.275) 3.264 0.809 ( 1.498 4.439 1.522) 4.926 0.848 ( -0.819 6.319 1.479) 6.541 0.864 ( -1.117 0.217 0.041) 1.138 0.891 ( 1.391 2.775 2.819) 4.193 0.952 ( 0.609 1.797 0.048) 1.898 0.991 ( -0.742 1.419 1.782) 2.396 1.004 ( 1.302 7.016 1.950) 7.398 1.056 ( 0.809 3.569 -4.283) 5.633 1.082 ( 0.952 0.449 -1.235) 1.623 1.102 ( -0.476 -0.259 -0.807) 0.972 1.145 ( -1.211 0.233 1.874) 2.243 1.177 ( -3.202 2.387 0.349) 4.009 1.240 ( -0.150 -2.372 0.243) 2.389 1.254 ( -2.390 -1.349 1.049) 2.938 1.310 ( 1.214 -1.832 0.153) 2.203 1.318 ( -1.905 -2.185 2.051) 3.551 1.328 ( 0.364 0.472 -0.872) 1.057 1.363 ( 1.507 0.620 -2.145) 2.694 1.418 ( -2.501 3.510 0.284) 4.319 1.487 ( 2.839 2.372 1.033) 3.841 1.533 ( -1.682 -0.646 -0.575) 1.891 1.587 ( 0.898 1.723 0.152) 1.949 1.636 ( -1.943 -2.398 3.157) 4.415 1.679 ( -0.799 1.160 1.207) 1.854 1.722 ( 1.936 -1.314 2.092) 3.139 1.774 ( 1.610 -1.026 1.854) 2.661 1.851 ( 2.485 1.109 -3.787) 4.663 1.903 ( -4.086 -1.536 -2.822) 5.198 1.928 ( 0.420 -0.308 -4.058) 4.091 1.930 ( 0.317 3.273 -0.282) 3.300 2.062 ( 7.016 4.145 1.755) 8.336 2.118 ( 2.723 -0.267 -0.151) 2.740 2.183 ( -1.105 0.011 2.476) 2.712 2.216 ( 0.729 3.874 -0.130) 3.944 2.277 ( -0.883 -2.084 3.525) 4.189 2.328 ( -1.009 -0.546 0.881) 1.447 2.363 ( 3.800 0.071 -1.480) 4.079 2.397 ( -1.540 0.024 0.946) 1.808 2.452 ( -0.687 -3.135 -3.620) 4.838 2.502 ( -2.936 0.548 0.443) 3.020 2.536 ( 1.671 -1.593 -0.639) 2.396 2.562 ( 1.582 1.989 -1.659) 3.035 2.608 ( -1.354 1.360 0.837) 2.094 2.642 ( -1.063 1.155 -0.334) 1.605 2.667 ( -1.686 -0.912 -0.197) 1.927 2.710 ( -0.170 -1.098 -0.369) 1.171 2.725 ( 0.871 0.691 0.545) 1.239 2.769 ( -0.194 1.458 -0.374) 1.518 2.828 ( -1.084 0.580 -1.186) 1.708 2.864 ( 1.347 0.437 -0.495) 1.500 2.914 ( 0.935 0.245 -0.701) 1.194 2.984 ( -6.012 -1.566 1.457) 6.382 3.048 ( 3.431 1.736 -1.195) 4.027 3.068 ( -0.208 1.117 1.063) 1.556 3.125 ( 2.227 0.688 0.980) 2.528 3.146 ( -0.306 -2.234 0.890) 2.425 3.210 ( -1.036 -1.848 -1.421) 2.551 3.222 ( -2.608 -0.037 -0.878) 2.752 3.276 ( 0.539 0.973 0.731) 1.331 3.366 ( -6.035 -2.888 -0.010) 6.690 3.398 ( -0.323 -0.478 -0.020) 0.577 3.428 ( -1.556 -1.374 -0.974) 2.293 3.493 ( 1.136 -1.610 -0.177) 1.979 3.503 ( 2.857 2.688 1.188) 4.098 3.572 ( 0.243 -1.856 0.610) 1.969 3.633 ( 1.297 -3.211 1.401) 3.736 3.680 ( 3.025 -2.047 -3.200) 4.856 3.696 ( -2.449 0.023 -2.580) 3.557 3.804 ( 0.840 -0.541 -0.565) 1.148 3.819 ( -1.183 -0.251 0.196) 1.225 3.884 ( 1.408 0.961 1.798) 2.478 3.941 ( -1.057 0.571 -0.916) 1.511 4.024 ( 1.823 -4.966 1.128) 5.409 4.073 ( -0.183 -4.395 -1.353) 4.602 4.150 ( 0.153 0.910 1.601) 1.848 4.192 ( -0.262 -0.357 -0.845) 0.954 4.214 ( 0.031 -1.468 -0.323) 1.504 4.263 ( -3.349 -3.824 -0.633) 5.123 4.329 ( 2.384 -3.306 -2.038) 4.557 4.346 ( 0.064 -2.564 -0.274) 2.580 4.530 ( -0.291 -2.935 1.222) 3.192 4.537 ( 0.240 -3.850 -0.426) 3.881 4.775 ( 0.728 4.497 0.965) 4.656 4.823 ( -1.136 5.324 1.546) 5.660 4.835 ( -1.414 5.802 -0.759) 6.019 4.848 ( 0.475 1.632 -1.711) 2.411 4.914 ( 1.138 0.557 2.133) 2.481 4.973 ( 0.769 0.853 -2.599) 2.842 5.054 ( -0.065 8.419 1.814) 8.613 5.092 ( -0.943 6.315 -2.040) 6.703 5.135 ( -0.289 0.553 -0.084) 0.630 5.153 ( 0.053 -0.468 -0.167) 0.500 5.174 ( 0.134 2.067 0.383) 2.107 5.215 ( -0.613 0.794 -0.234) 1.030 5.328 ( -0.718 0.304 1.845) 2.003 5.374 ( -0.981 0.314 -1.522) 1.838 5.419 ( 2.746 0.794 2.120) 3.559 5.481 ( 0.257 0.199 -0.370) 0.493 5.588 ( 1.132 -3.863 -0.146) 4.028 5.598 ( 0.280 -5.645 0.003) 5.652 5.679 ( 0.025 1.565 0.866) 1.789 5.710 ( -0.369 0.288 -1.160) 1.251 5.818 ( -0.316 -2.587 0.057) 2.607 5.835 ( -1.056 -2.152 -1.359) 2.756 6.453 ( -0.040 -2.794 1.009) 2.971 6.472 ( 0.147 -3.410 -1.084) 3.581 6.677 ( -0.293 0.932 0.508) 1.101 6.686 ( -0.134 0.729 -0.485) 0.886 7.028 ( 0.475 3.431 0.223) 3.471 7.048 ( 0.506 2.700 -1.313) 3.045 7.744 ( 2.984 -0.073 0.765) 3.081 7.781 ( 3.345 -1.559 0.500) 3.724 7.806 ( -1.815 -3.124 -0.090) 3.614 7.860 ( -1.723 -3.728 -0.896) 4.204 7.919 ( 2.644 -0.303 2.966) 3.985 7.958 ( 3.318 -1.813 -1.349) 4.015 8.129 ( -2.795 3.872 2.802) 5.537 8.188 ( -3.482 1.466 -3.531) 5.172 8.342 ( -1.317 -1.388 1.584) 2.484 8.389 ( -1.256 -0.410 -2.429) 2.766 8.570 ( 0.845 -1.566 2.356) 2.952 8.611 ( 1.467 -1.833 -2.493) 3.424 8.808 ( 1.006 0.682 0.977) 1.559 8.823 ( 1.253 -0.352 -1.493) 1.980 8.926 ( -2.156 -0.021 0.039) 2.156 8.951 ( -1.444 -0.735 -1.370) 2.122 9.239 ( 0.618 4.794 2.571) 5.475 9.294 ( 0.791 4.285 -2.869) 5.218 9.479 ( -0.347 -5.123 2.527) 5.723 9.499 ( -0.934 -4.279 0.769) 4.447 9.633 ( 0.076 0.949 3.470) 3.599 9.694 ( -0.984 -1.200 2.780) 3.183 9.738 ( -1.594 0.745 2.090) 2.732 9.779 ( 3.289 -0.019 -0.866) 3.401 9.807 ( 0.963 -0.937 -0.559) 1.455 9.817 ( -0.276 -0.473 -0.757) 0.935 9.865 ( -1.074 1.276 -5.061) 5.329 9.885 ( -1.311 0.327 -3.018) 3.307 9.992 ( 0.119 1.849 1.617) 2.459 10.025 ( 0.445 0.556 -2.269) 2.378 10.044 ( 1.264 -0.111 0.291) 1.301 10.073 ( 0.351 0.003 -1.543) 1.583 10.253 ( -0.178 -1.656 1.439) 2.201 10.288 ( 0.939 -1.571 0.185) 1.840 10.324 ( -1.593 -0.809 -1.399) 2.269 10.345 ( -1.335 1.735 -0.795) 2.329 10.400 ( 2.950 -0.783 1.054) 3.229 10.404 ( 1.638 -0.010 0.589) 1.740 10.465 ( -1.237 0.332 -0.524) 1.384 10.482 ( -1.713 -0.186 -1.764) 2.466 10.618 ( 1.212 -0.113 3.547) 3.750 10.674 ( 1.752 -1.594 -1.414) 2.759 10.757 ( -1.516 0.639 -0.665) 1.775 10.789 ( -1.908 -0.258 -1.328) 2.339 11.040 ( 0.061 1.342 1.006) 1.678 11.052 ( 0.092 1.026 -0.023) 1.031 11.084 ( -0.240 1.164 1.081) 1.607 11.104 ( -0.500 1.176 -0.257) 1.303 11.123 ( 0.784 -0.229 0.163) 0.833 11.136 ( 0.561 0.170 -0.568) 0.816 11.369 ( -0.544 0.409 1.050) 1.251 11.376 ( -0.619 -0.360 0.140) 0.729 11.400 ( 1.478 0.816 0.554) 1.777 11.455 ( -1.574 -0.344 -1.137) 1.972 11.456 ( 1.139 -1.184 1.457) 2.196 11.509 ( -0.089 -1.571 -2.156) 2.669 ======================= Grid point 50 (29/32) ======================= q-point: (-0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.127 2.214 4.057) 4.623 0.775 ( 1.931 5.124 -1.609) 5.707 0.823 ( -0.604 -0.289 -0.062) 0.672 0.842 ( 0.390 2.379 1.227) 2.705 0.862 ( 0.924 2.664 3.147) 4.226 0.897 ( -1.184 5.211 0.279) 5.351 0.955 ( -2.232 1.807 2.063) 3.536 0.976 ( 1.804 3.781 1.462) 4.438 1.024 ( -1.940 -1.446 -1.019) 2.625 1.041 ( -0.177 -0.097 0.756) 0.783 1.061 ( -1.170 4.011 -2.932) 5.104 1.101 ( 0.179 3.922 -0.157) 3.930 1.157 ( 2.282 1.364 0.145) 2.663 1.186 ( 3.034 2.466 -0.114) 3.912 1.219 ( -0.615 -1.381 0.840) 1.730 1.272 ( 2.007 -1.258 0.449) 2.411 1.301 ( 1.354 0.148 2.271) 2.648 1.329 ( -0.297 -1.142 -1.345) 1.789 1.335 ( -0.284 -2.535 0.123) 2.554 1.366 ( 0.917 -2.075 -1.702) 2.835 1.446 ( -0.611 2.451 -2.370) 3.464 1.490 ( 3.737 2.645 -0.719) 4.634 1.545 ( -2.389 2.131 -0.860) 3.315 1.559 ( 0.155 0.894 2.025) 2.219 1.645 ( 1.815 -0.035 3.111) 3.602 1.677 ( 0.279 -1.244 1.932) 2.315 1.711 ( -3.976 -4.167 1.322) 5.909 1.802 ( -3.446 1.326 0.124) 3.694 1.843 ( 4.937 -3.390 3.024) 6.709 1.872 ( -0.103 0.141 -5.361) 5.364 1.892 ( -1.850 2.613 -1.506) 3.538 1.955 ( -0.268 2.212 -1.767) 2.844 2.075 ( -6.227 4.365 0.561) 7.625 2.107 ( -3.131 1.153 0.486) 3.371 2.186 ( 1.934 0.083 1.214) 2.285 2.218 ( -0.541 1.957 0.698) 2.147 2.297 ( -1.278 -0.336 4.429) 4.622 2.341 ( -1.096 0.630 -0.942) 1.576 2.348 ( 0.943 -2.329 -2.759) 3.732 2.416 ( 3.957 -1.188 -1.743) 4.485 2.443 ( -1.033 -1.129 -1.051) 1.856 2.507 ( 1.420 -1.485 0.196) 2.064 2.531 ( -1.216 0.820 -0.362) 1.511 2.554 ( -1.107 1.759 -1.267) 2.434 2.615 ( 3.062 0.309 0.036) 3.077 2.656 ( 3.449 -0.762 -0.909) 3.647 2.676 ( -2.630 2.243 -1.269) 3.683 2.699 ( 0.779 0.232 0.281) 0.860 2.732 ( -1.027 -0.796 0.070) 1.301 2.769 ( 1.746 2.213 -0.521) 2.866 2.814 ( -0.797 -0.212 0.269) 0.868 2.836 ( -2.733 0.878 1.795) 3.385 2.918 ( 3.095 0.242 -0.925) 3.239 2.985 ( -1.115 -2.080 1.860) 3.005 3.048 ( 1.324 2.574 -1.067) 3.085 3.074 ( -0.716 0.442 0.078) 0.845 3.141 ( -0.130 -0.541 0.351) 0.658 3.150 ( -1.438 -1.087 -0.889) 2.010 3.190 ( 2.271 -0.437 0.693) 2.414 3.208 ( -0.138 -1.188 0.859) 1.472 3.284 ( 0.516 0.551 -0.251) 0.795 3.336 ( 2.982 -3.269 1.841) 4.793 3.420 ( 2.697 -0.382 -1.093) 2.935 3.439 ( 0.958 -2.273 -2.046) 3.204 3.484 ( -0.261 0.452 0.402) 0.659 3.526 ( -0.112 -0.970 -0.685) 1.193 3.586 ( -2.575 0.206 -0.736) 2.686 3.626 ( -1.662 -0.606 1.596) 2.383 3.653 ( -0.002 1.263 0.227) 1.283 3.691 ( -0.342 -5.023 -2.398) 5.576 3.802 ( -0.162 -0.189 -0.290) 0.382 3.823 ( 0.331 -0.454 -0.180) 0.590 3.903 ( -0.184 -0.084 0.276) 0.342 3.934 ( 0.212 1.430 -1.161) 1.854 4.036 ( -0.260 -4.190 1.289) 4.391 4.060 ( -1.101 -6.012 -1.232) 6.235 4.163 ( 0.762 0.413 1.207) 1.486 4.188 ( 0.437 0.007 -1.196) 1.274 4.213 ( -1.285 -1.539 -0.217) 2.017 4.242 ( 2.395 -2.851 0.989) 3.853 4.326 ( -1.738 -3.794 -1.270) 4.362 4.360 ( 0.520 -2.301 -1.684) 2.898 4.512 ( -0.644 -3.115 1.620) 3.569 4.550 ( 0.355 -3.462 -0.342) 3.497 4.781 ( -0.937 3.690 0.484) 3.838 4.809 ( -0.359 3.513 1.629) 3.888 4.829 ( 1.982 6.471 -0.560) 6.791 4.863 ( 0.637 3.700 -1.390) 4.003 4.921 ( -0.479 2.220 1.673) 2.821 4.974 ( -1.060 -0.615 -3.222) 3.447 5.053 ( 0.228 7.466 1.874) 7.701 5.104 ( 2.010 7.734 -2.847) 8.482 5.123 ( -0.873 -0.412 0.690) 1.187 5.158 ( 0.616 0.584 -0.224) 0.878 5.185 ( -0.442 1.804 -0.611) 1.955 5.208 ( 0.671 0.162 0.289) 0.748 5.313 ( -0.459 0.954 2.863) 3.053 5.372 ( 1.269 -0.268 -0.690) 1.469 5.435 ( -2.565 0.764 0.784) 2.789 5.471 ( -0.327 -0.281 0.192) 0.472 5.588 ( -0.780 -4.322 -0.052) 4.392 5.600 ( -0.456 -4.933 -0.302) 4.963 5.679 ( -0.046 1.667 0.901) 1.895 5.708 ( 0.364 0.315 -1.046) 1.151 5.821 ( 0.449 -2.848 0.084) 2.884 5.831 ( 0.985 -1.886 -1.334) 2.511 6.452 ( -0.070 -2.861 0.896) 2.999 6.475 ( 0.078 -3.390 -1.145) 3.579 6.675 ( 0.128 1.002 0.611) 1.181 6.686 ( 0.167 0.710 -0.402) 0.833 7.030 ( -0.352 3.340 0.103) 3.361 7.047 ( -0.522 2.835 -1.216) 3.129 7.753 ( -2.351 -0.565 -0.054) 2.418 7.793 ( -4.088 -2.112 -0.676) 4.650 7.809 ( 2.157 -3.320 -0.471) 3.987 7.841 ( 1.682 -2.206 1.082) 2.977 7.917 ( -3.142 -1.462 2.583) 4.322 7.961 ( -2.837 -1.883 -1.086) 3.574 8.121 ( 2.258 4.369 2.916) 5.718 8.191 ( 3.822 1.006 -3.231) 5.105 8.344 ( 1.280 -0.803 1.715) 2.286 8.386 ( 1.232 -0.523 -2.465) 2.805 8.566 ( -1.037 -1.448 1.867) 2.581 8.620 ( -0.828 -2.380 -2.510) 3.557 8.807 ( -1.082 0.779 0.011) 1.333 8.834 ( -0.749 -0.958 -1.411) 1.863 8.930 ( 2.409 0.477 0.639) 2.537 8.937 ( 0.897 0.102 -1.240) 1.534 9.240 ( -0.736 4.119 2.290) 4.770 9.297 ( -0.429 4.538 -2.918) 5.413 9.474 ( 0.063 -5.868 2.428) 6.351 9.498 ( 0.632 -3.363 1.499) 3.736 9.658 ( 1.461 -0.428 1.128) 1.895 9.698 ( -0.614 -0.085 6.029) 6.061 9.712 ( 1.050 0.964 -0.576) 1.537 9.783 ( -1.842 -1.030 0.856) 2.278 9.809 ( -0.940 0.861 -2.310) 2.638 9.837 ( -1.760 0.188 -1.843) 2.555 9.850 ( 1.940 0.547 0.326) 2.042 9.873 ( 1.649 -0.409 -5.393) 5.654 9.986 ( -0.463 1.479 1.149) 1.929 10.035 ( 0.472 0.569 -2.319) 2.434 10.051 ( -1.443 0.351 -0.528) 1.576 10.062 ( -0.463 -0.028 -0.480) 0.668 10.260 ( 0.248 -2.183 1.874) 2.888 10.287 ( -0.066 -3.317 -0.945) 3.450 10.308 ( -0.890 1.146 0.105) 1.455 10.335 ( 1.229 1.228 0.289) 1.761 10.414 ( -1.819 -1.176 0.257) 2.181 10.428 ( -2.280 1.068 -1.685) 3.029 10.454 ( 1.881 -0.184 0.746) 2.032 10.464 ( 1.620 0.652 -0.750) 1.900 10.630 ( -0.707 -0.182 2.602) 2.703 10.678 ( -1.713 -1.853 -1.870) 3.141 10.762 ( 1.735 0.383 -0.985) 2.031 10.782 ( 1.894 -0.175 -0.823) 2.073 11.042 ( 0.064 1.258 0.718) 1.450 11.055 ( 0.093 0.751 -0.320) 0.821 11.085 ( 0.243 1.487 1.463) 2.101 11.097 ( -0.082 1.005 0.060) 1.010 11.120 ( -0.950 0.227 0.187) 0.995 11.138 ( -0.380 -0.034 -0.473) 0.608 11.351 ( -0.188 0.812 1.346) 1.583 11.389 ( 0.756 -0.274 0.207) 0.831 11.420 ( -1.307 0.158 -1.138) 1.740 11.440 ( 1.658 -0.411 0.674) 1.836 11.467 ( -0.340 -0.993 0.536) 1.178 11.500 ( -0.214 -1.516 -1.948) 2.478 ======================= Grid point 51 (30/32) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 2.175 -1.913 1.645) 3.331 0.754 ( 2.175 1.913 1.645) 3.331 0.821 ( -0.859 -2.017 -1.541) 2.680 0.821 ( -0.859 2.017 -1.541) 2.680 0.933 ( -0.193 -1.096 2.555) 2.786 0.933 ( -0.193 1.096 2.555) 2.786 0.964 ( -0.191 -2.565 -1.600) 3.030 0.964 ( -0.191 2.565 -1.600) 3.030 1.093 ( -0.294 -3.419 1.183) 3.630 1.093 ( -0.294 3.419 1.183) 3.630 1.132 ( 0.193 -1.714 -1.336) 2.182 1.132 ( 0.193 1.714 -1.336) 2.182 1.183 ( -0.920 -1.560 1.201) 2.173 1.183 ( -0.920 1.560 1.201) 2.173 1.251 ( 1.764 -2.587 0.629) 3.194 1.251 ( 1.764 2.587 0.629) 3.194 1.282 ( -1.690 -1.274 -1.699) 2.715 1.282 ( -1.690 1.274 -1.699) 2.715 1.381 ( 1.173 -4.267 2.589) 5.127 1.381 ( 1.173 4.267 2.589) 5.127 1.457 ( -1.124 -5.439 -3.459) 6.543 1.457 ( -1.124 5.439 -3.459) 6.543 1.556 ( -0.252 -0.298 0.391) 0.553 1.556 ( -0.252 0.298 0.391) 0.553 1.688 ( 0.100 -1.733 6.800) 7.018 1.688 ( 0.100 1.733 6.800) 7.018 1.796 ( 1.434 -2.307 -1.366) 3.041 1.796 ( 1.434 2.308 -1.366) 3.041 1.816 ( -1.088 -4.057 1.696) 4.530 1.816 ( -1.088 4.057 1.696) 4.530 1.901 ( 0.741 -2.643 -4.198) 5.016 1.901 ( 0.741 2.643 -4.198) 5.016 2.037 ( -0.331 -0.828 0.531) 1.038 2.037 ( -0.331 0.828 0.531) 1.038 2.224 ( -0.040 -1.788 2.604) 3.159 2.224 ( -0.040 1.788 2.604) 3.159 2.316 ( 1.478 -6.453 -0.060) 6.620 2.316 ( 1.478 6.453 -0.060) 6.620 2.354 ( -2.222 -2.967 -3.431) 5.051 2.354 ( -2.222 2.967 -3.431) 5.051 2.506 ( 0.703 -0.325 -0.519) 0.932 2.506 ( 0.703 0.325 -0.519) 0.932 2.545 ( -0.755 -0.366 -1.018) 1.319 2.545 ( -0.755 0.366 -1.018) 1.319 2.670 ( -2.093 -1.023 1.566) 2.807 2.670 ( -2.093 1.023 1.566) 2.807 2.709 ( 1.801 -1.174 -0.154) 2.155 2.709 ( 1.801 1.174 -0.154) 2.155 2.719 ( 0.323 -1.454 -1.011) 1.800 2.719 ( 0.323 1.454 -1.011) 1.800 2.815 ( 0.346 -0.300 0.715) 0.849 2.815 ( 0.346 0.300 0.715) 0.849 2.951 ( 0.083 -1.238 -0.320) 1.282 2.951 ( 0.083 1.238 -0.320) 1.282 3.042 ( -0.180 -0.589 0.408) 0.739 3.042 ( -0.180 0.589 0.408) 0.739 3.182 ( -1.576 -1.287 1.396) 2.468 3.182 ( -1.576 1.287 1.396) 2.468 3.224 ( 1.910 -1.071 -1.973) 2.948 3.224 ( 1.910 1.071 -1.973) 2.948 3.389 ( 0.927 -0.241 1.348) 1.653 3.389 ( 0.927 0.241 1.348) 1.653 3.417 ( 1.726 -1.042 0.124) 2.020 3.417 ( 1.726 1.042 0.124) 2.020 3.444 ( -1.651 -0.557 -1.626) 2.384 3.444 ( -1.651 0.557 -1.626) 2.384 3.569 ( -3.634 -2.958 1.762) 5.006 3.569 ( -3.634 2.958 1.762) 5.006 3.643 ( 2.758 -2.737 -2.737) 4.753 3.643 ( 2.758 2.737 -2.737) 4.753 3.842 ( -0.376 -0.517 0.368) 0.737 3.842 ( -0.376 0.517 0.368) 0.737 3.925 ( -0.799 -3.601 1.821) 4.114 3.925 ( -0.799 3.601 1.821) 4.114 3.981 ( 1.429 -3.257 -2.630) 4.423 3.981 ( 1.429 3.257 -2.630) 4.423 4.165 ( -0.275 -0.556 -0.050) 0.623 4.165 ( -0.275 0.556 -0.050) 0.623 4.253 ( 0.984 -0.678 -0.392) 1.258 4.253 ( 0.984 0.678 -0.392) 1.258 4.258 ( -1.113 -0.355 -0.506) 1.273 4.258 ( -1.113 0.355 -0.506) 1.273 4.490 ( 0.083 -0.713 0.338) 0.794 4.490 ( 0.083 0.713 0.338) 0.794 4.824 ( 0.260 -0.595 1.588) 1.715 4.824 ( 0.260 0.595 1.588) 1.715 4.925 ( -0.505 -0.877 -1.728) 2.003 4.925 ( -0.505 0.877 -1.728) 2.003 5.017 ( -0.237 -4.990 0.809) 5.061 5.017 ( -0.237 4.990 0.809) 5.061 5.065 ( 0.048 -4.991 -1.194) 5.132 5.065 ( 0.048 4.991 -1.194) 5.132 5.158 ( 0.201 -1.179 0.533) 1.309 5.158 ( 0.201 1.179 0.533) 1.309 5.260 ( 0.162 -0.988 -0.338) 1.056 5.260 ( 0.162 0.988 -0.338) 1.056 5.367 ( -0.546 -1.468 0.472) 1.636 5.367 ( -0.546 1.468 0.472) 1.636 5.429 ( 0.850 -2.624 1.555) 3.167 5.429 ( 0.850 2.624 1.555) 3.167 5.484 ( -0.319 -1.336 -1.082) 1.749 5.484 ( -0.319 1.336 -1.082) 1.749 5.698 ( 0.016 -0.558 -0.181) 0.587 5.698 ( 0.016 0.558 -0.181) 0.587 5.828 ( -0.016 -0.864 -0.213) 0.890 5.828 ( -0.016 0.864 -0.213) 0.890 6.420 ( -0.036 -0.571 -0.136) 0.588 6.420 ( -0.036 0.571 -0.136) 0.588 6.696 ( 0.043 -0.235 0.012) 0.240 6.696 ( 0.043 0.235 0.012) 0.240 7.060 ( -0.007 -0.177 -0.562) 0.589 7.060 ( -0.007 0.177 -0.562) 0.589 7.752 ( 0.260 -0.886 0.088) 0.927 7.752 ( 0.260 0.886 0.088) 0.927 7.767 ( -0.494 -0.782 0.417) 1.015 7.767 ( -0.494 0.782 0.417) 1.015 7.894 ( 0.273 -1.208 0.295) 1.273 7.894 ( 0.273 1.208 0.295) 1.273 8.230 ( 0.049 -2.031 0.589) 2.115 8.230 ( 0.049 2.031 0.589) 2.115 8.392 ( -0.114 -1.754 0.370) 1.796 8.392 ( -0.114 1.754 0.370) 1.796 8.547 ( 0.022 -1.435 -1.115) 1.817 8.547 ( 0.022 1.435 -1.115) 1.817 8.811 ( -0.002 -0.615 -0.805) 1.013 8.811 ( -0.002 0.615 -0.805) 1.013 8.955 ( -0.164 -0.189 -0.030) 0.253 8.955 ( -0.164 0.189 -0.030) 0.253 9.347 ( 0.320 -4.979 2.504) 5.582 9.347 ( 0.320 4.979 2.504) 5.582 9.407 ( -0.165 -4.401 -1.695) 4.719 9.407 ( -0.165 4.401 -1.695) 4.719 9.680 ( -1.359 -1.387 4.437) 4.843 9.680 ( -1.359 1.387 4.437) 4.843 9.737 ( 1.717 -1.220 -0.329) 2.132 9.737 ( 1.717 1.220 -0.329) 2.132 9.797 ( -1.193 -0.995 -1.178) 1.949 9.797 ( -1.193 0.995 -1.178) 1.949 9.912 ( 0.864 -0.246 -3.049) 3.179 9.912 ( 0.864 0.246 -3.049) 3.179 10.010 ( 0.338 -1.070 0.752) 1.351 10.010 ( 0.338 1.070 0.752) 1.351 10.042 ( -0.469 -0.974 -1.794) 2.094 10.042 ( -0.469 0.974 -1.794) 2.094 10.250 ( 0.337 -0.314 -0.080) 0.467 10.250 ( 0.337 0.314 -0.080) 0.467 10.337 ( 0.512 -1.166 1.203) 1.752 10.337 ( 0.512 1.166 1.203) 1.752 10.390 ( -0.756 -1.157 -0.476) 1.462 10.390 ( -0.756 1.157 -0.476) 1.462 10.485 ( 0.121 -0.277 -0.400) 0.502 10.485 ( 0.121 0.277 -0.400) 0.502 10.614 ( -0.200 -1.072 -0.075) 1.093 10.614 ( -0.200 1.072 -0.075) 1.093 10.811 ( 0.122 -0.101 -0.691) 0.709 10.811 ( 0.122 0.101 -0.691) 0.709 11.064 ( -0.084 -0.376 0.588) 0.703 11.064 ( -0.084 0.376 0.588) 0.703 11.099 ( 0.122 -0.311 0.898) 0.958 11.099 ( 0.122 0.311 0.898) 0.958 11.129 ( -0.008 -0.444 -0.626) 0.768 11.129 ( -0.008 0.444 -0.626) 0.768 11.393 ( 0.653 -1.206 0.992) 1.692 11.393 ( 0.653 1.206 0.992) 1.692 11.400 ( -0.983 -0.306 -0.121) 1.036 11.400 ( -0.983 0.306 -0.121) 1.036 11.474 ( 0.270 -0.431 -1.160) 1.266 11.474 ( 0.270 0.431 -1.160) 1.266 ======================= Grid point 53 (31/32) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.631 -2.275 1.082) 2.597 0.786 ( -0.631 2.275 1.082) 2.597 0.837 ( 2.113 -3.610 -2.191) 4.722 0.837 ( 2.113 3.610 -2.191) 4.722 0.951 ( 1.502 -3.508 3.443) 5.140 0.951 ( 1.502 3.508 3.443) 5.140 0.981 ( 1.730 -3.726 -0.700) 4.167 0.981 ( 1.730 3.726 -0.700) 4.167 1.054 ( -3.255 -4.840 0.509) 5.855 1.054 ( -3.255 4.840 0.509) 5.855 1.120 ( -0.869 -0.208 -1.478) 1.727 1.120 ( -0.869 0.208 -1.478) 1.727 1.170 ( 0.153 -2.775 1.342) 3.086 1.170 ( 0.153 2.775 1.342) 3.086 1.227 ( -0.929 -4.423 0.428) 4.539 1.227 ( -0.929 4.423 0.428) 4.539 1.274 ( -1.753 -1.050 -0.246) 2.058 1.274 ( -1.753 1.050 -0.246) 2.058 1.370 ( 0.856 -1.390 -0.661) 1.762 1.370 ( 0.856 1.390 -0.661) 1.762 1.485 ( 0.765 -1.934 -0.320) 2.104 1.485 ( 0.765 1.934 -0.320) 2.104 1.548 ( -0.581 -3.957 -0.194) 4.005 1.548 ( -0.581 3.957 -0.194) 4.005 1.631 ( -0.999 -2.854 7.899) 8.458 1.631 ( -0.999 2.854 7.899) 8.458 1.754 ( -1.916 -1.814 -2.687) 3.766 1.754 ( -1.916 1.814 -2.687) 3.766 1.878 ( 1.194 -1.455 -2.205) 2.899 1.878 ( 1.194 1.455 -2.205) 2.899 1.952 ( 2.190 -1.304 -3.001) 3.937 1.952 ( 2.190 1.304 -3.001) 3.937 2.114 ( 4.889 -1.343 2.462) 5.637 2.114 ( 4.889 1.343 2.462) 5.637 2.207 ( -2.180 -3.809 0.624) 4.432 2.207 ( -2.180 3.809 0.624) 4.432 2.316 ( 0.232 -3.961 -0.494) 3.999 2.316 ( 0.232 3.961 -0.494) 3.999 2.370 ( 2.507 -3.662 -0.001) 4.438 2.370 ( 2.507 3.662 -0.001) 4.438 2.449 ( -1.199 -3.777 0.379) 3.981 2.449 ( -1.199 3.777 0.379) 3.981 2.564 ( -2.415 -4.135 0.425) 4.808 2.564 ( -2.415 4.135 0.425) 4.808 2.605 ( -0.066 -1.947 -1.963) 2.765 2.605 ( -0.066 1.947 -1.963) 2.765 2.682 ( -1.256 -1.519 0.953) 2.190 2.682 ( -1.256 1.519 0.953) 2.190 2.767 ( 2.393 -1.330 -0.213) 2.745 2.767 ( 2.393 1.330 -0.213) 2.745 2.861 ( -1.174 -1.363 -0.120) 1.802 2.861 ( -1.174 1.363 -0.120) 1.802 2.943 ( 0.906 -2.267 -0.711) 2.543 2.943 ( 0.906 2.267 -0.711) 2.543 3.060 ( 1.041 -0.982 0.755) 1.618 3.060 ( 1.041 0.982 0.755) 1.618 3.121 ( -2.777 -0.789 -0.188) 2.893 3.121 ( -2.777 0.789 -0.188) 2.893 3.213 ( -1.128 -1.143 -0.594) 1.712 3.213 ( -1.128 1.143 -0.594) 1.712 3.320 ( -1.969 -1.377 -0.032) 2.403 3.320 ( -1.969 1.377 -0.032) 2.403 3.397 ( -3.076 -1.120 0.437) 3.303 3.397 ( -3.076 1.120 0.437) 3.303 3.489 ( -0.906 -1.568 0.195) 1.822 3.489 ( -0.906 1.568 0.195) 1.822 3.575 ( 6.371 -1.543 -0.241) 6.560 3.575 ( 6.371 1.543 -0.241) 6.560 3.692 ( -0.019 -1.497 -1.857) 2.386 3.692 ( -0.019 1.497 -1.857) 2.386 3.812 ( -1.696 -0.648 0.093) 1.818 3.812 ( -1.696 0.648 0.093) 1.818 3.912 ( 0.542 -2.220 1.631) 2.807 3.912 ( 0.542 2.220 1.631) 2.807 3.999 ( -0.802 -2.035 -1.859) 2.871 3.999 ( -0.802 2.035 -1.859) 2.871 4.176 ( 0.586 -1.126 0.643) 1.423 4.176 ( 0.586 1.126 0.643) 1.423 4.208 ( -0.722 -0.955 -1.245) 1.727 4.208 ( -0.722 0.955 -1.245) 1.727 4.307 ( 1.609 -1.015 -0.353) 1.935 4.307 ( 1.609 1.015 -0.353) 1.935 4.494 ( 0.164 -0.115 0.433) 0.477 4.494 ( 0.164 0.115 0.433) 0.477 4.837 ( 0.722 -1.607 1.446) 2.279 4.837 ( 0.722 1.607 1.446) 2.279 4.907 ( -0.974 -1.162 -1.557) 2.173 4.907 ( -0.974 1.162 -1.557) 2.173 4.992 ( -0.777 -4.114 0.658) 4.238 4.992 ( -0.777 4.114 0.658) 4.238 5.068 ( 0.004 -2.302 -0.458) 2.348 5.068 ( 0.004 2.302 -0.458) 2.348 5.187 ( 1.561 -1.958 0.097) 2.506 5.187 ( 1.561 1.958 0.097) 2.506 5.240 ( -1.424 -1.150 -0.810) 2.002 5.240 ( -1.424 1.150 -0.810) 2.002 5.347 ( -0.608 -1.828 0.430) 1.974 5.347 ( -0.608 1.828 0.430) 1.974 5.437 ( 0.068 -2.926 1.839) 3.456 5.437 ( 0.068 2.926 1.839) 3.456 5.523 ( 2.024 -0.685 -1.100) 2.404 5.523 ( 2.024 0.685 -1.100) 2.404 5.697 ( -0.062 -0.780 -0.181) 0.803 5.697 ( -0.062 0.780 -0.181) 0.803 5.817 ( -0.578 -0.626 -0.132) 0.862 5.817 ( -0.578 0.626 -0.132) 0.862 6.418 ( -0.090 -0.525 -0.138) 0.550 6.418 ( -0.090 0.525 -0.138) 0.550 6.694 ( -0.137 -0.251 -0.005) 0.287 6.694 ( -0.137 0.251 -0.005) 0.287 7.068 ( 0.504 -0.503 -0.556) 0.903 7.068 ( 0.504 0.503 -0.556) 0.903 7.759 ( 0.372 -1.102 0.240) 1.187 7.759 ( 0.372 1.102 0.240) 1.187 7.780 ( 1.001 -2.341 0.268) 2.560 7.780 ( 1.001 2.341 0.268) 2.560 7.933 ( 2.162 -0.968 0.705) 2.472 7.933 ( 2.162 0.968 0.705) 2.472 8.184 ( -2.867 -1.487 -0.345) 3.248 8.184 ( -2.867 1.487 -0.345) 3.248 8.365 ( -1.213 -2.272 0.731) 2.677 8.365 ( -1.213 2.272 0.731) 2.677 8.567 ( 0.823 -1.616 -1.375) 2.276 8.567 ( 0.823 1.616 -1.375) 2.276 8.815 ( 0.544 -0.269 -0.472) 0.769 8.815 ( 0.544 0.269 -0.472) 0.769 8.935 ( -1.131 -0.721 0.197) 1.355 8.935 ( -1.131 0.721 0.197) 1.355 9.353 ( -0.006 -5.495 2.537) 6.052 9.353 ( -0.006 5.495 2.537) 6.052 9.400 ( -0.243 -4.752 -2.048) 5.180 9.400 ( -0.243 4.752 -2.048) 5.180 9.662 ( -0.063 -1.689 5.018) 5.295 9.662 ( -0.063 1.689 5.018) 5.295 9.773 ( -1.215 -2.173 -0.211) 2.498 9.773 ( -1.215 2.173 -0.211) 2.498 9.791 ( 2.836 -0.767 -1.130) 3.148 9.791 ( 2.836 0.767 -1.130) 3.148 9.890 ( -1.992 -0.414 -3.516) 4.062 9.890 ( -1.992 0.414 -3.516) 4.062 10.020 ( 0.181 -0.638 -0.357) 0.753 10.020 ( 0.181 0.638 -0.357) 0.753 10.058 ( 1.319 -1.253 -0.341) 1.851 10.058 ( 1.319 1.253 -0.341) 1.851 10.244 ( -0.628 -1.169 -0.475) 1.410 10.244 ( -0.628 1.169 -0.475) 1.410 10.351 ( -0.006 -1.693 -0.431) 1.747 10.351 ( -0.006 1.693 -0.431) 1.747 10.391 ( 1.108 -0.712 1.179) 1.767 10.391 ( 1.108 0.712 1.179) 1.767 10.478 ( -0.554 -0.425 -0.753) 1.027 10.478 ( -0.554 0.425 -0.753) 1.027 10.636 ( 1.781 -1.680 0.981) 2.638 10.636 ( 1.781 1.680 0.981) 2.638 10.776 ( -2.377 -0.885 -1.473) 2.933 10.776 ( -2.377 0.885 -1.473) 2.933 11.061 ( -0.093 -0.346 0.561) 0.665 11.061 ( -0.093 0.346 0.561) 0.665 11.104 ( 0.046 -0.663 1.231) 1.399 11.104 ( 0.046 0.663 1.231) 1.399 11.132 ( 0.290 -0.587 -0.838) 1.064 11.132 ( 0.290 0.587 -0.838) 1.064 11.372 ( -0.678 -0.136 0.074) 0.696 11.372 ( -0.678 0.136 0.074) 0.696 11.422 ( 1.056 -1.434 1.237) 2.168 11.422 ( 1.056 1.434 1.237) 2.168 11.473 ( -0.277 -1.553 -1.639) 2.275 11.473 ( -0.277 1.553 -1.639) 2.275 ======================= Grid point 55 (32/32) ======================= q-point: (-0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -1.874 -4.227 2.610) 5.309 0.752 ( -1.874 4.227 2.610) 5.309 0.847 ( -0.917 -0.831 -1.356) 1.835 0.847 ( -0.917 0.831 -1.356) 1.835 0.947 ( -1.096 -2.128 2.560) 3.504 0.947 ( -1.096 2.128 2.560) 3.504 0.991 ( -2.049 -2.459 -0.643) 3.265 0.991 ( -2.049 2.459 -0.643) 3.265 1.071 ( 4.282 -4.922 -0.658) 6.557 1.071 ( 4.282 4.922 -0.658) 6.557 1.113 ( 0.330 -3.057 -1.040) 3.246 1.113 ( 0.330 3.057 -1.040) 3.246 1.175 ( 0.248 -1.959 0.986) 2.207 1.175 ( 0.248 1.959 0.986) 2.207 1.218 ( 0.087 -3.894 0.835) 3.984 1.218 ( 0.087 3.894 0.835) 3.984 1.283 ( 2.912 -1.204 -0.275) 3.163 1.283 ( 2.912 1.204 -0.275) 3.163 1.368 ( -1.916 -1.989 -0.598) 2.826 1.368 ( -1.916 1.989 -0.598) 2.826 1.495 ( 0.975 -2.005 -0.662) 2.326 1.495 ( 0.975 2.005 -0.662) 2.326 1.547 ( -0.657 -1.277 -0.515) 1.526 1.547 ( -0.657 1.278 -0.515) 1.526 1.631 ( 1.369 -0.277 7.228) 7.361 1.631 ( 1.369 0.277 7.228) 7.361 1.758 ( 1.731 -3.687 -2.390) 4.722 1.758 ( 1.731 3.687 -2.390) 4.722 1.847 ( -2.277 -1.983 0.076) 3.021 1.847 ( -2.277 1.983 0.076) 3.021 1.955 ( -1.984 -2.008 -2.733) 3.929 1.955 ( -1.984 2.008 -2.733) 3.929 2.126 ( -4.198 -2.905 1.754) 5.399 2.126 ( -4.198 2.905 1.754) 5.399 2.206 ( 1.018 -3.245 -0.045) 3.401 2.206 ( 1.018 3.245 -0.045) 3.401 2.322 ( -0.159 -4.125 -0.712) 4.189 2.322 ( -0.159 4.125 -0.712) 4.189 2.380 ( -0.911 -3.635 -1.695) 4.113 2.380 ( -0.911 3.635 -1.695) 4.113 2.457 ( 0.841 -1.068 0.540) 1.463 2.457 ( 0.841 1.068 0.540) 1.463 2.564 ( 2.874 -1.693 1.021) 3.488 2.564 ( 2.874 1.693 1.021) 3.488 2.594 ( 0.431 -1.999 -1.403) 2.480 2.594 ( 0.431 1.999 -1.403) 2.480 2.686 ( 1.060 -0.152 0.229) 1.095 2.686 ( 1.060 0.152 0.229) 1.095 2.772 ( -2.445 -1.743 -1.038) 3.177 2.772 ( -2.445 1.743 -1.038) 3.177 2.855 ( -0.094 -1.411 0.956) 1.707 2.855 ( -0.094 1.411 0.956) 1.707 2.932 ( 0.042 -2.172 0.185) 2.180 2.932 ( 0.042 2.172 0.185) 2.180 3.066 ( -1.303 -1.249 0.165) 1.812 3.066 ( -1.303 1.249 0.165) 1.812 3.136 ( 3.979 -0.781 -1.715) 4.403 3.136 ( 3.979 0.781 -1.715) 4.403 3.191 ( -0.279 -0.334 1.547) 1.607 3.191 ( -0.279 0.334 1.547) 1.607 3.305 ( 1.733 -0.333 1.169) 2.117 3.305 ( 1.733 0.333 1.169) 2.117 3.408 ( 1.764 -0.373 -0.553) 1.886 3.408 ( 1.764 0.373 -0.553) 1.886 3.495 ( 1.712 -1.206 -0.019) 2.094 3.495 ( 1.712 1.206 -0.019) 2.094 3.596 ( -4.708 -2.076 -2.487) 5.715 3.596 ( -4.708 2.076 -2.487) 5.715 3.667 ( -0.894 -1.975 0.638) 2.260 3.667 ( -0.894 1.975 0.638) 2.260 3.817 ( 1.957 -0.787 -0.424) 2.151 3.817 ( 1.957 0.787 -0.424) 2.151 3.929 ( -0.054 -2.875 0.647) 2.947 3.929 ( -0.054 2.875 0.647) 2.947 3.976 ( -0.230 -1.165 -0.347) 1.237 3.976 ( -0.230 1.165 -0.347) 1.237 4.179 ( -0.296 -0.981 0.418) 1.107 4.179 ( -0.296 0.981 0.418) 1.107 4.210 ( 0.794 -1.286 -1.425) 2.077 4.210 ( 0.794 1.286 -1.425) 2.077 4.309 ( -1.442 -2.018 -0.510) 2.532 4.309 ( -1.442 2.018 -0.510) 2.532 4.493 ( -0.289 -1.294 0.572) 1.443 4.493 ( -0.289 1.294 0.572) 1.443 4.830 ( -1.025 -1.042 1.660) 2.212 4.830 ( -1.025 1.042 1.660) 2.212 4.919 ( 1.579 -1.939 -2.246) 3.362 4.919 ( 1.579 1.939 -2.246) 3.362 4.996 ( 0.924 -3.286 0.348) 3.431 4.996 ( 0.924 3.286 0.348) 3.431 5.066 ( -0.037 -2.827 -0.177) 2.833 5.066 ( -0.037 2.827 -0.177) 2.833 5.188 ( -1.876 -2.223 -0.000) 2.909 5.188 ( -1.876 2.223 -0.000) 2.909 5.235 ( 1.455 -1.121 -0.422) 1.884 5.235 ( 1.455 1.121 -0.422) 1.884 5.349 ( 0.914 -1.387 0.237) 1.678 5.349 ( 0.914 1.387 0.237) 1.678 5.433 ( -0.715 -1.153 2.127) 2.523 5.433 ( -0.715 1.153 2.127) 2.523 5.524 ( -1.779 -0.554 -1.116) 2.172 5.524 ( -1.779 0.554 -1.116) 2.172 5.697 ( 0.063 -0.492 -0.157) 0.520 5.697 ( 0.063 0.492 -0.157) 0.520 5.818 ( 0.610 -0.661 -0.166) 0.914 5.818 ( 0.610 0.661 -0.166) 0.914 6.419 ( 0.141 -0.676 -0.205) 0.720 6.419 ( 0.141 0.676 -0.205) 0.720 6.693 ( 0.092 -0.304 0.063) 0.324 6.693 ( 0.092 0.304 0.063) 0.324 7.069 ( -0.442 -0.505 -0.596) 0.897 7.069 ( -0.442 0.505 -0.596) 0.897 7.758 ( -0.565 -1.148 0.357) 1.328 7.758 ( -0.565 1.148 0.357) 1.328 7.785 ( -0.615 -1.595 -0.180) 1.719 7.785 ( -0.615 1.595 -0.180) 1.719 7.928 ( -2.489 -1.434 1.179) 3.105 7.928 ( -2.489 1.434 1.179) 3.105 8.183 ( 2.806 -1.456 -0.299) 3.176 8.183 ( 2.806 1.456 -0.299) 3.176 8.368 ( 1.282 -1.966 0.551) 2.411 8.368 ( 1.282 1.966 0.551) 2.411 8.566 ( -0.733 -1.898 -1.247) 2.387 8.566 ( -0.733 1.898 -1.247) 2.387 8.817 ( -0.493 -0.509 -0.674) 0.978 8.817 ( -0.493 0.509 -0.674) 0.978 8.938 ( 1.303 -0.276 -0.035) 1.332 8.938 ( 1.303 0.276 -0.035) 1.332 9.345 ( -0.519 -5.519 2.652) 6.145 9.345 ( -0.519 5.519 2.652) 6.145 9.405 ( 0.543 -4.864 -1.799) 5.215 9.405 ( 0.543 4.864 -1.799) 5.215 9.675 ( 0.746 -1.523 4.122) 4.458 9.675 ( 0.746 1.523 4.122) 4.458 9.743 ( -1.370 -1.925 0.835) 2.506 9.743 ( -1.370 1.925 0.835) 2.506 9.834 ( -1.547 -0.911 -3.325) 3.779 9.834 ( -1.547 0.911 -3.325) 3.779 9.863 ( 2.582 -0.468 -1.468) 3.007 9.863 ( 2.582 0.468 -1.468) 3.007 10.016 ( -0.493 -1.291 -0.231) 1.402 10.016 ( -0.493 1.291 -0.231) 1.402 10.065 ( -0.801 -0.086 -0.786) 1.126 10.065 ( -0.801 0.086 -0.786) 1.126 10.238 ( 0.314 -0.753 0.034) 0.816 10.238 ( 0.314 0.753 0.034) 0.816 10.339 ( -0.631 -1.232 0.651) 1.530 10.339 ( -0.631 1.232 0.651) 1.530 10.408 ( -0.334 -1.235 -0.092) 1.282 10.408 ( -0.334 1.235 -0.092) 1.282 10.475 ( 0.531 -0.434 -0.693) 0.975 10.475 ( 0.531 0.434 -0.693) 0.975 10.641 ( -1.680 -1.307 0.604) 2.213 10.641 ( -1.680 1.307 0.604) 2.213 10.773 ( 2.415 -0.572 -1.246) 2.777 10.773 ( 2.415 0.572 -1.246) 2.777 11.062 ( 0.118 -0.353 0.492) 0.617 11.062 ( 0.118 0.353 0.492) 0.617 11.102 ( -0.277 -0.288 1.325) 1.384 11.102 ( -0.277 0.288 1.325) 1.384 11.132 ( -0.206 -0.562 -0.780) 0.983 11.132 ( -0.206 0.562 -0.780) 0.983 11.372 ( 0.616 -1.093 0.097) 1.258 11.372 ( 0.616 1.093 0.097) 1.258 11.429 ( -0.803 -0.800 0.968) 1.491 11.429 ( -0.803 0.800 0.968) 1.491 11.467 ( 0.180 -1.193 -1.502) 1.926 11.467 ( 0.180 1.193 -1.502) 1.926 =================== 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 3/15120 10.0 1.098 1.925 1.465 0.000 0.050 0.000 3/15120 20.0 0.367 0.644 0.447 0.000 0.015 0.000 3/15120 30.0 0.236 0.391 0.265 0.000 0.009 0.000 3/15120 40.0 0.185 0.295 0.194 0.000 0.006 0.000 3/15120 50.0 0.156 0.245 0.157 0.000 0.004 0.000 3/15120 60.0 0.136 0.214 0.133 0.000 0.003 0.000 3/15120 70.0 0.122 0.193 0.117 0.000 0.003 0.000 3/15120 80.0 0.111 0.177 0.105 0.000 0.002 0.000 3/15120 90.0 0.102 0.163 0.096 0.000 0.002 0.000 3/15120 100.0 0.094 0.152 0.089 0.000 0.002 0.000 3/15120 110.0 0.088 0.143 0.084 0.000 0.001 0.000 3/15120 120.0 0.083 0.134 0.079 0.000 0.001 0.000 3/15120 130.0 0.078 0.127 0.074 0.000 0.001 0.000 3/15120 140.0 0.074 0.120 0.071 0.000 0.001 0.000 3/15120 150.0 0.070 0.114 0.067 0.000 0.001 0.000 3/15120 160.0 0.066 0.109 0.064 0.000 0.001 0.000 3/15120 170.0 0.063 0.104 0.062 0.000 0.001 0.000 3/15120 180.0 0.060 0.099 0.059 0.000 0.001 0.000 3/15120 190.0 0.058 0.095 0.057 0.000 0.001 0.000 3/15120 200.0 0.055 0.091 0.054 0.000 0.001 0.000 3/15120 210.0 0.053 0.088 0.052 0.000 0.001 0.000 3/15120 220.0 0.051 0.084 0.051 0.000 0.001 0.000 3/15120 230.0 0.049 0.081 0.049 0.000 0.001 0.000 3/15120 240.0 0.047 0.078 0.047 0.000 0.001 0.000 3/15120 250.0 0.046 0.076 0.046 0.000 0.001 0.000 3/15120 260.0 0.044 0.073 0.044 0.000 0.001 0.000 3/15120 270.0 0.043 0.071 0.043 0.000 0.001 0.000 3/15120 280.0 0.041 0.068 0.041 0.000 0.001 0.000 3/15120 290.0 0.040 0.066 0.040 0.000 0.001 0.000 3/15120 300.0 0.039 0.064 0.039 0.000 0.001 0.000 3/15120 310.0 0.038 0.062 0.038 0.000 0.001 0.000 3/15120 320.0 0.037 0.061 0.037 0.000 0.001 0.000 3/15120 330.0 0.036 0.059 0.036 0.000 0.001 0.000 3/15120 340.0 0.035 0.057 0.035 0.000 0.001 0.000 3/15120 350.0 0.034 0.056 0.034 0.000 0.001 0.000 3/15120 360.0 0.033 0.054 0.033 0.000 0.001 0.000 3/15120 370.0 0.032 0.053 0.032 0.000 0.001 0.000 3/15120 380.0 0.031 0.052 0.032 0.000 0.001 0.000 3/15120 390.0 0.030 0.051 0.031 0.000 0.001 0.000 3/15120 400.0 0.030 0.049 0.030 0.000 0.001 0.000 3/15120 410.0 0.029 0.048 0.030 0.000 0.001 0.000 3/15120 420.0 0.028 0.047 0.029 0.000 0.001 0.000 3/15120 430.0 0.028 0.046 0.028 0.000 0.001 0.000 3/15120 440.0 0.027 0.045 0.028 0.000 0.001 0.000 3/15120 450.0 0.027 0.044 0.027 0.000 0.001 0.000 3/15120 460.0 0.026 0.043 0.027 0.000 0.001 0.000 3/15120 470.0 0.026 0.042 0.026 0.000 0.001 0.000 3/15120 480.0 0.025 0.042 0.026 0.000 0.000 0.000 3/15120 490.0 0.025 0.041 0.025 0.000 0.000 0.000 3/15120 500.0 0.024 0.040 0.025 0.000 0.000 0.000 3/15120 510.0 0.024 0.039 0.024 0.000 0.000 0.000 3/15120 520.0 0.023 0.038 0.024 0.000 0.000 0.000 3/15120 530.0 0.023 0.038 0.023 0.000 0.000 0.000 3/15120 540.0 0.022 0.037 0.023 0.000 0.000 0.000 3/15120 550.0 0.022 0.036 0.022 0.000 0.000 0.000 3/15120 560.0 0.022 0.036 0.022 0.000 0.000 0.000 3/15120 570.0 0.021 0.035 0.022 0.000 0.000 0.000 3/15120 580.0 0.021 0.035 0.021 0.000 0.000 0.000 3/15120 590.0 0.020 0.034 0.021 0.000 0.000 0.000 3/15120 600.0 0.020 0.034 0.021 0.000 0.000 0.000 3/15120 610.0 0.020 0.033 0.020 0.000 0.000 0.000 3/15120 620.0 0.020 0.032 0.020 0.000 0.000 0.000 3/15120 630.0 0.019 0.032 0.020 0.000 0.000 0.000 3/15120 640.0 0.019 0.032 0.019 0.000 0.000 0.000 3/15120 650.0 0.019 0.031 0.019 0.000 0.000 0.000 3/15120 660.0 0.018 0.031 0.019 0.000 0.000 0.000 3/15120 670.0 0.018 0.030 0.019 0.000 0.000 0.000 3/15120 680.0 0.018 0.030 0.018 0.000 0.000 0.000 3/15120 690.0 0.018 0.029 0.018 0.000 0.000 0.000 3/15120 700.0 0.017 0.029 0.018 0.000 0.000 0.000 3/15120 710.0 0.017 0.028 0.018 0.000 0.000 0.000 3/15120 720.0 0.017 0.028 0.017 0.000 0.000 0.000 3/15120 730.0 0.017 0.028 0.017 0.000 0.000 0.000 3/15120 740.0 0.016 0.027 0.017 0.000 0.000 0.000 3/15120 750.0 0.016 0.027 0.017 0.000 0.000 0.000 3/15120 760.0 0.016 0.027 0.016 0.000 0.000 0.000 3/15120 770.0 0.016 0.026 0.016 0.000 0.000 0.000 3/15120 780.0 0.016 0.026 0.016 0.000 0.000 0.000 3/15120 790.0 0.015 0.026 0.016 0.000 0.000 0.000 3/15120 800.0 0.015 0.025 0.016 0.000 0.000 0.000 3/15120 810.0 0.015 0.025 0.015 0.000 0.000 0.000 3/15120 820.0 0.015 0.025 0.015 0.000 0.000 0.000 3/15120 830.0 0.015 0.024 0.015 0.000 0.000 0.000 3/15120 840.0 0.015 0.024 0.015 0.000 0.000 0.000 3/15120 850.0 0.014 0.024 0.015 0.000 0.000 0.000 3/15120 860.0 0.014 0.024 0.015 0.000 0.000 0.000 3/15120 870.0 0.014 0.023 0.014 0.000 0.000 0.000 3/15120 880.0 0.014 0.023 0.014 0.000 0.000 0.000 3/15120 890.0 0.014 0.023 0.014 0.000 0.000 0.000 3/15120 900.0 0.014 0.023 0.014 0.000 0.000 0.000 3/15120 910.0 0.013 0.022 0.014 0.000 0.000 0.000 3/15120 920.0 0.013 0.022 0.014 0.000 0.000 0.000 3/15120 930.0 0.013 0.022 0.014 0.000 0.000 0.000 3/15120 940.0 0.013 0.022 0.013 0.000 0.000 0.000 3/15120 950.0 0.013 0.021 0.013 0.000 0.000 0.000 3/15120 960.0 0.013 0.021 0.013 0.000 0.000 0.000 3/15120 970.0 0.013 0.021 0.013 0.000 0.000 0.000 3/15120 980.0 0.012 0.021 0.013 0.000 0.000 0.000 3/15120 990.0 0.012 0.021 0.013 0.000 0.000 0.000 3/15120 1000.0 0.012 0.020 0.013 0.000 0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m365.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:22:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|