----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:20:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.717508780155253 0.000000000000000 0.000000000000000 b 0.000000000000000 7.192553789999999 0.000000000000000 c -3.693014384628026 0.000000000000000 12.348251148144747 Atomic positions (fractional): *1 Na 0.60184694845174 0.31414029285827 0.37138242522108 22.990 2 Na 0.39815305154826 0.81414029285828 0.12861757477892 22.990 3 Na 0.39815305154826 0.68585970714172 0.62861757477892 22.990 4 Na 0.60184694845174 0.18585970714173 0.87138242522108 22.990 *5 Na 0.96058612786524 0.33338601114443 0.37973392072179 22.990 6 Na 0.03941387213476 0.83338601114443 0.12026607927821 22.990 7 Na 0.03941387213476 0.66661398885557 0.62026607927821 22.990 8 Na 0.96058612786524 0.16661398885557 0.87973392072179 22.990 *9 Ti 0.23279528556469 0.27367893066836 0.11508503166780 47.867 10 Ti 0.76720471443531 0.77367893066836 0.38491496833220 47.867 11 Ti 0.76720471443531 0.72632106933164 0.88491496833220 47.867 12 Ti 0.23279528556469 0.22632106933164 0.61508503166780 47.867 *13 Ti 0.28286909156128 0.19899463071751 0.87513689846272 47.867 14 Ti 0.71713090843872 0.69899463071751 0.62486310153728 47.867 15 Ti 0.71713090843872 0.80100536928249 0.12486310153728 47.867 16 Ti 0.28286909156128 0.30100536928249 0.37513689846272 47.867 *17 Se 0.17601774613786 0.01274597170348 0.99800854480801 78.960 18 Se 0.82398225386214 0.51274597170348 0.50199145519199 78.960 19 Se 0.82398225386214 0.98725402829652 0.00199145519199 78.960 20 Se 0.17601774613786 0.48725402829652 0.49800854480801 78.960 *21 Se 0.10226185892257 0.18701768183076 0.24290032979237 78.960 22 Se 0.89773814107743 0.68701768183076 0.25709967020763 78.960 23 Se 0.89773814107743 0.81298231816924 0.75709967020763 78.960 24 Se 0.10226185892257 0.31298231816924 0.74290032979237 78.960 *25 Se 0.23158979952435 0.99450240913529 0.46263472814707 78.960 26 Se 0.76841020047565 0.49450240913529 0.03736527185293 78.960 27 Se 0.76841020047565 0.00549759086471 0.53736527185293 78.960 28 Se 0.23158979952435 0.50549759086471 0.96263472814707 78.960 *29 Se 0.04551171587921 0.08361155451114 0.60314026356190 78.960 30 Se 0.95448828412079 0.58361155451114 0.89685973643810 78.960 31 Se 0.95448828412079 0.91638844548886 0.39685973643810 78.960 32 Se 0.04551171587921 0.41638844548886 0.10314026356190 78.960 *33 Se 0.41111059855493 0.91576886126335 0.90262622993396 78.960 34 Se 0.58888940144507 0.41576886126335 0.59737377006604 78.960 35 Se 0.58888940144507 0.08423113873665 0.09737377006604 78.960 36 Se 0.41111059855493 0.58423113873665 0.40262622993396 78.960 *37 Se 0.24885816928026 0.91697415753836 0.75095552161644 78.960 38 Se 0.75114183071974 0.41697415753836 0.74904447838356 78.960 39 Se 0.75114183071974 0.08302584246164 0.24904447838356 78.960 40 Se 0.24885816928026 0.58302584246164 0.25095552161644 78.960 *41 Se 0.38264967142832 0.37152403654669 0.77161191887292 78.960 42 Se 0.61735032857168 0.87152403654669 0.72838808112708 78.960 43 Se 0.61735032857168 0.62847596345331 0.22838808112708 78.960 44 Se 0.38264967142832 0.12847596345331 0.27161191887292 78.960 *45 Se 0.40116609002506 0.35562011064152 0.05027367569837 78.960 46 Se 0.59883390997494 0.85562011064152 0.44972632430164 78.960 47 Se 0.59883390997494 0.64437988935848 0.94972632430163 78.960 48 Se 0.40116609002506 0.14437988935848 0.55027367569837 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.717508780155253 0.000000000000000 0.000000000000000 b 0.000000000000000 7.192553789999999 0.000000000000000 c -3.693014384628026 0.000000000000000 12.348251148144747 Atomic positions (fractional): *1 Na 0.60184694845174 0.31414029285827 0.37138242522108 22.990 > 1 2 Na 0.39815305154826 0.81414029285828 0.12861757477892 22.990 > 2 3 Na 0.39815305154826 0.68585970714172 0.62861757477892 22.990 > 3 4 Na 0.60184694845174 0.18585970714173 0.87138242522108 22.990 > 4 *5 Na 0.96058612786524 0.33338601114443 0.37973392072179 22.990 > 5 6 Na 0.03941387213476 0.83338601114443 0.12026607927821 22.990 > 6 7 Na 0.03941387213476 0.66661398885557 0.62026607927821 22.990 > 7 8 Na 0.96058612786524 0.16661398885557 0.87973392072179 22.990 > 8 *9 Ti 0.23279528556469 0.27367893066836 0.11508503166780 47.867 > 9 10 Ti 0.76720471443531 0.77367893066836 0.38491496833220 47.867 > 10 11 Ti 0.76720471443531 0.72632106933164 0.88491496833220 47.867 > 11 12 Ti 0.23279528556469 0.22632106933164 0.61508503166780 47.867 > 12 *13 Ti 0.28286909156128 0.19899463071751 0.87513689846272 47.867 > 13 14 Ti 0.71713090843872 0.69899463071751 0.62486310153728 47.867 > 14 15 Ti 0.71713090843872 0.80100536928249 0.12486310153728 47.867 > 15 16 Ti 0.28286909156128 0.30100536928249 0.37513689846272 47.867 > 16 *17 Se 0.17601774613786 0.01274597170348 0.99800854480801 78.960 > 17 18 Se 0.82398225386214 0.51274597170348 0.50199145519199 78.960 > 18 19 Se 0.82398225386214 0.98725402829652 0.00199145519199 78.960 > 19 20 Se 0.17601774613786 0.48725402829652 0.49800854480801 78.960 > 20 *21 Se 0.10226185892257 0.18701768183076 0.24290032979237 78.960 > 21 22 Se 0.89773814107743 0.68701768183076 0.25709967020763 78.960 > 22 23 Se 0.89773814107743 0.81298231816924 0.75709967020763 78.960 > 23 24 Se 0.10226185892257 0.31298231816924 0.74290032979237 78.960 > 24 *25 Se 0.23158979952435 0.99450240913529 0.46263472814707 78.960 > 25 26 Se 0.76841020047565 0.49450240913529 0.03736527185293 78.960 > 26 27 Se 0.76841020047565 0.00549759086471 0.53736527185293 78.960 > 27 28 Se 0.23158979952435 0.50549759086471 0.96263472814707 78.960 > 28 *29 Se 0.04551171587921 0.08361155451114 0.60314026356190 78.960 > 29 30 Se 0.95448828412079 0.58361155451114 0.89685973643810 78.960 > 30 31 Se 0.95448828412079 0.91638844548886 0.39685973643810 78.960 > 31 32 Se 0.04551171587921 0.41638844548886 0.10314026356190 78.960 > 32 *33 Se 0.41111059855493 0.91576886126335 0.90262622993396 78.960 > 33 34 Se 0.58888940144507 0.41576886126335 0.59737377006604 78.960 > 34 35 Se 0.58888940144507 0.08423113873665 0.09737377006604 78.960 > 35 36 Se 0.41111059855493 0.58423113873665 0.40262622993396 78.960 > 36 *37 Se 0.24885816928026 0.91697415753836 0.75095552161644 78.960 > 37 38 Se 0.75114183071974 0.41697415753836 0.74904447838356 78.960 > 38 39 Se 0.75114183071974 0.08302584246164 0.24904447838356 78.960 > 39 40 Se 0.24885816928026 0.58302584246164 0.25095552161644 78.960 > 40 *41 Se 0.38264967142832 0.37152403654669 0.77161191887292 78.960 > 41 42 Se 0.61735032857168 0.87152403654669 0.72838808112708 78.960 > 42 43 Se 0.61735032857168 0.62847596345331 0.22838808112708 78.960 > 43 44 Se 0.38264967142832 0.12847596345331 0.27161191887292 78.960 > 44 *45 Se 0.40116609002506 0.35562011064152 0.05027367569837 78.960 > 45 46 Se 0.59883390997494 0.85562011064152 0.44972632430164 78.960 > 46 47 Se 0.59883390997494 0.64437988935848 0.94972632430163 78.960 > 47 48 Se 0.40116609002506 0.14437988935848 0.55027367569837 78.960 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.717508780155253 0.000000000000000 0.000000000000000 b 0.000000000000000 14.385107579999998 0.000000000000000 c -3.693014384628026 0.000000000000000 12.348251148144747 Atomic positions (fractional): *1 Na 0.60184694845174 0.15707014642914 0.37138242522108 22.990 > 1 2 Na 0.60184694845174 0.65707014642914 0.37138242522108 22.990 > 1 3 Na 0.39815305154826 0.40707014642914 0.12861757477892 22.990 > 2 4 Na 0.39815305154826 0.90707014642914 0.12861757477892 22.990 > 2 5 Na 0.39815305154826 0.34292985357086 0.62861757477892 22.990 > 3 6 Na 0.39815305154826 0.84292985357086 0.62861757477892 22.990 > 3 7 Na 0.60184694845174 0.09292985357086 0.87138242522108 22.990 > 4 8 Na 0.60184694845174 0.59292985357086 0.87138242522108 22.990 > 4 *9 Na 0.96058612786524 0.16669300557221 0.37973392072179 22.990 > 5 10 Na 0.96058612786524 0.66669300557221 0.37973392072179 22.990 > 5 11 Na 0.03941387213476 0.41669300557221 0.12026607927821 22.990 > 6 12 Na 0.03941387213476 0.91669300557221 0.12026607927821 22.990 > 6 13 Na 0.03941387213476 0.33330699442779 0.62026607927821 22.990 > 7 14 Na 0.03941387213476 0.83330699442779 0.62026607927821 22.990 > 7 15 Na 0.96058612786524 0.08330699442779 0.87973392072179 22.990 > 8 16 Na 0.96058612786524 0.58330699442779 0.87973392072179 22.990 > 8 *17 Ti 0.23279528556469 0.13683946533418 0.11508503166780 47.867 > 9 18 Ti 0.23279528556469 0.63683946533418 0.11508503166780 47.867 > 9 19 Ti 0.76720471443531 0.38683946533418 0.38491496833220 47.867 > 10 20 Ti 0.76720471443531 0.88683946533418 0.38491496833220 47.867 > 10 21 Ti 0.76720471443531 0.36316053466582 0.88491496833220 47.867 > 11 22 Ti 0.76720471443531 0.86316053466582 0.88491496833220 47.867 > 11 23 Ti 0.23279528556469 0.11316053466582 0.61508503166780 47.867 > 12 24 Ti 0.23279528556469 0.61316053466582 0.61508503166780 47.867 > 12 *25 Ti 0.28286909156128 0.09949731535875 0.87513689846272 47.867 > 13 26 Ti 0.28286909156128 0.59949731535875 0.87513689846272 47.867 > 13 27 Ti 0.71713090843872 0.34949731535875 0.62486310153728 47.867 > 14 28 Ti 0.71713090843872 0.84949731535875 0.62486310153728 47.867 > 14 29 Ti 0.71713090843872 0.40050268464125 0.12486310153728 47.867 > 15 30 Ti 0.71713090843872 0.90050268464125 0.12486310153728 47.867 > 15 31 Ti 0.28286909156128 0.15050268464125 0.37513689846272 47.867 > 16 32 Ti 0.28286909156128 0.65050268464125 0.37513689846272 47.867 > 16 *33 Se 0.17601774613786 0.00637298585174 0.99800854480801 78.960 > 17 34 Se 0.17601774613786 0.50637298585174 0.99800854480801 78.960 > 17 35 Se 0.82398225386214 0.25637298585174 0.50199145519199 78.960 > 18 36 Se 0.82398225386214 0.75637298585174 0.50199145519199 78.960 > 18 37 Se 0.82398225386214 0.49362701414826 0.00199145519199 78.960 > 19 38 Se 0.82398225386214 0.99362701414826 0.00199145519199 78.960 > 19 39 Se 0.17601774613786 0.24362701414826 0.49800854480801 78.960 > 20 40 Se 0.17601774613786 0.74362701414826 0.49800854480801 78.960 > 20 *41 Se 0.10226185892257 0.09350884091538 0.24290032979237 78.960 > 21 42 Se 0.10226185892257 0.59350884091538 0.24290032979237 78.960 > 21 43 Se 0.89773814107743 0.34350884091538 0.25709967020763 78.960 > 22 44 Se 0.89773814107743 0.84350884091538 0.25709967020763 78.960 > 22 45 Se 0.89773814107743 0.40649115908462 0.75709967020763 78.960 > 23 46 Se 0.89773814107743 0.90649115908462 0.75709967020763 78.960 > 23 47 Se 0.10226185892257 0.15649115908462 0.74290032979237 78.960 > 24 48 Se 0.10226185892257 0.65649115908462 0.74290032979237 78.960 > 24 *49 Se 0.23158979952435 0.49725120456765 0.46263472814707 78.960 > 25 50 Se 0.23158979952435 0.99725120456765 0.46263472814707 78.960 > 25 51 Se 0.76841020047565 0.24725120456765 0.03736527185293 78.960 > 26 52 Se 0.76841020047565 0.74725120456765 0.03736527185293 78.960 > 26 53 Se 0.76841020047565 0.00274879543235 0.53736527185293 78.960 > 27 54 Se 0.76841020047565 0.50274879543235 0.53736527185293 78.960 > 27 55 Se 0.23158979952435 0.25274879543235 0.96263472814707 78.960 > 28 56 Se 0.23158979952435 0.75274879543235 0.96263472814707 78.960 > 28 *57 Se 0.04551171587921 0.04180577725557 0.60314026356190 78.960 > 29 58 Se 0.04551171587921 0.54180577725557 0.60314026356190 78.960 > 29 59 Se 0.95448828412079 0.29180577725557 0.89685973643810 78.960 > 30 60 Se 0.95448828412079 0.79180577725557 0.89685973643810 78.960 > 30 61 Se 0.95448828412079 0.45819422274443 0.39685973643810 78.960 > 31 62 Se 0.95448828412079 0.95819422274443 0.39685973643810 78.960 > 31 63 Se 0.04551171587921 0.20819422274443 0.10314026356190 78.960 > 32 64 Se 0.04551171587921 0.70819422274443 0.10314026356190 78.960 > 32 *65 Se 0.41111059855493 0.45788443063167 0.90262622993396 78.960 > 33 66 Se 0.41111059855493 0.95788443063167 0.90262622993396 78.960 > 33 67 Se 0.58888940144507 0.20788443063167 0.59737377006604 78.960 > 34 68 Se 0.58888940144507 0.70788443063167 0.59737377006604 78.960 > 34 69 Se 0.58888940144507 0.04211556936833 0.09737377006604 78.960 > 35 70 Se 0.58888940144507 0.54211556936833 0.09737377006604 78.960 > 35 71 Se 0.41111059855493 0.29211556936833 0.40262622993396 78.960 > 36 72 Se 0.41111059855493 0.79211556936833 0.40262622993396 78.960 > 36 *73 Se 0.24885816928026 0.45848707876918 0.75095552161644 78.960 > 37 74 Se 0.24885816928026 0.95848707876918 0.75095552161644 78.960 > 37 75 Se 0.75114183071974 0.20848707876918 0.74904447838356 78.960 > 38 76 Se 0.75114183071974 0.70848707876918 0.74904447838356 78.960 > 38 77 Se 0.75114183071974 0.04151292123082 0.24904447838356 78.960 > 39 78 Se 0.75114183071974 0.54151292123082 0.24904447838356 78.960 > 39 79 Se 0.24885816928026 0.29151292123082 0.25095552161644 78.960 > 40 80 Se 0.24885816928026 0.79151292123082 0.25095552161644 78.960 > 40 *81 Se 0.38264967142832 0.18576201827334 0.77161191887292 78.960 > 41 82 Se 0.38264967142832 0.68576201827334 0.77161191887292 78.960 > 41 83 Se 0.61735032857168 0.43576201827334 0.72838808112708 78.960 > 42 84 Se 0.61735032857168 0.93576201827334 0.72838808112708 78.960 > 42 85 Se 0.61735032857168 0.31423798172666 0.22838808112708 78.960 > 43 86 Se 0.61735032857168 0.81423798172666 0.22838808112708 78.960 > 43 87 Se 0.38264967142832 0.06423798172666 0.27161191887292 78.960 > 44 88 Se 0.38264967142832 0.56423798172666 0.27161191887292 78.960 > 44 *89 Se 0.40116609002506 0.17781005532076 0.05027367569837 78.960 > 45 90 Se 0.40116609002506 0.67781005532076 0.05027367569837 78.960 > 45 91 Se 0.59883390997494 0.42781005532076 0.44972632430164 78.960 > 46 92 Se 0.59883390997494 0.92781005532076 0.44972632430164 78.960 > 46 93 Se 0.59883390997494 0.32218994467924 0.94972632430163 78.960 > 47 94 Se 0.59883390997494 0.82218994467924 0.94972632430163 78.960 > 47 95 Se 0.40116609002506 0.07218994467924 0.55027367569837 78.960 > 48 96 Se 0.40116609002506 0.57218994467924 0.55027367569837 78.960 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6239558 0.0000000 1.4935388 0.0000000 8.0492065 0.0000000 1.4935404 0.0000000 15.3266634 -------------------------- Born effective charges -------------------------- 1 Na 1.2187491 0.0939278 -0.0143243 -0.1264848 1.5396914 0.0437663 -0.0225591 -0.0910686 1.3232506 2 Na 1.2187491 -0.0939278 -0.0143243 0.1264848 1.5396914 -0.0437663 -0.0225591 0.0910686 1.3232506 3 Na 1.2187491 0.0939278 -0.0143243 -0.1264848 1.5396914 0.0437663 -0.0225591 -0.0910686 1.3232506 4 Na 1.2187491 -0.0939278 -0.0143243 0.1264848 1.5396914 -0.0437663 -0.0225591 0.0910686 1.3232506 5 Na 1.6009090 -0.1500574 0.1097930 -0.1453004 1.3918520 -0.0782482 0.0220802 0.1046534 1.2309762 6 Na 1.6009090 0.1500574 0.1097930 0.1453004 1.3918520 0.0782482 0.0220802 -0.1046534 1.2309762 7 Na 1.6009090 -0.1500574 0.1097930 -0.1453004 1.3918520 -0.0782482 0.0220802 0.1046534 1.2309762 8 Na 1.6009090 0.1500574 0.1097930 0.1453004 1.3918520 0.0782482 0.0220802 -0.1046534 1.2309762 9 Ti 1.7935363 -0.2238946 -0.7768233 -0.1966078 1.6978903 1.0348801 0.2086707 0.6357814 3.9307265 10 Ti 1.7935363 0.2238946 -0.7768233 0.1966078 1.6978903 -1.0348801 0.2086707 -0.6357814 3.9307265 11 Ti 1.7935363 -0.2238946 -0.7768233 -0.1966078 1.6978903 1.0348801 0.2086707 0.6357814 3.9307265 12 Ti 1.7935363 0.2238946 -0.7768233 0.1966078 1.6978903 -1.0348801 0.2086707 -0.6357814 3.9307265 13 Ti 1.9611688 -0.7184102 -1.2697406 -0.0625872 2.2577204 -0.2056282 -1.2953806 -1.2052659 3.5284608 14 Ti 1.9611688 0.7184102 -1.2697406 0.0625872 2.2577204 0.2056282 -1.2953806 1.2052659 3.5284608 15 Ti 1.9611688 -0.7184102 -1.2697406 -0.0625872 2.2577204 -0.2056282 -1.2953806 -1.2052659 3.5284608 16 Ti 1.9611688 0.7184102 -1.2697406 0.0625872 2.2577204 0.2056282 -1.2953806 1.2052659 3.5284608 17 Se -1.4893350 -0.3882918 0.6406415 -0.4577714 -2.1229642 -0.6351920 0.3539252 -0.6242766 -2.4716873 18 Se -1.4893350 0.3882918 0.6406415 0.4577714 -2.1229642 0.6351920 0.3539252 0.6242766 -2.4716873 19 Se -1.4893350 -0.3882918 0.6406415 -0.4577714 -2.1229642 -0.6351920 0.3539252 -0.6242766 -2.4716873 20 Se -1.4893350 0.3882918 0.6406415 0.4577714 -2.1229642 0.6351920 0.3539252 0.6242766 -2.4716873 21 Se -0.9940201 -0.1890677 0.4218183 0.0629859 0.1301613 -0.4293079 0.0771016 -0.8319701 -0.3402854 22 Se -0.9940201 0.1890677 0.4218183 -0.0629859 0.1301613 0.4293079 0.0771016 0.8319701 -0.3402854 23 Se -0.9940201 -0.1890677 0.4218183 0.0629859 0.1301613 -0.4293079 0.0771016 -0.8319701 -0.3402854 24 Se -0.9940201 0.1890677 0.4218183 -0.0629859 0.1301613 0.4293079 0.0771016 0.8319701 -0.3402854 25 Se -0.1570884 -0.5298093 -0.1327035 -0.2703870 -0.6806983 -0.0279122 -0.4243196 -0.4110109 -1.6794894 26 Se -0.1570884 0.5298093 -0.1327035 0.2703870 -0.6806983 0.0279122 -0.4243196 0.4110109 -1.6794894 27 Se -0.1570884 -0.5298093 -0.1327035 -0.2703870 -0.6806983 -0.0279122 -0.4243196 -0.4110109 -1.6794894 28 Se -0.1570884 0.5298093 -0.1327035 0.2703870 -0.6806983 0.0279122 -0.4243196 0.4110109 -1.6794894 29 Se -2.3038209 -0.0728548 -0.6126278 -0.4663830 -0.7504077 0.5180160 -1.0158657 0.7669443 -0.7860667 30 Se -2.3038209 0.0728548 -0.6126278 0.4663830 -0.7504077 -0.5180160 -1.0158657 -0.7669443 -0.7860667 31 Se -2.3038209 -0.0728548 -0.6126278 -0.4663830 -0.7504077 0.5180160 -1.0158657 0.7669443 -0.7860667 32 Se -2.3038209 0.0728548 -0.6126278 0.4663830 -0.7504077 -0.5180160 -1.0158657 -0.7669443 -0.7860667 33 Se -1.9209886 1.7867168 -0.6856245 1.1256727 -1.8035270 0.7788185 -0.5075035 1.3253905 -1.2164231 34 Se -1.9209886 -1.7867168 -0.6856245 -1.1256727 -1.8035270 -0.7788185 -0.5075035 -1.3253905 -1.2164231 35 Se -1.9209886 1.7867168 -0.6856245 1.1256727 -1.8035270 0.7788185 -0.5075035 1.3253905 -1.2164231 36 Se -1.9209886 -1.7867168 -0.6856245 -1.1256727 -1.8035270 -0.7788185 -0.5075035 -1.3253905 -1.2164231 37 Se 0.7328049 -0.4304653 1.3969959 -0.3152550 -1.2302361 -0.8911545 1.8100395 -0.9111788 0.1102940 38 Se 0.7328049 0.4304653 1.3969959 0.3152550 -1.2302361 0.8911545 1.8100395 0.9111788 0.1102940 39 Se 0.7328049 -0.4304653 1.3969959 -0.3152550 -1.2302361 -0.8911545 1.8100395 -0.9111788 0.1102940 40 Se 0.7328049 0.4304653 1.3969959 0.3152550 -1.2302361 0.8911545 1.8100395 0.9111788 0.1102940 41 Se -1.2619656 -0.4739435 0.3046641 -0.8431213 -1.1386702 0.5681344 -0.0033636 -0.1353434 -2.6050846 42 Se -1.2619656 0.4739435 0.3046641 0.8431213 -1.1386702 -0.5681344 -0.0033636 0.1353434 -2.6050846 43 Se -1.2619656 -0.4739435 0.3046641 -0.8431213 -1.1386702 0.5681344 -0.0033636 -0.1353434 -2.6050846 44 Se -1.2619656 0.4739435 0.3046641 0.8431213 -1.1386702 -0.5681344 -0.0033636 0.1353434 -2.6050846 45 Se 0.8200504 -1.5937903 0.6179314 -1.1600790 0.7091880 -0.7489035 0.7971748 -1.7261115 -1.0246716 46 Se 0.8200504 1.5937903 0.6179314 1.1600790 0.7091880 0.7489035 0.7971748 1.7261115 -1.0246716 47 Se 0.8200504 -1.5937903 0.6179314 -1.1600790 0.7091880 -0.7489035 0.7971748 -1.7261115 -1.0246716 48 Se 0.8200504 1.5937903 0.6179314 1.1600790 0.7091880 0.7489035 0.7971748 1.7261115 -1.0246716 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5292 Number of blocks in projector: 5292 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (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: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (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: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (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: 1000 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1152 / 1152 (1) 143 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. Tree of FC basis block matrices: - (5292, 5185), data: False |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 9), data: (500, 21) @ (21, 9) |-- (250, 241), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 28), data: (1152, 51) @ (51, 28) |-- (152, 143), data: True |-- (500, 481), data: False |-- (500, 15), data: (500, 34) @ (34, 15) |-- (250, 235), data: True |-- (250, 231), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), 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 |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), 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 ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1440 - Time: 1.271 Solver_block: 200 / 1440 - Time: 1.027 Solver_block: 300 / 1440 - Time: 1.011 Solver_block: 400 / 1440 - Time: 1.016 Solver_block: 500 / 1440 - Time: 1.017 Solver_block: 600 / 1440 - Time: 1.016 Solver_block: 700 / 1440 - Time: 1.014 Solver_block: 800 / 1440 - Time: 1.014 Solver_block: 900 / 1440 - Time: 1.026 Solver_block: 1000 / 1440 - Time: 1.016 Solver_block: 1100 / 1440 - Time: 1.020 Solver_block: 1200 / 1440 - Time: 1.003 Solver_block: 1300 / 1440 - Time: 1.023 Solver_block: 1400 / 1440 - Time: 1.014 Solver_block: 1440 / 1440 - Time: 0.502 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.389 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5292 Number of blocks in projector: 5292 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (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: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (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: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (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: 1000 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1152 / 1152 (1) 143 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. Tree of FC basis block matrices: - (5292, 5185), data: False |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 9), data: (500, 21) @ (21, 9) |-- (250, 241), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 28), data: (1152, 51) @ (51, 28) |-- (152, 143), data: True |-- (500, 481), data: False |-- (500, 15), data: (500, 34) @ (34, 15) |-- (250, 235), data: True |-- (250, 231), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), 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 |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), 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 Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:21:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:21:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 12.717508780155253 0.000000000000000 0.000000000000000 b 0.000000000000000 7.192553789999999 0.000000000000000 c -3.693014384628026 0.000000000000000 12.348251148144747 Atomic positions (fractional): 1 Na 0.60184694845174 0.31414029285827 0.37138242522108 22.990 2 Na 0.39815305154826 0.81414029285828 0.12861757477892 22.990 3 Na 0.39815305154826 0.68585970714172 0.62861757477892 22.990 4 Na 0.60184694845174 0.18585970714173 0.87138242522108 22.990 5 Na 0.96058612786524 0.33338601114443 0.37973392072179 22.990 6 Na 0.03941387213476 0.83338601114443 0.12026607927821 22.990 7 Na 0.03941387213476 0.66661398885557 0.62026607927821 22.990 8 Na 0.96058612786524 0.16661398885557 0.87973392072179 22.990 9 Ti 0.23279528556469 0.27367893066836 0.11508503166780 47.867 10 Ti 0.76720471443531 0.77367893066836 0.38491496833220 47.867 11 Ti 0.76720471443531 0.72632106933164 0.88491496833220 47.867 12 Ti 0.23279528556469 0.22632106933164 0.61508503166780 47.867 13 Ti 0.28286909156128 0.19899463071751 0.87513689846272 47.867 14 Ti 0.71713090843872 0.69899463071751 0.62486310153728 47.867 15 Ti 0.71713090843872 0.80100536928249 0.12486310153728 47.867 16 Ti 0.28286909156128 0.30100536928249 0.37513689846272 47.867 17 Se 0.17601774613786 0.01274597170348 0.99800854480801 78.960 18 Se 0.82398225386214 0.51274597170348 0.50199145519199 78.960 19 Se 0.82398225386214 0.98725402829652 0.00199145519199 78.960 20 Se 0.17601774613786 0.48725402829652 0.49800854480801 78.960 21 Se 0.10226185892257 0.18701768183076 0.24290032979237 78.960 22 Se 0.89773814107743 0.68701768183076 0.25709967020763 78.960 23 Se 0.89773814107743 0.81298231816924 0.75709967020763 78.960 24 Se 0.10226185892257 0.31298231816924 0.74290032979237 78.960 25 Se 0.23158979952435 0.99450240913529 0.46263472814707 78.960 26 Se 0.76841020047565 0.49450240913529 0.03736527185293 78.960 27 Se 0.76841020047565 0.00549759086471 0.53736527185293 78.960 28 Se 0.23158979952435 0.50549759086471 0.96263472814707 78.960 29 Se 0.04551171587921 0.08361155451114 0.60314026356190 78.960 30 Se 0.95448828412079 0.58361155451114 0.89685973643810 78.960 31 Se 0.95448828412079 0.91638844548886 0.39685973643810 78.960 32 Se 0.04551171587921 0.41638844548886 0.10314026356190 78.960 33 Se 0.41111059855493 0.91576886126335 0.90262622993396 78.960 34 Se 0.58888940144507 0.41576886126335 0.59737377006604 78.960 35 Se 0.58888940144507 0.08423113873665 0.09737377006604 78.960 36 Se 0.41111059855493 0.58423113873665 0.40262622993396 78.960 37 Se 0.24885816928026 0.91697415753836 0.75095552161644 78.960 38 Se 0.75114183071974 0.41697415753836 0.74904447838356 78.960 39 Se 0.75114183071974 0.08302584246164 0.24904447838356 78.960 40 Se 0.24885816928026 0.58302584246164 0.25095552161644 78.960 41 Se 0.38264967142832 0.37152403654669 0.77161191887292 78.960 42 Se 0.61735032857168 0.87152403654669 0.72838808112708 78.960 43 Se 0.61735032857168 0.62847596345331 0.22838808112708 78.960 44 Se 0.38264967142832 0.12847596345331 0.27161191887292 78.960 45 Se 0.40116609002506 0.35562011064152 0.05027367569837 78.960 46 Se 0.59883390997494 0.85562011064152 0.44972632430164 78.960 47 Se 0.59883390997494 0.64437988935848 0.94972632430163 78.960 48 Se 0.40116609002506 0.14437988935848 0.55027367569837 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.717508780155253 0.000000000000000 0.000000000000000 b 0.000000000000000 14.385107579999998 0.000000000000000 c -3.693014384628026 0.000000000000000 12.348251148144747 Atomic positions (fractional): 1 Na 0.60184694845174 0.15707014642914 0.37138242522108 22.990 > 1 2 Na 0.60184694845174 0.65707014642914 0.37138242522108 22.990 > 1 3 Na 0.39815305154826 0.40707014642914 0.12861757477892 22.990 > 3 4 Na 0.39815305154826 0.90707014642914 0.12861757477892 22.990 > 3 5 Na 0.39815305154826 0.34292985357086 0.62861757477892 22.990 > 5 6 Na 0.39815305154826 0.84292985357086 0.62861757477892 22.990 > 5 7 Na 0.60184694845174 0.09292985357086 0.87138242522108 22.990 > 7 8 Na 0.60184694845174 0.59292985357086 0.87138242522108 22.990 > 7 9 Na 0.96058612786524 0.16669300557221 0.37973392072179 22.990 > 9 10 Na 0.96058612786524 0.66669300557221 0.37973392072179 22.990 > 9 11 Na 0.03941387213476 0.41669300557221 0.12026607927821 22.990 > 11 12 Na 0.03941387213476 0.91669300557221 0.12026607927821 22.990 > 11 13 Na 0.03941387213476 0.33330699442779 0.62026607927821 22.990 > 13 14 Na 0.03941387213476 0.83330699442779 0.62026607927821 22.990 > 13 15 Na 0.96058612786524 0.08330699442779 0.87973392072179 22.990 > 15 16 Na 0.96058612786524 0.58330699442779 0.87973392072179 22.990 > 15 17 Ti 0.23279528556469 0.13683946533418 0.11508503166780 47.867 > 17 18 Ti 0.23279528556469 0.63683946533418 0.11508503166780 47.867 > 17 19 Ti 0.76720471443531 0.38683946533418 0.38491496833220 47.867 > 19 20 Ti 0.76720471443531 0.88683946533418 0.38491496833220 47.867 > 19 21 Ti 0.76720471443531 0.36316053466582 0.88491496833220 47.867 > 21 22 Ti 0.76720471443531 0.86316053466582 0.88491496833220 47.867 > 21 23 Ti 0.23279528556469 0.11316053466582 0.61508503166780 47.867 > 23 24 Ti 0.23279528556469 0.61316053466582 0.61508503166780 47.867 > 23 25 Ti 0.28286909156128 0.09949731535875 0.87513689846272 47.867 > 25 26 Ti 0.28286909156128 0.59949731535875 0.87513689846272 47.867 > 25 27 Ti 0.71713090843872 0.34949731535875 0.62486310153728 47.867 > 27 28 Ti 0.71713090843872 0.84949731535875 0.62486310153728 47.867 > 27 29 Ti 0.71713090843872 0.40050268464125 0.12486310153728 47.867 > 29 30 Ti 0.71713090843872 0.90050268464125 0.12486310153728 47.867 > 29 31 Ti 0.28286909156128 0.15050268464125 0.37513689846272 47.867 > 31 32 Ti 0.28286909156128 0.65050268464125 0.37513689846272 47.867 > 31 33 Se 0.17601774613786 0.00637298585174 0.99800854480801 78.960 > 33 34 Se 0.17601774613786 0.50637298585174 0.99800854480801 78.960 > 33 35 Se 0.82398225386214 0.25637298585174 0.50199145519199 78.960 > 35 36 Se 0.82398225386214 0.75637298585174 0.50199145519199 78.960 > 35 37 Se 0.82398225386214 0.49362701414826 0.00199145519199 78.960 > 37 38 Se 0.82398225386214 0.99362701414826 0.00199145519199 78.960 > 37 39 Se 0.17601774613786 0.24362701414826 0.49800854480801 78.960 > 39 40 Se 0.17601774613786 0.74362701414826 0.49800854480801 78.960 > 39 41 Se 0.10226185892257 0.09350884091538 0.24290032979237 78.960 > 41 42 Se 0.10226185892257 0.59350884091538 0.24290032979237 78.960 > 41 43 Se 0.89773814107743 0.34350884091538 0.25709967020763 78.960 > 43 44 Se 0.89773814107743 0.84350884091538 0.25709967020763 78.960 > 43 45 Se 0.89773814107743 0.40649115908462 0.75709967020763 78.960 > 45 46 Se 0.89773814107743 0.90649115908462 0.75709967020763 78.960 > 45 47 Se 0.10226185892257 0.15649115908462 0.74290032979237 78.960 > 47 48 Se 0.10226185892257 0.65649115908462 0.74290032979237 78.960 > 47 49 Se 0.23158979952435 0.49725120456765 0.46263472814707 78.960 > 49 50 Se 0.23158979952435 0.99725120456765 0.46263472814707 78.960 > 49 51 Se 0.76841020047565 0.24725120456765 0.03736527185293 78.960 > 51 52 Se 0.76841020047565 0.74725120456765 0.03736527185293 78.960 > 51 53 Se 0.76841020047565 0.00274879543235 0.53736527185293 78.960 > 53 54 Se 0.76841020047565 0.50274879543235 0.53736527185293 78.960 > 53 55 Se 0.23158979952435 0.25274879543235 0.96263472814707 78.960 > 55 56 Se 0.23158979952435 0.75274879543235 0.96263472814707 78.960 > 55 57 Se 0.04551171587921 0.04180577725557 0.60314026356190 78.960 > 57 58 Se 0.04551171587921 0.54180577725557 0.60314026356190 78.960 > 57 59 Se 0.95448828412079 0.29180577725557 0.89685973643810 78.960 > 59 60 Se 0.95448828412079 0.79180577725557 0.89685973643810 78.960 > 59 61 Se 0.95448828412079 0.45819422274443 0.39685973643810 78.960 > 61 62 Se 0.95448828412079 0.95819422274443 0.39685973643810 78.960 > 61 63 Se 0.04551171587921 0.20819422274443 0.10314026356190 78.960 > 63 64 Se 0.04551171587921 0.70819422274443 0.10314026356190 78.960 > 63 65 Se 0.41111059855493 0.45788443063167 0.90262622993396 78.960 > 65 66 Se 0.41111059855493 0.95788443063167 0.90262622993396 78.960 > 65 67 Se 0.58888940144507 0.20788443063167 0.59737377006604 78.960 > 67 68 Se 0.58888940144507 0.70788443063167 0.59737377006604 78.960 > 67 69 Se 0.58888940144507 0.04211556936833 0.09737377006604 78.960 > 69 70 Se 0.58888940144507 0.54211556936833 0.09737377006604 78.960 > 69 71 Se 0.41111059855493 0.29211556936833 0.40262622993396 78.960 > 71 72 Se 0.41111059855493 0.79211556936833 0.40262622993396 78.960 > 71 73 Se 0.24885816928026 0.45848707876918 0.75095552161644 78.960 > 73 74 Se 0.24885816928026 0.95848707876918 0.75095552161644 78.960 > 73 75 Se 0.75114183071974 0.20848707876918 0.74904447838356 78.960 > 75 76 Se 0.75114183071974 0.70848707876918 0.74904447838356 78.960 > 75 77 Se 0.75114183071974 0.04151292123082 0.24904447838356 78.960 > 77 78 Se 0.75114183071974 0.54151292123082 0.24904447838356 78.960 > 77 79 Se 0.24885816928026 0.29151292123082 0.25095552161644 78.960 > 79 80 Se 0.24885816928026 0.79151292123082 0.25095552161644 78.960 > 79 81 Se 0.38264967142832 0.18576201827334 0.77161191887292 78.960 > 81 82 Se 0.38264967142832 0.68576201827334 0.77161191887292 78.960 > 81 83 Se 0.61735032857168 0.43576201827334 0.72838808112708 78.960 > 83 84 Se 0.61735032857168 0.93576201827334 0.72838808112708 78.960 > 83 85 Se 0.61735032857168 0.31423798172666 0.22838808112708 78.960 > 85 86 Se 0.61735032857168 0.81423798172666 0.22838808112708 78.960 > 85 87 Se 0.38264967142832 0.06423798172666 0.27161191887292 78.960 > 87 88 Se 0.38264967142832 0.56423798172666 0.27161191887292 78.960 > 87 89 Se 0.40116609002506 0.17781005532076 0.05027367569837 78.960 > 89 90 Se 0.40116609002506 0.67781005532076 0.05027367569837 78.960 > 89 91 Se 0.59883390997494 0.42781005532076 0.44972632430164 78.960 > 91 92 Se 0.59883390997494 0.92781005532076 0.44972632430164 78.960 > 91 93 Se 0.59883390997494 0.32218994467924 0.94972632430163 78.960 > 93 94 Se 0.59883390997494 0.82218994467924 0.94972632430163 78.960 > 93 95 Se 0.40116609002506 0.07218994467924 0.55027367569837 78.960 > 95 96 Se 0.40116609002506 0.57218994467924 0.55027367569837 78.960 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6239558 0.0000000 1.4935388 0.0000000 8.0492065 0.0000000 1.4935404 0.0000000 15.3266634 -------------------------- Born effective charges -------------------------- 1 Na 1.2187491 0.0939278 -0.0143243 -0.1264848 1.5396914 0.0437663 -0.0225591 -0.0910686 1.3232506 2 Na 1.2187491 -0.0939278 -0.0143243 0.1264848 1.5396914 -0.0437663 -0.0225591 0.0910686 1.3232506 3 Na 1.2187491 0.0939278 -0.0143243 -0.1264848 1.5396914 0.0437663 -0.0225591 -0.0910686 1.3232506 4 Na 1.2187491 -0.0939278 -0.0143243 0.1264848 1.5396914 -0.0437663 -0.0225591 0.0910686 1.3232506 5 Na 1.6009090 -0.1500574 0.1097930 -0.1453004 1.3918520 -0.0782482 0.0220802 0.1046534 1.2309762 6 Na 1.6009090 0.1500574 0.1097930 0.1453004 1.3918520 0.0782482 0.0220802 -0.1046534 1.2309762 7 Na 1.6009090 -0.1500574 0.1097930 -0.1453004 1.3918520 -0.0782482 0.0220802 0.1046534 1.2309762 8 Na 1.6009090 0.1500574 0.1097930 0.1453004 1.3918520 0.0782482 0.0220802 -0.1046534 1.2309762 9 Ti 1.7935363 -0.2238946 -0.7768233 -0.1966078 1.6978903 1.0348801 0.2086707 0.6357814 3.9307265 10 Ti 1.7935363 0.2238946 -0.7768233 0.1966078 1.6978903 -1.0348801 0.2086707 -0.6357814 3.9307265 11 Ti 1.7935363 -0.2238946 -0.7768233 -0.1966078 1.6978903 1.0348801 0.2086707 0.6357814 3.9307265 12 Ti 1.7935363 0.2238946 -0.7768233 0.1966078 1.6978903 -1.0348801 0.2086707 -0.6357814 3.9307265 13 Ti 1.9611688 -0.7184102 -1.2697406 -0.0625872 2.2577204 -0.2056282 -1.2953806 -1.2052659 3.5284608 14 Ti 1.9611688 0.7184102 -1.2697406 0.0625872 2.2577204 0.2056282 -1.2953806 1.2052659 3.5284608 15 Ti 1.9611688 -0.7184102 -1.2697406 -0.0625872 2.2577204 -0.2056282 -1.2953806 -1.2052659 3.5284608 16 Ti 1.9611688 0.7184102 -1.2697406 0.0625872 2.2577204 0.2056282 -1.2953806 1.2052659 3.5284608 17 Se -1.4893350 -0.3882918 0.6406415 -0.4577714 -2.1229642 -0.6351920 0.3539252 -0.6242766 -2.4716873 18 Se -1.4893350 0.3882918 0.6406415 0.4577714 -2.1229642 0.6351920 0.3539252 0.6242766 -2.4716873 19 Se -1.4893350 -0.3882918 0.6406415 -0.4577714 -2.1229642 -0.6351920 0.3539252 -0.6242766 -2.4716873 20 Se -1.4893350 0.3882918 0.6406415 0.4577714 -2.1229642 0.6351920 0.3539252 0.6242766 -2.4716873 21 Se -0.9940201 -0.1890677 0.4218183 0.0629859 0.1301613 -0.4293079 0.0771016 -0.8319701 -0.3402854 22 Se -0.9940201 0.1890677 0.4218183 -0.0629859 0.1301613 0.4293079 0.0771016 0.8319701 -0.3402854 23 Se -0.9940201 -0.1890677 0.4218183 0.0629859 0.1301613 -0.4293079 0.0771016 -0.8319701 -0.3402854 24 Se -0.9940201 0.1890677 0.4218183 -0.0629859 0.1301613 0.4293079 0.0771016 0.8319701 -0.3402854 25 Se -0.1570884 -0.5298093 -0.1327035 -0.2703870 -0.6806983 -0.0279122 -0.4243196 -0.4110109 -1.6794894 26 Se -0.1570884 0.5298093 -0.1327035 0.2703870 -0.6806983 0.0279122 -0.4243196 0.4110109 -1.6794894 27 Se -0.1570884 -0.5298093 -0.1327035 -0.2703870 -0.6806983 -0.0279122 -0.4243196 -0.4110109 -1.6794894 28 Se -0.1570884 0.5298093 -0.1327035 0.2703870 -0.6806983 0.0279122 -0.4243196 0.4110109 -1.6794894 29 Se -2.3038209 -0.0728548 -0.6126278 -0.4663830 -0.7504077 0.5180160 -1.0158657 0.7669443 -0.7860667 30 Se -2.3038209 0.0728548 -0.6126278 0.4663830 -0.7504077 -0.5180160 -1.0158657 -0.7669443 -0.7860667 31 Se -2.3038209 -0.0728548 -0.6126278 -0.4663830 -0.7504077 0.5180160 -1.0158657 0.7669443 -0.7860667 32 Se -2.3038209 0.0728548 -0.6126278 0.4663830 -0.7504077 -0.5180160 -1.0158657 -0.7669443 -0.7860667 33 Se -1.9209886 1.7867168 -0.6856245 1.1256727 -1.8035270 0.7788185 -0.5075035 1.3253905 -1.2164231 34 Se -1.9209886 -1.7867168 -0.6856245 -1.1256727 -1.8035270 -0.7788185 -0.5075035 -1.3253905 -1.2164231 35 Se -1.9209886 1.7867168 -0.6856245 1.1256727 -1.8035270 0.7788185 -0.5075035 1.3253905 -1.2164231 36 Se -1.9209886 -1.7867168 -0.6856245 -1.1256727 -1.8035270 -0.7788185 -0.5075035 -1.3253905 -1.2164231 37 Se 0.7328049 -0.4304653 1.3969959 -0.3152550 -1.2302361 -0.8911545 1.8100395 -0.9111788 0.1102940 38 Se 0.7328049 0.4304653 1.3969959 0.3152550 -1.2302361 0.8911545 1.8100395 0.9111788 0.1102940 39 Se 0.7328049 -0.4304653 1.3969959 -0.3152550 -1.2302361 -0.8911545 1.8100395 -0.9111788 0.1102940 40 Se 0.7328049 0.4304653 1.3969959 0.3152550 -1.2302361 0.8911545 1.8100395 0.9111788 0.1102940 41 Se -1.2619656 -0.4739435 0.3046641 -0.8431213 -1.1386702 0.5681344 -0.0033636 -0.1353434 -2.6050846 42 Se -1.2619656 0.4739435 0.3046641 0.8431213 -1.1386702 -0.5681344 -0.0033636 0.1353434 -2.6050846 43 Se -1.2619656 -0.4739435 0.3046641 -0.8431213 -1.1386702 0.5681344 -0.0033636 -0.1353434 -2.6050846 44 Se -1.2619656 0.4739435 0.3046641 0.8431213 -1.1386702 -0.5681344 -0.0033636 0.1353434 -2.6050846 45 Se 0.8200504 -1.5937903 0.6179314 -1.1600790 0.7091880 -0.7489035 0.7971748 -1.7261115 -1.0246716 46 Se 0.8200504 1.5937903 0.6179314 1.1600790 0.7091880 0.7489035 0.7971748 1.7261115 -1.0246716 47 Se 0.8200504 -1.5937903 0.6179314 -1.1600790 0.7091880 -0.7489035 0.7971748 -1.7261115 -1.0246716 48 Se 0.8200504 1.5937903 0.6179314 1.1600790 0.7091880 0.7489035 0.7971748 1.7261115 -1.0246716 ---------------------------------------------------------------------------- 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] 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] [-0.0029 0.0000 0.0096] [ 0.0029 0.0000 -0.0096] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:22:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:22:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.717508780155253 0.000000000000000 0.000000000000000 b 0.000000000000000 7.192553789999999 0.000000000000000 c -3.693014384628026 0.000000000000000 12.348251148144747 Atomic positions (fractional): 1 Na 0.60184694845174 0.31414029285827 0.37138242522108 22.990 2 Na 0.39815305154826 0.81414029285828 0.12861757477892 22.990 3 Na 0.39815305154826 0.68585970714172 0.62861757477892 22.990 4 Na 0.60184694845174 0.18585970714173 0.87138242522108 22.990 5 Na 0.96058612786524 0.33338601114443 0.37973392072179 22.990 6 Na 0.03941387213476 0.83338601114443 0.12026607927821 22.990 7 Na 0.03941387213476 0.66661398885557 0.62026607927821 22.990 8 Na 0.96058612786524 0.16661398885557 0.87973392072179 22.990 9 Ti 0.23279528556469 0.27367893066836 0.11508503166780 47.867 10 Ti 0.76720471443531 0.77367893066836 0.38491496833220 47.867 11 Ti 0.76720471443531 0.72632106933164 0.88491496833220 47.867 12 Ti 0.23279528556469 0.22632106933164 0.61508503166780 47.867 13 Ti 0.28286909156128 0.19899463071751 0.87513689846272 47.867 14 Ti 0.71713090843872 0.69899463071751 0.62486310153728 47.867 15 Ti 0.71713090843872 0.80100536928249 0.12486310153728 47.867 16 Ti 0.28286909156128 0.30100536928249 0.37513689846272 47.867 17 Se 0.17601774613786 0.01274597170348 0.99800854480801 78.960 18 Se 0.82398225386214 0.51274597170348 0.50199145519199 78.960 19 Se 0.82398225386214 0.98725402829652 0.00199145519199 78.960 20 Se 0.17601774613786 0.48725402829652 0.49800854480801 78.960 21 Se 0.10226185892257 0.18701768183076 0.24290032979237 78.960 22 Se 0.89773814107743 0.68701768183076 0.25709967020763 78.960 23 Se 0.89773814107743 0.81298231816924 0.75709967020763 78.960 24 Se 0.10226185892257 0.31298231816924 0.74290032979237 78.960 25 Se 0.23158979952435 0.99450240913529 0.46263472814707 78.960 26 Se 0.76841020047565 0.49450240913529 0.03736527185293 78.960 27 Se 0.76841020047565 0.00549759086471 0.53736527185293 78.960 28 Se 0.23158979952435 0.50549759086471 0.96263472814707 78.960 29 Se 0.04551171587921 0.08361155451114 0.60314026356190 78.960 30 Se 0.95448828412079 0.58361155451114 0.89685973643810 78.960 31 Se 0.95448828412079 0.91638844548886 0.39685973643810 78.960 32 Se 0.04551171587921 0.41638844548886 0.10314026356190 78.960 33 Se 0.41111059855493 0.91576886126335 0.90262622993396 78.960 34 Se 0.58888940144507 0.41576886126335 0.59737377006604 78.960 35 Se 0.58888940144507 0.08423113873665 0.09737377006604 78.960 36 Se 0.41111059855493 0.58423113873665 0.40262622993396 78.960 37 Se 0.24885816928026 0.91697415753836 0.75095552161644 78.960 38 Se 0.75114183071974 0.41697415753836 0.74904447838356 78.960 39 Se 0.75114183071974 0.08302584246164 0.24904447838356 78.960 40 Se 0.24885816928026 0.58302584246164 0.25095552161644 78.960 41 Se 0.38264967142832 0.37152403654669 0.77161191887292 78.960 42 Se 0.61735032857168 0.87152403654669 0.72838808112708 78.960 43 Se 0.61735032857168 0.62847596345331 0.22838808112708 78.960 44 Se 0.38264967142832 0.12847596345331 0.27161191887292 78.960 45 Se 0.40116609002506 0.35562011064152 0.05027367569837 78.960 46 Se 0.59883390997494 0.85562011064152 0.44972632430164 78.960 47 Se 0.59883390997494 0.64437988935848 0.94972632430163 78.960 48 Se 0.40116609002506 0.14437988935848 0.55027367569837 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.717508780155253 0.000000000000000 0.000000000000000 b 0.000000000000000 14.385107579999998 0.000000000000000 c -3.693014384628026 0.000000000000000 12.348251148144747 Atomic positions (fractional): 1 Na 0.60184694845174 0.15707014642914 0.37138242522108 22.990 > 1 2 Na 0.60184694845174 0.65707014642914 0.37138242522108 22.990 > 1 3 Na 0.39815305154826 0.40707014642914 0.12861757477892 22.990 > 3 4 Na 0.39815305154826 0.90707014642914 0.12861757477892 22.990 > 3 5 Na 0.39815305154826 0.34292985357086 0.62861757477892 22.990 > 5 6 Na 0.39815305154826 0.84292985357086 0.62861757477892 22.990 > 5 7 Na 0.60184694845174 0.09292985357086 0.87138242522108 22.990 > 7 8 Na 0.60184694845174 0.59292985357086 0.87138242522108 22.990 > 7 9 Na 0.96058612786524 0.16669300557221 0.37973392072179 22.990 > 9 10 Na 0.96058612786524 0.66669300557221 0.37973392072179 22.990 > 9 11 Na 0.03941387213476 0.41669300557221 0.12026607927821 22.990 > 11 12 Na 0.03941387213476 0.91669300557221 0.12026607927821 22.990 > 11 13 Na 0.03941387213476 0.33330699442779 0.62026607927821 22.990 > 13 14 Na 0.03941387213476 0.83330699442779 0.62026607927821 22.990 > 13 15 Na 0.96058612786524 0.08330699442779 0.87973392072179 22.990 > 15 16 Na 0.96058612786524 0.58330699442779 0.87973392072179 22.990 > 15 17 Ti 0.23279528556469 0.13683946533418 0.11508503166780 47.867 > 17 18 Ti 0.23279528556469 0.63683946533418 0.11508503166780 47.867 > 17 19 Ti 0.76720471443531 0.38683946533418 0.38491496833220 47.867 > 19 20 Ti 0.76720471443531 0.88683946533418 0.38491496833220 47.867 > 19 21 Ti 0.76720471443531 0.36316053466582 0.88491496833220 47.867 > 21 22 Ti 0.76720471443531 0.86316053466582 0.88491496833220 47.867 > 21 23 Ti 0.23279528556469 0.11316053466582 0.61508503166780 47.867 > 23 24 Ti 0.23279528556469 0.61316053466582 0.61508503166780 47.867 > 23 25 Ti 0.28286909156128 0.09949731535875 0.87513689846272 47.867 > 25 26 Ti 0.28286909156128 0.59949731535875 0.87513689846272 47.867 > 25 27 Ti 0.71713090843872 0.34949731535875 0.62486310153728 47.867 > 27 28 Ti 0.71713090843872 0.84949731535875 0.62486310153728 47.867 > 27 29 Ti 0.71713090843872 0.40050268464125 0.12486310153728 47.867 > 29 30 Ti 0.71713090843872 0.90050268464125 0.12486310153728 47.867 > 29 31 Ti 0.28286909156128 0.15050268464125 0.37513689846272 47.867 > 31 32 Ti 0.28286909156128 0.65050268464125 0.37513689846272 47.867 > 31 33 Se 0.17601774613786 0.00637298585174 0.99800854480801 78.960 > 33 34 Se 0.17601774613786 0.50637298585174 0.99800854480801 78.960 > 33 35 Se 0.82398225386214 0.25637298585174 0.50199145519199 78.960 > 35 36 Se 0.82398225386214 0.75637298585174 0.50199145519199 78.960 > 35 37 Se 0.82398225386214 0.49362701414826 0.00199145519199 78.960 > 37 38 Se 0.82398225386214 0.99362701414826 0.00199145519199 78.960 > 37 39 Se 0.17601774613786 0.24362701414826 0.49800854480801 78.960 > 39 40 Se 0.17601774613786 0.74362701414826 0.49800854480801 78.960 > 39 41 Se 0.10226185892257 0.09350884091538 0.24290032979237 78.960 > 41 42 Se 0.10226185892257 0.59350884091538 0.24290032979237 78.960 > 41 43 Se 0.89773814107743 0.34350884091538 0.25709967020763 78.960 > 43 44 Se 0.89773814107743 0.84350884091538 0.25709967020763 78.960 > 43 45 Se 0.89773814107743 0.40649115908462 0.75709967020763 78.960 > 45 46 Se 0.89773814107743 0.90649115908462 0.75709967020763 78.960 > 45 47 Se 0.10226185892257 0.15649115908462 0.74290032979237 78.960 > 47 48 Se 0.10226185892257 0.65649115908462 0.74290032979237 78.960 > 47 49 Se 0.23158979952435 0.49725120456765 0.46263472814707 78.960 > 49 50 Se 0.23158979952435 0.99725120456765 0.46263472814707 78.960 > 49 51 Se 0.76841020047565 0.24725120456765 0.03736527185293 78.960 > 51 52 Se 0.76841020047565 0.74725120456765 0.03736527185293 78.960 > 51 53 Se 0.76841020047565 0.00274879543235 0.53736527185293 78.960 > 53 54 Se 0.76841020047565 0.50274879543235 0.53736527185293 78.960 > 53 55 Se 0.23158979952435 0.25274879543235 0.96263472814707 78.960 > 55 56 Se 0.23158979952435 0.75274879543235 0.96263472814707 78.960 > 55 57 Se 0.04551171587921 0.04180577725557 0.60314026356190 78.960 > 57 58 Se 0.04551171587921 0.54180577725557 0.60314026356190 78.960 > 57 59 Se 0.95448828412079 0.29180577725557 0.89685973643810 78.960 > 59 60 Se 0.95448828412079 0.79180577725557 0.89685973643810 78.960 > 59 61 Se 0.95448828412079 0.45819422274443 0.39685973643810 78.960 > 61 62 Se 0.95448828412079 0.95819422274443 0.39685973643810 78.960 > 61 63 Se 0.04551171587921 0.20819422274443 0.10314026356190 78.960 > 63 64 Se 0.04551171587921 0.70819422274443 0.10314026356190 78.960 > 63 65 Se 0.41111059855493 0.45788443063167 0.90262622993396 78.960 > 65 66 Se 0.41111059855493 0.95788443063167 0.90262622993396 78.960 > 65 67 Se 0.58888940144507 0.20788443063167 0.59737377006604 78.960 > 67 68 Se 0.58888940144507 0.70788443063167 0.59737377006604 78.960 > 67 69 Se 0.58888940144507 0.04211556936833 0.09737377006604 78.960 > 69 70 Se 0.58888940144507 0.54211556936833 0.09737377006604 78.960 > 69 71 Se 0.41111059855493 0.29211556936833 0.40262622993396 78.960 > 71 72 Se 0.41111059855493 0.79211556936833 0.40262622993396 78.960 > 71 73 Se 0.24885816928026 0.45848707876918 0.75095552161644 78.960 > 73 74 Se 0.24885816928026 0.95848707876918 0.75095552161644 78.960 > 73 75 Se 0.75114183071974 0.20848707876918 0.74904447838356 78.960 > 75 76 Se 0.75114183071974 0.70848707876918 0.74904447838356 78.960 > 75 77 Se 0.75114183071974 0.04151292123082 0.24904447838356 78.960 > 77 78 Se 0.75114183071974 0.54151292123082 0.24904447838356 78.960 > 77 79 Se 0.24885816928026 0.29151292123082 0.25095552161644 78.960 > 79 80 Se 0.24885816928026 0.79151292123082 0.25095552161644 78.960 > 79 81 Se 0.38264967142832 0.18576201827334 0.77161191887292 78.960 > 81 82 Se 0.38264967142832 0.68576201827334 0.77161191887292 78.960 > 81 83 Se 0.61735032857168 0.43576201827334 0.72838808112708 78.960 > 83 84 Se 0.61735032857168 0.93576201827334 0.72838808112708 78.960 > 83 85 Se 0.61735032857168 0.31423798172666 0.22838808112708 78.960 > 85 86 Se 0.61735032857168 0.81423798172666 0.22838808112708 78.960 > 85 87 Se 0.38264967142832 0.06423798172666 0.27161191887292 78.960 > 87 88 Se 0.38264967142832 0.56423798172666 0.27161191887292 78.960 > 87 89 Se 0.40116609002506 0.17781005532076 0.05027367569837 78.960 > 89 90 Se 0.40116609002506 0.67781005532076 0.05027367569837 78.960 > 89 91 Se 0.59883390997494 0.42781005532076 0.44972632430164 78.960 > 91 92 Se 0.59883390997494 0.92781005532076 0.44972632430164 78.960 > 91 93 Se 0.59883390997494 0.32218994467924 0.94972632430163 78.960 > 93 94 Se 0.59883390997494 0.82218994467924 0.94972632430163 78.960 > 93 95 Se 0.40116609002506 0.07218994467924 0.55027367569837 78.960 > 95 96 Se 0.40116609002506 0.57218994467924 0.55027367569837 78.960 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.6239558 0.0000000 1.4935388 0.0000000 8.0492065 0.0000000 1.4935404 0.0000000 15.3266634 -------------------------- Born effective charges -------------------------- 1 Na 1.2187491 0.0939278 -0.0143243 -0.1264848 1.5396914 0.0437663 -0.0225591 -0.0910686 1.3232506 2 Na 1.2187491 -0.0939278 -0.0143243 0.1264848 1.5396914 -0.0437663 -0.0225591 0.0910686 1.3232506 3 Na 1.2187491 0.0939278 -0.0143243 -0.1264848 1.5396914 0.0437663 -0.0225591 -0.0910686 1.3232506 4 Na 1.2187491 -0.0939278 -0.0143243 0.1264848 1.5396914 -0.0437663 -0.0225591 0.0910686 1.3232506 5 Na 1.6009090 -0.1500574 0.1097930 -0.1453004 1.3918520 -0.0782482 0.0220802 0.1046534 1.2309762 6 Na 1.6009090 0.1500574 0.1097930 0.1453004 1.3918520 0.0782482 0.0220802 -0.1046534 1.2309762 7 Na 1.6009090 -0.1500574 0.1097930 -0.1453004 1.3918520 -0.0782482 0.0220802 0.1046534 1.2309762 8 Na 1.6009090 0.1500574 0.1097930 0.1453004 1.3918520 0.0782482 0.0220802 -0.1046534 1.2309762 9 Ti 1.7935363 -0.2238946 -0.7768233 -0.1966078 1.6978903 1.0348801 0.2086707 0.6357814 3.9307265 10 Ti 1.7935363 0.2238946 -0.7768233 0.1966078 1.6978903 -1.0348801 0.2086707 -0.6357814 3.9307265 11 Ti 1.7935363 -0.2238946 -0.7768233 -0.1966078 1.6978903 1.0348801 0.2086707 0.6357814 3.9307265 12 Ti 1.7935363 0.2238946 -0.7768233 0.1966078 1.6978903 -1.0348801 0.2086707 -0.6357814 3.9307265 13 Ti 1.9611688 -0.7184102 -1.2697406 -0.0625872 2.2577204 -0.2056282 -1.2953806 -1.2052659 3.5284608 14 Ti 1.9611688 0.7184102 -1.2697406 0.0625872 2.2577204 0.2056282 -1.2953806 1.2052659 3.5284608 15 Ti 1.9611688 -0.7184102 -1.2697406 -0.0625872 2.2577204 -0.2056282 -1.2953806 -1.2052659 3.5284608 16 Ti 1.9611688 0.7184102 -1.2697406 0.0625872 2.2577204 0.2056282 -1.2953806 1.2052659 3.5284608 17 Se -1.4893350 -0.3882918 0.6406415 -0.4577714 -2.1229642 -0.6351920 0.3539252 -0.6242766 -2.4716873 18 Se -1.4893350 0.3882918 0.6406415 0.4577714 -2.1229642 0.6351920 0.3539252 0.6242766 -2.4716873 19 Se -1.4893350 -0.3882918 0.6406415 -0.4577714 -2.1229642 -0.6351920 0.3539252 -0.6242766 -2.4716873 20 Se -1.4893350 0.3882918 0.6406415 0.4577714 -2.1229642 0.6351920 0.3539252 0.6242766 -2.4716873 21 Se -0.9940201 -0.1890677 0.4218183 0.0629859 0.1301613 -0.4293079 0.0771016 -0.8319701 -0.3402854 22 Se -0.9940201 0.1890677 0.4218183 -0.0629859 0.1301613 0.4293079 0.0771016 0.8319701 -0.3402854 23 Se -0.9940201 -0.1890677 0.4218183 0.0629859 0.1301613 -0.4293079 0.0771016 -0.8319701 -0.3402854 24 Se -0.9940201 0.1890677 0.4218183 -0.0629859 0.1301613 0.4293079 0.0771016 0.8319701 -0.3402854 25 Se -0.1570884 -0.5298093 -0.1327035 -0.2703870 -0.6806983 -0.0279122 -0.4243196 -0.4110109 -1.6794894 26 Se -0.1570884 0.5298093 -0.1327035 0.2703870 -0.6806983 0.0279122 -0.4243196 0.4110109 -1.6794894 27 Se -0.1570884 -0.5298093 -0.1327035 -0.2703870 -0.6806983 -0.0279122 -0.4243196 -0.4110109 -1.6794894 28 Se -0.1570884 0.5298093 -0.1327035 0.2703870 -0.6806983 0.0279122 -0.4243196 0.4110109 -1.6794894 29 Se -2.3038209 -0.0728548 -0.6126278 -0.4663830 -0.7504077 0.5180160 -1.0158657 0.7669443 -0.7860667 30 Se -2.3038209 0.0728548 -0.6126278 0.4663830 -0.7504077 -0.5180160 -1.0158657 -0.7669443 -0.7860667 31 Se -2.3038209 -0.0728548 -0.6126278 -0.4663830 -0.7504077 0.5180160 -1.0158657 0.7669443 -0.7860667 32 Se -2.3038209 0.0728548 -0.6126278 0.4663830 -0.7504077 -0.5180160 -1.0158657 -0.7669443 -0.7860667 33 Se -1.9209886 1.7867168 -0.6856245 1.1256727 -1.8035270 0.7788185 -0.5075035 1.3253905 -1.2164231 34 Se -1.9209886 -1.7867168 -0.6856245 -1.1256727 -1.8035270 -0.7788185 -0.5075035 -1.3253905 -1.2164231 35 Se -1.9209886 1.7867168 -0.6856245 1.1256727 -1.8035270 0.7788185 -0.5075035 1.3253905 -1.2164231 36 Se -1.9209886 -1.7867168 -0.6856245 -1.1256727 -1.8035270 -0.7788185 -0.5075035 -1.3253905 -1.2164231 37 Se 0.7328049 -0.4304653 1.3969959 -0.3152550 -1.2302361 -0.8911545 1.8100395 -0.9111788 0.1102940 38 Se 0.7328049 0.4304653 1.3969959 0.3152550 -1.2302361 0.8911545 1.8100395 0.9111788 0.1102940 39 Se 0.7328049 -0.4304653 1.3969959 -0.3152550 -1.2302361 -0.8911545 1.8100395 -0.9111788 0.1102940 40 Se 0.7328049 0.4304653 1.3969959 0.3152550 -1.2302361 0.8911545 1.8100395 0.9111788 0.1102940 41 Se -1.2619656 -0.4739435 0.3046641 -0.8431213 -1.1386702 0.5681344 -0.0033636 -0.1353434 -2.6050846 42 Se -1.2619656 0.4739435 0.3046641 0.8431213 -1.1386702 -0.5681344 -0.0033636 0.1353434 -2.6050846 43 Se -1.2619656 -0.4739435 0.3046641 -0.8431213 -1.1386702 0.5681344 -0.0033636 -0.1353434 -2.6050846 44 Se -1.2619656 0.4739435 0.3046641 0.8431213 -1.1386702 -0.5681344 -0.0033636 0.1353434 -2.6050846 45 Se 0.8200504 -1.5937903 0.6179314 -1.1600790 0.7091880 -0.7489035 0.7971748 -1.7261115 -1.0246716 46 Se 0.8200504 1.5937903 0.6179314 1.1600790 0.7091880 0.7489035 0.7971748 1.7261115 -1.0246716 47 Se 0.8200504 -1.5937903 0.6179314 -1.1600790 0.7091880 -0.7489035 0.7971748 -1.7261115 -1.0246716 48 Se 0.8200504 1.5937903 0.6179314 1.1600790 0.7091880 0.7489035 0.7971748 1.7261115 -1.0246716 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 295, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 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 0.957 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.175 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.600 ( 0.000 0.000 0.000) 0.000 4.606 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 6.762 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 0.000 0.000) 0.000 6.926 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.066 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 0.000) 0.000 7.424 ( 0.000 0.000 0.000) 0.000 7.426 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.587 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 0.000 0.000) 0.000 8.052 ( 0.000 0.000 0.000) 0.000 8.222 ( 0.000 0.000 0.000) 0.000 8.482 ( 0.000 0.000 0.000) 0.000 8.500 ( 0.000 0.000 0.000) 0.000 8.625 ( 0.000 0.000 0.000) 0.000 8.681 ( 0.000 0.000 0.000) 0.000 8.712 ( 0.000 0.000 0.000) 0.000 8.861 ( 0.000 0.000 0.000) 0.000 8.891 ( 0.000 0.000 0.000) 0.000 8.958 ( 0.000 0.000 0.000) 0.000 9.028 ( 0.000 0.000 0.000) 0.000 9.452 ( 0.000 0.000 0.000) 0.000 9.466 ( 0.000 0.000 0.000) 0.000 9.489 ( 0.000 0.000 0.000) 0.000 9.611 ( 0.000 0.000 0.000) 0.000 9.799 ( 0.000 0.000 0.000) 0.000 9.920 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.036 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 11.841 0.000 7.194) 13.855 0.384 ( 19.235 0.000 -0.805) 19.252 0.583 ( 22.881 0.000 15.733) 27.769 0.797 ( -10.496 0.000 -2.830) 10.870 0.980 ( -3.439 0.000 -0.820) 3.535 1.058 ( -7.890 0.000 6.141) 9.998 1.074 ( -1.414 0.000 -1.645) 2.169 1.119 ( -0.754 0.000 -8.419) 8.453 1.120 ( 4.536 0.000 0.245) 4.542 1.224 ( -2.171 0.000 3.069) 3.759 1.256 ( 0.983 0.000 5.692) 5.776 1.347 ( 0.101 0.000 -1.026) 1.031 1.351 ( 0.845 0.000 -8.857) 8.897 1.399 ( -1.268 0.000 5.480) 5.625 1.441 ( -0.192 0.000 -4.009) 4.014 1.576 ( -4.570 0.000 2.396) 5.160 1.646 ( -6.125 0.000 -3.751) 7.182 1.801 ( -7.073 0.000 -4.315) 8.285 1.822 ( 5.235 0.000 -1.404) 5.420 1.913 ( -1.157 0.000 0.098) 1.161 1.935 ( 3.646 0.000 3.982) 5.399 2.033 ( 2.102 0.000 -1.760) 2.742 2.093 ( 0.128 0.000 -1.585) 1.590 2.166 ( -2.548 0.000 -4.062) 4.795 2.194 ( 1.553 0.000 -1.902) 2.456 2.297 ( -0.507 0.000 -0.884) 1.019 2.315 ( -2.165 0.000 1.986) 2.938 2.367 ( -0.090 0.000 3.946) 3.947 2.416 ( 2.002 0.000 -1.012) 2.243 2.422 ( -4.578 0.000 1.878) 4.949 2.521 ( -2.393 0.000 -4.520) 5.114 2.585 ( 3.439 0.000 5.249) 6.275 2.628 ( -5.351 0.000 1.142) 5.472 2.645 ( 3.798 0.000 -0.693) 3.861 2.670 ( 0.032 0.000 2.758) 2.758 2.728 ( 2.200 0.000 1.479) 2.651 2.767 ( 0.935 0.000 3.142) 3.278 2.797 ( -1.861 0.000 0.639) 1.968 2.848 ( 1.194 0.000 -5.040) 5.180 2.857 ( -1.626 0.000 -3.878) 4.205 2.909 ( 4.055 0.000 1.623) 4.367 2.957 ( 0.904 0.000 -0.055) 0.905 2.995 ( -1.107 0.000 -1.204) 1.636 3.019 ( 0.982 0.000 7.354) 7.419 3.057 ( -2.595 0.000 -0.118) 2.598 3.075 ( -2.580 0.000 2.514) 3.602 3.143 ( 2.604 0.000 -0.559) 2.664 3.182 ( 1.675 0.000 -2.773) 3.239 3.196 ( 0.623 0.000 0.232) 0.664 3.243 ( -5.213 0.000 1.060) 5.320 3.304 ( 0.414 0.000 -0.182) 0.452 3.324 ( -1.344 0.000 0.379) 1.397 3.374 ( -0.164 0.000 -1.524) 1.533 3.392 ( -0.927 0.000 -1.419) 1.695 3.420 ( 1.790 0.000 0.164) 1.798 3.468 ( -1.880 0.000 -2.102) 2.820 3.488 ( 0.060 0.000 -3.206) 3.207 3.538 ( -0.124 0.000 -1.826) 1.831 3.567 ( -0.270 0.000 2.313) 2.328 3.571 ( -0.319 0.000 1.419) 1.454 3.576 ( 1.686 0.000 -2.460) 2.982 3.628 ( -0.459 0.000 1.997) 2.049 3.636 ( 1.326 0.000 2.640) 2.954 3.655 ( -1.469 0.000 -1.154) 1.868 3.676 ( 1.053 0.000 2.470) 2.685 3.698 ( 1.821 0.000 -0.149) 1.827 3.752 ( 1.078 0.000 0.506) 1.191 3.772 ( -3.662 0.000 0.509) 3.697 3.812 ( 3.171 0.000 1.060) 3.343 3.825 ( 2.061 0.000 -1.092) 2.332 3.861 ( 0.395 0.000 -0.013) 0.396 3.869 ( 0.525 0.000 -0.867) 1.013 3.918 ( 0.392 0.000 -1.662) 1.707 3.970 ( -0.253 0.000 3.919) 3.927 4.025 ( -0.823 0.000 -2.751) 2.872 4.050 ( 0.622 0.000 -0.802) 1.015 4.084 ( 1.523 0.000 0.282) 1.549 4.100 ( -0.205 0.000 -2.082) 2.092 4.142 ( -0.474 0.000 1.347) 1.428 4.163 ( -1.518 0.000 -1.236) 1.958 4.204 ( 2.167 0.000 1.981) 2.936 4.262 ( -1.064 0.000 2.404) 2.629 4.321 ( -0.641 0.000 -0.763) 0.996 4.363 ( 1.002 0.000 0.554) 1.145 4.397 ( 0.903 0.000 2.076) 2.263 4.408 ( 1.457 0.000 -1.166) 1.866 4.440 ( -0.147 0.000 -1.190) 1.199 4.482 ( 0.120 0.000 1.340) 1.345 4.525 ( 1.906 0.000 -1.366) 2.345 4.545 ( -0.269 0.000 -0.106) 0.290 4.556 ( 0.045 0.000 -0.530) 0.532 4.581 ( -1.954 0.000 0.526) 2.023 4.620 ( 0.979 0.000 0.922) 1.345 4.635 ( -1.441 0.000 -2.455) 2.847 4.638 ( -1.142 0.000 -0.027) 1.142 4.725 ( 0.729 0.000 0.639) 0.970 4.826 ( -0.455 0.000 -1.029) 1.125 4.885 ( 0.509 0.000 0.299) 0.590 4.936 ( -0.393 0.000 -0.332) 0.514 4.947 ( -0.406 0.000 0.267) 0.486 5.009 ( -0.912 0.000 2.726) 2.875 5.017 ( 0.589 0.000 -2.044) 2.127 5.081 ( -0.870 0.000 -0.342) 0.935 5.119 ( 0.208 0.000 -0.688) 0.719 5.185 ( -0.003 0.000 -0.146) 0.146 5.231 ( 0.358 0.000 -0.112) 0.375 5.241 ( 0.344 0.000 -1.652) 1.687 5.259 ( 1.308 0.000 -3.043) 3.313 6.694 ( 2.182 0.000 1.182) 2.481 6.759 ( -0.188 0.000 -0.147) 0.238 6.845 ( -2.899 0.000 -1.743) 3.383 6.846 ( -0.738 0.000 1.968) 2.101 6.863 ( -0.302 0.000 1.653) 1.680 6.955 ( 1.310 0.000 1.012) 1.655 6.975 ( 0.004 0.000 -2.267) 2.267 7.071 ( 1.958 0.000 -1.601) 2.529 7.097 ( 2.044 0.000 0.924) 2.243 7.164 ( -1.335 0.000 1.380) 1.921 7.283 ( -1.445 0.000 -0.384) 1.496 7.352 ( -3.691 0.000 -0.995) 3.823 7.454 ( 1.839 0.000 1.489) 2.366 7.539 ( 4.876 0.000 -2.466) 5.464 7.621 ( -1.752 0.000 5.479) 5.753 7.767 ( -1.466 0.000 -1.548) 2.131 7.979 ( -0.451 0.000 1.021) 1.116 8.061 ( -1.048 0.000 1.430) 1.773 8.219 ( -0.219 0.000 -0.247) 0.330 8.483 ( 0.122 0.000 -0.126) 0.175 8.499 ( -0.350 0.000 1.106) 1.160 8.639 ( 0.949 0.000 0.541) 1.092 8.679 ( 0.033 0.000 -0.623) 0.624 8.685 ( -2.720 0.000 0.776) 2.829 8.920 ( 2.258 0.000 -1.196) 2.555 8.960 ( 0.045 0.000 0.249) 0.253 8.992 ( 2.280 0.000 -7.137) 7.492 9.024 ( -0.139 0.000 -0.431) 0.453 9.438 ( -0.813 0.000 -1.779) 1.956 9.512 ( 1.446 0.000 0.422) 1.506 9.523 ( 1.278 0.000 2.027) 2.396 9.594 ( -1.631 0.000 -0.079) 1.633 9.800 ( 0.287 0.000 -0.762) 0.814 9.913 ( -0.631 0.000 0.379) 0.736 10.029 ( 0.056 0.000 0.046) 0.072 10.034 ( -0.252 0.000 0.470) 0.534 ======================= Grid point 2 (3/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -0.000 0.000 -0.000) 0.000 0.590 ( 0.000 0.000 0.000) 0.000 0.703 ( -0.000 0.000 -0.000) 0.000 0.768 ( 0.000 0.000 -0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 -0.000) 0.000 1.095 ( 0.000 0.000 -0.000) 0.000 1.116 ( 0.000 0.000 -0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.235 ( -0.000 0.000 -0.000) 0.000 1.300 ( 0.000 0.000 -0.000) 0.000 1.318 ( 0.000 0.000 -0.000) 0.000 1.448 ( -0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 -0.000) 0.000 1.506 ( 0.000 0.000 -0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 -0.000) 0.000 2.009 ( -0.000 0.000 -0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 -0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 -0.000) 0.000 2.289 ( 0.000 0.000 -0.000) 0.000 2.310 ( 0.000 0.000 -0.000) 0.000 2.333 ( 0.000 0.000 -0.000) 0.000 2.378 ( 0.000 0.000 -0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 -0.000) 0.000 2.552 ( 0.000 0.000 -0.000) 0.000 2.671 ( 0.000 0.000 -0.000) 0.000 2.687 ( 0.000 0.000 -0.000) 0.000 2.697 ( 0.000 0.000 -0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 -0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 -0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.926 ( -0.000 0.000 -0.000) 0.000 2.959 ( 0.000 0.000 -0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 -0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 -0.000) 0.000 3.187 ( 0.000 0.000 -0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.232 ( -0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 -0.000) 0.000 3.318 ( 0.000 0.000 -0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.400 ( -0.000 0.000 -0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 -0.000) 0.000 3.544 ( 0.000 0.000 -0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 -0.000) 0.000 3.580 ( 0.000 0.000 -0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 -0.000) 0.000 3.672 ( -0.000 0.000 -0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 -0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.748 ( -0.000 0.000 -0.000) 0.000 3.834 ( 0.000 0.000 -0.000) 0.000 3.856 ( 0.000 0.000 -0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 -0.000) 0.000 3.903 ( 0.000 0.000 -0.000) 0.000 3.991 ( 0.000 0.000 -0.000) 0.000 4.006 ( 0.000 0.000 -0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 -0.000) 0.000 4.100 ( 0.000 0.000 -0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.175 ( 0.000 0.000 -0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 -0.000) 0.000 4.309 ( 0.000 0.000 -0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 -0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 -0.000) 0.000 4.489 ( 0.000 0.000 -0.000) 0.000 4.522 ( 0.000 0.000 -0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 -0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 -0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 -0.000) 0.000 4.815 ( 0.000 0.000 -0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.928 ( 0.000 0.000 0.000) 0.000 4.943 ( 0.000 0.000 -0.000) 0.000 5.009 ( 0.000 0.000 -0.000) 0.000 5.016 ( 0.000 0.000 -0.000) 0.000 5.069 ( 0.000 0.000 -0.000) 0.000 5.118 ( 0.000 0.000 -0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 -0.000) 0.000 5.263 ( 0.000 0.000 -0.000) 0.000 6.745 ( 0.000 0.000 -0.000) 0.000 6.757 ( 0.000 0.000 -0.000) 0.000 6.787 ( 0.000 0.000 -0.000) 0.000 6.845 ( 0.000 0.000 -0.000) 0.000 6.864 ( 0.000 0.000 -0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 -0.000) 0.000 7.086 ( 0.000 0.000 -0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 -0.000) 0.000 7.259 ( 0.000 0.000 -0.000) 0.000 7.306 ( 0.000 0.000 -0.000) 0.000 7.484 ( 0.000 0.000 -0.000) 0.000 7.589 ( -0.000 0.000 0.000) 0.000 7.615 ( 0.000 0.000 -0.000) 0.000 7.741 ( 0.000 0.000 0.000) 0.000 7.977 ( 0.000 0.000 -0.000) 0.000 8.053 ( 0.000 0.000 -0.000) 0.000 8.215 ( 0.000 0.000 -0.000) 0.000 8.484 ( 0.000 0.000 -0.000) 0.000 8.499 ( 0.000 0.000 -0.000) 0.000 8.654 ( 0.000 0.000 -0.000) 0.000 8.656 ( 0.000 0.000 -0.000) 0.000 8.676 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 -0.000) 0.000 8.961 ( 0.000 0.000 0.000) 0.000 8.995 ( 0.000 0.000 -0.000) 0.000 9.021 ( 0.000 0.000 -0.000) 0.000 9.424 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 9.551 ( 0.000 0.000 0.000) 0.000 9.555 ( 0.000 0.000 -0.000) 0.000 9.801 ( 0.000 0.000 -0.000) 0.000 9.907 ( 0.000 0.000 -0.000) 0.000 10.030 ( 0.000 0.000 -0.000) 0.000 10.033 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/40) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 0.000 14.323 0.000) 14.323 0.319 ( 0.000 15.546 0.000) 15.546 0.498 ( 0.000 23.559 0.000) 23.559 0.960 ( 0.000 0.243 0.000) 0.243 1.006 ( 0.000 2.112 0.000) 2.112 1.095 ( 0.000 -1.046 0.000) 1.046 1.101 ( 0.000 4.762 0.000) 4.762 1.145 ( 0.000 1.173 0.000) 1.173 1.213 ( 0.000 0.124 0.000) 0.124 1.214 ( 0.000 0.557 0.000) 0.557 1.239 ( 0.000 1.313 0.000) 1.313 1.325 ( 0.000 2.534 0.000) 2.534 1.373 ( 0.000 6.558 0.000) 6.558 1.459 ( 0.000 -0.125 0.000) 0.125 1.470 ( 0.000 1.750 0.000) 1.750 1.691 ( 0.000 1.089 0.000) 1.089 1.692 ( 0.000 0.909 0.000) 0.909 1.734 ( 0.000 -0.240 0.000) 0.240 1.884 ( 0.000 -1.498 0.000) 1.498 1.898 ( 0.000 -0.187 0.000) 0.187 1.917 ( 0.000 1.119 0.000) 1.119 2.007 ( 0.000 -0.181 0.000) 0.181 2.083 ( 0.000 -2.372 0.000) 2.372 2.178 ( 0.000 -0.825 0.000) 0.825 2.221 ( 0.000 -1.416 0.000) 1.416 2.293 ( 0.000 -0.766 0.000) 0.766 2.322 ( 0.000 -0.256 0.000) 0.256 2.337 ( 0.000 -1.229 0.000) 1.229 2.432 ( 0.000 1.467 0.000) 1.467 2.440 ( 0.000 2.602 0.000) 2.602 2.495 ( 0.000 -1.178 0.000) 1.178 2.579 ( 0.000 0.214 0.000) 0.214 2.613 ( 0.000 -2.459 0.000) 2.459 2.641 ( 0.000 1.698 0.000) 1.698 2.678 ( 0.000 0.191 0.000) 0.191 2.740 ( 0.000 0.495 0.000) 0.495 2.744 ( 0.000 -0.332 0.000) 0.332 2.802 ( 0.000 0.018 0.000) 0.018 2.821 ( 0.000 -2.282 0.000) 2.282 2.827 ( 0.000 0.278 0.000) 0.278 2.903 ( 0.000 -0.906 0.000) 0.906 2.905 ( 0.000 -1.044 0.000) 1.044 2.952 ( 0.000 -0.044 0.000) 0.044 3.012 ( 0.000 -2.594 0.000) 2.594 3.038 ( 0.000 -0.905 0.000) 0.905 3.070 ( 0.000 -1.921 0.000) 1.921 3.143 ( 0.000 0.088 0.000) 0.088 3.152 ( 0.000 -1.214 0.000) 1.214 3.199 ( 0.000 -0.787 0.000) 0.787 3.263 ( 0.000 -1.417 0.000) 1.417 3.336 ( 0.000 -2.395 0.000) 2.395 3.340 ( 0.000 -1.416 0.000) 1.416 3.358 ( 0.000 -0.823 0.000) 0.823 3.364 ( 0.000 -1.313 0.000) 1.313 3.431 ( 0.000 -0.147 0.000) 0.147 3.450 ( 0.000 -5.043 0.000) 5.043 3.463 ( 0.000 -1.525 0.000) 1.525 3.474 ( 0.000 -0.522 0.000) 0.522 3.529 ( 0.000 1.005 0.000) 1.005 3.568 ( 0.000 -2.219 0.000) 2.219 3.580 ( 0.000 1.238 0.000) 1.238 3.625 ( 0.000 0.858 0.000) 0.858 3.646 ( 0.000 -0.558 0.000) 0.558 3.652 ( 0.000 -3.861 0.000) 3.861 3.679 ( 0.000 0.456 0.000) 0.456 3.711 ( 0.000 -0.863 0.000) 0.863 3.717 ( 0.000 1.108 0.000) 1.108 3.741 ( 0.000 1.577 0.000) 1.577 3.801 ( 0.000 -0.606 0.000) 0.606 3.854 ( 0.000 -0.110 0.000) 0.110 3.876 ( 0.000 2.373 0.000) 2.373 3.890 ( 0.000 1.186 0.000) 1.186 3.929 ( 0.000 2.766 0.000) 2.766 3.996 ( 0.000 -0.893 0.000) 0.893 4.007 ( 0.000 1.835 0.000) 1.835 4.057 ( 0.000 3.179 0.000) 3.179 4.060 ( 0.000 1.946 0.000) 1.946 4.117 ( 0.000 -1.460 0.000) 1.460 4.124 ( 0.000 0.440 0.000) 0.440 4.190 ( 0.000 -2.375 0.000) 2.375 4.213 ( 0.000 -0.645 0.000) 0.645 4.243 ( 0.000 0.763 0.000) 0.763 4.338 ( 0.000 -1.770 0.000) 1.770 4.353 ( 0.000 1.620 0.000) 1.620 4.389 ( 0.000 -0.237 0.000) 0.237 4.421 ( 0.000 -2.529 0.000) 2.529 4.447 ( 0.000 0.416 0.000) 0.416 4.471 ( 0.000 -0.134 0.000) 0.134 4.501 ( 0.000 -0.935 0.000) 0.935 4.511 ( 0.000 0.799 0.000) 0.799 4.544 ( 0.000 -0.141 0.000) 0.141 4.581 ( 0.000 0.917 0.000) 0.917 4.587 ( 0.000 -0.858 0.000) 0.858 4.619 ( 0.000 0.105 0.000) 0.105 4.676 ( 0.000 -0.519 0.000) 0.519 4.689 ( 0.000 -1.497 0.000) 1.497 4.821 ( 0.000 -1.025 0.000) 1.025 4.853 ( 0.000 -1.867 0.000) 1.867 4.945 ( 0.000 -0.048 0.000) 0.048 4.958 ( 0.000 0.024 0.000) 0.024 5.019 ( 0.000 0.319 0.000) 0.319 5.084 ( 0.000 -0.396 0.000) 0.396 5.120 ( 0.000 0.165 0.000) 0.165 5.133 ( 0.000 -3.369 0.000) 3.369 5.179 ( 0.000 2.386 0.000) 2.386 5.221 ( 0.000 1.159 0.000) 1.159 5.259 ( 0.000 2.960 0.000) 2.960 5.323 ( 0.000 4.344 0.000) 4.344 6.673 ( 0.000 0.471 0.000) 0.471 6.767 ( 0.000 0.443 0.000) 0.443 6.836 ( 0.000 -1.168 0.000) 1.168 6.844 ( 0.000 -0.379 0.000) 0.379 6.907 ( 0.000 0.832 0.000) 0.832 6.937 ( 0.000 1.050 0.000) 1.050 6.963 ( 0.000 -0.158 0.000) 0.158 7.046 ( 0.000 -1.149 0.000) 1.149 7.100 ( 0.000 1.213 0.000) 1.213 7.191 ( 0.000 0.451 0.000) 0.451 7.285 ( 0.000 -1.457 0.000) 1.457 7.361 ( 0.000 -3.285 0.000) 3.285 7.456 ( 0.000 0.082 0.000) 0.082 7.477 ( 0.000 1.965 0.000) 1.965 7.593 ( 0.000 0.765 0.000) 0.765 7.780 ( 0.000 -0.923 0.000) 0.923 7.982 ( 0.000 0.196 0.000) 0.196 8.048 ( 0.000 -0.376 0.000) 0.376 8.228 ( 0.000 0.566 0.000) 0.566 8.453 ( 0.000 -2.423 0.000) 2.423 8.559 ( 0.000 1.517 0.000) 1.517 8.628 ( 0.000 0.250 0.000) 0.250 8.681 ( 0.000 -0.060 0.000) 0.060 8.714 ( 0.000 0.116 0.000) 0.116 8.875 ( 0.000 1.146 0.000) 1.146 8.887 ( 0.000 -0.415 0.000) 0.415 8.950 ( 0.000 -0.700 0.000) 0.700 9.038 ( 0.000 0.057 0.000) 0.057 9.458 ( 0.000 0.396 0.000) 0.396 9.472 ( 0.000 -0.101 0.000) 0.101 9.488 ( 0.000 0.202 0.000) 0.202 9.608 ( 0.000 -0.363 0.000) 0.363 9.928 ( 0.000 0.824 0.000) 0.824 10.031 ( 0.000 0.808 0.000) 0.808 10.037 ( 0.000 0.056 0.000) 0.056 10.081 ( 0.000 -0.559 0.000) 0.559 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 7.633 9.537 5.636) 13.453 0.471 ( 13.461 7.750 -1.335) 15.589 0.731 ( 12.511 11.268 8.624) 18.918 0.849 ( -6.428 4.857 -0.063) 8.057 0.986 ( -4.867 0.864 -0.569) 4.976 1.036 ( -4.717 -1.137 2.804) 5.604 1.109 ( -2.208 1.183 -2.536) 3.565 1.125 ( 0.104 2.112 -1.846) 2.807 1.146 ( 1.522 2.168 -2.208) 3.448 1.220 ( -1.265 -0.238 1.744) 2.168 1.275 ( 1.537 1.728 4.651) 5.194 1.351 ( -2.744 0.422 -5.999) 6.610 1.380 ( -2.858 2.628 -1.819) 4.288 1.414 ( 2.304 2.344 3.120) 4.532 1.474 ( 1.316 3.441 -2.566) 4.489 1.601 ( -3.459 2.073 2.079) 4.537 1.660 ( -4.196 1.401 -3.664) 5.744 1.806 ( -1.180 -0.065 -0.342) 1.231 1.812 ( -0.822 -0.528 -4.071) 4.186 1.904 ( 0.208 -0.514 0.776) 0.954 1.950 ( 2.425 1.255 3.253) 4.247 2.034 ( 2.074 0.008 -1.481) 2.548 2.067 ( -0.126 -2.145 -2.076) 2.988 2.159 ( -1.666 -0.527 -3.178) 3.627 2.197 ( -0.895 -1.264 -1.360) 2.061 2.242 ( 0.733 -0.879 1.799) 2.133 2.317 ( -1.066 -1.166 0.015) 1.580 2.391 ( 0.904 0.683 1.514) 1.891 2.408 ( -0.243 -0.170 0.486) 0.570 2.439 ( -3.127 1.125 2.462) 4.136 2.530 ( -2.046 0.615 -3.937) 4.479 2.580 ( 2.915 -0.354 3.796) 4.799 2.616 ( -3.640 -1.131 -0.568) 3.853 2.646 ( 0.585 -2.021 0.909) 2.292 2.654 ( 2.326 0.655 1.302) 2.745 2.724 ( 0.609 0.396 0.138) 0.740 2.768 ( 0.445 0.558 2.262) 2.372 2.813 ( 2.127 -1.485 -4.250) 4.979 2.827 ( 0.022 2.210 2.262) 3.162 2.877 ( -0.821 -0.434 -1.745) 1.977 2.909 ( 2.671 -0.520 2.110) 3.444 2.941 ( 3.243 -3.269 -0.168) 4.608 2.973 ( 1.228 0.025 0.970) 1.565 3.002 ( -0.489 -0.860 0.550) 1.132 3.039 ( -2.727 -2.066 3.950) 5.226 3.053 ( -1.224 -1.401 -1.591) 2.448 3.141 ( -2.866 -1.760 -1.176) 3.563 3.159 ( 1.262 -1.980 0.098) 2.350 3.175 ( -0.861 -2.106 -1.749) 2.870 3.262 ( -2.062 0.268 3.622) 4.176 3.283 ( 2.097 -0.246 -1.100) 2.380 3.311 ( -1.108 -2.767 -1.603) 3.384 3.348 ( -0.013 -1.426 -2.582) 2.950 3.371 ( -1.429 -1.497 1.712) 2.685 3.404 ( -0.853 -1.886 -0.928) 2.269 3.452 ( 0.302 -1.190 -2.793) 3.051 3.467 ( -0.082 -1.038 -2.171) 2.408 3.515 ( -0.671 -0.867 1.773) 2.085 3.537 ( -1.198 -2.122 -0.750) 2.550 3.569 ( 2.479 0.010 1.824) 3.078 3.609 ( 2.184 0.900 -0.451) 2.405 3.617 ( -0.714 -0.234 1.729) 1.885 3.631 ( 0.844 -0.077 -0.667) 1.079 3.640 ( -0.122 -1.341 -0.489) 1.433 3.675 ( 0.307 -0.643 0.964) 1.199 3.712 ( -0.333 0.896 1.230) 1.558 3.756 ( 1.841 -1.793 0.436) 2.606 3.774 ( 0.035 0.876 -0.028) 0.877 3.801 ( -0.448 2.310 0.455) 2.397 3.839 ( -0.026 -0.034 -1.729) 1.730 3.859 ( 1.636 0.936 1.751) 2.573 3.906 ( 0.026 1.011 -0.076) 1.014 3.942 ( 1.171 2.640 1.148) 3.108 3.982 ( -0.732 0.481 1.297) 1.565 4.040 ( 0.803 1.114 -2.288) 2.669 4.059 ( -0.584 -0.580 -1.863) 2.037 4.077 ( -0.106 0.814 -0.255) 0.860 4.108 ( -0.608 0.685 0.171) 0.931 4.143 ( 2.198 0.815 0.338) 2.368 4.171 ( -0.635 -0.440 -0.031) 0.773 4.219 ( 1.249 0.409 2.020) 2.410 4.230 ( -1.020 -0.734 1.242) 1.766 4.313 ( -1.098 -1.058 -0.519) 1.611 4.376 ( -0.868 0.412 -0.794) 1.247 4.406 ( 1.342 -0.155 -0.479) 1.433 4.418 ( 0.171 1.281 0.452) 1.369 4.429 ( 1.219 -0.914 0.536) 1.615 4.484 ( -0.268 0.376 0.262) 0.531 4.499 ( 2.345 -1.979 -2.714) 4.097 4.530 ( 0.238 -1.479 1.871) 2.397 4.543 ( -0.347 -0.161 -0.335) 0.509 4.583 ( -1.159 0.015 0.517) 1.269 4.602 ( -0.362 -1.348 0.406) 1.453 4.616 ( 0.038 -0.178 0.442) 0.478 4.637 ( -0.713 -0.267 -1.560) 1.736 4.718 ( 1.034 -0.880 0.652) 1.506 4.806 ( -0.882 -1.383 -1.187) 2.024 4.861 ( 0.503 -1.765 0.475) 1.896 4.941 ( -0.593 -0.273 0.090) 0.659 4.942 ( -0.534 -0.108 0.064) 0.549 5.026 ( -0.057 1.101 1.353) 1.745 5.067 ( -0.989 0.602 -1.187) 1.658 5.108 ( -0.641 2.019 -0.555) 2.190 5.125 ( 0.040 -0.137 -1.322) 1.329 5.161 ( -0.487 0.538 0.430) 0.844 5.236 ( 1.027 0.759 -0.314) 1.315 5.265 ( 0.712 2.227 -1.023) 2.552 5.307 ( -0.697 3.978 -1.012) 4.163 6.696 ( 1.906 0.191 1.084) 2.201 6.761 ( -0.368 0.173 -0.178) 0.444 6.824 ( -1.019 -0.999 -0.074) 1.429 6.861 ( 0.095 -0.225 1.517) 1.537 6.865 ( -1.829 1.032 -0.782) 2.241 6.955 ( 0.478 -0.435 -1.542) 1.672 6.974 ( 0.703 0.506 0.738) 1.138 7.052 ( 1.033 -1.210 0.288) 1.617 7.119 ( 2.159 1.346 -0.809) 2.670 7.174 ( -1.465 0.794 1.179) 2.041 7.273 ( -1.061 -0.974 -0.432) 1.504 7.343 ( -2.252 -0.979 -0.717) 2.558 7.441 ( 1.008 -0.883 0.964) 1.651 7.534 ( 3.044 -0.761 -0.973) 3.285 7.617 ( 0.171 0.441 3.339) 3.373 7.759 ( -1.385 -0.763 -1.256) 2.019 7.982 ( -0.257 0.361 0.923) 1.024 8.052 ( -0.236 -0.627 0.434) 0.798 8.226 ( -0.044 0.740 -0.283) 0.794 8.444 ( -0.741 -2.439 0.614) 2.622 8.548 ( 0.204 2.804 -0.337) 2.832 8.641 ( 1.026 0.205 -0.014) 1.046 8.668 ( -1.196 -0.360 -0.719) 1.441 8.697 ( -1.455 0.509 1.117) 1.903 8.911 ( 1.901 -0.963 0.577) 2.208 8.937 ( 2.835 -1.716 -1.660) 3.707 8.955 ( 0.695 -0.951 -1.106) 1.615 9.032 ( -0.397 -0.110 -0.329) 0.527 9.436 ( -0.682 -0.126 -2.030) 2.145 9.500 ( 2.126 -0.028 1.063) 2.377 9.519 ( 1.013 -0.548 2.294) 2.567 9.591 ( -1.547 -0.257 -0.132) 1.574 9.894 ( -3.186 3.786 -3.771) 6.221 9.944 ( -2.280 3.157 -0.786) 3.973 10.036 ( -0.238 0.409 0.201) 0.514 10.044 ( -0.074 1.156 0.544) 1.280 ======================= Grid point 7 (6/40) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.000 6.004 -0.000) 6.004 0.602 ( 0.000 2.995 0.000) 2.995 0.746 ( -0.000 2.576 -0.000) 2.576 0.799 ( 0.000 2.962 -0.000) 2.962 1.008 ( 0.000 -0.134 0.000) 0.134 1.054 ( -0.000 -0.254 -0.000) 0.254 1.071 ( 0.000 4.710 -0.000) 4.710 1.096 ( 0.000 0.017 -0.000) 0.017 1.157 ( 0.000 4.875 0.000) 4.875 1.226 ( 0.000 -0.491 0.000) 0.491 1.230 ( -0.000 1.365 -0.000) 1.365 1.307 ( 0.000 2.992 -0.000) 2.992 1.334 ( 0.000 1.467 -0.000) 1.467 1.441 ( 0.000 -0.109 0.000) 0.109 1.488 ( 0.000 3.291 -0.000) 3.291 1.599 ( 0.000 5.245 -0.000) 5.245 1.615 ( 0.000 4.069 -0.000) 4.069 1.676 ( 0.000 0.916 0.000) 0.916 1.835 ( 0.000 -0.948 0.000) 0.948 1.926 ( 0.000 0.094 -0.000) 0.094 2.000 ( 0.000 -0.795 -0.000) 0.795 2.020 ( 0.000 0.671 0.000) 0.671 2.070 ( 0.000 -2.579 -0.000) 2.579 2.155 ( 0.000 -4.784 -0.000) 4.784 2.168 ( 0.000 2.660 -0.000) 2.660 2.279 ( 0.000 -2.117 -0.000) 2.117 2.324 ( 0.000 -0.956 0.000) 0.956 2.350 ( 0.000 3.204 -0.000) 3.204 2.391 ( 0.000 1.049 -0.000) 1.049 2.444 ( 0.000 0.749 0.000) 0.749 2.494 ( 0.000 1.073 0.000) 1.073 2.553 ( 0.000 -0.115 0.000) 0.115 2.612 ( 0.000 -5.062 -0.000) 5.062 2.670 ( 0.000 -0.204 0.000) 0.204 2.711 ( 0.000 1.034 -0.000) 1.034 2.726 ( -0.000 1.676 -0.000) 1.676 2.766 ( 0.000 -1.284 -0.000) 1.284 2.823 ( 0.000 -0.489 0.000) 0.489 2.848 ( 0.000 0.650 -0.000) 0.650 2.874 ( 0.000 0.206 0.000) 0.206 2.950 ( 0.000 -0.940 0.000) 0.940 2.953 ( 0.000 1.837 -0.000) 1.837 2.982 ( -0.000 0.670 0.000) 0.670 3.011 ( 0.000 -2.159 0.000) 2.159 3.018 ( 0.000 -2.400 0.000) 2.400 3.027 ( 0.000 -1.751 -0.000) 1.751 3.079 ( 0.000 -3.372 -0.000) 3.372 3.160 ( 0.000 -2.560 0.000) 2.560 3.186 ( 0.000 -4.657 -0.000) 4.657 3.254 ( 0.000 2.890 0.000) 2.890 3.299 ( 0.000 -2.464 -0.000) 2.464 3.315 ( 0.000 -0.549 -0.000) 0.549 3.350 ( 0.000 -2.770 -0.000) 2.770 3.366 ( 0.000 -0.960 0.000) 0.960 3.371 ( -0.000 -1.724 -0.000) 1.724 3.446 ( 0.000 -0.127 0.000) 0.127 3.450 ( 0.000 -0.643 -0.000) 0.643 3.501 ( 0.000 -3.005 -0.000) 3.005 3.527 ( 0.000 -1.790 0.000) 1.790 3.587 ( 0.000 1.002 -0.000) 1.002 3.621 ( 0.000 -0.650 0.000) 0.650 3.625 ( 0.000 2.003 -0.000) 2.003 3.653 ( 0.000 -0.310 0.000) 0.310 3.661 ( 0.000 -0.970 -0.000) 0.970 3.673 ( 0.000 -0.370 0.000) 0.370 3.727 ( 0.000 0.842 0.000) 0.842 3.737 ( 0.000 -1.475 -0.000) 1.475 3.786 ( 0.000 -1.533 -0.000) 1.533 3.807 ( 0.000 3.426 -0.000) 3.426 3.835 ( 0.000 -0.546 -0.000) 0.546 3.898 ( 0.000 0.365 0.000) 0.365 3.925 ( 0.000 1.316 0.000) 1.316 3.945 ( -0.000 3.398 -0.000) 3.398 3.986 ( 0.000 -0.311 -0.000) 0.311 4.009 ( 0.000 -1.610 0.000) 1.610 4.036 ( 0.000 2.518 -0.000) 2.518 4.066 ( 0.000 1.629 -0.000) 1.629 4.112 ( 0.000 0.831 -0.000) 0.831 4.150 ( 0.000 0.107 0.000) 0.107 4.187 ( 0.000 0.950 -0.000) 0.950 4.222 ( 0.000 -2.494 0.000) 2.494 4.271 ( 0.000 0.334 -0.000) 0.334 4.315 ( 0.000 -0.050 0.000) 0.050 4.321 ( 0.000 -1.422 -0.000) 1.422 4.422 ( 0.000 -0.293 -0.000) 0.293 4.425 ( -0.000 0.459 0.000) 0.459 4.450 ( 0.000 0.462 -0.000) 0.462 4.489 ( 0.000 0.118 -0.000) 0.118 4.513 ( 0.000 -1.230 0.000) 1.230 4.541 ( 0.000 -0.674 0.000) 0.674 4.541 ( -0.000 -2.183 -0.000) 2.183 4.564 ( 0.000 0.545 -0.000) 0.545 4.585 ( 0.000 -0.629 -0.000) 0.629 4.614 ( 0.000 -0.144 -0.000) 0.144 4.638 ( 0.000 -0.692 -0.000) 0.692 4.730 ( 0.000 -0.435 -0.000) 0.435 4.789 ( 0.000 -1.772 -0.000) 1.772 4.869 ( 0.000 -1.830 0.000) 1.830 4.936 ( 0.000 0.253 0.000) 0.253 4.937 ( 0.000 -0.574 -0.000) 0.574 5.031 ( 0.000 1.286 -0.000) 1.286 5.049 ( 0.000 1.063 0.000) 1.063 5.100 ( 0.000 2.820 -0.000) 2.820 5.121 ( 0.000 0.017 -0.000) 0.017 5.159 ( 0.000 -0.588 -0.000) 0.588 5.247 ( 0.000 1.123 -0.000) 1.123 5.273 ( 0.000 1.486 -0.000) 1.486 5.292 ( 0.000 3.832 -0.000) 3.832 6.742 ( 0.000 -0.297 0.000) 0.297 6.748 ( -0.000 -0.642 -0.000) 0.642 6.796 ( 0.000 0.870 -0.000) 0.870 6.848 ( 0.000 0.348 -0.000) 0.348 6.864 ( 0.000 0.089 0.000) 0.089 6.955 ( 0.000 -1.306 -0.000) 1.306 6.983 ( 0.000 0.913 -0.000) 0.913 7.069 ( 0.000 -1.391 0.000) 1.391 7.147 ( -0.000 1.663 0.000) 1.663 7.161 ( 0.000 0.146 -0.000) 0.146 7.256 ( 0.000 -0.335 -0.000) 0.335 7.308 ( 0.000 0.149 -0.000) 0.149 7.465 ( 0.000 -1.600 -0.000) 1.600 7.560 ( 0.000 -2.514 0.000) 2.514 7.631 ( 0.000 1.353 -0.000) 1.353 7.736 ( 0.000 -0.469 0.000) 0.469 7.982 ( 0.000 0.539 -0.000) 0.539 8.049 ( 0.000 -0.374 -0.000) 0.374 8.225 ( 0.000 0.920 -0.000) 0.920 8.438 ( 0.000 -2.622 -0.000) 2.622 8.554 ( 0.000 3.277 -0.000) 3.277 8.644 ( 0.000 -0.644 0.000) 0.644 8.656 ( 0.000 0.121 -0.000) 0.121 8.687 ( 0.000 0.626 0.000) 0.626 8.937 ( 0.000 -0.224 0.000) 0.224 8.956 ( -0.000 -0.486 0.000) 0.486 8.957 ( 0.000 -2.330 -0.000) 2.330 9.026 ( 0.000 -0.498 -0.000) 0.498 9.422 ( 0.000 -0.112 0.000) 0.112 9.537 ( 0.000 -0.856 -0.000) 0.856 9.547 ( 0.000 -0.114 0.000) 0.114 9.553 ( 0.000 -0.028 -0.000) 0.028 9.848 ( 0.000 3.943 -0.000) 3.943 9.928 ( 0.000 1.661 -0.000) 1.661 10.034 ( 0.000 0.413 -0.000) 0.413 10.045 ( 0.000 1.163 0.000) 1.163 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 12.302 0.000) 12.302 0.610 ( 0.000 13.686 0.000) 13.686 0.890 ( 0.000 13.402 0.000) 13.402 0.961 ( 0.000 0.099 0.000) 0.099 1.060 ( 0.000 2.271 0.000) 2.271 1.080 ( 0.000 0.651 0.000) 0.651 1.154 ( 0.000 -0.782 0.000) 0.782 1.170 ( 0.000 0.222 0.000) 0.222 1.222 ( 0.000 0.111 0.000) 0.111 1.225 ( 0.000 3.224 0.000) 3.224 1.277 ( 0.000 2.510 0.000) 2.510 1.365 ( 0.000 0.504 0.000) 0.504 1.491 ( 0.000 3.912 0.000) 3.912 1.513 ( 0.000 2.464 0.000) 2.464 1.542 ( 0.000 8.797 0.000) 8.797 1.696 ( 0.000 -0.038 0.000) 0.038 1.715 ( 0.000 1.267 0.000) 1.267 1.756 ( 0.000 1.588 0.000) 1.588 1.826 ( 0.000 -2.479 0.000) 2.479 1.879 ( 0.000 -1.738 0.000) 1.738 1.979 ( 0.000 3.465 0.000) 3.465 1.999 ( 0.000 -0.721 0.000) 0.721 2.038 ( 0.000 -1.507 0.000) 1.507 2.156 ( 0.000 -1.244 0.000) 1.244 2.203 ( 0.000 0.247 0.000) 0.247 2.273 ( 0.000 -1.123 0.000) 1.123 2.319 ( 0.000 -0.147 0.000) 0.147 2.328 ( 0.000 -0.103 0.000) 0.103 2.453 ( 0.000 0.617 0.000) 0.617 2.464 ( 0.000 0.264 0.000) 0.264 2.495 ( 0.000 1.288 0.000) 1.288 2.559 ( 0.000 -2.186 0.000) 2.186 2.590 ( 0.000 0.759 0.000) 0.759 2.652 ( 0.000 -1.999 0.000) 1.999 2.673 ( 0.000 0.357 0.000) 0.357 2.728 ( 0.000 -1.881 0.000) 1.881 2.762 ( 0.000 0.222 0.000) 0.222 2.784 ( 0.000 -3.678 0.000) 3.678 2.804 ( 0.000 0.141 0.000) 0.141 2.826 ( 0.000 2.236 0.000) 2.236 2.841 ( 0.000 -4.219 0.000) 4.219 2.887 ( 0.000 -0.761 0.000) 0.761 2.939 ( 0.000 0.648 0.000) 0.648 2.969 ( 0.000 -1.528 0.000) 1.528 3.019 ( 0.000 -3.720 0.000) 3.720 3.040 ( 0.000 0.414 0.000) 0.414 3.099 ( 0.000 -4.444 0.000) 4.444 3.112 ( 0.000 -3.404 0.000) 3.404 3.151 ( 0.000 -1.148 0.000) 1.148 3.278 ( 0.000 -3.151 0.000) 3.151 3.284 ( 0.000 0.535 0.000) 0.535 3.304 ( 0.000 0.434 0.000) 0.434 3.327 ( 0.000 -3.444 0.000) 3.444 3.354 ( 0.000 0.337 0.000) 0.337 3.365 ( 0.000 -1.954 0.000) 1.954 3.422 ( 0.000 -1.947 0.000) 1.947 3.427 ( 0.000 -0.091 0.000) 0.091 3.487 ( 0.000 -3.508 0.000) 3.508 3.502 ( 0.000 2.139 0.000) 2.139 3.559 ( 0.000 0.169 0.000) 0.169 3.586 ( 0.000 -0.589 0.000) 0.589 3.602 ( 0.000 -0.807 0.000) 0.807 3.653 ( 0.000 1.244 0.000) 1.244 3.654 ( 0.000 1.341 0.000) 1.341 3.683 ( 0.000 0.268 0.000) 0.268 3.700 ( 0.000 -0.156 0.000) 0.156 3.742 ( 0.000 1.122 0.000) 1.122 3.759 ( 0.000 0.253 0.000) 0.253 3.799 ( 0.000 0.333 0.000) 0.333 3.861 ( 0.000 0.788 0.000) 0.788 3.899 ( 0.000 -0.566 0.000) 0.566 3.904 ( 0.000 0.531 0.000) 0.531 3.956 ( 0.000 0.595 0.000) 0.595 3.979 ( 0.000 -0.955 0.000) 0.955 4.064 ( 0.000 3.390 0.000) 3.390 4.089 ( 0.000 -0.959 0.000) 0.959 4.106 ( 0.000 2.179 0.000) 2.179 4.112 ( 0.000 0.637 0.000) 0.637 4.137 ( 0.000 0.488 0.000) 0.488 4.158 ( 0.000 0.706 0.000) 0.706 4.189 ( 0.000 -1.784 0.000) 1.784 4.245 ( 0.000 -0.489 0.000) 0.489 4.321 ( 0.000 -0.249 0.000) 0.249 4.359 ( 0.000 -3.240 0.000) 3.240 4.373 ( 0.000 0.340 0.000) 0.340 4.393 ( 0.000 0.797 0.000) 0.797 4.431 ( 0.000 -1.486 0.000) 1.486 4.461 ( 0.000 -0.635 0.000) 0.635 4.507 ( 0.000 0.947 0.000) 0.947 4.525 ( 0.000 -0.147 0.000) 0.147 4.542 ( 0.000 0.192 0.000) 0.192 4.579 ( 0.000 -0.139 0.000) 0.139 4.592 ( 0.000 0.419 0.000) 0.419 4.612 ( 0.000 -0.377 0.000) 0.377 4.654 ( 0.000 -1.831 0.000) 1.831 4.658 ( 0.000 -1.147 0.000) 1.147 4.807 ( 0.000 -0.044 0.000) 0.044 4.829 ( 0.000 -0.301 0.000) 0.301 4.930 ( 0.000 -1.392 0.000) 1.392 4.939 ( 0.000 -1.872 0.000) 1.872 5.024 ( 0.000 0.188 0.000) 0.188 5.075 ( 0.000 -2.167 0.000) 2.167 5.086 ( 0.000 0.276 0.000) 0.276 5.117 ( 0.000 -0.420 0.000) 0.420 5.233 ( 0.000 2.711 0.000) 2.711 5.255 ( 0.000 1.927 0.000) 1.927 5.332 ( 0.000 3.992 0.000) 3.992 5.396 ( 0.000 2.756 0.000) 2.756 6.688 ( 0.000 1.055 0.000) 1.055 6.774 ( 0.000 -0.133 0.000) 0.133 6.812 ( 0.000 -0.877 0.000) 0.877 6.835 ( 0.000 -0.485 0.000) 0.485 6.924 ( 0.000 0.824 0.000) 0.824 6.956 ( 0.000 0.011 0.000) 0.011 6.966 ( 0.000 1.158 0.000) 1.158 7.027 ( 0.000 -0.814 0.000) 0.814 7.123 ( 0.000 1.182 0.000) 1.182 7.204 ( 0.000 0.844 0.000) 0.844 7.243 ( 0.000 -2.664 0.000) 2.664 7.301 ( 0.000 -2.571 0.000) 2.571 7.460 ( 0.000 0.305 0.000) 0.305 7.497 ( 0.000 0.058 0.000) 0.058 7.621 ( 0.000 2.029 0.000) 2.029 7.754 ( 0.000 -1.671 0.000) 1.671 7.989 ( 0.000 0.519 0.000) 0.519 8.037 ( 0.000 -0.705 0.000) 0.705 8.245 ( 0.000 1.223 0.000) 1.223 8.395 ( 0.000 -3.233 0.000) 3.233 8.588 ( 0.000 1.317 0.000) 1.317 8.632 ( 0.000 0.029 0.000) 0.029 8.685 ( 0.000 0.529 0.000) 0.529 8.715 ( 0.000 -0.062 0.000) 0.062 8.875 ( 0.000 -0.692 0.000) 0.692 8.886 ( 0.000 -0.426 0.000) 0.426 8.950 ( 0.000 1.223 0.000) 1.223 9.035 ( 0.000 -0.438 0.000) 0.438 9.458 ( 0.000 -0.255 0.000) 0.255 9.468 ( 0.000 -0.307 0.000) 0.307 9.508 ( 0.000 1.695 0.000) 1.695 9.597 ( 0.000 -0.721 0.000) 0.721 9.950 ( 0.000 1.357 0.000) 1.357 10.033 ( 0.000 -0.630 0.000) 0.630 10.051 ( 0.000 1.104 0.000) 1.104 10.072 ( 0.000 -0.155 0.000) 0.155 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 3.430 10.718 2.586) 11.547 0.650 ( 5.070 9.506 -1.192) 10.840 0.869 ( -4.346 2.347 -1.900) 5.292 0.959 ( -1.477 1.807 -0.582) 2.406 1.018 ( -2.770 -0.857 -1.368) 3.206 1.039 ( -3.382 4.828 4.639) 7.501 1.126 ( -0.757 1.830 3.018) 3.609 1.178 ( -0.657 2.337 -3.902) 4.595 1.207 ( 0.960 3.585 1.935) 4.185 1.225 ( 0.994 1.678 1.817) 2.666 1.320 ( 2.788 2.684 1.428) 4.125 1.370 ( -2.551 1.845 -8.113) 8.702 1.452 ( -2.265 3.293 0.235) 4.004 1.468 ( -0.481 3.078 -0.328) 3.132 1.576 ( -0.476 5.615 -0.800) 5.692 1.638 ( -0.328 1.684 1.380) 2.202 1.698 ( -1.089 2.168 -3.316) 4.109 1.785 ( 1.744 -1.509 -2.733) 3.576 1.820 ( -1.556 1.252 2.574) 3.258 1.901 ( 1.049 0.034 1.090) 1.513 1.976 ( 0.285 1.030 1.508) 1.848 2.026 ( 1.774 -0.720 -1.835) 2.652 2.034 ( -0.198 -1.009 -0.522) 1.154 2.111 ( -3.350 -2.792 -1.988) 4.792 2.202 ( 1.671 1.538 -0.786) 2.403 2.253 ( -0.893 0.663 -0.764) 1.350 2.295 ( -1.177 -0.495 1.929) 2.313 2.381 ( 1.557 -1.011 1.249) 2.237 2.415 ( -0.764 0.929 1.807) 2.171 2.465 ( -0.404 1.515 1.581) 2.227 2.538 ( -2.746 0.311 -2.164) 3.510 2.546 ( -2.022 -2.547 1.088) 3.429 2.586 ( 0.723 -1.543 -3.245) 3.666 2.630 ( 2.854 -0.205 0.104) 2.864 2.674 ( 1.345 1.086 2.225) 2.817 2.744 ( -0.401 1.000 0.220) 1.100 2.778 ( 2.244 -1.186 -0.065) 2.539 2.803 ( -0.099 0.738 2.113) 2.240 2.812 ( -0.390 -5.031 -2.282) 5.538 2.852 ( 2.251 -3.257 2.473) 4.668 2.866 ( -0.110 -0.012 0.673) 0.682 2.902 ( 2.139 -0.585 2.477) 3.324 2.961 ( 2.220 -1.072 -1.855) 3.085 2.975 ( 1.170 -1.241 -1.103) 2.031 2.994 ( -1.748 -3.701 1.238) 4.276 3.032 ( -0.877 0.603 -1.573) 1.899 3.070 ( -2.141 -4.714 1.950) 5.532 3.119 ( -3.111 -2.695 -0.754) 4.184 3.138 ( -1.322 -0.028 -1.689) 2.145 3.228 ( 0.347 -3.062 1.643) 3.492 3.255 ( -0.085 -2.437 -3.901) 4.600 3.292 ( -0.036 -0.505 -3.560) 3.596 3.303 ( -0.540 -1.782 1.375) 2.315 3.354 ( -0.992 -0.587 1.912) 2.232 3.373 ( -1.507 -0.541 3.788) 4.112 3.448 ( 2.004 0.689 -2.352) 3.166 3.450 ( -0.853 -1.449 -0.323) 1.712 3.492 ( -0.833 -1.054 -1.063) 1.713 3.515 ( -0.687 0.793 1.236) 1.621 3.552 ( 3.169 -1.663 -1.586) 3.914 3.599 ( 1.569 -0.731 -0.620) 1.838 3.610 ( 0.068 -0.619 0.580) 0.851 3.642 ( -0.550 0.276 1.620) 1.733 3.651 ( 0.320 1.241 0.718) 1.469 3.668 ( -1.042 0.365 0.550) 1.233 3.712 ( 0.843 0.171 0.255) 0.897 3.750 ( 0.341 0.458 -0.485) 0.749 3.782 ( 0.256 0.354 -0.595) 0.738 3.824 ( 0.578 -0.981 -1.666) 2.018 3.845 ( 1.364 1.773 -0.219) 2.248 3.880 ( -0.345 0.348 1.593) 1.666 3.928 ( 0.526 0.800 2.579) 2.751 3.965 ( 1.062 0.233 -0.868) 1.391 3.987 ( 0.107 -0.171 0.571) 0.606 4.043 ( -2.074 0.081 -1.364) 2.483 4.075 ( 0.930 1.742 0.640) 2.076 4.099 ( -0.855 0.229 -1.392) 1.650 4.122 ( -0.215 0.384 0.014) 0.440 4.139 ( -0.057 -0.225 -0.537) 0.585 4.179 ( 1.691 1.331 -0.419) 2.192 4.200 ( 0.662 -1.171 2.211) 2.588 4.245 ( -0.189 0.811 1.803) 1.986 4.312 ( -0.178 0.820 -0.994) 1.301 4.349 ( -1.267 -2.443 -0.985) 2.924 4.408 ( 0.826 0.416 0.593) 1.098 4.413 ( 1.114 -1.204 1.603) 2.294 4.417 ( 0.746 -1.013 -0.234) 1.279 4.465 ( 1.335 -0.927 -1.848) 2.461 4.504 ( -0.799 0.823 0.987) 1.513 4.519 ( -0.262 0.066 0.650) 0.703 4.540 ( -0.039 -0.020 -0.827) 0.829 4.582 ( 0.607 -0.352 -1.260) 1.442 4.589 ( -0.892 -0.243 0.536) 1.068 4.616 ( -0.046 0.582 0.860) 1.040 4.622 ( -0.775 -0.973 -1.448) 1.909 4.692 ( 1.515 -1.476 0.916) 2.304 4.791 ( -1.154 0.097 -0.802) 1.409 4.835 ( 0.198 -0.705 0.523) 0.900 4.922 ( -0.627 -1.432 -0.347) 1.601 4.931 ( -0.205 -1.150 0.389) 1.231 5.036 ( 0.442 -0.140 0.230) 0.517 5.074 ( -0.864 0.429 -0.302) 1.011 5.083 ( 0.679 -2.307 -0.091) 2.407 5.114 ( -0.068 -0.584 -0.508) 0.777 5.225 ( -0.716 3.456 0.152) 3.532 5.264 ( 0.697 1.746 0.348) 1.912 5.329 ( -0.140 3.700 -0.351) 3.719 5.380 ( -1.006 2.966 -0.651) 3.199 6.703 ( 1.208 0.530 0.786) 1.535 6.760 ( -1.018 -0.487 -0.189) 1.144 6.813 ( 0.292 0.020 0.003) 0.293 6.854 ( 0.728 -0.468 1.636) 1.851 6.887 ( -1.894 1.062 -1.486) 2.632 6.940 ( -0.684 -0.846 -2.567) 2.788 6.991 ( 0.899 0.913 1.600) 2.050 7.031 ( 0.258 -0.843 0.845) 1.222 7.143 ( 2.156 1.131 -1.392) 2.804 7.191 ( -1.308 0.762 1.423) 2.078 7.248 ( 0.318 -1.287 -0.701) 1.500 7.312 ( 0.368 -1.952 0.249) 2.002 7.434 ( -1.036 0.209 0.226) 1.081 7.509 ( 0.397 -1.598 -0.604) 1.754 7.642 ( 1.071 1.734 1.497) 2.529 7.739 ( -1.047 -1.222 -0.591) 1.714 7.992 ( 0.078 0.660 0.700) 0.965 8.039 ( 0.058 -0.712 0.042) 0.716 8.247 ( 0.226 1.353 -0.261) 1.397 8.389 ( -0.607 -2.971 0.496) 3.073 8.595 ( 1.365 1.788 -1.684) 2.810 8.644 ( 1.321 -0.041 -1.185) 1.775 8.671 ( -1.624 0.593 0.110) 1.732 8.703 ( -1.324 0.082 1.796) 2.233 8.891 ( 1.130 -0.801 1.861) 2.320 8.916 ( 2.298 -1.228 -0.881) 2.751 8.949 ( -0.100 0.724 -0.517) 0.895 9.022 ( -1.185 -0.798 -0.083) 1.431 9.435 ( -0.605 0.155 -1.786) 1.892 9.492 ( 0.641 -1.194 2.249) 2.626 9.523 ( 1.267 1.200 0.171) 1.754 9.585 ( -1.128 -0.405 -0.180) 1.212 9.941 ( -0.669 1.876 -0.789) 2.143 9.991 ( -2.557 1.206 -2.452) 3.742 10.046 ( -0.220 0.706 0.212) 0.769 10.067 ( -0.115 0.861 0.609) 1.061 ======================= Grid point 12 (9/40) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -0.000 5.060 -0.000) 5.060 0.711 ( 0.000 6.845 0.000) 6.845 0.797 ( -0.000 2.844 -0.000) 2.844 0.860 ( 0.000 2.331 -0.000) 2.331 0.989 ( 0.000 -1.711 0.000) 1.711 1.039 ( 0.000 -1.519 -0.000) 1.519 1.131 ( 0.000 4.292 -0.000) 4.292 1.183 ( 0.000 5.522 0.000) 5.522 1.228 ( 0.000 0.691 -0.000) 0.691 1.241 ( -0.000 0.989 0.000) 0.989 1.283 ( 0.000 6.273 -0.000) 6.273 1.358 ( 0.000 1.014 0.000) 1.014 1.425 ( 0.000 6.585 -0.000) 6.585 1.463 ( 0.000 2.341 -0.000) 2.341 1.549 ( 0.000 2.399 -0.000) 2.399 1.658 ( 0.000 1.491 0.000) 1.491 1.712 ( -0.000 2.783 -0.000) 2.783 1.735 ( 0.000 5.043 0.000) 5.043 1.824 ( 0.000 0.844 0.000) 0.844 1.928 ( 0.000 -0.005 0.000) 0.005 1.988 ( 0.000 -0.200 -0.000) 0.200 2.029 ( -0.000 -1.392 -0.000) 1.392 2.030 ( 0.000 -0.046 0.000) 0.046 2.069 ( 0.000 -3.307 -0.000) 3.307 2.227 ( -0.000 2.750 0.000) 2.750 2.233 ( 0.000 -2.114 -0.000) 2.114 2.298 ( 0.000 -1.108 -0.000) 1.108 2.399 ( 0.000 1.407 -0.000) 1.407 2.416 ( 0.000 1.679 0.000) 1.679 2.469 ( 0.000 1.859 -0.000) 1.859 2.498 ( 0.000 -1.098 0.000) 1.098 2.519 ( 0.000 -3.676 -0.000) 3.676 2.555 ( 0.000 0.817 0.000) 0.817 2.692 ( 0.000 1.874 0.000) 1.874 2.715 ( -0.000 -2.659 0.000) 2.659 2.753 ( -0.000 1.787 -0.000) 1.787 2.756 ( 0.000 1.251 0.000) 1.251 2.808 ( -0.000 -4.612 0.000) 4.612 2.809 ( 0.000 -1.121 -0.000) 1.121 2.866 ( 0.000 -1.692 0.000) 1.692 2.900 ( 0.000 -4.145 -0.000) 4.145 2.941 ( 0.000 -3.035 -0.000) 3.035 2.965 ( 0.000 -1.351 0.000) 1.351 2.984 ( 0.000 -0.824 -0.000) 0.824 2.990 ( 0.000 -1.585 0.000) 1.585 3.007 ( -0.000 -3.675 0.000) 3.675 3.030 ( 0.000 3.347 -0.000) 3.347 3.076 ( 0.000 -4.375 0.000) 4.375 3.127 ( 0.000 -0.656 -0.000) 0.656 3.240 ( 0.000 -2.754 0.000) 2.754 3.268 ( -0.000 -4.021 -0.000) 4.021 3.275 ( 0.000 -2.060 0.000) 2.060 3.294 ( 0.000 -0.836 -0.000) 0.836 3.347 ( 0.000 -0.976 -0.000) 0.976 3.372 ( 0.000 0.416 -0.000) 0.416 3.436 ( 0.000 -0.935 -0.000) 0.935 3.458 ( 0.000 1.211 0.000) 1.211 3.465 ( 0.000 0.398 0.000) 0.398 3.505 ( 0.000 0.004 0.000) 0.004 3.593 ( 0.000 -0.137 0.000) 0.137 3.595 ( -0.000 -1.382 -0.000) 1.382 3.637 ( 0.000 -1.159 -0.000) 1.159 3.651 ( -0.000 -1.794 0.000) 1.794 3.661 ( -0.000 0.997 -0.000) 0.997 3.662 ( 0.000 0.304 0.000) 0.304 3.704 ( 0.000 -0.667 -0.000) 0.667 3.753 ( 0.000 1.476 0.000) 1.476 3.775 ( 0.000 0.066 -0.000) 0.066 3.825 ( 0.000 -0.507 -0.000) 0.507 3.863 ( 0.000 2.021 -0.000) 2.021 3.898 ( 0.000 -0.651 -0.000) 0.651 3.957 ( 0.000 1.800 0.000) 1.800 3.974 ( -0.000 -0.549 -0.000) 0.549 3.989 ( 0.000 0.223 -0.000) 0.223 3.994 ( -0.000 1.070 -0.000) 1.070 4.081 ( 0.000 -0.651 0.000) 0.651 4.098 ( 0.000 2.474 -0.000) 2.474 4.120 ( 0.000 -0.476 -0.000) 0.476 4.136 ( 0.000 -0.090 0.000) 0.090 4.170 ( 0.000 -0.409 0.000) 0.409 4.234 ( 0.000 2.143 -0.000) 2.143 4.275 ( 0.000 -1.545 0.000) 1.545 4.301 ( 0.000 -1.078 -0.000) 1.078 4.309 ( -0.000 1.392 0.000) 1.392 4.410 ( 0.000 -1.764 -0.000) 1.764 4.418 ( -0.000 0.060 0.000) 0.060 4.459 ( 0.000 -0.890 0.000) 0.890 4.480 ( 0.000 -1.360 -0.000) 1.360 4.486 ( -0.000 0.050 0.000) 0.050 4.519 ( 0.000 0.188 -0.000) 0.188 4.538 ( 0.000 0.192 -0.000) 0.192 4.576 ( 0.000 -0.233 -0.000) 0.233 4.583 ( 0.000 0.101 0.000) 0.101 4.612 ( 0.000 -1.104 0.000) 1.104 4.620 ( 0.000 1.022 -0.000) 1.022 4.713 ( 0.000 -1.181 -0.000) 1.181 4.771 ( 0.000 0.210 -0.000) 0.210 4.838 ( 0.000 -1.211 0.000) 1.211 4.917 ( 0.000 -1.236 -0.000) 1.236 4.930 ( 0.000 -0.863 0.000) 0.863 5.040 ( 0.000 -0.235 -0.000) 0.235 5.062 ( 0.000 0.478 -0.000) 0.478 5.091 ( 0.000 -2.033 0.000) 2.033 5.111 ( 0.000 -0.924 -0.000) 0.924 5.216 ( 0.000 4.037 -0.000) 4.037 5.275 ( 0.000 1.559 -0.000) 1.559 5.326 ( 0.000 3.335 -0.000) 3.335 5.365 ( 0.000 3.099 -0.000) 3.099 6.734 ( 0.000 -0.393 0.000) 0.393 6.736 ( -0.000 -0.545 -0.000) 0.545 6.819 ( 0.000 1.329 -0.000) 1.329 6.858 ( 0.000 0.553 -0.000) 0.553 6.868 ( 0.000 0.214 0.000) 0.214 6.923 ( 0.000 -1.826 -0.000) 1.826 7.002 ( 0.000 0.855 -0.000) 0.855 7.041 ( 0.000 -1.276 0.000) 1.276 7.166 ( -0.000 0.420 0.000) 0.420 7.181 ( 0.000 1.395 -0.000) 1.395 7.249 ( 0.000 -0.108 -0.000) 0.108 7.308 ( 0.000 -0.307 -0.000) 0.307 7.434 ( 0.000 -1.173 -0.000) 1.173 7.506 ( 0.000 -2.713 0.000) 2.713 7.660 ( 0.000 1.452 -0.000) 1.452 7.724 ( 0.000 -0.729 0.000) 0.729 7.996 ( 0.000 0.802 -0.000) 0.802 8.039 ( 0.000 -0.587 -0.000) 0.587 8.249 ( 0.000 1.496 -0.000) 1.496 8.384 ( 0.000 -2.780 -0.000) 2.780 8.616 ( 0.000 2.817 -0.000) 2.817 8.638 ( 0.000 0.039 0.000) 0.039 8.657 ( 0.000 -0.045 -0.000) 0.045 8.694 ( 0.000 0.049 0.000) 0.049 8.923 ( 0.000 -1.052 0.000) 1.052 8.929 ( -0.000 -0.680 -0.000) 0.680 8.950 ( 0.000 0.049 0.000) 0.049 9.002 ( 0.000 -1.561 -0.000) 1.561 9.423 ( 0.000 0.292 -0.000) 0.292 9.507 ( 0.000 -1.971 -0.000) 1.971 9.552 ( 0.000 0.491 0.000) 0.491 9.557 ( -0.000 0.354 -0.000) 0.354 9.926 ( 0.000 3.355 -0.000) 3.355 9.958 ( 0.000 1.246 0.000) 1.246 10.045 ( 0.000 0.672 -0.000) 0.672 10.069 ( 0.000 0.901 -0.000) 0.901 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 8.783 0.000) 8.783 0.854 ( 0.000 10.502 0.000) 10.502 0.902 ( 0.000 -4.323 0.000) 4.323 0.992 ( 0.000 -2.462 0.000) 2.462 1.072 ( 0.000 -0.327 0.000) 0.327 1.102 ( 0.000 -3.533 0.000) 3.533 1.149 ( 0.000 2.162 0.000) 2.162 1.164 ( 0.000 -0.101 0.000) 0.101 1.254 ( 0.000 3.971 0.000) 3.971 1.295 ( 0.000 1.768 0.000) 1.768 1.327 ( 0.000 1.795 0.000) 1.795 1.348 ( 0.000 -1.524 0.000) 1.524 1.563 ( 0.000 2.085 0.000) 2.085 1.565 ( 0.000 2.339 0.000) 2.339 1.678 ( 0.000 4.121 0.000) 4.121 1.707 ( 0.000 0.848 0.000) 0.848 1.738 ( 0.000 0.625 0.000) 0.625 1.750 ( 0.000 -1.507 0.000) 1.507 1.821 ( 0.000 1.059 0.000) 1.059 1.842 ( 0.000 -1.459 0.000) 1.459 1.982 ( 0.000 -0.582 0.000) 0.582 1.987 ( 0.000 -1.042 0.000) 1.042 2.077 ( 0.000 3.531 0.000) 3.531 2.131 ( 0.000 -1.810 0.000) 1.810 2.229 ( 0.000 2.125 0.000) 2.125 2.255 ( 0.000 -0.679 0.000) 0.679 2.321 ( 0.000 0.122 0.000) 0.122 2.328 ( 0.000 0.398 0.000) 0.398 2.460 ( 0.000 0.021 0.000) 0.021 2.462 ( 0.000 -0.496 0.000) 0.496 2.524 ( 0.000 1.791 0.000) 1.791 2.561 ( 0.000 2.340 0.000) 2.340 2.584 ( 0.000 -3.289 0.000) 3.289 2.618 ( 0.000 -0.954 0.000) 0.954 2.654 ( 0.000 -3.766 0.000) 3.766 2.677 ( 0.000 0.414 0.000) 0.414 2.678 ( 0.000 -2.400 0.000) 2.400 2.716 ( 0.000 -3.146 0.000) 3.146 2.824 ( 0.000 2.206 0.000) 2.206 2.852 ( 0.000 -0.221 0.000) 0.221 2.871 ( 0.000 2.774 0.000) 2.774 2.892 ( 0.000 1.333 0.000) 1.333 2.926 ( 0.000 -3.136 0.000) 3.136 2.935 ( 0.000 -3.799 0.000) 3.799 2.979 ( 0.000 2.867 0.000) 2.867 3.014 ( 0.000 -2.020 0.000) 2.020 3.033 ( 0.000 -1.510 0.000) 1.510 3.039 ( 0.000 -3.086 0.000) 3.086 3.163 ( 0.000 1.796 0.000) 1.796 3.214 ( 0.000 -3.098 0.000) 3.098 3.276 ( 0.000 -0.179 0.000) 0.179 3.282 ( 0.000 -1.011 0.000) 1.011 3.334 ( 0.000 0.749 0.000) 0.749 3.339 ( 0.000 -0.474 0.000) 0.474 3.371 ( 0.000 1.466 0.000) 1.466 3.401 ( 0.000 -0.909 0.000) 0.909 3.424 ( 0.000 -0.188 0.000) 0.188 3.432 ( 0.000 -1.715 0.000) 1.715 3.536 ( 0.000 0.953 0.000) 0.953 3.549 ( 0.000 -0.682 0.000) 0.682 3.583 ( 0.000 0.845 0.000) 0.845 3.601 ( 0.000 -0.232 0.000) 0.232 3.654 ( 0.000 -0.380 0.000) 0.380 3.659 ( 0.000 -0.565 0.000) 0.565 3.715 ( 0.000 2.097 0.000) 2.097 3.720 ( 0.000 1.417 0.000) 1.417 3.754 ( 0.000 0.109 0.000) 0.109 3.758 ( 0.000 -0.298 0.000) 0.298 3.814 ( 0.000 1.261 0.000) 1.261 3.853 ( 0.000 -2.196 0.000) 2.196 3.893 ( 0.000 0.722 0.000) 0.722 3.905 ( 0.000 -0.305 0.000) 0.305 3.963 ( 0.000 -0.225 0.000) 0.225 3.963 ( 0.000 -0.171 0.000) 0.171 4.083 ( 0.000 0.538 0.000) 0.538 4.096 ( 0.000 -0.473 0.000) 0.473 4.119 ( 0.000 0.674 0.000) 0.674 4.133 ( 0.000 -0.402 0.000) 0.402 4.144 ( 0.000 0.924 0.000) 0.924 4.156 ( 0.000 -0.636 0.000) 0.636 4.196 ( 0.000 1.757 0.000) 1.757 4.226 ( 0.000 -1.343 0.000) 1.343 4.316 ( 0.000 -0.750 0.000) 0.750 4.317 ( 0.000 -0.264 0.000) 0.264 4.374 ( 0.000 0.136 0.000) 0.136 4.392 ( 0.000 -1.582 0.000) 1.582 4.423 ( 0.000 1.349 0.000) 1.349 4.446 ( 0.000 -0.882 0.000) 0.882 4.513 ( 0.000 -0.189 0.000) 0.189 4.515 ( 0.000 -0.445 0.000) 0.445 4.560 ( 0.000 1.078 0.000) 1.078 4.571 ( 0.000 -0.345 0.000) 0.345 4.606 ( 0.000 1.113 0.000) 1.113 4.614 ( 0.000 0.272 0.000) 0.272 4.624 ( 0.000 -0.988 0.000) 0.988 4.633 ( 0.000 -1.390 0.000) 1.390 4.822 ( 0.000 1.376 0.000) 1.376 4.836 ( 0.000 0.491 0.000) 0.491 4.896 ( 0.000 -1.820 0.000) 1.820 4.898 ( 0.000 -1.551 0.000) 1.551 5.028 ( 0.000 0.304 0.000) 0.304 5.041 ( 0.000 -1.118 0.000) 1.118 5.096 ( 0.000 0.531 0.000) 0.531 5.107 ( 0.000 -0.537 0.000) 0.537 5.276 ( 0.000 1.378 0.000) 1.378 5.283 ( 0.000 0.658 0.000) 0.658 5.400 ( 0.000 2.545 0.000) 2.545 5.425 ( 0.000 0.115 0.000) 0.115 6.715 ( 0.000 1.671 0.000) 1.671 6.751 ( 0.000 -1.815 0.000) 1.815 6.812 ( 0.000 0.572 0.000) 0.572 6.824 ( 0.000 -0.586 0.000) 0.586 6.939 ( 0.000 0.668 0.000) 0.668 6.950 ( 0.000 -0.431 0.000) 0.431 6.992 ( 0.000 1.193 0.000) 1.193 7.012 ( 0.000 -0.786 0.000) 0.786 7.149 ( 0.000 1.575 0.000) 1.575 7.190 ( 0.000 -2.487 0.000) 2.487 7.226 ( 0.000 1.345 0.000) 1.345 7.258 ( 0.000 -1.879 0.000) 1.879 7.470 ( 0.000 0.714 0.000) 0.714 7.487 ( 0.000 -0.857 0.000) 0.857 7.668 ( 0.000 2.480 0.000) 2.480 7.715 ( 0.000 -2.226 0.000) 2.226 8.003 ( 0.000 0.837 0.000) 0.837 8.021 ( 0.000 -0.906 0.000) 0.906 8.278 ( 0.000 2.167 0.000) 2.167 8.331 ( 0.000 -3.072 0.000) 3.072 8.611 ( 0.000 1.006 0.000) 1.006 8.627 ( 0.000 -0.552 0.000) 0.552 8.699 ( 0.000 0.726 0.000) 0.726 8.710 ( 0.000 -0.411 0.000) 0.411 8.865 ( 0.000 -0.202 0.000) 0.202 8.870 ( 0.000 -0.741 0.000) 0.741 8.986 ( 0.000 1.924 0.000) 1.924 9.018 ( 0.000 -1.277 0.000) 1.277 9.455 ( 0.000 0.080 0.000) 0.080 9.461 ( 0.000 -0.403 0.000) 0.403 9.545 ( 0.000 1.877 0.000) 1.877 9.578 ( 0.000 -1.294 0.000) 1.294 9.980 ( 0.000 1.585 0.000) 1.585 10.011 ( 0.000 -1.437 0.000) 1.437 10.069 ( 0.000 0.595 0.000) 0.595 10.074 ( 0.000 0.100 0.000) 0.100 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 1.602 7.189 0.117) 7.367 0.821 ( -1.908 6.560 -0.848) 6.885 0.882 ( -2.822 -0.639 1.261) 3.157 0.928 ( -3.471 -3.363 -1.871) 5.183 1.002 ( -2.662 0.168 -4.369) 5.119 1.048 ( -3.397 -3.159 -2.590) 5.313 1.177 ( 0.996 2.512 4.591) 5.327 1.205 ( 0.927 -0.306 3.120) 3.269 1.277 ( 0.787 3.803 0.257) 3.892 1.298 ( 1.004 2.594 1.908) 3.373 1.365 ( 1.063 1.761 -2.081) 2.927 1.395 ( 1.760 -0.453 -1.547) 2.387 1.504 ( -1.209 2.740 -2.311) 3.783 1.525 ( -2.511 1.236 -0.750) 2.897 1.631 ( -3.147 1.217 -1.025) 3.526 1.659 ( -0.657 -1.053 -2.719) 2.989 1.753 ( 1.361 2.902 -2.146) 3.858 1.773 ( 2.105 0.210 -3.386) 3.993 1.855 ( 0.856 2.147 5.858) 6.297 1.893 ( 1.691 -1.131 3.440) 3.996 1.982 ( 0.359 0.166 0.384) 0.551 2.001 ( 0.159 -1.667 1.177) 2.047 2.042 ( -1.257 1.695 -2.025) 2.924 2.075 ( -2.522 -1.419 -2.477) 3.809 2.226 ( -0.484 0.964 -2.445) 2.673 2.248 ( -1.405 -1.102 -1.678) 2.450 2.326 ( 0.281 3.218 3.836) 5.015 2.367 ( 1.824 -0.552 2.941) 3.504 2.441 ( -0.401 1.620 2.493) 3.001 2.478 ( 0.243 -1.126 -0.503) 1.257 2.530 ( -2.909 1.559 0.168) 3.305 2.551 ( -3.702 0.854 -1.673) 4.151 2.571 ( 1.877 0.526 -2.577) 3.232 2.620 ( 3.155 -0.441 -1.157) 3.389 2.638 ( 0.664 -7.466 -0.135) 7.497 2.655 ( 3.484 -3.021 0.757) 4.673 2.761 ( 1.707 -0.149 2.421) 2.966 2.769 ( 1.783 -0.449 0.621) 1.941 2.815 ( -1.166 0.851 1.668) 2.206 2.841 ( -2.482 -0.724 1.934) 3.228 2.869 ( -0.332 2.431 -0.170) 2.460 2.899 ( 0.383 -0.275 0.026) 0.472 2.915 ( -0.413 -2.014 -0.202) 2.066 2.938 ( 0.663 -2.822 -1.789) 3.406 2.985 ( 0.270 1.065 -0.475) 1.197 2.999 ( -0.976 -1.326 -1.992) 2.584 3.037 ( 0.800 -0.390 2.019) 2.206 3.056 ( 1.266 -2.464 1.604) 3.201 3.159 ( -3.343 1.223 -1.731) 3.959 3.182 ( 1.308 -0.707 -0.998) 1.791 3.211 ( -3.169 -1.374 -1.042) 3.607 3.243 ( -1.125 -2.956 -0.706) 3.241 3.308 ( -1.090 1.320 -2.005) 2.637 3.338 ( -0.780 -1.268 -0.568) 1.593 3.384 ( -0.964 1.331 5.000) 5.263 3.414 ( -0.678 -1.608 2.629) 3.155 3.474 ( 3.290 1.389 -2.542) 4.383 3.491 ( 3.592 0.015 0.437) 3.618 3.522 ( -0.784 -0.166 -1.707) 1.886 3.538 ( 0.244 0.034 0.830) 0.866 3.583 ( 0.664 -0.163 -0.785) 1.041 3.600 ( -0.037 -0.723 -1.252) 1.446 3.640 ( -1.467 -0.091 1.880) 2.386 3.645 ( -1.301 -0.680 1.843) 2.356 3.696 ( -0.948 1.663 -0.344) 1.945 3.721 ( -0.510 -0.510 -0.952) 1.194 3.769 ( 1.320 1.846 -1.176) 2.556 3.798 ( 2.489 -0.279 -1.196) 2.776 3.807 ( -0.537 0.794 -1.812) 2.050 3.847 ( 1.344 -1.807 -0.424) 2.292 3.893 ( -0.360 1.434 2.046) 2.524 3.923 ( 0.473 -1.200 3.279) 3.524 3.973 ( 1.117 0.388 -0.665) 1.356 3.979 ( 1.052 -0.355 -0.592) 1.258 4.056 ( -1.791 1.080 -0.996) 2.316 4.080 ( -1.701 -1.211 -0.688) 2.198 4.107 ( -0.027 1.077 -0.440) 1.164 4.115 ( -0.714 -0.277 0.075) 0.769 4.158 ( 0.588 0.604 0.809) 1.168 4.170 ( 0.413 -1.157 2.362) 2.662 4.215 ( 1.653 1.881 -0.558) 2.565 4.247 ( 1.269 -0.954 0.192) 1.599 4.314 ( -0.478 0.172 -0.655) 0.828 4.330 ( 0.051 -0.336 1.269) 1.314 4.383 ( -0.003 -0.708 0.001) 0.708 4.394 ( 1.176 -1.171 0.952) 1.913 4.425 ( 0.350 1.118 -0.495) 1.272 4.448 ( 0.263 -1.039 -0.516) 1.190 4.511 ( -0.206 0.118 0.040) 0.241 4.517 ( 0.039 -0.355 0.945) 1.010 4.550 ( -0.178 0.920 -1.035) 1.396 4.568 ( 0.093 -0.857 -1.212) 1.488 4.590 ( -1.026 0.392 -0.185) 1.114 4.603 ( -0.997 -0.873 -0.644) 1.473 4.641 ( 1.463 1.457 0.806) 2.217 4.667 ( 1.766 -1.149 1.159) 2.404 4.808 ( -1.120 1.362 -0.430) 1.814 4.829 ( -0.735 -0.342 -0.036) 0.811 4.894 ( 0.073 -0.869 -0.024) 0.873 4.903 ( 0.244 -1.430 0.333) 1.489 5.032 ( 0.271 0.089 -0.022) 0.286 5.045 ( 0.394 -1.293 -0.089) 1.355 5.086 ( -0.716 0.629 -0.294) 0.997 5.100 ( -0.485 -0.746 -0.362) 0.960 5.278 ( -0.007 1.720 0.448) 1.777 5.290 ( 0.382 0.483 0.502) 0.794 5.393 ( -0.518 2.369 -0.365) 2.452 5.414 ( -0.778 0.308 -0.451) 0.951 6.718 ( 0.244 1.014 0.389) 1.113 6.741 ( -0.723 -1.201 -0.008) 1.402 6.824 ( 0.936 0.857 0.699) 1.449 6.841 ( 1.059 -0.814 1.372) 1.914 6.906 ( -1.815 0.929 -1.972) 2.837 6.924 ( -1.489 -0.838 -2.485) 3.016 7.007 ( 0.462 0.661 1.332) 1.557 7.018 ( 0.078 -0.533 1.011) 1.145 7.165 ( 1.530 1.179 -1.196) 2.272 7.190 ( 0.023 -1.034 0.039) 1.035 7.242 ( 1.230 0.976 0.365) 1.613 7.273 ( 1.132 -1.886 0.856) 2.361 7.448 ( -1.520 1.129 -0.334) 1.923 7.476 ( -0.945 -1.652 -0.633) 2.006 7.678 ( 0.496 1.806 0.788) 2.032 7.711 ( -0.364 -1.545 0.143) 1.593 8.007 ( 0.230 0.814 0.445) 0.956 8.024 ( 0.164 -0.831 0.195) 0.869 8.281 ( 0.254 2.107 -0.114) 2.126 8.330 ( -0.086 -2.816 0.143) 2.821 8.622 ( 1.791 1.050 -2.402) 3.175 8.638 ( 1.624 -0.561 -2.150) 2.752 8.687 ( -1.604 0.844 1.324) 2.245 8.700 ( -1.408 -0.398 1.870) 2.374 8.882 ( 1.263 -0.035 1.255) 1.781 8.891 ( 1.770 -0.964 0.149) 2.021 8.974 ( -1.073 1.464 -0.194) 1.825 9.002 ( -1.520 -1.249 -0.194) 1.977 9.444 ( -0.439 0.771 -0.751) 1.162 9.465 ( -0.025 -1.314 0.677) 1.478 9.551 ( 0.457 1.384 0.087) 1.460 9.573 ( -0.393 -0.844 -0.106) 0.937 9.975 ( -0.331 1.475 -0.321) 1.545 9.996 ( -1.008 -0.567 -1.098) 1.595 10.063 ( -0.302 0.851 0.004) 0.902 10.074 ( -0.081 -0.148 0.319) 0.361 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 0.000 3.699 -0.000) 3.699 0.823 ( 0.000 2.685 -0.000) 2.685 0.847 ( -0.000 1.871 -0.000) 1.871 0.879 ( 0.000 -0.433 0.000) 0.433 0.962 ( 0.000 0.088 0.000) 0.088 0.998 ( 0.000 -2.468 -0.000) 2.468 1.234 ( -0.000 4.210 -0.000) 4.210 1.241 ( 0.000 0.866 0.000) 0.866 1.244 ( -0.000 1.115 -0.000) 1.115 1.280 ( 0.000 0.852 -0.000) 0.852 1.364 ( -0.000 1.979 -0.000) 1.979 1.374 ( 0.000 0.666 0.000) 0.666 1.524 ( -0.000 2.791 -0.000) 2.791 1.526 ( 0.000 2.662 0.000) 2.662 1.587 ( 0.000 1.939 -0.000) 1.939 1.639 ( 0.000 -2.906 0.000) 2.906 1.768 ( 0.000 1.988 -0.000) 1.988 1.778 ( 0.000 0.635 0.000) 0.635 1.888 ( 0.000 3.412 -0.000) 3.412 1.923 ( 0.000 -0.577 0.000) 0.577 1.989 ( 0.000 0.093 -0.000) 0.093 2.003 ( -0.000 -1.523 -0.000) 1.523 2.021 ( 0.000 0.672 0.000) 0.672 2.040 ( 0.000 -0.808 0.000) 0.808 2.209 ( 0.000 -0.079 0.000) 0.079 2.228 ( 0.000 -1.631 0.000) 1.631 2.336 ( 0.000 4.049 -0.000) 4.049 2.398 ( 0.000 -1.547 0.000) 1.547 2.454 ( 0.000 0.862 0.000) 0.862 2.465 ( 0.000 -1.193 -0.000) 1.193 2.492 ( 0.000 2.239 0.000) 2.239 2.524 ( 0.000 2.006 0.000) 2.006 2.575 ( 0.000 1.110 0.000) 1.110 2.627 ( 0.000 -5.626 -0.000) 5.626 2.699 ( -0.000 -1.998 0.000) 1.998 2.703 ( 0.000 -3.770 -0.000) 3.770 2.774 ( -0.000 0.557 -0.000) 0.557 2.781 ( 0.000 0.070 0.000) 0.070 2.791 ( -0.000 0.471 0.000) 0.471 2.818 ( 0.000 -1.703 -0.000) 1.703 2.870 ( 0.000 1.400 -0.000) 1.400 2.894 ( 0.000 -0.295 -0.000) 0.295 2.923 ( 0.000 -2.507 -0.000) 2.507 2.933 ( 0.000 -3.759 -0.000) 3.759 2.971 ( 0.000 -0.305 0.000) 0.305 2.972 ( 0.000 -0.431 0.000) 0.431 3.068 ( 0.000 1.838 0.000) 1.838 3.102 ( 0.000 3.850 0.000) 3.850 3.103 ( -0.000 -1.666 -0.000) 1.666 3.179 ( 0.000 -3.703 0.000) 3.703 3.198 ( 0.000 -1.471 -0.000) 1.471 3.227 ( 0.000 -3.109 -0.000) 3.109 3.284 ( 0.000 1.141 0.000) 1.141 3.320 ( 0.000 -1.825 -0.000) 1.825 3.390 ( 0.000 1.329 -0.000) 1.329 3.415 ( 0.000 -1.147 0.000) 1.147 3.497 ( 0.000 2.094 -0.000) 2.094 3.506 ( 0.000 3.177 0.000) 3.177 3.516 ( 0.000 0.373 -0.000) 0.373 3.564 ( 0.000 -2.081 0.000) 2.081 3.587 ( 0.000 -0.284 -0.000) 0.284 3.605 ( 0.000 -2.306 0.000) 2.306 3.627 ( 0.000 0.159 0.000) 0.159 3.640 ( -0.000 -1.193 0.000) 1.193 3.682 ( 0.000 1.009 -0.000) 1.009 3.700 ( 0.000 -0.655 -0.000) 0.655 3.779 ( 0.000 1.034 0.000) 1.034 3.790 ( 0.000 0.371 -0.000) 0.371 3.825 ( 0.000 1.417 0.000) 1.417 3.869 ( 0.000 -2.035 -0.000) 2.035 3.899 ( 0.000 1.950 0.000) 1.950 3.946 ( 0.000 -2.273 0.000) 2.273 3.982 ( -0.000 0.933 0.000) 0.933 3.998 ( 0.000 -0.549 0.000) 0.549 4.018 ( -0.000 1.973 -0.000) 1.973 4.054 ( 0.000 -1.590 -0.000) 1.590 4.108 ( 0.000 -0.214 -0.000) 0.214 4.109 ( 0.000 -0.006 0.000) 0.006 4.172 ( -0.000 1.557 -0.000) 1.557 4.179 ( 0.000 0.420 0.000) 0.420 4.245 ( 0.000 -0.293 0.000) 0.293 4.263 ( 0.000 -0.544 -0.000) 0.544 4.290 ( 0.000 1.304 -0.000) 1.304 4.328 ( 0.000 -0.991 -0.000) 0.991 4.384 ( 0.000 0.433 0.000) 0.433 4.418 ( 0.000 -2.198 0.000) 2.198 4.427 ( 0.000 0.772 0.000) 0.772 4.451 ( 0.000 -1.431 -0.000) 1.431 4.508 ( 0.000 1.118 -0.000) 1.118 4.522 ( 0.000 -0.243 0.000) 0.243 4.546 ( 0.000 0.658 -0.000) 0.658 4.565 ( 0.000 -1.226 -0.000) 1.226 4.576 ( -0.000 0.285 0.000) 0.285 4.588 ( 0.000 -0.924 -0.000) 0.924 4.662 ( 0.000 2.124 0.000) 2.124 4.692 ( 0.000 -1.009 -0.000) 1.009 4.790 ( 0.000 1.434 -0.000) 1.434 4.817 ( 0.000 -1.110 0.000) 1.110 4.897 ( 0.000 -0.454 -0.000) 0.454 4.906 ( 0.000 -1.173 -0.000) 1.173 5.035 ( 0.000 0.095 -0.000) 0.095 5.050 ( 0.000 -1.398 -0.000) 1.398 5.076 ( 0.000 0.593 -0.000) 0.593 5.091 ( 0.000 -0.952 -0.000) 0.952 5.279 ( 0.000 2.088 -0.000) 2.088 5.297 ( 0.000 0.282 -0.000) 0.282 5.385 ( 0.000 2.159 -0.000) 2.159 5.402 ( 0.000 0.501 -0.000) 0.501 6.728 ( 0.000 -0.185 0.000) 0.185 6.728 ( -0.000 -0.208 -0.000) 0.208 6.848 ( 0.000 1.664 0.000) 1.664 6.867 ( 0.000 0.303 0.000) 0.303 6.871 ( 0.000 0.068 0.000) 0.068 6.885 ( -0.000 -1.855 -0.000) 1.855 7.015 ( 0.000 0.412 -0.000) 0.412 7.023 ( 0.000 -0.542 0.000) 0.542 7.178 ( -0.000 0.720 0.000) 0.720 7.191 ( 0.000 -0.358 -0.000) 0.358 7.261 ( 0.000 1.321 -0.000) 1.321 7.291 ( 0.000 -1.373 -0.000) 1.373 7.429 ( 0.000 0.718 0.000) 0.718 7.458 ( 0.000 -2.026 -0.000) 2.026 7.686 ( 0.000 1.190 -0.000) 1.190 7.707 ( 0.000 -0.928 0.000) 0.928 8.012 ( 0.000 0.753 -0.000) 0.753 8.026 ( 0.000 -0.684 -0.000) 0.684 8.284 ( 0.000 2.046 -0.000) 2.046 8.330 ( 0.000 -2.566 -0.000) 2.566 8.644 ( -0.000 0.455 0.000) 0.455 8.653 ( -0.000 -0.362 -0.000) 0.362 8.662 ( 0.000 1.775 -0.000) 1.775 8.687 ( 0.000 -0.766 -0.000) 0.766 8.912 ( 0.000 -0.135 0.000) 0.135 8.916 ( -0.000 -0.475 -0.000) 0.475 8.956 ( 0.000 0.569 -0.000) 0.569 8.973 ( 0.000 -1.194 -0.000) 1.194 9.437 ( 0.000 1.119 -0.000) 1.119 9.467 ( 0.000 -1.884 -0.000) 1.884 9.562 ( 0.000 0.324 0.000) 0.324 9.563 ( -0.000 0.182 -0.000) 0.182 9.971 ( -0.000 1.182 -0.000) 1.182 9.976 ( 0.000 0.507 0.000) 0.507 10.061 ( 0.000 0.861 -0.000) 0.861 10.074 ( 0.000 -0.321 -0.000) 0.321 ======================= Grid point 35 (13/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 2.156 0.000 15.008) 15.162 0.398 ( 3.132 0.000 18.792) 19.051 0.755 ( -3.371 0.000 31.295) 31.476 0.920 ( 0.659 0.000 -12.557) 12.575 0.930 ( -4.334 0.000 -5.091) 6.686 0.983 ( 3.566 0.000 0.181) 3.571 1.007 ( 5.816 0.000 -0.572) 5.845 1.041 ( -3.745 0.000 -3.277) 4.976 1.192 ( 3.352 0.000 -1.042) 3.510 1.248 ( -0.427 0.000 -0.801) 0.908 1.303 ( 0.601 0.000 0.002) 0.601 1.339 ( 4.547 0.000 -0.181) 4.551 1.354 ( -6.985 0.000 9.864) 12.087 1.385 ( -2.442 0.000 -1.677) 2.962 1.613 ( -5.678 0.000 8.934) 10.585 1.663 ( 0.457 0.000 2.530) 2.571 1.761 ( -1.009 0.000 4.025) 4.150 1.806 ( -7.743 0.000 4.990) 9.212 1.821 ( 1.577 0.000 -4.121) 4.412 1.872 ( 1.527 0.000 -2.194) 2.673 1.943 ( 0.598 0.000 1.707) 1.809 1.999 ( 0.174 0.000 -2.475) 2.481 2.034 ( 1.733 0.000 -6.258) 6.493 2.136 ( -0.217 0.000 -5.265) 5.269 2.185 ( 0.812 0.000 -14.415) 14.437 2.194 ( -4.892 0.000 -2.732) 5.603 2.291 ( 0.671 0.000 -1.101) 1.290 2.348 ( 2.946 0.000 2.802) 4.066 2.396 ( 0.069 0.000 -0.503) 0.507 2.421 ( 1.733 0.000 -2.566) 3.096 2.457 ( 4.294 0.000 -7.661) 8.782 2.596 ( -1.847 0.000 0.501) 1.913 2.611 ( 3.666 0.000 2.966) 4.716 2.657 ( 2.569 0.000 -9.549) 9.888 2.710 ( 2.391 0.000 2.878) 3.742 2.729 ( 2.124 0.000 1.050) 2.369 2.754 ( -1.754 0.000 0.784) 1.921 2.780 ( -2.580 0.000 2.522) 3.607 2.815 ( -0.570 0.000 0.152) 0.590 2.845 ( 0.846 0.000 2.633) 2.766 2.911 ( 1.998 0.000 0.335) 2.026 2.932 ( -0.066 0.000 -1.161) 1.163 2.977 ( 4.963 0.000 2.922) 5.759 3.037 ( -5.400 0.000 3.483) 6.426 3.057 ( 0.644 0.000 -0.717) 0.964 3.068 ( 2.580 0.000 -0.569) 2.642 3.121 ( 2.175 0.000 0.143) 2.180 3.144 ( -4.356 0.000 1.905) 4.754 3.212 ( -0.326 0.000 -0.510) 0.606 3.268 ( 0.089 0.000 -2.094) 2.096 3.274 ( 5.400 0.000 -1.952) 5.742 3.287 ( -3.632 0.000 -4.394) 5.701 3.378 ( 0.205 0.000 -1.341) 1.357 3.396 ( -0.637 0.000 -4.348) 4.395 3.439 ( 0.076 0.000 -1.544) 1.545 3.475 ( 1.316 0.000 -0.260) 1.341 3.501 ( -0.475 0.000 -1.871) 1.930 3.513 ( -2.587 0.000 1.731) 3.113 3.544 ( -0.827 0.000 -0.355) 0.900 3.595 ( 0.941 0.000 1.642) 1.893 3.601 ( -2.882 0.000 1.739) 3.366 3.644 ( -0.648 0.000 0.076) 0.652 3.681 ( -2.528 0.000 0.663) 2.614 3.696 ( 0.750 0.000 0.630) 0.979 3.699 ( 1.013 0.000 4.637) 4.747 3.742 ( -2.647 0.000 4.310) 5.058 3.757 ( 2.372 0.000 4.604) 5.179 3.782 ( -0.666 0.000 -0.786) 1.031 3.793 ( 1.948 0.000 2.291) 3.007 3.825 ( 1.859 0.000 -1.274) 2.253 3.840 ( -0.294 0.000 1.408) 1.439 3.843 ( -0.392 0.000 0.233) 0.457 3.884 ( -0.223 0.000 0.875) 0.903 3.981 ( 0.060 0.000 -1.098) 1.100 4.001 ( 1.009 0.000 -2.229) 2.447 4.065 ( 1.201 0.000 -0.210) 1.220 4.068 ( -0.060 0.000 4.428) 4.429 4.090 ( -1.602 0.000 -0.035) 1.602 4.184 ( -0.455 0.000 -0.445) 0.637 4.203 ( -0.264 0.000 1.098) 1.129 4.203 ( 0.686 0.000 3.571) 3.636 4.224 ( -0.427 0.000 -7.253) 7.266 4.320 ( -0.473 0.000 -0.798) 0.928 4.362 ( 1.103 0.000 2.263) 2.517 4.369 ( 2.934 0.000 -1.244) 3.187 4.404 ( -1.064 0.000 0.134) 1.072 4.449 ( 1.406 0.000 -0.274) 1.433 4.450 ( -1.873 0.000 -0.189) 1.883 4.481 ( 0.353 0.000 -1.789) 1.824 4.544 ( 0.262 0.000 -0.841) 0.881 4.557 ( 1.248 0.000 1.230) 1.753 4.611 ( 0.000 0.000 0.261) 0.261 4.623 ( 0.512 0.000 2.998) 3.042 4.626 ( -1.779 0.000 -2.756) 3.280 4.658 ( -1.094 0.000 3.771) 3.926 4.721 ( 0.305 0.000 0.368) 0.478 4.815 ( -0.671 0.000 -1.080) 1.272 4.876 ( 0.390 0.000 0.048) 0.393 4.901 ( 0.904 0.000 -2.913) 3.050 4.934 ( -0.174 0.000 -1.522) 1.532 5.008 ( 0.354 0.000 1.257) 1.306 5.073 ( 0.175 0.000 -1.381) 1.392 5.087 ( -1.408 0.000 3.823) 4.074 5.144 ( -0.733 0.000 0.834) 1.110 5.185 ( 0.009 0.000 0.182) 0.183 5.226 ( -0.156 0.000 -0.085) 0.177 5.231 ( -1.008 0.000 -1.036) 1.445 5.243 ( -1.214 0.000 -1.050) 1.605 6.693 ( 0.521 0.000 2.367) 2.424 6.774 ( -0.757 0.000 0.655) 1.001 6.857 ( 0.454 0.000 0.989) 1.088 6.878 ( -1.948 0.000 -0.892) 2.143 6.919 ( -0.352 0.000 -3.323) 3.341 6.937 ( 1.310 0.000 0.566) 1.427 6.974 ( -1.264 0.000 -1.366) 1.861 7.006 ( 0.270 0.000 -3.768) 3.777 7.178 ( -1.191 0.000 5.806) 5.927 7.212 ( 0.151 0.000 3.200) 3.203 7.300 ( -0.366 0.000 -0.352) 0.508 7.398 ( -1.127 0.000 -4.231) 4.379 7.461 ( 0.522 0.000 2.644) 2.695 7.469 ( -0.442 0.000 1.169) 1.250 7.743 ( -1.707 0.000 -0.367) 1.746 7.768 ( -1.034 0.000 -1.803) 2.078 8.046 ( -0.468 0.000 5.637) 5.657 8.171 ( 0.597 0.000 -3.862) 3.907 8.182 ( -1.586 0.000 -1.107) 1.934 8.414 ( 3.181 0.000 -6.528) 7.262 8.509 ( -2.712 0.000 3.239) 4.225 8.644 ( 1.659 0.000 -1.022) 1.948 8.671 ( 0.847 0.000 -2.919) 3.039 8.693 ( -1.132 0.000 -0.210) 1.151 8.896 ( -5.094 0.000 3.061) 5.943 8.932 ( 2.762 0.000 -0.018) 2.762 8.973 ( 0.174 0.000 4.009) 4.013 9.016 ( -2.556 0.000 -1.138) 2.798 9.446 ( -1.024 0.000 -0.296) 1.066 9.456 ( 1.579 0.000 -1.323) 2.060 9.532 ( 0.725 0.000 1.686) 1.835 9.592 ( 0.217 0.000 -1.747) 1.760 9.839 ( -1.316 0.000 3.814) 4.034 9.936 ( -0.380 0.000 1.572) 1.617 10.008 ( 0.591 0.000 -2.430) 2.501 10.020 ( 0.890 0.000 -1.713) 1.930 ======================= Grid point 36 (14/40) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 6.180 0.000 10.574) 12.248 0.585 ( 6.642 0.000 14.456) 15.909 0.725 ( -11.330 0.000 -4.036) 12.027 0.850 ( 1.859 0.000 -14.373) 14.493 0.946 ( 1.887 0.000 4.989) 5.334 0.969 ( 0.635 0.000 -8.008) 8.033 1.066 ( 1.019 0.000 8.922) 8.980 1.139 ( 4.520 0.000 2.579) 5.204 1.182 ( -6.115 0.000 3.364) 6.979 1.223 ( 0.076 0.000 -2.345) 2.346 1.289 ( -1.001 0.000 4.953) 5.053 1.309 ( 0.552 0.000 -0.147) 0.571 1.315 ( -3.867 0.000 1.719) 4.232 1.389 ( -0.925 0.000 6.635) 6.699 1.574 ( -3.397 0.000 7.241) 7.998 1.645 ( -3.062 0.000 5.359) 6.172 1.685 ( -4.436 0.000 5.260) 6.881 1.707 ( -3.668 0.000 -4.091) 5.495 1.833 ( 2.045 0.000 2.117) 2.943 1.946 ( -0.691 0.000 3.444) 3.513 1.968 ( 2.548 0.000 -4.001) 4.744 2.015 ( 5.272 0.000 -3.400) 6.273 2.044 ( 0.781 0.000 1.238) 1.464 2.095 ( 1.514 0.000 -7.189) 7.347 2.118 ( -1.199 0.000 -0.924) 1.514 2.180 ( 3.914 0.000 -10.580) 11.281 2.302 ( 0.475 0.000 1.332) 1.414 2.378 ( -0.977 0.000 -1.785) 2.035 2.380 ( -0.757 0.000 -4.967) 5.025 2.424 ( 2.936 0.000 1.360) 3.236 2.520 ( -2.000 0.000 -1.989) 2.821 2.559 ( 5.060 0.000 -6.382) 8.144 2.614 ( -4.135 0.000 -0.219) 4.141 2.646 ( 1.896 0.000 -6.799) 7.058 2.701 ( -2.509 0.000 1.209) 2.785 2.713 ( -3.012 0.000 -0.198) 3.019 2.753 ( -0.087 0.000 4.209) 4.209 2.764 ( 0.505 0.000 -1.754) 1.825 2.829 ( 2.288 0.000 1.467) 2.718 2.912 ( 1.992 0.000 4.042) 4.506 2.927 ( -0.115 0.000 -2.218) 2.221 2.946 ( -0.432 0.000 -2.726) 2.760 2.967 ( -1.819 0.000 2.652) 3.216 3.006 ( -2.307 0.000 -2.674) 3.532 3.059 ( -3.258 0.000 0.391) 3.281 3.076 ( -0.986 0.000 -0.904) 1.338 3.114 ( 2.260 0.000 -2.518) 3.383 3.151 ( 0.134 0.000 0.481) 0.499 3.186 ( -0.863 0.000 -0.813) 1.186 3.221 ( 1.265 0.000 0.721) 1.456 3.294 ( 2.864 0.000 -0.232) 2.874 3.354 ( 2.664 0.000 0.894) 2.810 3.373 ( 0.574 0.000 -4.022) 4.063 3.385 ( 1.138 0.000 0.665) 1.318 3.424 ( -4.037 0.000 -1.324) 4.249 3.455 ( 1.304 0.000 0.238) 1.326 3.498 ( 1.630 0.000 -2.185) 2.726 3.502 ( -1.931 0.000 6.579) 6.856 3.539 ( 1.674 0.000 -3.400) 3.790 3.567 ( -0.189 0.000 1.389) 1.402 3.627 ( 0.178 0.000 0.783) 0.803 3.650 ( -0.293 0.000 -0.198) 0.354 3.662 ( -1.278 0.000 2.992) 3.254 3.678 ( -0.669 0.000 0.357) 0.758 3.725 ( -0.084 0.000 1.000) 1.004 3.760 ( -1.477 0.000 -0.605) 1.596 3.773 ( -0.540 0.000 7.978) 7.996 3.798 ( -1.223 0.000 2.959) 3.201 3.835 ( 1.700 0.000 -0.368) 1.739 3.845 ( 0.118 0.000 0.711) 0.720 3.849 ( 0.502 0.000 -1.640) 1.715 3.856 ( 2.980 0.000 0.854) 3.100 3.875 ( -0.756 0.000 1.986) 2.125 3.986 ( 0.881 0.000 -1.592) 1.820 4.017 ( 1.461 0.000 -0.805) 1.668 4.037 ( -4.567 0.000 -1.993) 4.983 4.040 ( -0.202 0.000 -4.237) 4.242 4.099 ( -0.192 0.000 2.407) 2.415 4.147 ( 1.024 0.000 -0.798) 1.299 4.199 ( 0.332 0.000 -1.011) 1.064 4.228 ( -0.365 0.000 2.358) 2.386 4.272 ( 1.151 0.000 1.365) 1.785 4.317 ( 1.498 0.000 2.047) 2.537 4.354 ( -2.630 0.000 -0.930) 2.790 4.382 ( 0.763 0.000 -3.686) 3.765 4.401 ( -0.047 0.000 -0.819) 0.821 4.444 ( 1.295 0.000 1.284) 1.824 4.487 ( 2.282 0.000 -0.852) 2.436 4.498 ( 1.519 0.000 0.809) 1.721 4.527 ( -0.802 0.000 -3.032) 3.137 4.580 ( 0.319 0.000 1.680) 1.710 4.580 ( -1.251 0.000 -0.101) 1.255 4.614 ( 0.166 0.000 0.670) 0.690 4.632 ( -1.121 0.000 -0.415) 1.196 4.667 ( -0.334 0.000 3.351) 3.368 4.727 ( 0.309 0.000 -0.448) 0.544 4.801 ( 0.000 0.000 -0.224) 0.224 4.885 ( 0.836 0.000 -1.673) 1.870 4.899 ( 0.024 0.000 -0.793) 0.793 4.924 ( 0.281 0.000 -2.031) 2.050 5.015 ( -0.558 0.000 1.134) 1.264 5.059 ( -0.513 0.000 -1.290) 1.388 5.083 ( -1.150 0.000 3.828) 3.997 5.146 ( 0.096 0.000 1.634) 1.637 5.187 ( -0.104 0.000 0.461) 0.473 5.222 ( 0.386 0.000 -0.812) 0.899 5.230 ( 0.477 0.000 0.081) 0.484 5.236 ( 0.831 0.000 -0.538) 0.990 6.735 ( 1.834 0.000 2.460) 3.069 6.767 ( -0.261 0.000 0.497) 0.562 6.824 ( -2.750 0.000 0.059) 2.751 6.852 ( -0.634 0.000 -1.158) 1.320 6.902 ( -0.597 0.000 1.832) 1.927 6.953 ( 0.672 0.000 -1.556) 1.695 6.964 ( 0.489 0.000 -0.437) 0.656 7.025 ( 2.984 0.000 -1.832) 3.501 7.172 ( -2.000 0.000 5.463) 5.818 7.213 ( -2.000 0.000 2.597) 3.278 7.278 ( -1.294 0.000 0.102) 1.298 7.320 ( -2.774 0.000 -2.817) 3.953 7.490 ( 0.546 0.000 1.320) 1.428 7.519 ( 3.001 0.000 -0.073) 3.002 7.706 ( -1.951 0.000 2.460) 3.139 7.742 ( -0.340 0.000 -0.436) 0.553 8.061 ( -2.357 0.000 6.896) 7.287 8.115 ( -2.825 0.000 1.788) 3.344 8.161 ( 0.944 0.000 -4.095) 4.202 8.429 ( 1.966 0.000 -6.521) 6.811 8.466 ( -1.536 0.000 1.201) 1.950 8.637 ( -1.497 0.000 -3.560) 3.862 8.652 ( -0.116 0.000 -2.907) 2.909 8.693 ( 0.907 0.000 2.000) 2.196 8.923 ( 2.572 0.000 2.171) 3.365 8.929 ( -2.378 0.000 -1.590) 2.861 9.019 ( 2.776 0.000 0.718) 2.867 9.033 ( 1.774 0.000 4.973) 5.280 9.437 ( 0.051 0.000 0.631) 0.633 9.486 ( 2.455 0.000 -1.578) 2.919 9.545 ( -0.172 0.000 0.408) 0.442 9.567 ( -1.351 0.000 -2.383) 2.739 9.845 ( -0.638 0.000 4.704) 4.747 9.927 ( -1.209 0.000 0.957) 1.542 10.001 ( 0.518 0.000 -2.822) 2.869 10.025 ( 0.414 0.000 -1.329) 1.392 ======================= Grid point 37 (15/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -11.502 0.000 -0.512) 11.513 0.664 ( 7.687 0.000 5.282) 9.327 0.699 ( -11.234 0.000 -3.548) 11.782 0.828 ( 3.664 0.000 -11.111) 11.699 0.885 ( 5.828 0.000 5.082) 7.732 0.968 ( 3.708 0.000 -7.713) 8.558 1.042 ( -9.526 0.000 11.461) 14.903 1.121 ( -1.261 0.000 -4.046) 4.238 1.137 ( -1.864 0.000 -3.629) 4.079 1.220 ( -5.637 0.000 7.786) 9.612 1.224 ( -1.310 0.000 1.247) 1.809 1.342 ( 2.026 0.000 -0.317) 2.051 1.368 ( 1.993 0.000 4.136) 4.591 1.459 ( 2.078 0.000 6.181) 6.521 1.526 ( -2.447 0.000 5.367) 5.899 1.650 ( -4.009 0.000 8.758) 9.632 1.676 ( 1.173 0.000 10.244) 10.311 1.732 ( 4.200 0.000 1.679) 4.523 1.846 ( 0.842 0.000 -0.082) 0.846 1.939 ( -1.969 0.000 -2.662) 3.311 1.965 ( -0.969 0.000 3.650) 3.777 2.040 ( 2.944 0.000 -9.226) 9.684 2.074 ( -0.668 0.000 -4.000) 4.056 2.139 ( 5.122 0.000 -0.636) 5.161 2.159 ( 4.061 0.000 3.495) 5.358 2.206 ( 2.381 0.000 -4.639) 5.214 2.321 ( 0.048 0.000 1.349) 1.350 2.330 ( -0.878 0.000 -1.300) 1.568 2.337 ( -1.897 0.000 -0.157) 1.904 2.457 ( -0.705 0.000 -1.397) 1.564 2.508 ( 2.783 0.000 -5.933) 6.553 2.558 ( 0.352 0.000 0.709) 0.791 2.596 ( 2.690 0.000 -7.583) 8.046 2.615 ( -4.844 0.000 -3.188) 5.799 2.642 ( -0.166 0.000 -3.090) 3.094 2.695 ( 1.813 0.000 -3.328) 3.790 2.747 ( -0.460 0.000 0.257) 0.527 2.760 ( -1.908 0.000 1.222) 2.266 2.874 ( -2.509 0.000 -3.200) 4.067 2.889 ( 2.079 0.000 2.405) 3.180 2.930 ( 1.996 0.000 -0.791) 2.147 2.932 ( 0.899 0.000 -2.583) 2.735 2.973 ( -3.890 0.000 -3.887) 5.499 2.982 ( 0.965 0.000 3.546) 3.675 3.000 ( -0.023 0.000 -0.068) 0.071 3.047 ( 0.045 0.000 1.951) 1.952 3.113 ( 0.550 0.000 -4.757) 4.789 3.154 ( 1.154 0.000 -1.051) 1.561 3.222 ( 0.904 0.000 2.013) 2.207 3.246 ( 0.083 0.000 2.016) 2.018 3.306 ( -4.313 0.000 -0.304) 4.324 3.343 ( -0.920 0.000 -0.255) 0.955 3.371 ( 1.380 0.000 1.015) 1.713 3.396 ( 1.292 0.000 -2.332) 2.666 3.426 ( 1.413 0.000 0.573) 1.525 3.502 ( 2.578 0.000 1.944) 3.229 3.509 ( 0.571 0.000 0.780) 0.967 3.538 ( 2.707 0.000 0.794) 2.821 3.562 ( 0.591 0.000 4.244) 4.285 3.602 ( 0.672 0.000 -0.766) 1.019 3.604 ( -1.452 0.000 -0.539) 1.549 3.645 ( -2.266 0.000 2.435) 3.326 3.646 ( -0.909 0.000 -0.361) 0.978 3.676 ( -0.166 0.000 -0.189) 0.251 3.676 ( -0.802 0.000 4.179) 4.255 3.735 ( -2.973 0.000 0.530) 3.020 3.778 ( -2.126 0.000 3.972) 4.505 3.784 ( -0.691 0.000 0.909) 1.142 3.835 ( -0.963 0.000 -0.364) 1.029 3.843 ( 0.128 0.000 -1.806) 1.811 3.864 ( -0.899 0.000 -0.874) 1.254 3.875 ( 2.090 0.000 -2.147) 2.996 3.912 ( -4.618 0.000 -2.682) 5.341 3.930 ( 1.913 0.000 4.161) 4.579 3.980 ( -0.120 0.000 -1.888) 1.892 4.036 ( 2.172 0.000 -4.447) 4.949 4.068 ( 2.489 0.000 0.384) 2.519 4.121 ( 0.902 0.000 3.322) 3.442 4.165 ( 0.319 0.000 -0.575) 0.658 4.199 ( -0.159 0.000 -0.690) 0.708 4.217 ( -1.823 0.000 2.786) 3.329 4.229 ( -2.800 0.000 -1.420) 3.140 4.322 ( -0.079 0.000 0.459) 0.466 4.361 ( 0.151 0.000 -4.684) 4.687 4.373 ( 0.553 0.000 1.203) 1.324 4.415 ( 1.440 0.000 -0.265) 1.464 4.464 ( 0.029 0.000 1.517) 1.517 4.486 ( -1.237 0.000 -1.044) 1.619 4.528 ( -0.067 0.000 -1.239) 1.241 4.528 ( 2.323 0.000 -0.800) 2.457 4.559 ( -0.443 0.000 -0.886) 0.991 4.565 ( -2.000 0.000 -0.695) 2.117 4.620 ( 0.438 0.000 1.223) 1.299 4.639 ( 1.241 0.000 2.052) 2.398 4.672 ( -1.147 0.000 3.244) 3.441 4.726 ( -0.181 0.000 -0.693) 0.716 4.814 ( 0.968 0.000 0.358) 1.032 4.883 ( 0.215 0.000 -2.287) 2.297 4.896 ( 0.262 0.000 -0.855) 0.894 4.921 ( 0.713 0.000 -1.752) 1.892 5.003 ( -0.995 0.000 0.961) 1.383 5.053 ( 0.626 0.000 -0.605) 0.871 5.087 ( -1.036 0.000 4.251) 4.376 5.156 ( -0.190 0.000 1.679) 1.690 5.187 ( -0.050 0.000 0.181) 0.188 5.227 ( 0.855 0.000 -0.869) 1.220 5.238 ( 0.046 0.000 0.295) 0.298 5.262 ( 1.824 0.000 -0.889) 2.029 6.735 ( -2.440 0.000 -0.163) 2.446 6.771 ( 0.417 0.000 0.333) 0.533 6.828 ( 2.026 0.000 3.193) 3.782 6.843 ( -0.259 0.000 0.823) 0.863 6.903 ( -0.563 0.000 3.002) 3.054 6.947 ( -0.156 0.000 -2.179) 2.185 6.987 ( 1.733 0.000 1.472) 2.273 7.083 ( 2.903 0.000 -0.069) 2.903 7.131 ( -3.743 0.000 -0.559) 3.784 7.155 ( -3.344 0.000 -1.553) 3.687 7.276 ( 0.349 0.000 1.771) 1.805 7.307 ( 2.240 0.000 0.665) 2.337 7.484 ( -1.485 0.000 0.430) 1.546 7.553 ( 0.807 0.000 -1.659) 1.845 7.690 ( -1.994 0.000 4.847) 5.242 7.758 ( 1.342 0.000 1.153) 1.769 8.026 ( -2.942 0.000 3.845) 4.841 8.119 ( -0.713 0.000 6.559) 6.597 8.163 ( 1.646 0.000 -3.717) 4.065 8.415 ( 0.737 0.000 -6.561) 6.602 8.458 ( 0.333 0.000 -0.450) 0.560 8.603 ( 0.550 0.000 -2.661) 2.717 8.633 ( 0.602 0.000 -4.339) 4.381 8.717 ( 0.022 0.000 1.796) 1.797 8.884 ( -0.222 0.000 -3.441) 3.449 8.968 ( 0.519 0.000 1.216) 1.322 9.068 ( 0.322 0.000 3.576) 3.590 9.091 ( 1.151 0.000 5.533) 5.652 9.454 ( 0.933 0.000 1.359) 1.648 9.507 ( -1.200 0.000 -3.605) 3.799 9.528 ( -1.339 0.000 -0.434) 1.408 9.541 ( 1.932 0.000 -0.721) 2.063 9.860 ( -1.087 0.000 4.530) 4.658 9.911 ( -0.455 0.000 0.896) 1.005 9.997 ( 0.825 0.000 -2.985) 3.097 10.022 ( 0.161 0.000 -1.300) 1.310 ======================= Grid point 38 (16/40) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -8.442 0.000 8.825) 12.213 0.385 ( -13.462 0.000 5.055) 14.380 0.817 ( -14.425 0.000 23.694) 27.740 0.845 ( 8.339 0.000 1.809) 8.533 0.894 ( 1.648 0.000 -3.779) 4.123 0.984 ( 1.695 0.000 -6.740) 6.950 0.997 ( 0.964 0.000 -8.274) 8.330 1.126 ( 1.816 0.000 -1.219) 2.187 1.168 ( -3.600 0.000 -1.392) 3.860 1.170 ( 8.179 0.000 3.598) 8.935 1.234 ( 1.507 0.000 3.575) 3.880 1.321 ( -1.987 0.000 -2.283) 3.027 1.391 ( -2.049 0.000 4.409) 4.862 1.471 ( -3.052 0.000 0.062) 3.052 1.596 ( 1.793 0.000 12.112) 12.244 1.620 ( -0.702 0.000 4.658) 4.710 1.762 ( -0.429 0.000 8.352) 8.363 1.785 ( 1.229 0.000 -4.582) 4.744 1.879 ( 0.381 0.000 3.179) 3.202 1.898 ( -0.146 0.000 -2.199) 2.204 1.935 ( -3.544 0.000 2.885) 4.570 2.021 ( -0.905 0.000 -4.279) 4.373 2.046 ( 2.026 0.000 -7.370) 7.643 2.158 ( -0.457 0.000 -5.219) 5.239 2.260 ( 3.064 0.000 2.736) 4.108 2.265 ( 3.479 0.000 -2.473) 4.269 2.300 ( -0.379 0.000 0.468) 0.602 2.325 ( -3.743 0.000 -0.614) 3.793 2.328 ( 2.116 0.000 -4.341) 4.830 2.383 ( -1.230 0.000 -2.088) 2.423 2.500 ( 0.324 0.000 -8.110) 8.116 2.539 ( -0.636 0.000 0.729) 0.967 2.612 ( -0.733 0.000 -1.725) 1.874 2.625 ( 4.870 0.000 -7.181) 8.677 2.633 ( 4.437 0.000 1.555) 4.701 2.687 ( 1.211 0.000 -2.026) 2.360 2.741 ( 0.322 0.000 3.303) 3.318 2.770 ( -0.475 0.000 2.200) 2.251 2.840 ( 0.989 0.000 -2.629) 2.809 2.871 ( -4.496 0.000 -1.850) 4.862 2.914 ( -2.339 0.000 0.408) 2.374 2.938 ( 0.854 0.000 1.915) 2.097 2.952 ( -0.413 0.000 0.570) 0.704 3.011 ( 2.400 0.000 0.291) 2.418 3.037 ( 2.513 0.000 1.584) 2.971 3.045 ( -0.601 0.000 -0.880) 1.065 3.157 ( 6.605 0.000 -2.874) 7.203 3.161 ( -3.451 0.000 -0.235) 3.459 3.211 ( -2.718 0.000 0.773) 2.826 3.214 ( -1.168 0.000 1.436) 1.851 3.267 ( 1.215 0.000 -0.700) 1.402 3.331 ( -0.413 0.000 -0.615) 0.740 3.385 ( 0.344 0.000 -3.324) 3.342 3.409 ( 0.935 0.000 -0.537) 1.079 3.446 ( 0.815 0.000 0.261) 0.856 3.504 ( -3.211 0.000 -4.891) 5.851 3.528 ( 0.161 0.000 2.078) 2.085 3.548 ( -2.200 0.000 -2.583) 3.393 3.579 ( -1.948 0.000 2.464) 3.140 3.583 ( -2.007 0.000 1.519) 2.517 3.597 ( 2.241 0.000 3.761) 4.378 3.633 ( 1.263 0.000 5.600) 5.741 3.660 ( -0.555 0.000 1.804) 1.887 3.688 ( 1.342 0.000 4.401) 4.601 3.696 ( -0.978 0.000 0.616) 1.155 3.740 ( 1.936 0.000 -1.329) 2.348 3.751 ( -0.834 0.000 0.306) 0.888 3.765 ( -1.465 0.000 0.765) 1.652 3.787 ( -3.312 0.000 2.397) 4.089 3.816 ( 0.320 0.000 0.924) 0.978 3.851 ( -0.380 0.000 -1.658) 1.701 3.869 ( -0.896 0.000 -4.852) 4.934 3.871 ( 0.245 0.000 0.941) 0.973 3.980 ( 1.225 0.000 -1.102) 1.647 3.980 ( 1.491 0.000 1.310) 1.985 4.056 ( 0.819 0.000 -1.980) 2.143 4.065 ( -2.217 0.000 1.733) 2.814 4.135 ( -1.299 0.000 -0.825) 1.539 4.172 ( 0.206 0.000 -0.619) 0.652 4.177 ( 0.050 0.000 -1.348) 1.349 4.213 ( 0.950 0.000 1.349) 1.650 4.236 ( 1.553 0.000 2.676) 3.094 4.329 ( 0.224 0.000 -0.152) 0.270 4.343 ( 0.486 0.000 -3.515) 3.549 4.354 ( -1.677 0.000 0.482) 1.745 4.442 ( 0.221 0.000 1.066) 1.089 4.443 ( -1.498 0.000 -1.963) 2.469 4.474 ( -0.662 0.000 1.662) 1.789 4.475 ( -1.207 0.000 -2.507) 2.782 4.541 ( 0.533 0.000 -1.767) 1.846 4.551 ( -0.276 0.000 -0.349) 0.445 4.586 ( 1.871 0.000 1.000) 2.122 4.622 ( -1.326 0.000 1.646) 2.113 4.663 ( 0.076 0.000 -0.969) 0.972 4.663 ( -1.587 0.000 3.574) 3.911 4.716 ( -0.351 0.000 0.447) 0.569 4.826 ( 0.177 0.000 -0.636) 0.660 4.874 ( -0.119 0.000 -0.490) 0.504 4.898 ( 1.080 0.000 -3.049) 3.234 4.933 ( 1.054 0.000 -1.034) 1.476 4.997 ( -0.137 0.000 1.107) 1.116 5.069 ( 0.934 0.000 -0.668) 1.148 5.089 ( -1.206 0.000 4.148) 4.320 5.154 ( -0.669 0.000 0.728) 0.989 5.186 ( -0.079 0.000 -0.070) 0.106 5.234 ( -0.498 0.000 0.142) 0.518 5.240 ( 0.447 0.000 -0.599) 0.748 5.284 ( 0.845 0.000 -3.552) 3.651 6.693 ( -1.582 0.000 1.096) 1.925 6.780 ( 0.057 0.000 0.361) 0.365 6.844 ( -0.091 0.000 1.189) 1.193 6.885 ( 1.614 0.000 1.950) 2.531 6.920 ( 0.616 0.000 1.084) 1.247 6.925 ( -0.644 0.000 -1.678) 1.798 7.034 ( -2.009 0.000 -2.697) 3.363 7.054 ( -2.682 0.000 -3.254) 4.217 7.090 ( 3.876 0.000 6.172) 7.288 7.168 ( 2.659 0.000 1.651) 3.130 7.296 ( 0.628 0.000 0.579) 0.854 7.379 ( 3.827 0.000 -1.039) 3.965 7.457 ( -1.439 0.000 1.831) 2.329 7.527 ( -2.324 0.000 -2.194) 3.196 7.710 ( 1.511 0.000 6.823) 6.988 7.783 ( 0.447 0.000 -0.317) 0.548 8.015 ( -0.249 0.000 4.111) 4.119 8.147 ( -0.163 0.000 7.898) 7.900 8.174 ( 1.323 0.000 -3.405) 3.653 8.398 ( 1.971 0.000 -6.656) 6.942 8.474 ( 1.446 0.000 1.465) 2.059 8.627 ( 1.236 0.000 -3.420) 3.637 8.634 ( 3.231 0.000 -1.447) 3.540 8.714 ( -0.887 0.000 0.445) 0.993 8.886 ( 2.170 0.000 -2.528) 3.332 8.959 ( -1.762 0.000 1.450) 2.282 9.066 ( -2.302 0.000 2.508) 3.404 9.110 ( -3.549 0.000 -2.348) 4.255 9.452 ( -1.380 0.000 -1.867) 2.322 9.470 ( -0.443 0.000 -0.548) 0.705 9.508 ( -0.114 0.000 1.819) 1.823 9.579 ( 1.818 0.000 -1.191) 2.173 9.850 ( -1.813 0.000 3.252) 3.724 9.924 ( 0.433 0.000 1.895) 1.944 9.998 ( 1.028 0.000 -2.257) 2.480 10.020 ( 0.450 0.000 -1.638) 1.699 ======================= Grid point 39 (17/40) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -0.799 11.132 9.724) 14.803 0.502 ( 2.521 9.425 13.354) 16.538 0.850 ( -2.968 7.550 22.069) 23.512 0.927 ( 1.047 1.475 -8.659) 8.846 0.959 ( -2.305 2.904 -1.898) 4.165 1.014 ( 2.539 3.013 -1.326) 4.158 1.067 ( 4.279 4.333 1.186) 6.204 1.076 ( -4.331 4.046 -4.526) 7.457 1.178 ( 2.159 -1.011 -0.801) 2.515 1.267 ( -0.936 1.433 -0.614) 1.818 1.320 ( 1.443 0.348 5.079) 5.291 1.341 ( 0.629 0.950 1.515) 1.896 1.373 ( -2.292 1.824 1.984) 3.538 1.426 ( -2.799 4.618 -1.633) 5.641 1.597 ( -4.738 -1.313 8.586) 9.894 1.651 ( 0.449 -1.054 2.135) 2.423 1.774 ( -3.470 0.455 0.405) 3.523 1.800 ( -5.321 0.278 5.454) 7.625 1.825 ( 1.486 0.440 -2.157) 2.657 1.906 ( 2.606 2.859 -0.737) 3.938 1.935 ( 0.229 -0.841 1.938) 2.125 1.998 ( 0.371 0.006 -2.333) 2.362 2.019 ( 1.158 -1.229 -4.074) 4.410 2.137 ( -0.354 0.111 -4.659) 4.674 2.163 ( -1.243 -1.102 -9.652) 9.794 2.216 ( -2.364 0.889 -6.100) 6.602 2.278 ( 0.321 -0.775 -0.786) 1.150 2.328 ( 3.160 -1.042 0.334) 3.344 2.405 ( -0.225 0.660 -1.619) 1.763 2.426 ( 4.641 -0.170 -1.151) 4.784 2.461 ( 0.462 0.494 -7.768) 7.797 2.567 ( 3.637 -3.055 4.000) 6.210 2.614 ( -1.159 1.549 0.544) 2.010 2.644 ( 2.258 -1.424 -9.081) 9.466 2.709 ( -0.418 -1.446 1.612) 2.205 2.713 ( 2.709 -0.248 3.106) 4.129 2.752 ( 0.677 0.230 -1.782) 1.921 2.764 ( -2.579 -0.342 2.657) 3.719 2.825 ( -0.438 0.141 0.381) 0.597 2.854 ( 1.819 0.288 0.427) 1.891 2.888 ( -1.523 -1.948 0.661) 2.559 2.937 ( 2.014 -2.457 4.526) 5.530 2.939 ( 1.100 -0.335 -1.055) 1.561 3.013 ( 1.275 -1.840 -0.499) 2.294 3.060 ( -2.567 0.073 2.698) 3.725 3.104 ( 0.739 -0.078 -1.164) 1.381 3.114 ( 1.499 -0.374 0.139) 1.551 3.151 ( -3.181 0.705 1.526) 3.598 3.187 ( 0.378 -2.999 -1.350) 3.311 3.232 ( 0.614 -1.929 -2.019) 2.859 3.253 ( 1.658 -2.637 -4.724) 5.659 3.285 ( 0.332 0.099 -1.321) 1.365 3.333 ( -1.689 -2.375 -1.558) 3.305 3.369 ( -0.504 -2.880 -3.069) 4.239 3.433 ( 0.509 -0.803 0.503) 1.076 3.461 ( -0.108 -0.675 0.594) 0.906 3.505 ( 0.765 -0.018 -2.032) 2.171 3.522 ( -1.056 0.728 -0.574) 1.405 3.542 ( -2.210 -0.150 2.049) 3.017 3.580 ( 0.084 -1.405 2.821) 3.153 3.605 ( 0.044 -1.128 0.091) 1.133 3.616 ( -1.545 -0.797 -0.318) 1.767 3.660 ( -0.345 -1.940 2.603) 3.265 3.671 ( -1.206 -0.783 4.124) 4.368 3.710 ( 0.902 0.820 -0.431) 1.293 3.740 ( -2.402 0.127 3.110) 3.931 3.760 ( 0.952 -0.606 1.712) 2.050 3.762 ( 0.936 0.431 2.900) 3.078 3.795 ( 0.553 -0.160 0.852) 1.028 3.832 ( 0.661 -0.061 0.837) 1.069 3.857 ( 0.672 1.354 -1.217) 1.940 3.880 ( 1.108 3.042 0.815) 3.338 3.916 ( 0.466 1.216 -1.179) 1.757 3.983 ( -0.383 0.276 -0.319) 0.570 4.036 ( 0.862 2.372 -2.075) 3.267 4.071 ( 1.138 0.597 -0.898) 1.568 4.081 ( -1.533 1.340 2.721) 3.398 4.095 ( -0.708 0.583 1.510) 1.767 4.163 ( -1.333 -1.371 -1.201) 2.259 4.180 ( -1.210 -1.367 0.108) 1.829 4.220 ( 0.980 0.446 1.725) 2.033 4.225 ( 1.801 1.216 -0.636) 2.264 4.308 ( 0.204 -2.050 -0.127) 2.064 4.372 ( 0.449 0.734 -0.952) 1.283 4.391 ( 1.446 1.612 -0.929) 2.356 4.401 ( -1.551 -0.354 -0.278) 1.615 4.434 ( 0.595 -0.492 -0.239) 0.808 4.448 ( 0.698 -1.141 0.846) 1.583 4.484 ( -1.268 0.775 -1.552) 2.149 4.532 ( -0.269 -0.792 -1.609) 1.813 4.561 ( 1.137 -0.351 1.259) 1.732 4.587 ( 0.027 -1.694 1.433) 2.219 4.618 ( -0.575 -0.492 -0.042) 0.758 4.628 ( -1.037 0.002 -1.667) 1.963 4.655 ( -0.599 -0.434 3.018) 3.107 4.715 ( 0.455 -0.610 0.915) 1.190 4.809 ( -1.020 -0.353 -0.262) 1.111 4.864 ( 0.088 -0.976 1.068) 1.449 4.911 ( 1.201 0.266 -3.317) 3.537 4.925 ( 0.422 -0.522 -1.398) 1.551 5.030 ( 0.510 0.950 0.928) 1.422 5.071 ( -0.505 0.605 -0.383) 0.876 5.118 ( -0.314 -0.512 0.284) 0.665 5.126 ( -1.007 -0.166 -0.635) 1.201 5.182 ( -0.078 1.499 2.196) 2.660 5.232 ( -0.099 1.156 0.482) 1.256 5.264 ( -0.933 2.240 -0.546) 2.487 5.292 ( -0.126 4.189 -1.881) 4.593 6.697 ( 0.473 0.414 2.290) 2.375 6.779 ( -0.640 0.367 0.584) 0.941 6.850 ( 0.272 -0.677 1.703) 1.853 6.881 ( -2.010 0.187 -1.494) 2.511 6.913 ( -0.777 -0.445 -3.614) 3.723 6.926 ( 0.413 -1.161 1.634) 2.047 6.964 ( 1.056 0.213 0.574) 1.221 7.025 ( -0.886 0.910 -4.464) 4.641 7.136 ( 0.264 -2.569 5.974) 6.508 7.225 ( -0.121 0.701 3.333) 3.409 7.282 ( -0.538 -1.825 -0.763) 2.050 7.367 ( -0.500 -2.388 -1.455) 2.841 7.468 ( -0.572 -0.116 0.988) 1.147 7.476 ( 0.476 0.902 0.587) 1.177 7.707 ( -0.964 -2.078 3.451) 4.142 7.765 ( -0.877 -0.389 -1.316) 1.629 8.041 ( -0.208 -0.322 5.079) 5.093 8.130 ( -1.482 -2.920 3.444) 4.752 8.179 ( 0.112 0.621 -3.135) 3.198 8.386 ( 2.464 -2.260 -5.243) 6.219 8.515 ( -1.012 0.490 -0.037) 1.125 8.624 ( 1.624 -1.257 -2.082) 2.925 8.683 ( 0.331 0.732 -2.732) 2.847 8.703 ( -0.452 0.573 -0.754) 1.049 8.890 ( -1.156 -0.218 3.391) 3.590 8.933 ( 1.112 0.125 0.536) 1.241 8.967 ( -0.820 -0.462 3.775) 3.891 9.020 ( -1.337 0.261 -0.966) 1.669 9.453 ( -0.043 0.044 0.733) 0.736 9.465 ( -0.104 1.466 -0.364) 1.514 9.545 ( 0.279 0.101 0.940) 0.986 9.587 ( 0.207 -0.406 -1.762) 1.820 9.892 ( -1.501 3.303 -1.489) 3.922 9.954 ( -0.409 1.493 -0.157) 1.556 10.024 ( 0.863 0.382 -1.467) 1.745 10.026 ( 0.509 1.573 -2.322) 2.850 ======================= Grid point 40 (18/40) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 4.514 7.379 8.863) 12.385 0.638 ( 3.412 4.979 12.014) 13.445 0.779 ( -8.372 4.254 -1.820) 9.565 0.876 ( 1.506 2.470 -11.413) 11.774 0.981 ( 0.073 3.232 -5.405) 6.298 1.040 ( -0.356 5.222 0.013) 5.234 1.081 ( 2.538 2.148 7.422) 8.133 1.146 ( -1.089 -0.042 0.843) 1.378 1.181 ( -1.263 1.733 6.541) 6.883 1.199 ( -2.246 -1.515 -3.429) 4.369 1.313 ( -2.637 0.173 4.438) 5.165 1.318 ( -1.271 1.738 7.249) 7.562 1.359 ( -2.055 3.423 0.015) 3.993 1.423 ( 2.362 3.405 2.096) 4.644 1.573 ( -3.227 0.269 6.353) 7.130 1.651 ( -1.931 0.729 3.478) 4.044 1.676 ( -1.849 0.024 1.453) 2.352 1.753 ( -4.997 3.413 1.220) 6.173 1.829 ( 1.638 -0.187 1.749) 2.403 1.946 ( 0.109 0.100 2.836) 2.839 1.977 ( 2.280 0.630 -3.674) 4.369 2.010 ( 2.194 -0.581 -3.561) 4.223 2.037 ( 1.171 -0.387 3.876) 4.067 2.096 ( 0.630 -0.144 -5.779) 5.815 2.127 ( 1.991 0.250 -2.975) 3.588 2.180 ( 2.075 0.768 -9.160) 9.423 2.297 ( 1.025 -0.434 2.269) 2.527 2.364 ( 0.034 -0.805 -3.961) 4.042 2.389 ( -0.439 0.215 -1.054) 1.162 2.420 ( 0.924 0.349 -1.715) 1.979 2.515 ( 3.200 -1.433 -5.889) 6.854 2.564 ( -1.013 0.281 -0.824) 1.335 2.606 ( -2.201 -3.158 -3.762) 5.383 2.612 ( 0.914 0.448 -4.216) 4.337 2.688 ( -1.450 -0.770 1.009) 1.927 2.710 ( -0.732 -1.334 2.695) 3.095 2.734 ( -2.336 0.783 -1.815) 3.060 2.790 ( 1.953 0.853 0.521) 2.194 2.838 ( 1.335 -0.181 -0.314) 1.383 2.894 ( 1.984 -1.303 1.063) 2.601 2.913 ( 1.458 -1.365 -2.116) 2.910 2.949 ( -1.731 -2.110 -0.064) 2.730 2.957 ( -0.357 0.635 -0.892) 1.151 2.998 ( -0.870 0.091 1.768) 1.973 3.049 ( -2.911 -2.136 0.377) 3.630 3.071 ( -2.109 -0.306 1.521) 2.619 3.110 ( 1.519 -0.849 -2.427) 2.986 3.125 ( -2.844 -1.710 -0.159) 3.322 3.183 ( 2.133 -1.014 0.748) 2.477 3.228 ( 0.487 -0.347 -1.843) 1.938 3.256 ( 2.279 -2.842 -0.621) 3.695 3.307 ( 0.056 -3.674 -0.805) 3.762 3.343 ( 1.343 -2.828 1.475) 3.461 3.370 ( 3.036 0.189 -3.760) 4.837 3.436 ( -2.666 -0.594 1.109) 2.948 3.443 ( -1.753 -0.269 0.989) 2.030 3.475 ( 1.910 -1.392 -1.765) 2.950 3.511 ( -1.997 0.262 4.390) 4.830 3.546 ( 1.626 0.668 -1.101) 2.074 3.576 ( -0.626 0.333 -0.010) 0.710 3.611 ( 0.499 -1.858 1.647) 2.533 3.620 ( 0.222 -1.629 0.473) 1.711 3.651 ( -1.549 -0.439 0.893) 1.841 3.685 ( -0.105 0.016 -0.122) 0.162 3.724 ( 0.234 -0.130 2.001) 2.019 3.742 ( -0.313 -0.572 3.371) 3.433 3.770 ( -0.707 -0.472 1.716) 1.915 3.798 ( -0.066 -1.197 1.425) 1.862 3.812 ( 1.489 0.305 1.258) 1.973 3.849 ( 0.179 0.052 1.738) 1.748 3.862 ( 0.112 1.996 -0.767) 2.142 3.897 ( -0.026 2.657 0.981) 2.832 3.928 ( 1.734 2.074 0.162) 2.708 3.994 ( -0.188 0.439 -1.627) 1.696 4.004 ( 0.735 0.166 -2.348) 2.466 4.042 ( -3.202 0.776 -1.073) 3.465 4.077 ( -0.468 2.249 -2.559) 3.439 4.108 ( 0.324 0.774 2.375) 2.519 4.150 ( 1.319 0.328 -0.711) 1.534 4.167 ( 0.741 -2.246 0.042) 2.365 4.235 ( -1.025 0.394 1.929) 2.219 4.275 ( -0.269 -0.100 -0.614) 0.677 4.312 ( 1.826 -1.099 1.965) 2.899 4.341 ( -2.177 -0.502 -1.125) 2.501 4.388 ( 0.392 0.450 -1.382) 1.505 4.404 ( 1.054 0.654 -0.628) 1.390 4.457 ( 0.189 0.727 0.026) 0.751 4.464 ( 0.744 -2.065 -0.117) 2.198 4.488 ( 1.995 -0.204 -0.468) 2.059 4.529 ( 0.902 -0.236 -1.011) 1.375 4.565 ( -0.976 -0.888 0.650) 1.471 4.579 ( -0.693 -0.706 -0.727) 1.228 4.600 ( 0.074 -0.841 1.341) 1.585 4.627 ( -0.165 -0.489 -0.339) 0.617 4.655 ( -1.136 -0.588 2.917) 3.185 4.728 ( 0.426 -0.275 -0.076) 0.513 4.790 ( -0.488 -0.712 0.526) 1.011 4.876 ( 0.213 -1.203 0.816) 1.469 4.904 ( 0.300 0.580 -3.232) 3.298 4.924 ( 0.279 -0.321 -1.245) 1.315 5.034 ( -0.526 1.121 0.353) 1.287 5.060 ( -0.421 0.406 -0.087) 0.591 5.108 ( -0.177 1.296 0.868) 1.569 5.128 ( 0.499 -1.846 0.556) 1.991 5.183 ( -1.033 1.529 1.734) 2.532 5.243 ( 0.626 1.589 0.787) 1.880 5.256 ( 0.436 2.186 -0.472) 2.278 5.281 ( 0.066 3.748 -1.423) 4.009 6.734 ( 1.360 -0.107 2.256) 2.637 6.772 ( -0.388 0.349 0.490) 0.716 6.822 ( -2.216 -0.155 0.073) 2.223 6.857 ( -0.741 0.451 -0.762) 1.155 6.893 ( -0.267 -0.672 1.827) 1.965 6.946 ( 1.001 -0.695 0.069) 1.220 6.972 ( -0.110 0.643 -1.796) 1.911 7.026 ( 2.620 -0.046 -1.478) 3.009 7.147 ( -1.579 -1.697 3.089) 3.862 7.228 ( -1.474 0.909 3.121) 3.570 7.268 ( -0.479 -0.998 0.329) 1.155 7.321 ( -2.287 0.088 -2.134) 3.129 7.473 ( 0.636 -1.315 1.686) 2.231 7.513 ( 1.778 -0.762 -0.712) 2.062 7.699 ( -1.457 -0.364 2.994) 3.350 7.742 ( -0.406 -0.031 -0.171) 0.442 8.058 ( -1.976 -0.270 5.996) 6.320 8.095 ( -2.239 -1.425 2.095) 3.382 8.174 ( 1.276 1.121 -3.173) 3.599 8.392 ( 1.048 -2.589 -4.664) 5.436 8.494 ( 0.119 1.678 -1.578) 2.307 8.635 ( -0.290 -0.274 -2.297) 2.331 8.659 ( -0.329 0.543 -3.465) 3.523 8.692 ( 0.445 -0.010 0.646) 0.785 8.915 ( -0.738 -0.494 -0.688) 1.124 8.935 ( 0.770 0.337 2.099) 2.261 8.999 ( 1.183 -1.277 3.028) 3.493 9.034 ( 1.768 -0.378 2.033) 2.721 9.445 ( -0.440 0.545 1.402) 1.567 9.492 ( 2.277 0.766 -0.737) 2.513 9.545 ( -0.519 -0.258 -0.093) 0.587 9.565 ( -1.167 -0.208 -2.267) 2.558 9.874 ( -0.579 2.587 2.851) 3.893 9.939 ( -0.971 1.021 0.176) 1.420 10.017 ( 0.282 1.439 -2.526) 2.921 10.029 ( 0.465 0.425 -1.191) 1.347 ======================= Grid point 41 (19/40) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -9.526 5.963 0.902) 11.274 0.708 ( 3.939 5.496 4.170) 7.944 0.785 ( -6.120 6.459 -1.910) 9.101 0.858 ( 4.050 1.431 -3.962) 5.843 0.886 ( 4.303 1.941 -4.133) 6.274 1.012 ( 0.566 3.312 0.920) 3.484 1.047 ( -6.178 1.077 7.083) 9.460 1.144 ( -1.833 2.274 -2.493) 3.840 1.155 ( -0.057 1.672 -1.997) 2.605 1.223 ( 0.635 0.064 3.295) 3.357 1.265 ( -4.425 3.582 4.058) 6.992 1.335 ( 0.599 0.900 0.541) 1.209 1.395 ( -0.516 1.022 7.173) 7.264 1.496 ( 2.583 4.026 0.917) 4.870 1.530 ( -1.584 0.249 5.417) 5.649 1.664 ( -0.370 0.231 8.311) 8.322 1.691 ( -2.796 2.889 5.757) 7.022 1.732 ( 3.763 0.071 2.537) 4.539 1.847 ( 0.503 0.104 0.937) 1.069 1.952 ( -1.632 0.820 -1.049) 2.107 1.974 ( -1.229 0.841 2.862) 3.226 2.020 ( 2.841 -1.721 -7.664) 8.353 2.067 ( -0.153 -0.623 -2.417) 2.500 2.118 ( 3.884 -1.249 1.441) 4.327 2.178 ( 2.236 0.120 -4.275) 4.826 2.197 ( 3.210 0.398 1.181) 3.444 2.302 ( -2.469 -1.768 -2.527) 3.951 2.330 ( -0.016 1.018 -1.306) 1.656 2.364 ( 0.061 1.356 0.894) 1.625 2.428 ( -0.727 -2.107 -2.089) 3.055 2.519 ( 1.533 0.355 -6.099) 6.299 2.548 ( 1.230 -1.112 -1.182) 2.037 2.585 ( 0.628 -1.665 -0.835) 1.966 2.618 ( 2.455 0.744 -6.482) 6.971 2.646 ( -3.381 0.956 -4.141) 5.431 2.679 ( 0.728 -0.916 -2.507) 2.767 2.730 ( 0.828 -0.462 0.884) 1.297 2.796 ( -1.309 1.682 -1.424) 2.563 2.858 ( -0.954 -1.485 -2.482) 3.046 2.866 ( 0.825 -3.136 -2.285) 3.966 2.912 ( -0.263 0.996 0.779) 1.292 2.941 ( 0.372 -1.443 0.957) 1.771 2.968 ( -1.559 -0.921 -1.385) 2.280 2.984 ( -0.104 0.953 -0.040) 0.959 2.995 ( -0.148 -0.250 0.289) 0.410 3.067 ( 0.738 1.147 2.544) 2.886 3.106 ( 0.625 -1.184 -0.927) 1.629 3.129 ( 1.454 -2.428 -1.199) 3.074 3.212 ( -1.178 -3.280 0.907) 3.601 3.227 ( -1.057 -0.241 0.659) 1.269 3.263 ( 0.121 -3.291 -2.258) 3.994 3.325 ( 1.406 -2.307 0.799) 2.818 3.361 ( -0.718 -0.522 1.346) 1.612 3.374 ( -0.052 -2.423 -1.205) 2.706 3.413 ( 1.206 -0.273 -0.594) 1.371 3.466 ( 0.949 -2.738 3.517) 4.558 3.500 ( 0.163 -0.088 -0.315) 0.365 3.528 ( 2.020 -0.688 2.935) 3.629 3.560 ( -0.294 -1.200 -0.289) 1.269 3.586 ( 0.773 -1.688 2.927) 3.466 3.606 ( -1.082 -0.145 -0.788) 1.347 3.626 ( -1.701 -0.438 -0.458) 1.815 3.643 ( 1.403 -0.371 0.380) 1.500 3.671 ( -0.709 0.286 3.533) 3.615 3.691 ( -1.251 1.139 0.573) 1.786 3.759 ( -2.021 0.483 2.184) 3.014 3.774 ( -0.633 0.415 1.780) 1.935 3.782 ( -1.636 -0.950 1.399) 2.353 3.837 ( -1.524 1.796 0.919) 2.529 3.842 ( 0.106 -0.515 -1.956) 2.025 3.855 ( 0.101 0.238 -0.862) 0.900 3.881 ( -0.940 0.958 -2.017) 2.423 3.942 ( -1.445 1.600 -0.638) 2.248 3.974 ( -0.935 2.224 0.820) 2.548 4.014 ( 2.323 2.489 -0.616) 3.460 4.030 ( 2.384 0.015 -3.526) 4.256 4.077 ( 1.426 0.810 -0.156) 1.647 4.131 ( 0.582 0.780 3.565) 3.695 4.168 ( -0.148 -0.111 -0.446) 0.483 4.185 ( 0.590 -1.306 -0.152) 1.441 4.205 ( -2.131 -0.372 0.937) 2.357 4.220 ( -2.115 -0.618 -1.995) 2.973 4.306 ( -0.486 -0.630 -0.079) 0.799 4.369 ( 1.426 -0.451 0.661) 1.635 4.385 ( 0.194 1.136 -2.961) 3.177 4.431 ( -0.067 0.971 -0.685) 1.190 4.440 ( 1.006 -1.667 1.243) 2.310 4.479 ( -0.720 -0.603 -0.108) 0.945 4.508 ( 0.651 -1.043 -1.960) 2.314 4.534 ( -0.794 -0.851 -0.547) 1.286 4.556 ( 0.565 0.253 0.597) 0.860 4.566 ( -0.496 0.314 -0.611) 0.847 4.614 ( 0.293 -0.408 1.596) 1.673 4.637 ( 0.413 -1.295 2.715) 3.036 4.646 ( -0.749 -0.683 2.142) 2.370 4.722 ( -0.556 -0.588 -1.215) 1.460 4.804 ( 0.902 -0.836 1.384) 1.852 4.874 ( -0.592 -1.448 0.170) 1.573 4.896 ( 0.824 0.450 -2.853) 3.003 4.921 ( 0.239 -0.334 -1.161) 1.231 5.021 ( -0.721 1.517 0.272) 1.701 5.058 ( 0.457 0.476 -0.119) 0.671 5.121 ( 0.300 1.628 1.759) 2.416 5.140 ( 0.303 -1.502 0.497) 1.611 5.172 ( -0.835 0.583 1.503) 1.816 5.251 ( -0.295 0.997 0.019) 1.040 5.264 ( 0.815 2.151 -0.817) 2.441 5.288 ( 1.160 3.186 -0.408) 3.415 6.734 ( -2.298 -0.092 -0.092) 2.301 6.766 ( 0.530 -0.485 0.512) 0.882 6.834 ( 1.689 0.517 2.743) 3.263 6.843 ( -0.453 0.099 0.829) 0.950 6.903 ( -0.314 0.032 3.255) 3.270 6.954 ( -0.200 0.587 -2.425) 2.503 6.973 ( 1.367 -1.180 0.990) 2.060 7.059 ( -0.350 -2.299 -0.808) 2.462 7.127 ( 0.736 0.655 -0.517) 1.113 7.183 ( -3.776 1.501 -0.817) 4.145 7.273 ( 0.181 -0.241 1.783) 1.808 7.310 ( 1.951 0.217 0.493) 2.024 7.472 ( -1.491 -1.167 0.717) 2.024 7.537 ( 0.910 -1.565 -1.234) 2.191 7.685 ( -1.979 -0.193 4.017) 4.482 7.753 ( 0.941 -0.493 1.088) 1.521 8.028 ( -2.607 0.195 3.586) 4.438 8.097 ( -0.300 -1.496 3.647) 3.953 8.186 ( 1.096 1.611 -1.300) 2.342 8.378 ( 0.521 -2.448 -4.570) 5.210 8.499 ( 1.303 2.723 -2.583) 3.973 8.610 ( 0.382 0.526 -3.094) 3.162 8.638 ( 0.600 0.491 -3.778) 3.857 8.713 ( 0.327 -0.339 1.363) 1.442 8.878 ( -0.446 -0.431 -2.527) 2.602 8.974 ( 0.366 0.435 1.160) 1.291 9.028 ( -0.289 -3.014 4.443) 5.377 9.070 ( -0.175 -1.973 3.257) 3.812 9.459 ( 0.754 0.350 1.548) 1.757 9.506 ( -1.602 0.205 -2.160) 2.697 9.531 ( -0.889 -0.063 -0.480) 1.012 9.543 ( 1.860 0.249 -0.477) 1.936 9.899 ( 0.935 2.943 3.810) 4.904 9.924 ( -0.445 1.327 -0.005) 1.400 10.010 ( 0.561 1.127 -2.788) 3.059 10.027 ( 0.124 0.539 -1.250) 1.366 ======================= Grid point 42 (20/40) ======================= q-point: (-0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -4.355 9.970 9.044) 14.148 0.526 ( -9.288 12.139 0.016) 15.285 0.865 ( 2.479 4.011 3.929) 6.137 0.902 ( -9.567 5.228 18.129) 21.154 0.927 ( 4.861 2.433 -1.471) 5.631 1.004 ( 3.690 2.221 -6.380) 7.697 1.046 ( 0.477 4.356 -8.313) 9.397 1.137 ( 0.995 1.210 -0.565) 1.665 1.173 ( 5.930 0.380 5.301) 7.963 1.192 ( -3.544 2.352 -0.682) 4.308 1.261 ( 0.894 2.365 2.544) 3.587 1.350 ( -0.860 3.094 -1.449) 3.523 1.383 ( -0.825 -0.379 3.041) 3.174 1.491 ( -1.957 1.419 1.300) 2.744 1.600 ( -1.355 1.060 8.015) 8.198 1.637 ( -0.229 0.899 4.829) 4.917 1.754 ( 2.084 -0.029 3.432) 4.015 1.792 ( 0.430 -0.207 0.742) 0.882 1.879 ( 1.358 1.397 1.160) 2.268 1.911 ( -1.218 -0.619 0.830) 1.599 1.933 ( -4.755 0.520 2.222) 5.274 2.021 ( -0.087 -0.171 -5.388) 5.391 2.028 ( 0.820 -1.347 -4.975) 5.219 2.163 ( -0.456 0.538 -4.495) 4.550 2.225 ( 2.004 -2.759 -0.847) 3.513 2.250 ( 2.910 -0.689 0.872) 3.115 2.283 ( -0.070 -1.740 1.032) 2.024 2.317 ( 1.654 0.701 -2.658) 3.208 2.352 ( -2.664 -0.426 -5.983) 6.563 2.396 ( 1.408 1.540 0.768) 2.223 2.498 ( 0.493 -0.883 -4.577) 4.688 2.536 ( -2.351 0.870 -4.175) 4.869 2.613 ( 2.110 -0.718 -2.146) 3.094 2.622 ( 2.193 0.209 -3.760) 4.358 2.636 ( 3.888 -0.046 0.160) 3.891 2.682 ( 1.776 -0.239 -3.116) 3.594 2.742 ( 0.221 -0.219 2.066) 2.090 2.783 ( -0.447 1.044 1.242) 1.683 2.824 ( 0.109 -1.130 -2.470) 2.718 2.867 ( -1.053 -2.081 -2.998) 3.798 2.901 ( -1.643 -0.264 2.791) 3.249 2.931 ( -0.382 -1.521 1.895) 2.460 2.954 ( -1.642 0.991 -1.030) 2.177 2.970 ( 1.148 -2.337 0.710) 2.699 3.042 ( 2.509 0.827 1.429) 3.003 3.087 ( 0.256 1.100 0.909) 1.449 3.149 ( 3.531 -0.506 -2.496) 4.354 3.152 ( -3.435 -2.531 -0.510) 4.297 3.173 ( 2.952 -2.633 -0.164) 3.959 3.200 ( -0.445 -2.115 0.876) 2.332 3.257 ( -0.707 0.059 -2.365) 2.469 3.299 ( -1.094 -1.918 -0.831) 2.359 3.368 ( -0.209 -3.252 -1.259) 3.493 3.411 ( 1.168 -0.598 3.357) 3.604 3.431 ( 1.094 -0.937 -1.789) 2.297 3.459 ( -2.425 -3.255 -2.265) 4.648 3.490 ( -0.216 -0.932 -0.708) 1.190 3.546 ( -0.610 -0.713 0.981) 1.357 3.571 ( -0.040 -0.823 -0.106) 0.830 3.585 ( -0.969 -0.650 0.137) 1.175 3.590 ( -0.936 0.271 3.916) 4.035 3.629 ( 0.287 -0.605 6.164) 6.200 3.652 ( -0.795 -2.420 0.408) 2.580 3.677 ( -1.476 0.900 0.917) 1.957 3.707 ( 0.977 0.238 3.887) 4.015 3.735 ( -0.371 0.970 -0.168) 1.052 3.752 ( -1.030 -1.225 -1.183) 1.990 3.765 ( -1.443 0.699 3.055) 3.450 3.806 ( -1.420 1.813 0.620) 2.385 3.816 ( -0.080 0.837 -0.344) 0.909 3.848 ( 0.054 0.213 -2.163) 2.174 3.871 ( 0.357 0.747 -0.660) 1.059 3.924 ( -0.602 2.321 -0.990) 2.594 3.964 ( 1.176 0.356 0.252) 1.254 4.036 ( 0.231 2.280 -1.505) 2.741 4.062 ( 0.846 0.489 -1.089) 1.463 4.087 ( -0.511 1.479 1.077) 1.899 4.135 ( -1.957 0.246 0.422) 2.016 4.159 ( 0.282 -0.935 0.956) 1.367 4.185 ( 0.004 0.033 -1.008) 1.009 4.206 ( 0.886 -0.540 1.542) 1.858 4.209 ( 0.878 -0.283 0.041) 0.924 4.308 ( 0.577 -0.859 -0.493) 1.147 4.351 ( -0.923 -0.080 -0.942) 1.321 4.396 ( 0.969 1.492 -1.225) 2.160 4.428 ( 0.055 -0.932 -2.266) 2.451 4.440 ( -1.121 -0.461 0.868) 1.491 4.453 ( -1.937 -1.055 -1.166) 2.495 4.495 ( 0.692 1.117 1.498) 1.992 4.537 ( 0.578 -0.355 -2.296) 2.394 4.551 ( -0.394 -0.049 -0.255) 0.471 4.573 ( 0.141 -0.958 1.868) 2.104 4.617 ( -0.807 -0.278 1.716) 1.916 4.644 ( -0.294 -1.261 2.859) 3.139 4.670 ( -0.056 0.152 -0.623) 0.644 4.701 ( -0.284 -1.316 0.320) 1.384 4.821 ( 0.036 -0.462 0.180) 0.497 4.864 ( -0.600 -1.280 0.950) 1.703 4.901 ( 1.444 0.161 -3.205) 3.519 4.922 ( 0.600 -0.519 -1.355) 1.570 5.017 ( 0.044 1.416 0.770) 1.613 5.072 ( 0.710 0.346 -0.296) 0.844 5.126 ( -0.636 -0.098 0.904) 1.109 5.143 ( -0.068 0.606 -0.480) 0.777 5.171 ( -0.255 0.264 1.892) 1.928 5.240 ( -0.618 0.615 -0.181) 0.891 5.275 ( 0.443 1.863 -0.574) 1.999 5.304 ( 0.564 3.183 -1.676) 3.641 6.696 ( -1.412 0.286 1.084) 1.803 6.780 ( 0.417 -0.097 0.225) 0.484 6.839 ( -0.465 -0.363 1.682) 1.783 6.886 ( 1.588 -0.093 2.169) 2.690 6.918 ( -0.154 -0.052 0.854) 0.869 6.934 ( -0.144 0.724 -1.342) 1.531 6.983 ( -2.100 -2.690 -1.350) 3.671 7.055 ( 2.256 -1.930 2.859) 4.122 7.096 ( -2.610 1.788 -2.372) 3.954 7.183 ( 2.599 0.957 1.985) 3.407 7.287 ( 0.201 -0.843 0.660) 1.089 7.361 ( 2.089 -1.710 -0.614) 2.768 7.449 ( -0.801 -0.558 1.779) 2.029 7.521 ( -1.721 -0.502 -1.485) 2.328 7.685 ( -0.669 -1.266 6.378) 6.536 7.774 ( 0.512 -0.826 -0.172) 0.987 8.017 ( -0.559 0.250 3.756) 3.805 8.115 ( -0.323 -1.978 4.713) 5.122 8.192 ( 0.128 1.035 -1.256) 1.632 8.370 ( 1.813 -2.102 -5.081) 5.790 8.509 ( 1.060 2.306 -1.079) 2.757 8.612 ( 1.666 -0.576 -4.601) 4.927 8.657 ( 2.681 1.302 -0.994) 3.142 8.714 ( -0.474 -0.002 -0.156) 0.499 8.878 ( 1.244 -0.651 -0.622) 1.536 8.957 ( -2.208 -0.490 1.130) 2.528 9.021 ( -4.087 -3.813 2.393) 6.080 9.055 ( -2.121 -1.555 1.556) 3.055 9.456 ( -0.971 0.454 -1.031) 1.487 9.481 ( -0.418 0.967 -0.065) 1.056 9.525 ( 0.275 0.160 2.241) 2.264 9.577 ( 1.610 -0.167 -1.169) 1.997 9.919 ( 0.088 2.563 -1.479) 2.960 9.946 ( 1.737 3.294 0.513) 3.759 10.009 ( 1.066 0.974 -1.754) 2.272 10.024 ( 0.420 0.434 -1.392) 1.518 ======================= Grid point 43 (21/40) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 0.680 10.024 6.985) 12.237 0.725 ( -1.643 11.697 7.059) 13.761 0.927 ( -2.954 0.589 1.246) 3.260 0.966 ( -0.518 1.596 -6.786) 6.990 1.044 ( 0.512 0.189 4.176) 4.211 1.095 ( 0.598 7.743 2.247) 8.085 1.140 ( 0.899 2.766 -0.061) 2.909 1.179 ( 0.685 3.239 -1.485) 3.628 1.212 ( 0.036 6.644 2.070) 6.959 1.278 ( -3.379 -1.828 6.559) 7.601 1.304 ( -0.966 0.603 3.548) 3.726 1.370 ( -1.490 0.721 -3.327) 3.716 1.420 ( 1.316 2.665 1.626) 3.388 1.552 ( -5.195 4.674 -4.044) 8.074 1.578 ( 1.585 1.554 6.262) 6.644 1.633 ( 0.909 -0.339 1.029) 1.414 1.759 ( -5.051 -1.081 -0.880) 5.239 1.816 ( -2.447 0.523 5.079) 5.662 1.849 ( 1.663 1.460 1.148) 2.493 1.913 ( 1.287 -0.755 2.423) 2.845 1.962 ( 1.330 1.815 -1.871) 2.927 1.999 ( 1.401 -0.311 -1.776) 2.283 2.007 ( -0.049 1.353 -0.264) 1.379 2.134 ( -2.423 -1.049 -3.977) 4.774 2.142 ( -0.763 -0.398 -6.483) 6.540 2.220 ( -1.149 -0.206 -3.597) 3.781 2.291 ( 0.854 2.104 -2.549) 3.414 2.328 ( 3.815 0.799 -1.384) 4.136 2.393 ( 3.487 -1.509 -4.354) 5.779 2.431 ( 0.378 0.507 -0.414) 0.756 2.468 ( -2.376 0.254 -3.943) 4.610 2.522 ( 3.802 -1.092 2.135) 4.495 2.605 ( -0.308 -1.450 -3.219) 3.544 2.657 ( 0.052 1.342 -3.412) 3.667 2.678 ( 0.231 -1.828 -0.254) 1.860 2.692 ( 2.580 -1.249 2.900) 4.077 2.748 ( 1.285 -0.223 -0.953) 1.616 2.771 ( 1.184 -4.033 -0.909) 4.301 2.805 ( -1.219 2.245 -2.058) 3.280 2.833 ( 2.340 -2.778 -0.409) 3.655 2.861 ( -1.517 -0.263 2.433) 2.880 2.885 ( -1.229 -2.519 0.771) 2.907 2.937 ( 2.056 -0.134 3.406) 3.981 2.983 ( -0.747 -1.126 -1.310) 1.882 3.032 ( -1.683 -3.823 1.605) 4.475 3.057 ( -1.091 -2.444 0.918) 2.829 3.072 ( 2.132 -4.347 -1.647) 5.114 3.115 ( 1.318 -2.487 0.252) 2.826 3.155 ( -1.195 -0.717 0.037) 1.394 3.203 ( -1.307 -1.539 -4.966) 5.361 3.216 ( -0.515 0.177 -2.240) 2.306 3.279 ( -1.441 -1.622 -0.304) 2.191 3.314 ( 1.083 0.281 -1.162) 1.613 3.340 ( 1.958 0.675 0.146) 2.076 3.404 ( 1.323 -1.481 0.389) 2.024 3.446 ( -1.292 -1.092 1.762) 2.443 3.493 ( -0.952 -1.056 -0.591) 1.540 3.521 ( 0.984 -2.037 1.833) 2.912 3.530 ( -0.890 -0.396 -1.003) 1.398 3.562 ( -2.634 1.536 3.745) 4.830 3.586 ( 0.903 0.774 -1.091) 1.614 3.620 ( -1.206 -1.834 1.889) 2.896 3.654 ( -0.421 0.873 3.977) 4.093 3.669 ( -0.748 1.632 0.127) 1.799 3.720 ( 0.526 -0.075 0.251) 0.588 3.731 ( -0.317 -0.458 3.007) 3.058 3.755 ( -2.303 0.184 0.368) 2.340 3.780 ( 1.042 -0.315 1.984) 2.262 3.794 ( 1.016 0.916 -1.380) 1.943 3.814 ( -0.702 -1.481 1.030) 1.936 3.887 ( 1.642 1.180 0.074) 2.023 3.917 ( 2.274 0.968 0.888) 2.626 3.933 ( 0.060 0.615 -1.415) 1.544 3.984 ( -0.762 -0.372 -0.568) 1.021 4.062 ( -1.054 0.081 -2.128) 2.376 4.083 ( 1.909 0.438 -1.578) 2.515 4.107 ( 0.078 1.388 0.343) 1.432 4.124 ( -1.705 1.960 1.491) 2.996 4.147 ( -0.703 -0.272 0.966) 1.226 4.178 ( -2.319 1.092 0.817) 2.691 4.205 ( 1.544 -1.539 1.314) 2.546 4.251 ( 1.947 0.671 1.273) 2.421 4.280 ( 0.202 -0.693 -1.643) 1.795 4.374 ( 0.520 -0.051 0.135) 0.540 4.382 ( -0.691 -1.557 1.031) 1.991 4.400 ( 0.451 -0.559 -2.189) 2.303 4.421 ( 1.074 -0.961 1.139) 1.837 4.434 ( -0.344 -0.165 -0.849) 0.931 4.502 ( -0.629 0.874 -0.942) 1.431 4.521 ( 0.046 -0.194 -2.890) 2.897 4.551 ( 0.311 -0.422 0.996) 1.125 4.557 ( -0.476 -1.044 1.091) 1.583 4.610 ( -0.059 -0.154 -0.399) 0.431 4.626 ( -1.339 -0.142 -1.210) 1.810 4.641 ( -0.325 -0.678 3.105) 3.194 4.698 ( 0.595 -1.059 1.600) 2.008 4.808 ( -1.082 0.356 0.466) 1.231 4.845 ( -0.016 -0.790 1.382) 1.592 4.898 ( 1.032 -1.170 -2.421) 2.880 4.913 ( 0.627 -1.082 -2.036) 2.389 5.038 ( -0.114 0.099 1.237) 1.246 5.080 ( -0.107 -1.779 0.399) 1.826 5.086 ( -0.359 0.646 -0.134) 0.751 5.121 ( -0.583 -0.713 -0.423) 1.014 5.240 ( 0.135 3.182 1.477) 3.510 5.268 ( 0.213 2.072 1.115) 2.363 5.324 ( -0.292 3.450 -0.845) 3.564 5.369 ( -0.055 3.088 -2.208) 3.796 6.710 ( 0.333 0.902 2.123) 2.331 6.782 ( -0.257 -0.294 0.619) 0.732 6.836 ( -0.428 -0.378 2.177) 2.251 6.878 ( -1.331 -0.551 -0.731) 1.615 6.908 ( -0.535 -0.174 -3.233) 3.281 6.910 ( -0.057 -0.243 2.138) 2.153 6.978 ( 1.395 0.958 0.302) 1.719 7.029 ( -0.959 -0.428 -2.608) 2.812 7.109 ( 0.878 -0.039 1.887) 2.081 7.228 ( 0.347 -2.605 -0.742) 2.731 7.243 ( -0.984 0.313 2.413) 2.624 7.322 ( 0.248 -1.985 0.871) 2.182 7.466 ( -0.506 -0.021 0.547) 0.745 7.485 ( -0.111 -0.036 -0.651) 0.661 7.690 ( -0.401 0.282 4.093) 4.122 7.753 ( -0.504 -0.804 -0.251) 0.982 8.039 ( -0.317 0.179 4.245) 4.261 8.089 ( -1.363 -1.496 3.926) 4.417 8.197 ( 0.369 1.213 -3.001) 3.258 8.332 ( 1.904 -2.966 -4.672) 5.852 8.530 ( -0.160 0.984 -2.161) 2.380 8.600 ( 1.316 -1.194 -2.883) 3.387 8.694 ( -0.133 0.354 -2.850) 2.875 8.710 ( 0.407 0.101 -2.366) 2.402 8.888 ( 0.616 0.027 3.548) 3.601 8.925 ( -0.487 -1.059 1.956) 2.277 8.972 ( -0.465 1.092 2.928) 3.160 9.023 ( -0.557 -0.015 -0.546) 0.781 9.459 ( -0.705 0.614 1.476) 1.748 9.499 ( 0.199 1.762 -0.387) 1.815 9.530 ( -0.167 -1.277 1.976) 2.358 9.576 ( 0.244 -0.682 -1.774) 1.916 9.942 ( -0.683 1.914 -0.704) 2.151 9.980 ( -0.512 0.981 -2.103) 2.376 10.035 ( 0.597 0.810 -1.199) 1.566 10.055 ( 0.509 1.014 -1.687) 2.033 ======================= Grid point 44 (22/40) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 2.319 9.364 7.447) 12.187 0.756 ( -2.041 5.879 6.024) 8.661 0.853 ( -3.015 3.362 1.579) 4.784 0.926 ( 0.796 1.691 -5.279) 5.600 1.066 ( -2.608 3.092 -4.788) 6.268 1.083 ( -1.523 1.648 8.160) 8.463 1.144 ( -5.172 -0.417 -4.995) 7.202 1.151 ( 1.819 3.067 -0.300) 3.579 1.194 ( -1.396 2.608 0.798) 3.064 1.276 ( -1.295 3.525 4.122) 5.577 1.302 ( -0.365 0.989 6.065) 6.156 1.349 ( 0.857 1.597 3.463) 3.909 1.437 ( -2.161 3.817 -0.512) 4.416 1.483 ( 1.354 1.815 3.996) 4.593 1.607 ( -2.505 3.184 3.596) 5.417 1.674 ( 0.956 1.530 -1.484) 2.336 1.692 ( 0.653 1.528 2.607) 3.092 1.801 ( -2.924 -0.487 5.446) 6.201 1.847 ( -1.080 3.263 -0.434) 3.464 1.951 ( 1.318 0.490 0.676) 1.560 1.975 ( 1.500 -0.709 -3.249) 3.648 2.011 ( 0.130 0.693 -0.055) 0.707 2.033 ( 0.739 0.021 3.397) 3.477 2.081 ( -0.798 -1.106 -2.147) 2.543 2.119 ( 3.351 -0.602 -6.844) 7.644 2.201 ( 1.443 -0.109 -3.532) 3.817 2.307 ( 0.455 2.431 -0.358) 2.499 2.368 ( 1.072 1.288 -2.150) 2.726 2.398 ( 0.673 0.744 -3.186) 3.340 2.420 ( -0.768 -0.607 -1.588) 1.866 2.472 ( 4.437 -2.054 -5.898) 7.661 2.544 ( -3.164 -1.983 -0.748) 3.809 2.564 ( -2.673 -0.707 0.218) 2.773 2.614 ( 1.811 -1.536 -4.239) 4.859 2.686 ( -1.217 1.462 -0.044) 1.902 2.710 ( 0.949 0.600 -1.962) 2.260 2.751 ( -0.666 1.047 -1.492) 1.940 2.791 ( 0.292 -2.525 -0.878) 2.689 2.807 ( 2.349 -0.776 -1.886) 3.111 2.866 ( 0.506 -1.735 2.234) 2.873 2.879 ( 1.651 -2.643 -3.536) 4.713 2.899 ( 1.222 -2.107 1.310) 2.765 2.936 ( -0.691 -3.037 -1.134) 3.315 2.988 ( -2.000 -3.140 1.125) 3.889 3.014 ( 0.086 0.845 2.700) 2.830 3.030 ( -1.210 -2.526 2.029) 3.459 3.077 ( -0.165 -3.465 -2.126) 4.069 3.096 ( -3.186 -0.686 0.111) 3.261 3.141 ( 0.725 -2.792 1.382) 3.199 3.176 ( 0.829 -1.634 -3.203) 3.690 3.225 ( 1.519 -0.960 -0.892) 2.006 3.282 ( 0.701 -1.499 1.467) 2.211 3.301 ( -0.982 -0.227 0.421) 1.092 3.377 ( 2.255 0.186 -0.745) 2.382 3.396 ( -1.667 -1.488 -2.602) 3.430 3.446 ( 0.629 -0.447 1.716) 1.881 3.462 ( -1.453 0.306 0.071) 1.487 3.514 ( -0.926 0.443 1.382) 1.722 3.538 ( -2.261 -2.275 2.589) 4.122 3.563 ( 0.680 0.390 0.917) 1.206 3.598 ( 1.332 -0.750 -1.042) 1.850 3.611 ( 0.767 0.871 2.323) 2.597 3.650 ( -1.577 0.039 0.187) 1.588 3.683 ( 1.104 0.481 -0.101) 1.208 3.723 ( -1.181 0.034 2.450) 2.721 3.739 ( -0.343 -0.693 -0.328) 0.840 3.752 ( -0.153 -0.159 4.702) 4.707 3.789 ( 0.822 -0.055 1.489) 1.702 3.816 ( 1.091 -0.501 0.377) 1.258 3.838 ( 1.350 -0.865 0.513) 1.684 3.908 ( -0.174 2.000 0.227) 2.020 3.922 ( -0.418 0.384 -1.289) 1.409 3.957 ( 1.475 1.189 0.263) 1.913 3.996 ( 0.840 -0.395 0.786) 1.216 4.019 ( -0.079 0.456 -2.940) 2.976 4.062 ( -1.213 0.516 -1.987) 2.384 4.100 ( -1.694 0.573 -0.962) 2.031 4.129 ( -0.154 0.516 2.746) 2.798 4.140 ( 0.672 0.698 0.693) 1.191 4.166 ( 0.669 0.817 -0.180) 1.071 4.231 ( -0.066 -0.557 0.652) 0.860 4.264 ( -1.162 -0.569 -3.014) 3.280 4.296 ( 1.072 -0.378 2.257) 2.527 4.339 ( -1.235 0.062 -0.443) 1.313 4.384 ( 0.068 -0.690 -0.478) 0.842 4.421 ( 1.105 -0.090 -1.267) 1.684 4.431 ( 1.434 -0.670 0.488) 1.656 4.449 ( 0.123 -1.015 -0.143) 1.032 4.500 ( 1.058 1.094 -1.213) 1.947 4.516 ( 0.295 -0.715 -0.269) 0.819 4.552 ( -0.242 -0.675 -0.624) 0.951 4.561 ( -0.149 -0.718 0.924) 1.179 4.591 ( -0.218 -0.061 0.596) 0.638 4.617 ( -0.118 -0.439 0.048) 0.457 4.650 ( -0.702 0.092 2.720) 2.811 4.715 ( 0.485 -0.848 0.265) 1.013 4.784 ( -1.207 0.302 0.788) 1.473 4.849 ( -0.343 -1.367 0.712) 1.580 4.902 ( 0.706 -0.727 -2.010) 2.251 4.910 ( 0.154 -1.004 -1.497) 1.809 5.042 ( -0.077 -0.011 0.738) 0.742 5.074 ( -0.701 0.647 0.185) 0.972 5.089 ( 0.569 -1.763 0.570) 1.938 5.112 ( -0.024 -0.577 -0.132) 0.592 5.241 ( -1.018 3.377 1.363) 3.781 5.281 ( 0.183 1.980 0.993) 2.223 5.315 ( 0.127 3.389 -0.716) 3.466 5.353 ( -0.067 3.042 -1.778) 3.525 6.734 ( 0.507 0.183 1.963) 2.036 6.772 ( -1.362 -0.456 0.683) 1.590 6.825 ( -0.308 0.581 -0.093) 0.664 6.869 ( -1.132 0.756 -0.149) 1.369 6.882 ( 0.435 -0.507 1.230) 1.400 6.929 ( 0.341 -0.949 1.843) 2.101 6.985 ( -0.230 0.582 -2.481) 2.559 7.018 ( 1.131 -0.754 -1.200) 1.813 7.126 ( 0.186 -0.143 0.282) 0.367 7.223 ( 0.106 -1.787 -0.001) 1.790 7.261 ( 0.277 0.843 3.037) 3.164 7.319 ( -0.948 -0.368 -0.582) 1.172 7.450 ( -0.400 -0.820 1.364) 1.641 7.489 ( 0.167 -1.521 -0.869) 1.760 7.700 ( -0.892 0.449 2.705) 2.883 7.739 ( -0.569 -0.296 0.440) 0.778 8.053 ( -1.350 -0.181 4.439) 4.643 8.071 ( -1.676 -0.899 2.363) 3.033 8.201 ( 1.603 1.596 -2.424) 3.315 8.337 ( 1.107 -2.855 -4.132) 5.143 8.525 ( 1.372 1.580 -2.513) 3.270 8.620 ( 1.581 -1.201 -1.971) 2.797 8.671 ( -0.275 0.671 -3.027) 3.113 8.693 ( -0.004 -0.004 -2.136) 2.136 8.908 ( -1.529 -0.164 0.024) 1.538 8.936 ( 1.363 -0.415 3.611) 3.881 8.984 ( -0.479 -0.076 2.492) 2.539 9.020 ( 0.217 -0.860 0.762) 1.169 9.455 ( -0.671 0.527 2.236) 2.393 9.515 ( 1.146 1.124 -0.175) 1.615 9.529 ( -0.381 -1.142 0.487) 1.298 9.560 ( -0.724 -0.235 -1.990) 2.131 9.930 ( -0.179 2.673 0.845) 2.809 9.960 ( -0.632 0.987 -0.568) 1.303 10.038 ( 0.144 0.687 -0.939) 1.172 10.048 ( 0.361 1.191 -2.004) 2.358 ======================= Grid point 45 (23/40) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -5.039 5.956 1.214) 7.895 0.823 ( 1.482 3.509 3.404) 5.108 0.896 ( 3.263 4.590 3.189) 6.472 0.918 ( -2.565 5.550 -2.651) 6.664 0.958 ( 2.309 4.447 -4.413) 6.677 1.056 ( -5.963 1.406 13.366) 14.703 1.102 ( 0.824 3.589 0.739) 3.756 1.185 ( -0.387 1.137 0.028) 1.202 1.202 ( 0.012 2.956 -2.795) 4.068 1.241 ( -0.110 1.529 7.255) 7.415 1.327 ( 2.151 2.372 -1.184) 3.414 1.380 ( -2.639 3.068 -0.391) 4.066 1.435 ( 0.232 3.203 4.540) 5.561 1.529 ( -1.211 -0.327 4.123) 4.309 1.585 ( 1.283 4.182 0.044) 4.374 1.683 ( 0.325 1.810 1.301) 2.253 1.739 ( 1.244 0.787 3.089) 3.422 1.760 ( -2.479 2.682 4.532) 5.820 1.845 ( 0.021 0.154 2.072) 2.078 1.965 ( -1.724 0.034 0.431) 1.777 1.969 ( 1.673 -0.867 -5.053) 5.393 2.007 ( -0.849 0.324 1.708) 1.935 2.056 ( 0.160 -0.341 -1.251) 1.307 2.095 ( 2.442 -0.937 3.005) 3.984 2.164 ( 3.546 -0.454 -3.804) 5.220 2.227 ( 1.701 0.166 0.601) 1.812 2.266 ( -2.841 -0.015 -3.062) 4.176 2.361 ( -0.748 1.312 -3.323) 3.650 2.391 ( -0.002 0.673 -3.393) 3.459 2.397 ( -0.556 0.818 0.298) 1.033 2.491 ( -0.212 -2.368 -3.010) 3.836 2.536 ( 2.442 -0.803 -2.991) 3.943 2.540 ( 3.757 -2.061 -1.241) 4.461 2.628 ( 1.262 -0.499 -5.192) 5.367 2.669 ( -0.533 1.618 -2.553) 3.069 2.696 ( -0.711 1.773 -3.865) 4.311 2.733 ( 0.837 1.171 -1.147) 1.840 2.780 ( -1.590 -3.589 -3.957) 5.574 2.806 ( -0.761 -2.270 -1.864) 3.034 2.829 ( 0.834 -1.482 -1.775) 2.458 2.904 ( -0.065 -2.006 1.584) 2.556 2.923 ( 0.203 -2.453 0.338) 2.484 2.933 ( -1.191 -1.213 1.430) 2.221 2.996 ( -0.885 -0.064 -1.174) 1.472 3.001 ( 2.052 0.876 1.571) 2.729 3.053 ( -1.762 -1.959 2.066) 3.348 3.059 ( 0.733 -1.623 1.718) 2.474 3.068 ( 1.759 -5.414 0.786) 5.747 3.134 ( -1.295 -2.356 -1.499) 3.078 3.169 ( -0.076 -3.523 -3.683) 5.097 3.252 ( 1.287 0.974 -0.213) 1.628 3.281 ( 0.038 -1.933 0.291) 1.956 3.333 ( 1.197 -1.208 4.303) 4.627 3.365 ( -0.980 -1.968 -0.849) 2.357 3.402 ( 0.314 -0.836 0.024) 0.893 3.414 ( -1.585 0.246 -0.326) 1.637 3.490 ( 0.880 -2.528 -0.232) 2.687 3.516 ( -0.566 -0.666 3.022) 3.146 3.529 ( 2.194 1.248 2.285) 3.405 3.574 ( -0.232 -1.068 0.117) 1.099 3.606 ( -1.563 0.820 -0.694) 1.897 3.617 ( 0.257 -0.407 0.250) 0.543 3.647 ( -0.400 0.390 -0.167) 0.583 3.673 ( -0.342 -0.294 4.019) 4.045 3.711 ( -1.246 0.632 1.518) 2.063 3.749 ( -0.727 -1.445 2.413) 2.906 3.766 ( -0.311 0.805 3.367) 3.476 3.801 ( -0.775 1.411 0.165) 1.618 3.844 ( 0.942 -0.167 1.271) 1.591 3.857 ( 1.121 0.289 -3.325) 3.521 3.876 ( -2.407 1.490 0.680) 2.912 3.896 ( -1.864 0.451 -1.591) 2.492 3.953 ( 0.360 0.159 -1.562) 1.611 4.012 ( -2.322 1.357 1.347) 3.008 4.039 ( 1.589 0.948 -2.866) 3.411 4.045 ( 2.585 0.128 -0.585) 2.654 4.086 ( 1.357 -0.161 -0.008) 1.367 4.137 ( -1.088 -0.856 2.256) 2.647 4.156 ( -1.558 -0.435 -1.100) 1.956 4.162 ( 1.175 -0.294 0.752) 1.426 4.214 ( -1.104 0.628 -1.171) 1.728 4.228 ( 0.106 1.906 -0.415) 1.953 4.302 ( -0.316 0.102 -0.305) 0.451 4.350 ( 1.297 -1.453 0.668) 2.059 4.396 ( 0.374 -1.909 0.769) 2.091 4.406 ( -1.268 0.863 -2.192) 2.676 4.439 ( 0.173 -0.985 -2.828) 3.000 4.470 ( 1.548 -0.544 0.121) 1.645 4.490 ( -1.959 -0.223 0.602) 2.061 4.522 ( 0.784 -0.105 -0.184) 0.813 4.558 ( 0.805 -0.055 -0.471) 0.934 4.569 ( -0.152 -0.236 1.490) 1.516 4.603 ( 0.377 -0.847 1.415) 1.691 4.623 ( 0.250 0.282 1.663) 1.706 4.640 ( -1.109 0.058 1.605) 1.952 4.709 ( -0.818 -0.634 -1.458) 1.788 4.790 ( 0.680 -0.309 2.065) 2.196 4.842 ( -0.542 -1.551 0.473) 1.710 4.896 ( 0.377 -0.533 -2.707) 2.785 4.908 ( 0.243 -0.982 -1.001) 1.423 5.042 ( -0.321 0.436 0.499) 0.736 5.070 ( 0.226 0.678 0.469) 0.855 5.098 ( -0.232 -1.817 0.601) 1.928 5.120 ( 0.669 -1.200 0.336) 1.415 5.227 ( -0.714 3.477 1.016) 3.692 5.277 ( -0.651 1.539 -0.177) 1.680 5.321 ( 0.516 3.257 -0.178) 3.303 5.355 ( 1.029 2.930 -0.919) 3.238 6.732 ( -1.828 -0.045 0.132) 1.834 6.754 ( 0.412 -0.664 0.686) 1.039 6.847 ( 0.930 0.678 1.948) 2.263 6.848 ( -0.706 0.340 0.796) 1.117 6.905 ( 0.059 0.181 3.595) 3.600 6.948 ( 0.916 -1.232 0.695) 1.686 6.966 ( -0.063 0.524 -2.859) 2.907 7.014 ( -0.549 -1.958 -1.861) 2.757 7.147 ( 2.106 1.152 -0.142) 2.404 7.202 ( -2.738 0.310 -0.640) 2.829 7.271 ( -0.602 0.203 1.746) 1.858 7.312 ( 0.891 -0.068 0.164) 0.908 7.445 ( -1.233 -1.184 1.176) 2.075 7.498 ( 1.223 -2.126 -0.358) 2.479 7.689 ( -1.532 0.510 2.350) 2.851 7.740 ( 0.165 -0.813 0.916) 1.236 8.033 ( -1.909 0.356 2.998) 3.572 8.071 ( -0.351 -1.072 2.419) 2.670 8.218 ( 0.756 1.557 -0.986) 1.992 8.330 ( 0.604 -2.319 -3.571) 4.301 8.550 ( 2.275 2.298 -3.488) 4.756 8.617 ( 0.537 0.041 -4.821) 4.851 8.652 ( 0.370 0.963 -1.716) 2.003 8.704 ( 0.907 -0.592 0.577) 1.228 8.874 ( -0.968 0.136 -0.985) 1.388 8.970 ( -1.946 -2.020 2.116) 3.514 8.985 ( 0.902 -0.109 2.501) 2.661 9.025 ( -0.648 -2.147 1.859) 2.913 9.465 ( 0.310 0.317 2.087) 2.134 9.508 ( -1.293 -0.496 0.965) 1.688 9.529 ( -0.646 0.360 -1.858) 2.000 9.550 ( 1.380 0.325 -0.348) 1.460 9.942 ( 0.231 1.602 0.935) 1.869 9.963 ( 1.438 1.925 0.799) 2.532 10.031 ( 0.076 0.903 -1.723) 1.946 10.045 ( 0.186 1.022 -1.654) 1.953 ======================= Grid point 46 (24/40) ======================= q-point: (-0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -1.211 9.625 4.667) 10.765 0.775 ( -4.878 11.595 0.936) 12.614 0.916 ( 2.208 -1.049 2.398) 3.424 0.964 ( 3.396 4.495 -3.520) 6.643 1.042 ( -2.587 6.053 13.516) 15.034 1.051 ( 2.786 2.301 -4.238) 5.569 1.142 ( -1.175 3.784 0.571) 4.003 1.168 ( 2.928 -0.274 6.018) 6.698 1.183 ( -0.258 2.788 -0.140) 2.803 1.268 ( -2.331 4.932 0.899) 5.528 1.321 ( -1.319 3.097 2.119) 3.978 1.380 ( 2.370 0.790 0.300) 2.516 1.437 ( -1.761 3.778 -3.197) 5.253 1.501 ( 0.537 -0.375 4.303) 4.352 1.635 ( 0.548 0.349 0.293) 0.713 1.654 ( -3.515 3.023 1.238) 4.798 1.773 ( 3.017 1.859 -0.382) 3.564 1.794 ( -0.321 0.554 6.139) 6.172 1.866 ( 0.234 -1.455 2.932) 3.282 1.915 ( -4.579 -1.342 1.807) 5.102 1.950 ( -0.150 2.043 -1.619) 2.611 1.996 ( 0.462 -1.261 -2.891) 3.187 2.032 ( -1.075 1.211 -2.500) 2.979 2.174 ( 0.341 -0.515 0.283) 0.679 2.182 ( 0.996 -0.537 -3.155) 3.352 2.237 ( 2.387 -1.048 -1.076) 2.820 2.256 ( 1.010 0.058 0.772) 1.273 2.331 ( -0.764 -1.408 -3.462) 3.814 2.344 ( 0.554 2.033 -3.892) 4.425 2.417 ( 1.784 0.901 0.633) 2.096 2.484 ( 0.537 -0.706 -3.979) 4.076 2.558 ( -3.155 1.107 -6.064) 6.925 2.582 ( 3.035 -1.637 -2.733) 4.400 2.619 ( 2.468 -0.844 -0.679) 2.695 2.637 ( 1.705 0.267 0.395) 1.771 2.696 ( 0.868 0.979 -5.268) 5.428 2.729 ( 0.805 -1.773 -0.501) 2.011 2.754 ( 1.578 -2.731 -2.605) 4.091 2.803 ( 0.050 -2.880 -1.011) 3.052 2.834 ( -0.445 1.169 -0.252) 1.276 2.889 ( -2.172 -1.446 3.170) 4.105 2.904 ( -1.387 -0.883 1.915) 2.524 2.941 ( -0.509 -0.700 -0.827) 1.197 2.971 ( 0.393 0.289 -0.099) 0.498 3.029 ( -0.352 -3.478 3.348) 4.840 3.054 ( -0.414 -4.191 1.384) 4.433 3.076 ( -0.059 -2.803 0.392) 2.831 3.082 ( 1.243 -3.398 -3.059) 4.738 3.158 ( 0.937 -1.549 -2.425) 3.026 3.183 ( 6.381 1.299 -0.788) 6.560 3.245 ( -0.646 -0.105 -2.622) 2.702 3.282 ( 0.164 -2.412 0.040) 2.417 3.317 ( -3.670 0.068 1.384) 3.923 3.356 ( -1.791 -4.549 -1.345) 5.070 3.399 ( 0.677 -0.698 3.618) 3.746 3.427 ( 1.362 0.186 -0.113) 1.379 3.501 ( -0.608 -0.293 0.877) 1.107 3.521 ( 0.651 -1.572 -1.692) 2.400 3.556 ( -1.112 -1.074 0.012) 1.546 3.578 ( -0.210 1.044 -1.987) 2.254 3.587 ( -0.480 -0.009 5.089) 5.112 3.615 ( 0.226 -1.125 0.299) 1.186 3.633 ( -1.671 0.912 5.195) 5.532 3.695 ( -0.403 0.432 2.828) 2.889 3.710 ( -0.775 0.231 3.992) 4.073 3.728 ( -0.733 -1.099 -0.487) 1.408 3.764 ( -0.873 1.210 -2.143) 2.611 3.784 ( -0.959 1.454 3.679) 4.070 3.821 ( -2.390 -0.007 -1.227) 2.687 3.839 ( -1.370 1.220 -1.620) 2.448 3.866 ( 1.001 0.736 -0.817) 1.487 3.879 ( 0.766 0.062 0.185) 0.790 3.952 ( -1.059 0.866 -1.998) 2.421 3.977 ( 1.051 0.785 0.390) 1.369 4.053 ( 1.095 0.022 -1.173) 1.604 4.089 ( -0.710 1.990 0.738) 2.238 4.094 ( 0.561 -1.061 -0.946) 1.528 4.132 ( 1.221 -0.366 1.741) 2.158 4.154 ( 0.343 -0.378 -0.126) 0.526 4.179 ( -0.243 -0.440 0.045) 0.505 4.207 ( -0.223 1.169 1.780) 2.141 4.224 ( -0.072 1.105 -0.325) 1.155 4.294 ( -0.271 -0.644 -1.520) 1.673 4.357 ( -0.664 0.601 -1.345) 1.616 4.380 ( 0.785 -2.167 1.377) 2.685 4.410 ( -0.131 -1.467 0.802) 1.677 4.419 ( -0.267 -0.310 -2.807) 2.836 4.449 ( -1.107 -0.342 -0.989) 1.524 4.507 ( 1.025 0.079 1.081) 1.492 4.531 ( 0.294 -0.279 -0.784) 0.882 4.553 ( -0.864 0.270 -0.978) 1.332 4.565 ( -0.731 0.175 1.152) 1.375 4.611 ( -0.449 -0.574 0.460) 0.862 4.624 ( -0.045 -0.159 2.678) 2.683 4.666 ( 0.508 -0.569 1.009) 1.265 4.672 ( -0.961 -1.354 -0.465) 1.725 4.813 ( 0.236 -0.153 1.199) 1.232 4.839 ( -0.262 -0.950 1.297) 1.629 4.894 ( 0.952 -0.831 -2.933) 3.194 4.908 ( 0.765 -1.093 -1.626) 2.103 5.037 ( -0.477 0.516 0.845) 1.099 5.082 ( 0.479 0.577 0.094) 0.756 5.090 ( -0.692 -1.862 0.515) 2.052 5.129 ( -0.035 -1.212 0.156) 1.222 5.228 ( 0.160 3.303 0.920) 3.433 5.265 ( -0.386 1.666 0.240) 1.727 5.328 ( 0.283 3.260 -0.364) 3.292 5.371 ( 0.997 2.878 -1.479) 3.386 6.706 ( -0.932 0.689 1.033) 1.552 6.772 ( 0.929 -0.816 0.168) 1.248 6.837 ( -1.095 0.195 2.358) 2.608 6.877 ( 0.342 -0.729 3.104) 3.207 6.919 ( -0.412 0.121 0.098) 0.441 6.943 ( -0.820 -0.507 -3.026) 3.176 6.956 ( 0.401 0.592 -0.562) 0.909 7.020 ( 1.731 -1.511 1.175) 2.580 7.129 ( -2.770 1.574 -2.442) 4.014 7.196 ( 1.972 0.194 1.547) 2.514 7.267 ( -1.060 -0.941 0.925) 1.692 7.319 ( -0.385 -2.232 0.297) 2.285 7.445 ( 0.760 0.233 1.255) 1.485 7.507 ( -0.373 -1.027 -0.789) 1.348 7.678 ( -1.120 0.492 4.034) 4.215 7.752 ( 0.508 -1.311 0.239) 1.427 8.026 ( -0.761 0.551 3.328) 3.458 8.081 ( -0.362 -1.412 3.333) 3.637 8.213 ( -0.356 1.184 -1.526) 1.964 8.325 ( 1.292 -2.359 -4.033) 4.847 8.548 ( -0.076 1.668 -3.006) 3.439 8.603 ( 1.122 -0.457 -5.473) 5.605 8.682 ( 2.421 1.149 -0.378) 2.707 8.712 ( 0.130 -0.151 -1.231) 1.247 8.867 ( -0.072 -0.260 1.887) 1.907 8.936 ( -1.825 -1.565 0.973) 2.593 8.984 ( -2.105 -0.380 2.556) 3.333 9.030 ( 0.046 -0.942 0.889) 1.297 9.468 ( -0.685 0.608 0.085) 0.920 9.506 ( -0.183 1.355 0.515) 1.462 9.514 ( -0.216 -0.861 2.219) 2.390 9.571 ( 1.103 -0.416 -1.207) 1.687 9.949 ( 0.102 1.357 0.290) 1.391 9.996 ( 1.001 0.878 -2.656) 2.971 10.033 ( 1.013 1.330 -1.065) 1.982 10.039 ( 0.631 1.013 -0.890) 1.489 ======================= Grid point 47 (25/40) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 1.324 6.491 4.007) 7.743 0.910 ( -1.977 0.085 2.305) 3.038 0.940 ( -0.944 6.468 0.442) 6.551 0.975 ( -2.479 0.140 -5.231) 5.791 1.031 ( -1.184 -0.137 3.401) 3.604 1.129 ( -1.231 -6.319 4.055) 7.608 1.204 ( -0.345 2.634 2.437) 3.605 1.214 ( 0.368 2.926 2.574) 3.914 1.271 ( -2.239 1.442 4.611) 5.325 1.302 ( -3.508 -1.325 1.674) 4.106 1.347 ( 0.526 4.257 -0.014) 4.289 1.378 ( 0.845 0.286 -0.749) 1.165 1.473 ( 0.802 2.765 0.025) 2.879 1.532 ( -1.436 -2.697 -2.649) 4.044 1.644 ( 1.828 1.708 -0.935) 2.671 1.661 ( 0.679 0.989 -0.257) 1.227 1.767 ( -4.566 2.018 2.682) 5.666 1.804 ( -4.106 -1.501 4.223) 6.078 1.879 ( 3.296 1.740 0.064) 3.728 1.906 ( 2.447 -0.657 2.143) 3.318 1.979 ( 0.588 0.872 -0.312) 1.097 1.996 ( 1.665 -0.519 -0.865) 1.947 2.056 ( -1.680 2.700 -1.485) 3.510 2.101 ( -2.972 -1.908 -2.862) 4.545 2.158 ( -0.897 1.906 -5.056) 5.477 2.203 ( -0.958 -1.806 -4.425) 4.874 2.334 ( 3.091 1.360 -1.770) 3.813 2.344 ( 3.758 0.291 -0.725) 3.839 2.385 ( 1.930 1.518 -1.846) 3.072 2.421 ( 0.502 -1.356 0.206) 1.461 2.488 ( -1.460 1.802 -3.384) 4.102 2.525 ( 1.950 0.098 -1.328) 2.361 2.593 ( -0.524 0.606 -2.704) 2.820 2.626 ( -1.345 -3.021 -1.695) 3.716 2.636 ( 1.465 -2.041 2.391) 3.469 2.655 ( 1.213 -2.492 0.120) 2.774 2.723 ( 1.635 0.820 2.849) 3.385 2.763 ( 1.814 -2.919 1.031) 3.588 2.776 ( 1.555 2.185 -4.472) 5.214 2.820 ( -1.367 -1.643 -6.446) 6.791 2.856 ( 0.236 0.421 0.104) 0.494 2.897 ( -0.462 2.363 2.375) 3.382 2.900 ( 0.641 -2.908 0.552) 3.028 2.949 ( -0.393 -3.099 0.652) 3.191 2.968 ( -0.713 -0.656 -0.988) 1.384 2.983 ( 0.178 -1.763 -1.691) 2.449 3.052 ( 1.105 -0.242 2.180) 2.456 3.065 ( 0.840 -1.872 1.640) 2.627 3.168 ( -0.796 1.900 -0.529) 2.127 3.193 ( -1.178 0.215 -4.291) 4.455 3.214 ( -1.302 -0.786 -1.257) 1.973 3.234 ( -2.888 -2.319 -0.321) 3.717 3.329 ( 2.359 1.155 -0.273) 2.641 3.349 ( 3.438 -0.429 -0.016) 3.464 3.396 ( 0.194 0.545 2.532) 2.598 3.417 ( -0.751 -1.529 2.535) 3.054 3.484 ( -0.563 0.420 -0.333) 0.777 3.497 ( -0.546 -0.798 0.850) 1.288 3.537 ( -0.981 1.209 1.651) 2.269 3.572 ( -1.299 -1.669 2.686) 3.419 3.597 ( -1.720 0.639 0.707) 1.967 3.607 ( -0.605 0.295 0.229) 0.711 3.669 ( 1.415 1.572 0.241) 2.129 3.702 ( 1.009 -0.611 -2.109) 2.416 3.715 ( -0.870 1.154 4.447) 4.676 3.734 ( -0.350 0.546 2.614) 2.694 3.753 ( -2.162 -0.934 1.181) 2.635 3.756 ( -0.012 -1.308 2.077) 2.455 3.796 ( -1.082 0.113 -2.662) 2.875 3.805 ( 0.418 -0.311 -2.178) 2.240 3.908 ( 1.784 1.177 1.565) 2.649 3.923 ( 2.293 -0.181 1.014) 2.514 3.950 ( -0.276 0.939 -0.452) 1.078 3.969 ( -1.427 -1.031 -0.644) 1.874 4.058 ( -0.007 0.152 -2.411) 2.416 4.073 ( 0.860 -1.024 -2.284) 2.647 4.143 ( 0.248 1.190 -0.131) 1.223 4.150 ( -0.758 1.051 0.942) 1.602 4.156 ( -1.529 0.800 2.396) 2.953 4.171 ( 0.403 -1.562 1.304) 2.075 4.206 ( -0.678 1.315 1.251) 1.938 4.237 ( 1.165 -1.580 1.154) 2.277 4.287 ( 0.825 1.426 -1.795) 2.436 4.333 ( 0.386 -2.837 -0.749) 2.960 4.379 ( 0.444 0.546 0.807) 1.071 4.393 ( -0.200 -0.545 0.254) 0.633 4.414 ( 0.850 0.425 -0.445) 1.049 4.428 ( 0.103 -0.621 -0.844) 1.053 4.513 ( -0.147 0.237 -0.675) 0.730 4.518 ( -0.201 -0.211 -1.175) 1.210 4.546 ( -0.200 -0.012 0.110) 0.229 4.548 ( -0.739 -0.155 0.012) 0.755 4.614 ( -0.242 0.383 -0.046) 0.455 4.621 ( -0.912 -0.338 -0.215) 0.996 4.642 ( 0.067 1.026 2.411) 2.621 4.672 ( 0.684 -1.564 1.882) 2.541 4.823 ( -0.705 0.990 0.204) 1.232 4.836 ( -0.194 -0.240 0.221) 0.379 4.876 ( 0.789 -0.731 -1.526) 1.867 4.884 ( 0.681 -1.436 -1.352) 2.087 5.041 ( -0.296 0.273 1.157) 1.226 5.052 ( -0.273 -0.973 0.985) 1.411 5.098 ( -0.393 0.490 -0.109) 0.637 5.108 ( -0.433 -0.572 -0.213) 0.749 5.289 ( 0.243 1.564 1.369) 2.092 5.298 ( 0.277 0.662 1.377) 1.553 5.384 ( -0.081 2.256 -1.412) 2.662 5.404 ( -0.019 0.367 -1.880) 1.916 6.733 ( 0.144 1.397 1.821) 2.299 6.763 ( -0.025 -1.457 1.307) 1.957 6.843 ( -0.530 0.836 1.653) 1.927 6.862 ( -0.421 -0.998 1.187) 1.607 6.906 ( -0.461 0.121 -1.563) 1.634 6.909 ( -0.646 -0.079 -0.822) 1.048 6.998 ( 0.934 1.004 -0.285) 1.400 7.016 ( 0.090 -0.792 -0.990) 1.271 7.125 ( 0.139 1.539 -1.091) 1.891 7.168 ( -0.211 -2.748 -1.690) 3.233 7.261 ( 0.027 1.162 2.727) 2.964 7.288 ( 0.329 -1.533 2.031) 2.565 7.469 ( -0.543 0.326 -0.068) 0.638 7.478 ( -0.498 -0.535 -0.628) 0.964 7.708 ( -0.117 1.233 2.730) 2.998 7.733 ( -0.170 -1.183 1.165) 1.669 8.048 ( -0.632 0.650 3.780) 3.887 8.064 ( -0.964 -1.023 3.623) 3.886 8.228 ( 0.751 1.943 -3.234) 3.847 8.274 ( 1.275 -2.728 -3.900) 4.927 8.552 ( 0.298 1.216 -3.046) 3.293 8.576 ( 0.807 -1.216 -3.240) 3.554 8.700 ( 0.216 0.305 -3.478) 3.498 8.707 ( 0.478 -0.323 -3.468) 3.516 8.892 ( 0.330 0.371 4.033) 4.064 8.904 ( -0.236 -0.870 3.559) 3.672 8.997 ( -0.371 1.243 1.358) 1.878 9.017 ( -0.414 -0.666 0.180) 0.805 9.476 ( -0.839 1.060 1.790) 2.243 9.501 ( -0.449 -1.394 1.865) 2.372 9.533 ( 0.210 1.529 -0.673) 1.684 9.559 ( 0.288 -1.063 -1.428) 1.803 9.973 ( -0.195 1.183 -0.445) 1.279 9.988 ( -0.220 -0.251 -1.310) 1.352 10.054 ( 0.306 0.890 -1.116) 1.460 10.064 ( 0.392 -0.053 -1.141) 1.208 ======================= Grid point 48 (26/40) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -4.403 2.541 0.510) 5.109 0.864 ( -1.379 1.245 3.123) 3.633 0.944 ( -0.383 5.113 3.924) 6.456 0.957 ( 1.581 3.435 2.472) 4.518 1.048 ( -0.817 -1.963 7.435) 7.733 1.080 ( -5.274 -3.799 0.947) 6.569 1.196 ( -1.981 4.074 -0.161) 4.533 1.212 ( 0.588 2.745 -0.368) 2.831 1.236 ( -1.979 0.423 -1.935) 2.800 1.253 ( -0.400 -1.866 3.029) 3.580 1.364 ( -0.170 2.200 -2.900) 3.645 1.388 ( 1.483 0.718 2.174) 2.728 1.493 ( 0.061 1.965 0.847) 2.141 1.508 ( 0.905 0.623 2.829) 3.035 1.670 ( -2.223 2.917 4.969) 6.176 1.713 ( 1.910 1.512 -1.807) 3.033 1.715 ( 0.921 0.396 3.124) 3.281 1.758 ( -2.828 -2.585 2.107) 4.373 1.919 ( -0.274 3.134 0.727) 3.229 1.960 ( 0.811 -1.096 -0.480) 1.446 1.972 ( 0.734 1.694 -2.173) 2.851 2.007 ( 0.369 -1.317 -1.358) 1.927 2.041 ( 0.379 0.721 1.953) 2.116 2.059 ( -0.352 -1.118 0.191) 1.187 2.128 ( 1.738 1.738 -4.390) 5.032 2.172 ( 0.704 -2.212 -3.548) 4.240 2.362 ( 0.195 1.801 -2.262) 2.898 2.388 ( 0.644 -0.695 -1.370) 1.665 2.415 ( 1.008 1.714 -2.372) 3.095 2.435 ( 3.786 1.239 -3.930) 5.596 2.455 ( -0.612 1.832 -1.139) 2.243 2.523 ( -2.839 -0.734 -2.423) 3.804 2.549 ( -2.892 -2.144 -1.407) 3.865 2.566 ( 0.553 -1.177 -0.045) 1.301 2.695 ( 1.886 -1.640 2.881) 3.814 2.697 ( 1.084 -2.538 -0.742) 2.858 2.741 ( 1.407 0.695 -2.623) 3.057 2.774 ( 1.387 -1.692 -3.564) 4.182 2.788 ( 1.000 1.494 -2.910) 3.421 2.818 ( 1.581 -1.743 -3.200) 3.972 2.859 ( -1.516 0.921 -2.279) 2.888 2.876 ( -2.093 -0.266 0.340) 2.137 2.887 ( -0.140 -1.190 1.300) 1.768 2.931 ( -0.914 -5.470 -0.237) 5.551 2.970 ( 1.375 0.676 1.757) 2.331 2.996 ( 1.148 -1.418 1.731) 2.514 3.073 ( -0.739 1.010 0.599) 1.388 3.095 ( 0.680 -1.618 1.125) 2.084 3.113 ( -2.190 2.549 -1.792) 3.809 3.160 ( -2.317 -1.027 -1.376) 2.884 3.197 ( 1.848 -1.277 -0.940) 2.435 3.222 ( 1.042 -3.125 2.216) 3.970 3.321 ( -2.057 1.477 1.225) 2.813 3.354 ( -1.640 -1.656 0.900) 2.499 3.409 ( -0.327 1.568 -2.435) 2.915 3.434 ( 0.673 -0.857 -0.930) 1.432 3.479 ( 0.026 1.314 0.270) 1.342 3.506 ( -0.358 -1.264 3.063) 3.333 3.535 ( -0.205 1.530 1.351) 2.051 3.566 ( -0.342 -1.024 3.002) 3.190 3.584 ( 0.474 0.494 -0.975) 1.191 3.606 ( 0.365 -1.210 2.418) 2.728 3.663 ( -1.169 1.299 -0.894) 1.963 3.687 ( -0.849 -0.779 -1.372) 1.792 3.727 ( -1.235 0.378 3.918) 4.125 3.731 ( -1.137 0.095 1.879) 2.198 3.761 ( 1.056 0.980 2.106) 2.552 3.787 ( 1.356 -1.616 2.932) 3.612 3.798 ( 1.884 0.862 0.695) 2.185 3.821 ( 2.085 -1.126 -2.091) 3.160 3.923 ( -0.503 0.872 0.105) 1.013 3.944 ( -0.367 -0.134 -1.901) 1.941 3.964 ( 1.229 0.444 0.666) 1.467 3.984 ( 1.681 -0.812 1.210) 2.225 4.026 ( -0.387 0.975 -2.656) 2.855 4.053 ( -0.301 -1.234 -2.207) 2.546 4.114 ( -2.848 0.857 0.600) 3.035 4.131 ( -1.872 -0.370 2.586) 3.214 4.163 ( 0.788 0.670 -0.536) 1.165 4.171 ( 0.348 -0.241 -0.723) 0.838 4.234 ( 1.123 1.385 1.098) 2.094 4.267 ( 0.986 -0.564 0.172) 1.148 4.285 ( -0.260 0.515 -0.879) 1.051 4.322 ( -0.354 -1.943 -2.250) 2.994 4.382 ( -0.411 0.692 0.352) 0.879 4.400 ( 0.974 -1.028 0.203) 1.430 4.433 ( 0.345 0.147 0.012) 0.376 4.438 ( 1.245 -0.288 -0.125) 1.284 4.507 ( -0.302 -0.061 -0.221) 0.379 4.511 ( 0.532 -0.192 -1.353) 1.466 4.546 ( 0.307 0.261 0.152) 0.431 4.553 ( 0.316 -0.269 0.688) 0.803 4.594 ( -0.982 0.323 0.494) 1.146 4.605 ( -0.687 -0.735 0.653) 1.199 4.667 ( 0.621 1.470 1.503) 2.192 4.696 ( 0.715 -1.236 0.744) 1.610 4.801 ( -1.208 1.170 0.137) 1.687 4.824 ( -0.836 -1.149 -0.044) 1.421 4.885 ( 0.715 -0.627 -0.981) 1.366 4.888 ( 0.459 -0.884 -1.503) 1.803 5.045 ( -0.056 0.377 1.241) 1.298 5.059 ( 0.178 -1.122 1.270) 1.704 5.085 ( -0.587 0.505 0.040) 0.775 5.097 ( -0.370 -0.718 -0.060) 0.810 5.295 ( -0.579 1.822 1.087) 2.199 5.308 ( -0.235 0.501 1.065) 1.200 5.373 ( 0.039 2.087 -1.199) 2.408 5.390 ( -0.042 0.530 -1.650) 1.734 6.742 ( -0.450 0.612 1.641) 1.808 6.757 ( -1.293 -0.873 1.216) 1.978 6.844 ( 0.663 1.170 -0.798) 1.564 6.866 ( 0.460 -0.950 -1.178) 1.582 6.889 ( -0.719 0.973 2.407) 2.693 6.909 ( -0.556 -1.023 3.088) 3.300 6.994 ( -0.282 0.378 -2.599) 2.642 7.003 ( -0.037 -0.600 -2.070) 2.155 7.141 ( 1.562 1.475 -0.669) 2.251 7.179 ( 1.509 -2.268 -0.605) 2.790 7.283 ( 0.432 1.220 2.533) 2.845 7.306 ( 0.186 -0.969 1.211) 1.562 7.445 ( -1.228 0.302 0.360) 1.315 7.461 ( -0.919 -1.202 -0.447) 1.578 7.714 ( -0.780 0.828 1.799) 2.128 7.729 ( -0.731 -0.673 1.070) 1.460 8.052 ( -1.139 0.126 3.276) 3.471 8.058 ( -1.319 -0.466 2.608) 2.960 8.237 ( 1.667 2.040 -2.465) 3.608 8.283 ( 1.459 -2.561 -3.198) 4.349 8.558 ( 2.044 1.671 -2.651) 3.741 8.591 ( 2.194 -1.638 -2.380) 3.628 8.683 ( 0.143 0.472 -3.299) 3.335 8.690 ( 0.166 -0.264 -3.407) 3.421 8.910 ( -0.994 0.402 1.890) 2.172 8.922 ( 0.272 -0.768 3.288) 3.388 8.991 ( -1.053 0.578 1.468) 1.897 9.004 ( -0.949 -0.716 0.768) 1.415 9.470 ( -0.809 1.080 2.205) 2.585 9.497 ( -0.889 -1.542 1.598) 2.392 9.540 ( 0.808 0.950 -0.766) 1.464 9.554 ( -0.005 -0.458 -1.444) 1.514 9.969 ( 0.042 1.106 0.074) 1.109 9.975 ( -0.332 0.390 -0.535) 0.741 10.052 ( 0.137 0.684 -0.905) 1.143 10.061 ( 0.200 0.018 -1.406) 1.421 ======================= Grid point 49 (27/40) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -1.411 3.969 -0.006) 4.212 0.835 ( -1.128 -1.620 -0.630) 2.072 0.982 ( 1.768 2.763 3.181) 4.569 0.994 ( 0.422 1.936 2.630) 3.293 1.056 ( 1.507 3.858 4.629) 6.211 1.078 ( -3.083 0.685 13.970) 14.323 1.158 ( -2.224 1.924 2.751) 4.027 1.191 ( -0.807 -0.856 2.857) 3.090 1.254 ( -0.308 1.676 -1.454) 2.240 1.262 ( 0.866 0.730 2.537) 2.779 1.370 ( 2.463 2.276 -2.392) 4.119 1.411 ( 1.495 -0.951 -2.572) 3.123 1.498 ( -1.525 2.745 0.573) 3.192 1.527 ( -1.416 -0.140 1.478) 2.052 1.657 ( 0.135 3.275 0.928) 3.407 1.711 ( -0.271 -0.899 -2.761) 2.916 1.748 ( 1.148 0.811 4.823) 5.024 1.770 ( 1.337 -0.676 3.909) 4.186 1.887 ( -2.395 3.366 0.171) 4.134 1.942 ( -0.541 -1.695 -2.692) 3.227 1.976 ( -0.631 0.606 -0.954) 1.295 1.995 ( -1.402 -1.283 0.204) 1.911 2.061 ( 0.557 0.877 0.547) 1.174 2.080 ( 1.717 -0.791 2.261) 2.947 2.169 ( 3.048 0.842 -0.843) 3.273 2.192 ( 2.195 -1.678 -0.454) 2.800 2.314 ( -2.551 2.913 -2.449) 4.581 2.357 ( -2.071 -1.165 -3.392) 4.142 2.414 ( -0.058 1.883 -2.339) 3.004 2.442 ( 0.487 -0.449 -1.826) 1.942 2.471 ( 0.403 2.416 -3.588) 4.344 2.514 ( 4.890 -0.306 -1.910) 5.259 2.516 ( 0.741 -0.479 -1.084) 1.398 2.586 ( 1.241 -3.741 -0.596) 3.987 2.693 ( -0.569 -0.858 -6.093) 6.179 2.701 ( -0.530 -1.956 -4.925) 5.326 2.716 ( -2.181 1.294 -2.395) 3.488 2.767 ( -0.498 -2.138 -1.713) 2.784 2.788 ( 0.043 1.042 -2.532) 2.738 2.804 ( 1.243 2.963 0.098) 3.214 2.839 ( 0.926 -3.510 -0.124) 3.632 2.874 ( 0.964 -2.669 1.725) 3.321 2.903 ( 0.310 -0.655 2.108) 2.229 2.944 ( 0.771 -4.640 0.622) 4.744 3.008 ( -2.174 1.347 -0.309) 2.576 3.017 ( 0.985 0.743 2.165) 2.492 3.040 ( -0.822 -0.518 -1.427) 1.727 3.061 ( -1.313 -1.703 -0.901) 2.332 3.097 ( 0.503 1.606 -0.992) 1.953 3.135 ( 1.680 -1.067 -1.540) 2.516 3.232 ( 0.121 -1.003 1.545) 1.846 3.264 ( -0.226 -3.775 2.854) 4.738 3.298 ( 0.258 1.598 -0.380) 1.663 3.330 ( -0.311 -1.280 0.680) 1.483 3.403 ( -0.112 1.214 1.324) 1.800 3.437 ( 0.021 -1.600 0.222) 1.615 3.468 ( 0.069 2.191 -1.176) 2.488 3.501 ( -0.870 -0.990 0.179) 1.331 3.552 ( -0.009 0.158 1.554) 1.562 3.567 ( -0.992 -0.180 2.898) 3.068 3.593 ( 1.011 0.580 -1.326) 1.766 3.625 ( -0.001 -0.943 0.132) 0.952 3.655 ( 0.103 0.730 2.004) 2.135 3.665 ( -1.083 -0.297 3.817) 3.979 3.715 ( -1.697 0.165 1.856) 2.520 3.727 ( -0.867 -0.884 0.826) 1.489 3.796 ( 1.068 1.966 3.009) 3.750 3.827 ( 0.293 0.171 1.344) 1.386 3.830 ( 0.926 -0.117 1.019) 1.382 3.851 ( 1.356 -0.953 -1.262) 2.083 3.896 ( -2.461 0.774 0.108) 2.583 3.905 ( -2.486 0.176 -1.527) 2.923 3.966 ( 0.608 1.200 -1.662) 2.138 4.001 ( 0.855 -2.011 -0.201) 2.195 4.054 ( -1.071 1.212 -0.683) 1.756 4.058 ( 1.660 0.493 -0.099) 1.735 4.077 ( 1.758 -0.224 -0.705) 1.907 4.104 ( -0.708 -2.138 -0.726) 2.366 4.155 ( -1.507 0.496 -0.738) 1.749 4.164 ( -0.257 -0.108 0.034) 0.281 4.246 ( -0.185 2.220 0.678) 2.329 4.268 ( -0.139 1.842 -0.412) 1.893 4.293 ( 0.473 -1.259 0.007) 1.345 4.315 ( 0.650 -2.005 -0.646) 2.205 4.377 ( -0.190 0.411 -0.173) 0.485 4.400 ( -0.940 -1.389 -1.050) 1.979 4.433 ( 0.225 0.707 -1.425) 1.606 4.451 ( 0.024 -1.025 -0.834) 1.321 4.500 ( -0.178 0.846 1.180) 1.463 4.517 ( 0.284 -0.698 0.214) 0.784 4.556 ( 0.629 0.134 -0.209) 0.677 4.563 ( 0.172 -0.325 0.943) 1.013 4.597 ( 0.326 0.291 1.565) 1.625 4.611 ( 0.651 -0.991 1.728) 2.096 4.665 ( -1.374 1.731 -0.034) 2.210 4.694 ( -1.171 -1.073 -0.831) 1.793 4.797 ( 0.567 0.900 1.136) 1.556 4.817 ( 0.209 -1.010 0.430) 1.118 4.882 ( 0.069 -0.527 -1.911) 1.984 4.886 ( 0.141 -0.924 -1.484) 1.754 5.049 ( -0.383 0.512 1.282) 1.433 5.067 ( -0.434 -1.226 1.327) 1.858 5.083 ( 0.310 0.603 0.468) 0.824 5.098 ( 0.432 -0.926 0.376) 1.089 5.283 ( -0.726 1.920 0.338) 2.080 5.299 ( -0.771 0.302 0.036) 0.829 5.376 ( 0.666 2.009 -0.540) 2.185 5.392 ( 0.883 0.575 -0.891) 1.380 6.734 ( -1.062 0.227 0.432) 1.169 6.741 ( -0.203 -0.549 0.652) 0.876 6.855 ( -0.806 0.363 0.957) 1.303 6.857 ( 0.009 0.271 1.184) 1.214 6.910 ( 0.490 0.405 2.996) 3.062 6.925 ( 0.819 -1.060 1.722) 2.182 6.975 ( 0.117 0.440 -3.107) 3.141 6.987 ( 0.122 -0.824 -2.779) 2.901 7.171 ( 1.442 1.241 -0.070) 1.904 7.194 ( -0.259 -0.977 -0.307) 1.057 7.284 ( -1.658 0.984 1.121) 2.230 7.303 ( -0.893 -0.818 0.386) 1.271 7.436 ( 0.030 0.410 0.978) 1.061 7.459 ( 1.050 -1.719 0.330) 2.041 7.703 ( -0.986 0.896 1.272) 1.842 7.722 ( -0.473 -0.954 0.883) 1.383 8.042 ( -1.231 0.490 2.441) 2.778 8.054 ( -0.692 -0.711 2.184) 2.399 8.250 ( 0.592 1.702 -1.555) 2.380 8.287 ( 0.606 -2.013 -2.502) 3.268 8.588 ( 2.221 1.508 -4.340) 5.103 8.610 ( 1.350 -0.719 -5.154) 5.376 8.672 ( 0.531 0.981 -0.516) 1.229 8.690 ( 1.017 -0.797 0.112) 1.297 8.887 ( -1.449 1.325 -0.018) 1.963 8.925 ( -1.540 -2.296 0.997) 2.939 8.988 ( -0.146 0.267 2.011) 2.034 8.997 ( -0.304 -0.758 1.836) 2.010 9.474 ( -0.227 0.617 2.314) 2.406 9.490 ( -0.767 -0.996 1.953) 2.322 9.543 ( -0.037 0.716 -1.425) 1.595 9.552 ( 0.716 -0.177 -0.797) 1.086 9.970 ( 0.201 1.141 0.060) 1.160 9.982 ( 0.896 0.045 0.266) 0.936 10.049 ( 0.178 0.808 -1.042) 1.330 10.057 ( 0.213 0.092 -1.326) 1.347 ======================= Grid point 50 (28/40) ======================= q-point: (-0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 1.947 5.734 0.906) 6.123 0.865 ( 4.123 -2.682 -0.664) 4.963 0.977 ( -3.761 7.145 4.041) 9.029 1.030 ( 1.153 1.668 -2.765) 3.429 1.087 ( -2.841 1.203 0.381) 3.109 1.127 ( -2.168 -2.441 11.003) 11.477 1.146 ( 0.978 3.283 7.558) 8.298 1.179 ( -0.329 0.210 4.019) 4.038 1.251 ( 1.097 3.249 -1.073) 3.594 1.313 ( 1.206 -1.940 7.130) 7.487 1.371 ( -1.738 2.757 -1.377) 3.538 1.404 ( -2.486 -0.389 -2.949) 3.877 1.472 ( -0.444 2.009 -1.434) 2.507 1.503 ( 2.761 -0.260 -0.642) 2.846 1.660 ( -0.195 2.246 -3.662) 4.300 1.695 ( -0.573 -0.290 -3.917) 3.969 1.810 ( 1.550 1.456 4.035) 4.561 1.820 ( -0.134 1.948 3.687) 4.172 1.850 ( -0.187 -0.194 2.232) 2.249 1.880 ( -5.046 -1.856 2.575) 5.962 1.969 ( 0.877 0.095 -1.090) 1.403 1.975 ( 0.170 -0.722 -1.443) 1.622 2.077 ( 0.633 2.985 -0.450) 3.085 2.136 ( 1.719 -2.637 0.891) 3.271 2.201 ( -0.758 1.581 -3.302) 3.738 2.223 ( 1.510 -0.474 -0.643) 1.708 2.278 ( 0.970 1.707 -1.177) 2.289 2.306 ( 0.310 -1.099 -2.013) 2.314 2.387 ( -0.992 2.140 -1.784) 2.958 2.432 ( -0.574 -1.294 -2.378) 2.768 2.479 ( 2.299 2.061 -3.221) 4.462 2.543 ( 1.976 -3.056 -3.473) 5.031 2.584 ( 0.850 0.881 -2.772) 3.030 2.605 ( 1.270 -0.218 -1.384) 1.891 2.621 ( 0.552 -0.815 -0.399) 1.062 2.665 ( -0.946 -2.310 0.142) 2.500 2.689 ( 0.929 0.293 -3.720) 3.845 2.739 ( -0.614 -3.619 -2.335) 4.350 2.791 ( 0.839 3.891 -3.298) 5.169 2.840 ( 1.910 -0.038 -0.436) 1.959 2.861 ( -0.196 -1.078 4.366) 4.502 2.901 ( -0.244 -1.832 -0.947) 2.077 2.908 ( -1.310 -2.022 -1.312) 2.743 2.930 ( -0.341 -2.829 1.060) 3.040 2.968 ( -0.154 0.268 0.780) 0.839 3.012 ( -0.748 -2.093 -2.563) 3.392 3.023 ( 0.199 0.463 1.016) 1.134 3.048 ( 0.056 -2.099 0.632) 2.193 3.154 ( 3.257 1.872 -1.489) 4.041 3.206 ( 3.593 -1.943 -1.825) 4.474 3.226 ( 0.833 0.960 3.066) 3.319 3.265 ( 0.457 -1.465 2.438) 2.881 3.286 ( -2.096 0.261 -2.550) 3.311 3.314 ( -1.414 -1.441 -1.510) 2.521 3.408 ( -1.146 1.184 2.908) 3.343 3.429 ( -0.619 -0.427 0.768) 1.075 3.484 ( -0.107 -0.394 1.246) 1.311 3.495 ( 1.115 -1.125 -1.061) 1.906 3.544 ( -0.571 0.484 1.108) 1.337 3.570 ( -0.582 -1.535 2.818) 3.261 3.613 ( 0.435 1.035 0.756) 1.353 3.617 ( -0.594 0.961 -0.224) 1.152 3.656 ( -0.959 1.553 1.266) 2.221 3.689 ( 0.090 -1.110 2.714) 2.934 3.706 ( -0.355 -0.422 0.870) 1.030 3.711 ( -0.340 -0.577 5.492) 5.533 3.787 ( -2.664 1.335 -2.370) 3.807 3.810 ( -2.854 -0.378 -0.032) 2.879 3.820 ( -0.728 1.026 -0.474) 1.345 3.843 ( -1.023 -0.907 -2.211) 2.599 3.874 ( 0.283 0.812 1.228) 1.499 3.885 ( 0.904 0.075 0.579) 1.076 3.970 ( -0.724 1.212 -0.603) 1.535 3.990 ( -0.717 0.031 0.717) 1.015 4.049 ( 1.654 -0.167 -2.416) 2.933 4.063 ( 0.599 -1.388 -2.232) 2.695 4.124 ( 2.117 -0.176 0.914) 2.312 4.129 ( 2.083 -1.080 0.656) 2.436 4.133 ( -0.169 2.007 1.408) 2.458 4.169 ( -0.051 -1.169 1.348) 1.784 4.235 ( -1.129 1.361 -0.004) 1.768 4.247 ( -2.229 0.537 0.459) 2.338 4.289 ( 0.064 0.721 -1.942) 2.072 4.328 ( 0.335 -2.577 0.198) 2.606 4.370 ( -0.159 0.440 -0.089) 0.476 4.383 ( 0.065 -0.986 0.634) 1.174 4.423 ( -0.168 0.574 -2.192) 2.272 4.437 ( -0.393 -0.753 -1.208) 1.476 4.511 ( 0.262 0.473 0.849) 1.007 4.523 ( -0.189 -0.592 1.012) 1.188 4.559 ( -0.288 0.388 -0.773) 0.912 4.567 ( -0.294 -0.238 -0.329) 0.501 4.609 ( -0.084 0.698 1.178) 1.372 4.627 ( -0.421 -0.403 0.902) 1.074 4.648 ( 0.009 -0.342 1.522) 1.560 4.656 ( -1.278 -0.667 -0.058) 1.442 4.819 ( 0.642 0.755 0.905) 1.342 4.830 ( 0.498 -0.150 0.505) 0.725 4.875 ( 0.432 -0.737 -2.135) 2.299 4.880 ( 0.407 -1.314 -1.466) 2.011 5.044 ( -0.704 0.427 1.120) 1.390 5.059 ( -0.833 -1.109 0.947) 1.679 5.096 ( 0.443 0.646 0.362) 0.863 5.110 ( 0.272 -0.785 0.265) 0.872 5.279 ( 0.027 1.623 0.667) 1.754 5.290 ( -0.158 0.499 0.507) 0.728 5.386 ( 0.572 2.181 -0.852) 2.410 5.405 ( 0.867 0.390 -1.239) 1.561 6.724 ( -0.216 1.155 0.884) 1.471 6.750 ( 0.555 -1.326 0.558) 1.542 6.846 ( -1.109 0.665 2.598) 2.902 6.861 ( -0.773 -0.822 2.921) 3.132 6.924 ( -0.040 0.382 -1.412) 1.464 6.932 ( -0.211 -0.455 -2.432) 2.483 6.975 ( 1.189 0.996 -0.517) 1.635 6.995 ( 1.600 -1.080 0.077) 1.932 7.159 ( -2.120 1.484 -1.691) 3.091 7.187 ( -0.075 -1.108 -0.261) 1.140 7.260 ( -1.373 0.406 1.589) 2.139 7.280 ( -0.942 -1.533 1.270) 2.202 7.457 ( 1.154 0.991 0.549) 1.617 7.482 ( 0.667 -1.364 -0.120) 1.523 7.697 ( -0.508 1.260 2.184) 2.572 7.725 ( 0.152 -1.436 0.978) 1.744 8.039 ( -0.675 0.788 3.004) 3.179 8.057 ( -0.466 -1.046 2.889) 3.108 8.241 ( -0.191 1.660 -2.171) 2.739 8.279 ( 0.444 -2.163 -3.056) 3.770 8.575 ( -0.213 1.073 -4.319) 4.456 8.592 ( 0.375 -0.656 -5.197) 5.252 8.700 ( 1.580 0.665 -0.617) 1.822 8.709 ( 0.629 -0.259 -1.252) 1.424 8.872 ( -0.509 0.773 2.277) 2.458 8.899 ( -1.186 -1.856 1.582) 2.711 8.993 ( -0.254 0.946 1.652) 1.920 9.013 ( 0.472 -0.896 0.965) 1.398 9.480 ( -0.456 0.609 1.451) 1.638 9.494 ( -0.286 -0.873 2.626) 2.782 9.536 ( 0.045 1.403 -0.872) 1.653 9.559 ( 0.535 -0.877 -1.171) 1.558 9.976 ( 0.176 1.215 -0.115) 1.233 9.995 ( 0.382 -0.655 -1.204) 1.423 10.054 ( 0.578 0.629 -1.113) 1.403 10.055 ( 0.656 0.456 -0.809) 1.137 ======================= Grid point 63 (29/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.243 0.000 -13.871) 13.874 0.608 ( -0.243 0.000 13.871) 13.874 0.744 ( -1.568 0.000 -12.849) 12.944 0.744 ( 1.568 0.000 12.849) 12.944 0.939 ( -4.919 0.000 -2.076) 5.339 0.939 ( 4.919 0.000 2.076) 5.339 1.112 ( -4.482 0.000 -5.462) 7.065 1.112 ( 4.482 0.000 5.462) 7.065 1.224 ( -1.468 0.000 -4.487) 4.721 1.224 ( 1.468 0.000 4.487) 4.721 1.292 ( -0.831 0.000 -1.841) 2.020 1.292 ( 0.831 0.000 1.841) 2.020 1.565 ( 0.863 0.000 -25.093) 25.108 1.565 ( -0.863 0.000 25.093) 25.108 1.668 ( 0.851 0.000 -10.705) 10.739 1.668 ( -0.851 0.000 10.705) 10.739 1.729 ( -0.696 0.000 -1.140) 1.336 1.729 ( 0.696 0.000 1.140) 1.336 1.835 ( 6.933 0.000 -8.163) 10.709 1.835 ( -6.933 0.000 8.163) 10.709 1.931 ( 4.641 0.000 -5.397) 7.119 1.931 ( -4.641 0.000 5.397) 7.119 2.012 ( -0.463 0.000 -4.672) 4.694 2.012 ( 0.463 0.000 4.672) 4.694 2.120 ( -0.956 0.000 -4.662) 4.759 2.120 ( 0.956 0.000 4.662) 4.759 2.294 ( -0.752 0.000 -3.984) 4.054 2.294 ( 0.752 0.000 3.984) 4.054 2.396 ( 2.251 0.000 -1.283) 2.591 2.396 ( -2.251 0.000 1.283) 2.591 2.458 ( 0.650 0.000 -7.371) 7.400 2.458 ( -0.650 0.000 7.371) 7.400 2.641 ( -1.085 0.000 0.346) 1.139 2.641 ( 1.085 0.000 -0.346) 1.139 2.734 ( -0.856 0.000 -0.638) 1.068 2.734 ( 0.856 0.000 0.638) 1.068 2.774 ( -3.359 0.000 0.159) 3.362 2.774 ( 3.359 0.000 -0.159) 3.362 2.876 ( 3.744 0.000 -1.379) 3.990 2.876 ( -3.744 0.000 1.379) 3.990 2.908 ( -0.994 0.000 -0.705) 1.218 2.908 ( 0.994 0.000 0.705) 1.218 3.028 ( -3.691 0.000 -2.055) 4.224 3.028 ( 3.691 0.000 2.055) 4.224 3.074 ( -1.285 0.000 -0.483) 1.373 3.074 ( 1.285 0.000 0.483) 1.373 3.148 ( -4.041 0.000 -2.482) 4.743 3.148 ( 4.041 0.000 2.482) 4.743 3.219 ( 4.422 0.000 -2.471) 5.066 3.219 ( -4.422 0.000 2.471) 5.066 3.269 ( 3.241 0.000 -1.775) 3.695 3.269 ( -3.241 0.000 1.775) 3.695 3.336 ( -0.608 0.000 0.142) 0.624 3.336 ( 0.608 0.000 -0.142) 0.624 3.437 ( 0.856 0.000 -1.082) 1.380 3.437 ( -0.856 0.000 1.082) 1.380 3.473 ( -1.449 0.000 -0.073) 1.451 3.473 ( 1.449 0.000 0.073) 1.451 3.600 ( -0.926 0.000 -1.200) 1.516 3.600 ( 0.926 0.000 1.200) 1.516 3.654 ( -1.208 0.000 -2.605) 2.871 3.654 ( 1.208 0.000 2.605) 2.871 3.701 ( 0.572 0.000 -4.672) 4.706 3.701 ( -0.572 0.000 4.672) 4.706 3.711 ( -1.729 0.000 0.321) 1.758 3.711 ( 1.729 0.000 -0.321) 1.758 3.813 ( -0.190 0.000 -0.058) 0.199 3.813 ( 0.190 0.000 0.058) 0.199 3.847 ( -0.291 0.000 -0.869) 0.916 3.847 ( 0.291 0.000 0.869) 0.916 3.887 ( 0.164 0.000 -3.647) 3.651 3.887 ( -0.164 0.000 3.647) 3.651 3.910 ( -0.636 0.000 -6.703) 6.733 3.910 ( 0.636 0.000 6.703) 6.733 3.993 ( -1.095 0.000 -3.896) 4.047 3.993 ( 1.095 0.000 3.896) 4.047 4.110 ( 1.621 0.000 -1.919) 2.512 4.110 ( -1.621 0.000 1.919) 2.512 4.140 ( -2.760 0.000 -2.396) 3.655 4.140 ( 2.760 0.000 2.396) 3.655 4.271 ( -0.146 0.000 -0.369) 0.397 4.271 ( 0.146 0.000 0.369) 0.397 4.315 ( -1.206 0.000 -2.874) 3.116 4.315 ( 1.206 0.000 2.874) 3.116 4.397 ( 0.729 0.000 -0.842) 1.114 4.397 ( -0.729 0.000 0.842) 1.114 4.445 ( -0.864 0.000 0.161) 0.879 4.445 ( 0.864 0.000 -0.161) 0.879 4.498 ( -1.177 0.000 -3.254) 3.460 4.498 ( 1.177 0.000 3.254) 3.460 4.589 ( -0.947 0.000 -1.611) 1.869 4.589 ( 0.947 0.000 1.611) 1.869 4.628 ( -0.380 0.000 -1.736) 1.777 4.628 ( 0.380 0.000 1.736) 1.777 4.710 ( 0.163 0.000 -1.444) 1.453 4.710 ( -0.163 0.000 1.444) 1.453 4.834 ( 0.819 0.000 -2.713) 2.834 4.834 ( -0.819 0.000 2.713) 2.834 4.900 ( -0.589 0.000 -1.574) 1.681 4.900 ( 0.589 0.000 1.574) 1.681 5.041 ( -0.143 0.000 -1.746) 1.752 5.041 ( 0.143 0.000 1.746) 1.752 5.142 ( 0.899 0.000 -1.242) 1.533 5.142 ( -0.899 0.000 1.242) 1.533 5.205 ( -0.414 0.000 -1.723) 1.772 5.205 ( 0.414 0.000 1.723) 1.772 5.225 ( 0.145 0.000 -0.145) 0.205 5.225 ( -0.145 0.000 0.145) 0.205 6.753 ( -0.579 0.000 -2.883) 2.940 6.753 ( 0.579 0.000 2.883) 2.940 6.869 ( 0.294 0.000 -0.284) 0.408 6.869 ( -0.294 0.000 0.284) 0.408 6.910 ( -0.799 0.000 -3.205) 3.303 6.910 ( 0.799 0.000 3.205) 3.303 6.962 ( -1.450 0.000 -0.128) 1.455 6.962 ( 1.450 0.000 0.128) 1.455 7.269 ( -0.672 0.000 -2.719) 2.800 7.269 ( 0.672 0.000 2.719) 2.800 7.300 ( -1.184 0.000 -4.800) 4.944 7.300 ( 1.184 0.000 4.800) 4.944 7.492 ( -0.130 0.000 -0.230) 0.264 7.492 ( 0.130 0.000 0.230) 0.264 7.739 ( 0.048 0.000 -0.529) 0.531 7.739 ( -0.048 0.000 0.529) 0.531 8.117 ( -0.987 0.000 -1.193) 1.548 8.117 ( 0.987 0.000 1.193) 1.548 8.253 ( 4.221 0.000 -8.293) 9.305 8.253 ( -4.221 0.000 8.293) 9.305 8.611 ( 1.017 0.000 -5.592) 5.684 8.611 ( -1.017 0.000 5.592) 5.684 8.633 ( -3.068 0.000 -0.096) 3.069 8.633 ( 3.068 0.000 0.096) 3.069 8.945 ( -3.135 0.000 0.749) 3.223 8.945 ( 3.135 0.000 -0.749) 3.223 9.010 ( -4.160 0.000 0.118) 4.162 9.010 ( 4.160 0.000 -0.118) 4.162 9.442 ( -0.879 0.000 -0.032) 0.879 9.442 ( 0.879 0.000 0.032) 0.879 9.557 ( -0.519 0.000 -1.348) 1.444 9.557 ( 0.519 0.000 1.348) 1.444 9.933 ( 0.757 0.000 -4.751) 4.811 9.933 ( -0.757 0.000 4.751) 4.811 9.978 ( 1.349 0.000 -2.289) 2.657 9.978 ( -1.349 0.000 2.289) 2.657 ======================= Grid point 65 (30/40) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 3.469 0.000 -14.552) 14.960 0.578 ( -2.189 0.000 -8.492) 8.769 0.732 ( -0.898 0.000 9.967) 10.007 0.835 ( -0.561 0.000 7.748) 7.768 0.839 ( -1.779 0.000 -0.786) 1.944 0.900 ( -5.145 0.000 -2.108) 5.561 1.123 ( -3.773 0.000 -1.613) 4.103 1.131 ( 3.209 0.000 0.946) 3.345 1.180 ( -4.518 0.000 1.308) 4.703 1.255 ( -0.314 0.000 -1.834) 1.860 1.280 ( 6.033 0.000 -0.852) 6.092 1.312 ( 1.581 0.000 -0.961) 1.850 1.474 ( 2.011 0.000 -14.625) 14.763 1.606 ( -6.994 0.000 13.576) 15.272 1.666 ( 4.706 0.000 -7.692) 9.017 1.703 ( 2.193 0.000 -9.507) 9.757 1.723 ( -3.405 0.000 11.228) 11.733 1.794 ( 3.727 0.000 11.666) 12.247 1.806 ( -2.331 0.000 6.522) 6.926 1.882 ( -3.018 0.000 4.211) 5.181 1.920 ( 1.818 0.000 -5.069) 5.385 1.955 ( 0.714 0.000 -6.103) 6.145 2.026 ( 6.048 0.000 -5.432) 8.129 2.049 ( -0.764 0.000 6.029) 6.078 2.122 ( 3.874 0.000 2.977) 4.885 2.181 ( 1.344 0.000 8.308) 8.416 2.289 ( 2.595 0.000 -2.422) 3.549 2.334 ( -0.090 0.000 2.986) 2.987 2.371 ( -0.103 0.000 0.194) 0.220 2.402 ( -1.423 0.000 -6.291) 6.450 2.433 ( 1.697 0.000 -4.704) 5.000 2.469 ( -2.247 0.000 4.744) 5.249 2.580 ( -1.344 0.000 -2.764) 3.073 2.607 ( -2.717 0.000 -0.398) 2.746 2.675 ( -3.668 0.000 -1.050) 3.816 2.688 ( -3.467 0.000 -3.077) 4.636 2.774 ( 0.604 0.000 1.476) 1.594 2.809 ( -1.426 0.000 0.416) 1.485 2.858 ( 2.263 0.000 -1.778) 2.878 2.871 ( -0.861 0.000 -2.089) 2.260 2.893 ( 0.147 0.000 0.827) 0.840 2.945 ( 0.782 0.000 0.537) 0.949 2.972 ( -2.118 0.000 -0.777) 2.256 3.036 ( -4.209 0.000 -1.496) 4.467 3.044 ( -0.900 0.000 0.924) 1.290 3.052 ( -1.340 0.000 -0.953) 1.644 3.118 ( -0.139 0.000 2.198) 2.202 3.144 ( -2.196 0.000 -0.901) 2.374 3.226 ( 2.320 0.000 -0.548) 2.383 3.256 ( 0.298 0.000 6.115) 6.122 3.282 ( 2.800 0.000 -3.447) 4.441 3.320 ( 1.223 0.000 -3.956) 4.141 3.334 ( 0.028 0.000 -0.840) 0.841 3.358 ( 4.460 0.000 4.000) 5.991 3.436 ( -1.986 0.000 -0.729) 2.115 3.458 ( 2.264 0.000 -0.030) 2.264 3.479 ( 2.038 0.000 2.708) 3.389 3.520 ( 1.649 0.000 2.751) 3.208 3.583 ( -0.310 0.000 -0.650) 0.720 3.628 ( 0.341 0.000 3.590) 3.606 3.637 ( 0.917 0.000 0.836) 1.241 3.648 ( -2.974 0.000 0.147) 2.978 3.689 ( -0.183 0.000 -4.232) 4.236 3.705 ( -0.268 0.000 2.114) 2.131 3.723 ( -0.337 0.000 -2.832) 2.852 3.748 ( 1.064 0.000 5.603) 5.703 3.789 ( 0.612 0.000 -3.445) 3.499 3.799 ( 0.170 0.000 -0.374) 0.410 3.810 ( -1.790 0.000 -3.461) 3.896 3.824 ( -0.453 0.000 -2.281) 2.326 3.859 ( -0.787 0.000 -2.258) 2.391 3.884 ( -0.604 0.000 -2.771) 2.836 3.930 ( 1.485 0.000 3.091) 3.429 3.945 ( 0.410 0.000 -4.925) 4.942 3.964 ( -1.481 0.000 1.317) 1.982 4.017 ( 1.664 0.000 2.765) 3.227 4.073 ( -2.498 0.000 6.267) 6.747 4.136 ( 1.200 0.000 0.220) 1.220 4.137 ( 1.399 0.000 0.443) 1.468 4.176 ( -0.895 0.000 -1.551) 1.791 4.247 ( -0.987 0.000 -1.962) 2.196 4.250 ( 0.517 0.000 -4.572) 4.601 4.309 ( -0.068 0.000 1.623) 1.624 4.333 ( -0.963 0.000 -0.776) 1.237 4.383 ( 0.367 0.000 -1.575) 1.618 4.387 ( 0.703 0.000 3.069) 3.149 4.466 ( 0.094 0.000 -1.669) 1.672 4.473 ( 1.906 0.000 0.333) 1.935 4.486 ( 1.400 0.000 0.541) 1.500 4.520 ( -0.513 0.000 0.438) 0.675 4.557 ( -1.067 0.000 -1.412) 1.770 4.599 ( -1.460 0.000 -0.214) 1.475 4.622 ( 1.052 0.000 1.496) 1.829 4.644 ( 0.614 0.000 0.648) 0.893 4.711 ( 0.542 0.000 -1.106) 1.232 4.718 ( -0.038 0.000 1.053) 1.054 4.833 ( 0.556 0.000 -1.954) 2.032 4.834 ( -0.809 0.000 2.841) 2.954 4.885 ( 0.208 0.000 -1.419) 1.435 4.911 ( -0.542 0.000 0.976) 1.117 5.029 ( 0.186 0.000 -1.718) 1.728 5.046 ( -0.783 0.000 1.653) 1.829 5.143 ( 0.111 0.000 1.721) 1.725 5.155 ( 0.919 0.000 -1.395) 1.670 5.192 ( 0.310 0.000 -1.225) 1.263 5.213 ( -0.849 0.000 2.360) 2.509 5.234 ( 0.627 0.000 0.077) 0.632 5.235 ( 0.654 0.000 0.406) 0.770 6.735 ( 0.660 0.000 -2.694) 2.773 6.770 ( -0.605 0.000 0.940) 1.119 6.862 ( -0.393 0.000 2.712) 2.740 6.878 ( 0.240 0.000 2.441) 2.453 6.903 ( 1.020 0.000 -2.117) 2.350 6.925 ( -0.957 0.000 -0.968) 1.361 6.974 ( 2.369 0.000 3.298) 4.060 7.008 ( 3.436 0.000 -0.110) 3.438 7.200 ( -4.335 0.000 -3.738) 5.724 7.215 ( -4.542 0.000 -2.122) 5.013 7.290 ( 0.491 0.000 0.893) 1.019 7.325 ( -1.116 0.000 3.614) 3.783 7.501 ( 0.740 0.000 0.372) 0.828 7.504 ( 1.312 0.000 -1.958) 2.357 7.749 ( 0.724 0.000 0.519) 0.891 7.752 ( 0.226 0.000 2.364) 2.375 8.092 ( 0.057 0.000 -2.955) 2.955 8.124 ( -1.325 0.000 1.014) 1.669 8.241 ( -1.673 0.000 9.137) 9.289 8.284 ( 2.985 0.000 -6.867) 7.488 8.551 ( -4.724 0.000 4.237) 6.346 8.558 ( -1.959 0.000 -5.376) 5.722 8.617 ( -1.437 0.000 4.188) 4.428 8.664 ( 0.363 0.000 -3.603) 3.621 8.929 ( 1.161 0.000 -2.568) 2.818 8.944 ( -2.219 0.000 2.384) 3.257 9.056 ( 5.642 0.000 2.030) 5.996 9.092 ( 3.481 0.000 0.521) 3.520 9.440 ( 0.591 0.000 0.073) 0.596 9.466 ( 1.212 0.000 -0.518) 1.318 9.531 ( -0.971 0.000 -0.670) 1.179 9.558 ( -1.050 0.000 0.816) 1.330 9.925 ( 1.127 0.000 -4.168) 4.318 9.946 ( -1.058 0.000 3.882) 4.024 9.960 ( -1.359 0.000 2.865) 3.171 9.981 ( 0.608 0.000 -2.957) 3.019 ======================= Grid point 66 (31/40) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 2.039 0.000 -7.811) 8.073 0.558 ( -2.039 0.000 7.811) 8.073 0.722 ( -2.978 0.000 -0.032) 2.979 0.722 ( 2.978 0.000 0.032) 2.979 0.903 ( -2.517 0.000 -2.969) 3.893 0.903 ( 2.517 0.000 2.969) 3.893 1.070 ( -2.986 0.000 -2.592) 3.954 1.070 ( 2.986 0.000 2.592) 3.954 1.216 ( -1.834 0.000 -4.267) 4.645 1.216 ( 1.834 0.000 4.267) 4.645 1.344 ( 1.681 0.000 -2.264) 2.819 1.344 ( -1.681 0.000 2.264) 2.819 1.507 ( 9.421 0.000 -11.808) 15.106 1.507 ( -9.421 0.000 11.808) 15.106 1.708 ( 4.867 0.000 -13.217) 14.085 1.708 ( -4.867 0.000 13.217) 14.085 1.751 ( 6.061 0.000 -3.429) 6.963 1.751 ( -6.061 0.000 3.429) 6.963 1.861 ( -1.936 0.000 -3.939) 4.389 1.861 ( 1.936 0.000 3.939) 4.389 1.933 ( -0.085 0.000 -10.280) 10.280 1.933 ( 0.085 0.000 10.280) 10.280 2.066 ( 1.370 0.000 -6.339) 6.485 2.066 ( -1.370 0.000 6.339) 6.485 2.233 ( -1.674 0.000 -0.820) 1.864 2.233 ( 1.674 0.000 0.820) 1.864 2.314 ( 0.317 0.000 -1.626) 1.657 2.314 ( -0.317 0.000 1.626) 1.657 2.380 ( 2.243 0.000 -1.623) 2.769 2.380 ( -2.243 0.000 1.623) 2.769 2.428 ( 2.772 0.000 -6.194) 6.786 2.428 ( -2.772 0.000 6.194) 6.786 2.584 ( 0.811 0.000 -2.028) 2.184 2.584 ( -0.811 0.000 2.028) 2.184 2.615 ( 0.922 0.000 -2.952) 3.092 2.615 ( -0.922 0.000 2.952) 3.092 2.798 ( 1.407 0.000 -1.197) 1.847 2.798 ( -1.407 0.000 1.197) 1.847 2.854 ( 1.755 0.000 -3.775) 4.163 2.854 ( -1.755 0.000 3.775) 4.163 2.919 ( -0.761 0.000 0.001) 0.761 2.919 ( 0.761 0.000 -0.001) 0.761 2.971 ( 1.707 0.000 -1.581) 2.326 2.971 ( -1.707 0.000 1.581) 2.326 3.041 ( 0.857 0.000 -2.146) 2.311 3.041 ( -0.857 0.000 2.146) 2.311 3.111 ( 0.616 0.000 -3.115) 3.176 3.111 ( -0.616 0.000 3.115) 3.176 3.261 ( 1.603 0.000 -1.175) 1.988 3.261 ( -1.603 0.000 1.175) 1.988 3.330 ( 0.628 0.000 -0.493) 0.798 3.330 ( -0.628 0.000 0.493) 0.798 3.351 ( -4.266 0.000 0.469) 4.292 3.351 ( 4.266 0.000 -0.469) 4.292 3.477 ( -1.010 0.000 -4.586) 4.696 3.477 ( 1.010 0.000 4.586) 4.696 3.532 ( -1.859 0.000 -2.668) 3.252 3.532 ( 1.859 0.000 2.668) 3.252 3.578 ( -2.718 0.000 -1.689) 3.201 3.578 ( 2.718 0.000 1.689) 3.201 3.652 ( -0.667 0.000 -2.387) 2.478 3.652 ( 0.667 0.000 2.387) 2.478 3.702 ( 0.424 0.000 -3.303) 3.330 3.702 ( -0.424 0.000 3.303) 3.330 3.713 ( -3.533 0.000 -5.768) 6.764 3.713 ( 3.533 0.000 5.768) 6.764 3.797 ( 0.278 0.000 -5.485) 5.492 3.797 ( -0.278 0.000 5.485) 5.492 3.814 ( 1.073 0.000 -1.984) 2.256 3.814 ( -1.073 0.000 1.984) 2.256 3.847 ( -0.932 0.000 -0.099) 0.937 3.847 ( 0.932 0.000 0.099) 0.937 3.929 ( 1.318 0.000 -2.350) 2.695 3.929 ( -1.318 0.000 2.350) 2.695 4.012 ( -3.543 0.000 -1.240) 3.754 4.012 ( 3.543 0.000 1.240) 3.754 4.112 ( -1.829 0.000 -7.158) 7.388 4.112 ( 1.829 0.000 7.158) 7.388 4.155 ( 0.516 0.000 -0.706) 0.875 4.155 ( -0.516 0.000 0.706) 0.875 4.235 ( 0.114 0.000 -2.073) 2.076 4.235 ( -0.114 0.000 2.073) 2.076 4.316 ( -0.180 0.000 -1.140) 1.155 4.316 ( 0.180 0.000 1.140) 1.155 4.397 ( 1.137 0.000 -1.438) 1.833 4.397 ( -1.137 0.000 1.438) 1.833 4.492 ( -1.809 0.000 -0.592) 1.904 4.492 ( 1.809 0.000 0.592) 1.904 4.496 ( 0.763 0.000 -1.342) 1.544 4.496 ( -0.763 0.000 1.342) 1.544 4.559 ( -1.670 0.000 -0.639) 1.788 4.559 ( 1.670 0.000 0.639) 1.788 4.649 ( -0.295 0.000 -1.253) 1.287 4.649 ( 0.295 0.000 1.253) 1.287 4.717 ( 0.524 0.000 -0.622) 0.814 4.717 ( -0.524 0.000 0.622) 0.814 4.834 ( 0.598 0.000 -1.793) 1.890 4.834 ( -0.598 0.000 1.793) 1.890 4.895 ( 1.198 0.000 -0.573) 1.328 4.895 ( -1.198 0.000 0.573) 1.328 5.033 ( 1.171 0.000 -1.551) 1.943 5.033 ( -1.171 0.000 1.551) 1.943 5.156 ( 0.115 0.000 -1.747) 1.751 5.156 ( -0.115 0.000 1.747) 1.751 5.202 ( 1.325 0.000 -1.754) 2.198 5.202 ( -1.325 0.000 1.754) 2.198 5.243 ( 0.138 0.000 -0.240) 0.277 5.243 ( -0.138 0.000 0.240) 0.277 6.748 ( 1.701 0.000 -1.363) 2.180 6.748 ( -1.701 0.000 1.363) 2.180 6.888 ( -1.366 0.000 0.099) 1.370 6.888 ( 1.366 0.000 -0.099) 1.370 6.903 ( 0.228 0.000 -0.130) 0.263 6.903 ( -0.228 0.000 0.130) 0.263 7.058 ( -2.391 0.000 -3.884) 4.561 7.058 ( 2.391 0.000 3.884) 4.561 7.116 ( -2.917 0.000 0.158) 2.922 7.116 ( 2.917 0.000 -0.158) 2.922 7.310 ( 1.413 0.000 -0.900) 1.675 7.310 ( -1.413 0.000 0.900) 1.675 7.512 ( 0.588 0.000 -2.195) 2.272 7.512 ( -0.588 0.000 2.195) 2.272 7.761 ( 0.598 0.000 -1.452) 1.570 7.761 ( -0.598 0.000 1.452) 1.570 8.095 ( 2.087 0.000 -3.044) 3.691 8.095 ( -2.087 0.000 3.044) 3.691 8.277 ( 0.554 0.000 -7.358) 7.379 8.277 ( -0.554 0.000 7.358) 7.379 8.514 ( 1.530 0.000 -5.613) 5.817 8.514 ( -1.530 0.000 5.613) 5.817 8.631 ( 0.044 0.000 -5.663) 5.664 8.631 ( -0.044 0.000 5.663) 5.664 8.935 ( 1.375 0.000 -4.393) 4.604 8.935 ( -1.375 0.000 4.393) 4.604 9.129 ( -0.099 0.000 -1.552) 1.555 9.129 ( 0.099 0.000 1.552) 1.555 9.460 ( -1.126 0.000 -0.470) 1.221 9.460 ( 1.126 0.000 0.470) 1.221 9.534 ( -1.306 0.000 0.287) 1.337 9.534 ( 1.306 0.000 -0.287) 1.337 9.931 ( 1.650 0.000 -3.026) 3.447 9.931 ( -1.650 0.000 3.026) 3.447 9.970 ( 0.388 0.000 -3.800) 3.819 9.970 ( -0.388 0.000 3.800) 3.819 ======================= Grid point 69 (32/40) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.021 5.219 -9.521) 10.857 0.664 ( -0.021 5.219 9.521) 10.857 0.796 ( -1.468 4.891 -9.667) 10.933 0.796 ( 1.468 4.891 9.667) 10.933 0.992 ( -4.489 4.383 -2.248) 6.665 0.992 ( 4.489 4.383 2.248) 6.665 1.114 ( -2.702 0.354 -5.018) 5.710 1.114 ( 2.702 0.354 5.018) 5.710 1.232 ( -1.276 0.656 -1.521) 2.091 1.232 ( 1.276 0.656 1.521) 2.091 1.340 ( -1.841 4.603 0.290) 4.966 1.340 ( 1.841 4.603 -0.290) 4.966 1.581 ( 0.933 1.419 -22.034) 22.099 1.581 ( -0.933 1.419 22.034) 22.099 1.634 ( 2.653 -2.563 -8.569) 9.330 1.634 ( -2.653 -2.563 8.569) 9.330 1.755 ( 1.321 1.519 -4.774) 5.181 1.755 ( -1.321 1.519 4.774) 5.181 1.833 ( 4.916 0.017 -6.549) 8.189 1.833 ( -4.916 0.017 6.549) 8.189 1.942 ( 3.481 1.120 -3.998) 5.417 1.942 ( -3.481 1.120 3.998) 5.417 2.020 ( -0.632 0.688 -4.273) 4.374 2.020 ( 0.632 0.688 4.273) 4.374 2.120 ( -0.752 0.291 -4.504) 4.576 2.120 ( 0.752 0.291 4.504) 4.576 2.300 ( -1.233 0.531 -4.030) 4.248 2.300 ( 1.233 0.531 4.030) 4.248 2.378 ( -0.754 -2.090 -1.658) 2.772 2.378 ( 0.754 -2.090 1.658) 2.772 2.457 ( 1.284 0.595 -5.818) 5.988 2.457 ( -1.284 0.595 5.818) 5.988 2.631 ( -1.662 -0.881 -0.927) 2.097 2.631 ( 1.662 -0.881 0.927) 2.097 2.721 ( -1.599 -1.129 0.243) 1.973 2.721 ( 1.599 -1.129 -0.243) 1.973 2.776 ( -0.720 -0.094 -1.741) 1.887 2.776 ( 0.720 -0.094 1.741) 1.887 2.847 ( -1.056 -2.170 -0.806) 2.544 2.847 ( 1.056 -2.170 0.806) 2.544 2.915 ( 1.254 0.035 -1.172) 1.717 2.915 ( -1.254 0.035 1.172) 1.717 3.004 ( -2.661 -1.928 -1.160) 3.485 3.004 ( 2.661 -1.928 1.160) 3.485 3.080 ( -0.436 -0.485 -0.411) 0.771 3.080 ( 0.436 -0.485 0.411) 0.771 3.146 ( -1.437 -0.279 -1.897) 2.397 3.146 ( 1.437 -0.279 1.897) 2.397 3.197 ( -4.360 -1.815 1.396) 4.925 3.197 ( 4.360 -1.815 -1.396) 4.925 3.237 ( -2.249 -2.605 -1.804) 3.886 3.237 ( 2.249 -2.605 1.804) 3.886 3.329 ( 0.368 -0.261 -1.932) 1.984 3.329 ( -0.368 -0.261 1.932) 1.984 3.434 ( 1.128 -0.408 -1.288) 1.760 3.434 ( -1.128 -0.408 1.288) 1.760 3.479 ( -0.153 0.564 -1.051) 1.203 3.479 ( 0.153 0.564 1.051) 1.203 3.594 ( -1.715 -0.715 -0.980) 2.101 3.594 ( 1.715 -0.715 0.980) 2.101 3.634 ( -1.918 -1.482 -1.085) 2.656 3.634 ( 1.918 -1.482 1.085) 2.656 3.694 ( -1.056 -0.315 -1.715) 2.039 3.694 ( 1.056 -0.315 1.715) 2.039 3.711 ( -0.157 -0.074 -2.825) 2.830 3.711 ( 0.157 -0.074 2.825) 2.830 3.789 ( -0.158 -0.737 -1.081) 1.317 3.789 ( 0.158 -0.737 1.081) 1.317 3.871 ( -0.178 -0.202 -2.589) 2.603 3.871 ( 0.178 -0.202 2.589) 2.603 3.886 ( -1.279 0.762 -1.869) 2.390 3.886 ( 1.279 0.762 1.869) 2.390 3.924 ( -2.250 1.325 -4.453) 5.162 3.924 ( 2.250 1.325 4.453) 5.162 4.018 ( -0.451 1.727 -1.995) 2.677 4.018 ( 0.451 1.727 1.995) 2.677 4.110 ( 0.070 0.013 -1.173) 1.175 4.110 ( -0.070 0.013 1.173) 1.175 4.144 ( -1.652 0.698 -2.122) 2.779 4.144 ( 1.652 0.698 2.122) 2.779 4.265 ( -0.283 -0.695 -0.929) 1.194 4.265 ( 0.283 -0.695 0.929) 1.194 4.322 ( -0.392 0.548 -2.961) 3.037 4.322 ( 0.392 0.548 2.961) 3.037 4.397 ( 0.810 -0.018 -0.569) 0.990 4.397 ( -0.810 -0.018 0.569) 0.990 4.443 ( -0.443 -0.406 -1.280) 1.414 4.443 ( 0.443 -0.406 1.280) 1.414 4.491 ( -1.091 -0.470 -2.312) 2.599 4.491 ( 1.091 -0.470 2.312) 2.599 4.579 ( -0.485 -0.839 -1.055) 1.432 4.579 ( 0.485 -0.839 1.055) 1.432 4.617 ( -0.320 -0.793 -0.846) 1.203 4.617 ( 0.320 -0.793 0.846) 1.203 4.706 ( 0.138 -0.364 -1.746) 1.789 4.706 ( -0.138 -0.364 1.746) 1.789 4.839 ( 1.250 0.313 -2.998) 3.263 4.839 ( -1.250 0.313 2.998) 3.263 4.896 ( 0.017 -0.526 -1.561) 1.647 4.896 ( -0.017 -0.526 1.561) 1.647 5.055 ( -0.104 1.007 -1.249) 1.608 5.055 ( 0.104 1.007 1.249) 1.608 5.121 ( -0.383 -1.391 0.038) 1.443 5.121 ( 0.383 -1.391 -0.038) 1.443 5.231 ( 0.643 1.888 -1.828) 2.706 5.231 ( -0.643 1.888 1.828) 2.706 5.256 ( 0.123 3.070 -1.107) 3.266 5.256 ( -0.123 3.070 1.107) 3.266 6.756 ( -0.560 0.315 -2.890) 2.960 6.756 ( 0.560 0.315 2.890) 2.960 6.866 ( 0.547 -0.401 -0.539) 0.866 6.866 ( -0.547 -0.401 0.539) 0.866 6.909 ( -0.136 0.180 -3.410) 3.418 6.909 ( 0.136 0.180 3.410) 3.418 6.967 ( -1.644 0.410 -0.478) 1.760 6.967 ( 1.644 0.410 0.478) 1.760 7.238 ( -1.173 -2.652 -3.702) 4.703 7.238 ( 1.173 -2.652 3.702) 4.703 7.304 ( -0.283 0.128 -3.899) 3.912 7.304 ( 0.283 0.128 3.899) 3.912 7.488 ( -0.031 -0.401 -0.360) 0.540 7.488 ( 0.031 -0.401 0.360) 0.540 7.738 ( -0.242 -0.003 -1.021) 1.049 7.738 ( 0.242 -0.003 1.021) 1.049 8.114 ( -0.481 -0.269 -1.674) 1.762 8.114 ( 0.481 -0.269 1.674) 1.762 8.244 ( 3.650 -0.805 -7.577) 8.448 8.244 ( -3.650 -0.805 7.577) 8.448 8.590 ( 1.771 -1.633 -5.121) 5.659 8.590 ( -1.771 -1.633 5.121) 5.659 8.634 ( -0.414 -0.080 -2.114) 2.156 8.634 ( 0.414 -0.080 2.114) 2.156 8.951 ( 0.965 0.477 -0.716) 1.293 8.951 ( -0.965 0.477 0.716) 1.293 9.008 ( -2.961 -0.119 -0.128) 2.966 9.008 ( 2.961 -0.119 0.128) 2.966 9.460 ( -0.943 1.511 -0.660) 1.900 9.460 ( 0.943 1.511 0.660) 1.900 9.553 ( -0.405 -0.361 -1.126) 1.249 9.553 ( 0.405 -0.361 1.126) 1.249 9.938 ( 0.401 0.610 -3.361) 3.440 9.938 ( -0.401 0.610 3.361) 3.440 9.993 ( 0.440 1.368 -0.896) 1.694 9.993 ( -0.440 1.368 0.896) 1.694 ======================= Grid point 71 (33/40) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.588 5.356 -6.618) 8.534 0.660 ( 0.355 6.895 -11.584) 13.486 0.779 ( -0.346 4.475 7.941) 9.122 0.870 ( -0.298 3.763 6.755) 7.738 0.907 ( -2.608 5.920 2.141) 6.814 0.949 ( -5.374 3.383 -3.656) 7.327 1.112 ( -2.951 -0.165 -2.817) 4.083 1.144 ( 4.260 1.618 3.080) 5.501 1.206 ( -3.617 2.234 0.682) 4.306 1.265 ( 0.905 0.831 3.083) 3.318 1.297 ( 0.753 1.966 -2.607) 3.351 1.382 ( 3.258 5.795 -2.583) 7.132 1.491 ( 1.013 1.678 -13.494) 13.636 1.594 ( -6.007 -1.421 11.363) 12.931 1.649 ( 3.347 -1.543 -3.180) 4.868 1.677 ( 1.219 -0.942 -4.350) 4.615 1.741 ( -2.480 0.597 6.605) 7.080 1.801 ( 2.858 0.404 7.983) 8.489 1.823 ( 0.589 0.897 3.632) 3.787 1.863 ( -3.274 -0.554 1.747) 3.752 1.931 ( 2.501 0.756 -4.383) 5.102 1.977 ( 0.005 1.708 -3.281) 3.700 2.029 ( 4.826 0.147 -3.387) 5.898 2.060 ( -0.350 1.105 4.933) 5.067 2.118 ( 2.735 0.019 2.569) 3.752 2.189 ( 2.251 0.787 6.791) 7.198 2.276 ( 1.172 -0.924 -2.380) 2.809 2.335 ( 0.049 -0.291 0.332) 0.444 2.364 ( 0.517 -0.532 -0.487) 0.887 2.396 ( 0.515 -1.024 -3.970) 4.132 2.439 ( -0.460 0.588 0.843) 1.126 2.464 ( -0.752 0.095 0.934) 1.203 2.552 ( -2.337 -1.926 -2.506) 3.931 2.607 ( -2.633 -0.423 0.016) 2.667 2.664 ( -3.329 -0.260 -1.390) 3.617 2.691 ( -4.020 -0.260 -3.453) 5.306 2.762 ( 0.260 -0.554 2.118) 2.205 2.797 ( -0.082 -1.573 0.528) 1.661 2.824 ( 0.559 -2.534 -1.212) 2.864 2.871 ( -0.955 -1.112 -2.252) 2.687 2.917 ( 0.505 1.860 0.824) 2.096 2.936 ( 1.277 -0.717 0.145) 1.471 2.951 ( -0.573 -1.397 -0.252) 1.531 3.018 ( 0.064 -1.545 -2.161) 2.657 3.043 ( -4.260 -0.134 0.318) 4.274 3.080 ( -2.420 2.201 0.584) 3.322 3.114 ( 0.520 -1.813 1.531) 2.429 3.141 ( -1.630 0.104 0.281) 1.657 3.196 ( 2.001 -2.887 -1.024) 3.659 3.219 ( 1.409 -4.475 1.405) 4.897 3.256 ( 1.178 -3.304 -3.679) 5.083 3.295 ( -1.285 0.928 0.723) 1.742 3.325 ( 2.111 -1.286 3.616) 4.380 3.341 ( 3.823 -1.110 0.516) 4.014 3.448 ( -0.380 -1.238 -1.203) 1.768 3.455 ( 1.408 -0.470 0.574) 1.591 3.477 ( 1.283 1.452 0.114) 1.941 3.508 ( 0.775 -0.502 2.917) 3.060 3.567 ( -1.137 -1.462 -0.650) 1.963 3.603 ( -0.522 -3.217 -1.066) 3.429 3.638 ( 1.391 0.272 2.812) 3.148 3.646 ( -1.900 0.195 2.222) 2.930 3.665 ( -0.368 -1.647 1.106) 2.018 3.694 ( 0.757 0.385 -3.834) 3.927 3.729 ( -0.867 0.560 0.685) 1.238 3.748 ( 1.587 -0.271 0.818) 1.806 3.779 ( 1.671 -0.265 -0.480) 1.759 3.802 ( 0.731 -0.180 0.046) 0.755 3.826 ( -1.963 0.985 -3.098) 3.798 3.843 ( -0.846 0.045 -3.678) 3.775 3.855 ( -1.207 1.337 -0.546) 1.882 3.901 ( 0.619 0.671 -4.025) 4.128 3.932 ( 2.614 0.033 -0.240) 2.626 3.952 ( -2.255 1.276 0.642) 2.669 3.998 ( -0.421 2.190 1.656) 2.778 4.034 ( 1.229 0.984 1.925) 2.487 4.082 ( -1.703 1.139 3.997) 4.492 4.133 ( 1.036 -0.083 0.285) 1.078 4.146 ( 1.347 0.620 0.118) 1.488 4.183 ( -0.498 0.688 0.536) 1.005 4.223 ( -1.535 -1.531 -2.762) 3.511 4.244 ( -0.434 -0.609 -3.323) 3.406 4.317 ( -0.580 0.632 1.133) 1.421 4.342 ( 0.330 -0.508 -1.089) 1.246 4.363 ( -0.552 0.028 0.525) 0.763 4.413 ( 1.099 1.159 0.669) 1.731 4.447 ( -0.371 -1.680 -1.495) 2.280 4.459 ( 1.357 -1.154 0.124) 1.786 4.489 ( 1.078 0.353 1.424) 1.821 4.521 ( 0.791 -0.144 -0.126) 0.814 4.559 ( -0.984 0.101 -1.231) 1.579 4.585 ( -0.953 -1.153 0.590) 1.608 4.622 ( 1.111 0.166 1.975) 2.272 4.636 ( 1.049 -1.039 0.429) 1.538 4.692 ( -0.351 -0.857 -0.803) 1.226 4.714 ( -0.301 -0.787 -0.271) 0.885 4.832 ( -0.806 -0.026 2.515) 2.641 4.842 ( 0.357 0.452 -1.742) 1.835 4.885 ( 0.080 -0.259 -0.364) 0.454 4.906 ( -0.000 -0.722 -0.119) 0.732 5.043 ( -0.085 1.206 -1.358) 1.818 5.055 ( -0.860 0.665 1.291) 1.688 5.127 ( 0.696 -1.246 0.624) 1.558 5.136 ( 0.634 -1.360 0.296) 1.529 5.221 ( -0.920 1.849 1.288) 2.434 5.221 ( 0.081 1.622 -2.168) 2.708 5.264 ( 0.559 2.595 0.451) 2.692 5.270 ( 0.278 3.029 1.052) 3.219 6.736 ( 0.456 0.105 -2.460) 2.504 6.771 ( -0.815 0.076 0.707) 1.081 6.856 ( 0.021 -0.437 2.849) 2.882 6.882 ( 0.280 0.342 1.926) 1.976 6.906 ( 0.931 0.245 -1.912) 2.141 6.928 ( -0.806 0.222 -1.030) 1.327 6.959 ( 1.726 -0.943 2.028) 2.825 7.020 ( 3.157 0.607 1.204) 3.432 7.153 ( -4.014 -2.725 -2.905) 5.655 7.239 ( -3.437 0.554 -2.307) 4.176 7.286 ( 0.899 -0.313 0.196) 0.973 7.319 ( -0.854 -0.446 3.077) 3.224 7.488 ( 0.910 -1.037 -0.752) 1.571 7.502 ( 0.563 -0.470 -0.232) 0.769 7.737 ( 0.339 -0.685 0.648) 1.002 7.754 ( 0.200 -0.157 1.183) 1.210 8.089 ( -0.118 -0.247 -2.498) 2.513 8.117 ( -1.437 -0.595 0.736) 1.721 8.236 ( -0.644 -0.377 6.831) 6.872 8.277 ( 2.543 -0.607 -4.887) 5.542 8.539 ( -2.766 -0.585 1.023) 3.007 8.563 ( -2.321 -0.228 -2.131) 3.159 8.621 ( -0.995 0.344 2.723) 2.920 8.657 ( 0.501 -0.410 -2.052) 2.151 8.934 ( 0.108 0.373 -0.283) 0.480 8.951 ( -1.297 0.600 -0.141) 1.436 9.033 ( 4.395 -1.836 0.720) 4.817 9.073 ( 2.530 -1.636 0.406) 3.040 9.451 ( 0.406 1.103 -0.147) 1.184 9.484 ( 0.698 1.260 -0.576) 1.551 9.534 ( -0.649 0.287 0.213) 0.741 9.555 ( -0.779 -0.299 0.935) 1.253 9.932 ( 0.670 0.752 -2.035) 2.270 9.952 ( -0.388 0.640 2.478) 2.589 9.975 ( -0.899 1.411 1.086) 1.995 9.999 ( 0.083 1.481 -1.277) 1.957 ======================= Grid point 72 (34/40) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -0.174 5.790 -6.040) 8.369 0.625 ( 0.174 5.790 6.040) 8.369 0.787 ( 1.897 5.646 -2.614) 6.504 0.787 ( -1.897 5.646 2.614) 6.504 0.929 ( -1.084 2.922 -6.381) 7.101 0.929 ( 1.084 2.922 6.381) 7.101 1.100 ( -3.534 2.999 -2.363) 5.202 1.100 ( 3.534 2.999 2.363) 5.202 1.234 ( -1.900 1.644 -4.191) 4.886 1.234 ( 1.900 1.644 4.191) 4.886 1.364 ( -1.883 1.768 -4.377) 5.082 1.364 ( 1.883 1.768 4.377) 5.082 1.518 ( 7.678 0.972 -10.563) 13.095 1.518 ( -7.678 0.972 10.563) 13.095 1.685 ( 3.945 -1.088 -12.811) 13.449 1.685 ( -3.945 -1.088 12.811) 13.449 1.758 ( -0.500 -0.288 -5.267) 5.299 1.758 ( 0.500 -0.288 5.267) 5.299 1.868 ( -0.447 0.590 -0.164) 0.758 1.868 ( 0.447 0.590 0.164) 0.758 1.949 ( 0.187 1.545 -5.442) 5.660 1.949 ( -0.187 1.545 5.442) 5.660 2.072 ( 1.704 0.644 -5.693) 5.977 2.072 ( -1.704 0.644 5.693) 5.977 2.212 ( -2.651 -1.554 -3.752) 4.850 2.212 ( 2.651 -1.554 3.752) 4.850 2.311 ( -1.965 -0.422 -4.059) 4.530 2.311 ( 1.965 -0.422 4.059) 4.530 2.375 ( 2.772 -0.431 -3.414) 4.418 2.375 ( -2.772 -0.431 3.414) 4.418 2.442 ( 1.414 0.820 -6.356) 6.562 2.442 ( -1.414 0.820 6.356) 6.562 2.565 ( -2.399 -1.696 0.742) 3.030 2.565 ( 2.399 -1.696 -0.742) 3.030 2.613 ( -0.206 0.485 -1.998) 2.066 2.613 ( 0.206 0.485 1.998) 2.066 2.791 ( -0.671 -1.164 -3.284) 3.549 2.791 ( 0.671 -1.164 3.284) 3.549 2.827 ( -1.739 -1.903 -1.291) 2.883 2.827 ( 1.739 -1.903 1.291) 2.883 2.935 ( -0.903 0.421 -1.219) 1.574 2.935 ( 0.903 0.421 1.219) 1.574 2.976 ( 0.720 0.559 -1.356) 1.634 2.976 ( -0.720 0.559 1.356) 1.634 3.030 ( 0.483 -0.290 -2.988) 3.041 3.030 ( -0.483 -0.290 2.988) 3.041 3.124 ( 0.216 0.268 -1.382) 1.424 3.124 ( -0.216 0.268 1.382) 1.424 3.226 ( -1.302 -5.365 -0.790) 5.577 3.226 ( 1.302 -5.365 0.790) 5.577 3.270 ( 0.416 -0.721 -3.677) 3.770 3.270 ( -0.416 -0.721 3.677) 3.770 3.385 ( -1.927 -0.755 -2.890) 3.555 3.385 ( 1.927 -0.755 2.890) 3.555 3.448 ( -2.359 -0.869 -4.685) 5.317 3.448 ( 2.359 -0.869 4.685) 5.317 3.528 ( -0.624 -1.383 -0.452) 1.583 3.528 ( 0.624 -1.383 0.452) 1.583 3.548 ( -1.734 -1.403 -3.532) 4.177 3.548 ( 1.734 -1.403 3.532) 4.177 3.657 ( -0.412 -0.745 -0.761) 1.142 3.657 ( 0.412 -0.745 0.761) 1.142 3.688 ( -1.294 -0.031 -3.950) 4.157 3.688 ( 1.294 -0.031 3.950) 4.157 3.725 ( -2.813 1.263 -4.807) 5.711 3.725 ( 2.813 1.263 4.807) 5.711 3.797 ( -1.114 -0.290 -3.912) 4.078 3.797 ( 1.114 -0.290 3.912) 4.078 3.825 ( 0.369 0.922 -1.996) 2.229 3.825 ( -0.369 0.922 1.996) 2.229 3.858 ( -0.937 1.112 -0.964) 1.745 3.858 ( 0.937 1.112 0.964) 1.745 3.946 ( 1.059 0.962 -1.694) 2.217 3.946 ( -1.059 0.962 1.694) 2.217 4.029 ( -2.848 1.447 -1.266) 3.436 4.029 ( 2.848 1.447 1.266) 3.436 4.111 ( -1.720 -0.254 -5.137) 5.424 4.111 ( 1.720 -0.254 5.137) 5.424 4.168 ( 0.041 1.078 -0.850) 1.373 4.168 ( -0.041 1.078 0.850) 1.373 4.213 ( -0.669 -1.303 -0.941) 1.741 4.213 ( 0.669 -1.303 0.941) 1.741 4.325 ( 0.096 0.333 -2.499) 2.523 4.325 ( -0.096 0.333 2.499) 2.523 4.392 ( -1.113 -0.441 -1.932) 2.273 4.392 ( 1.113 -0.441 1.932) 2.273 4.470 ( -0.285 -1.413 -1.483) 2.068 4.470 ( 0.285 -1.413 1.483) 2.068 4.511 ( -0.870 0.810 -1.847) 2.196 4.511 ( 0.870 0.810 1.847) 2.196 4.558 ( -1.270 -0.119 -0.601) 1.410 4.558 ( 1.270 -0.119 0.601) 1.410 4.650 ( -0.069 0.155 -1.449) 1.459 4.650 ( 0.069 0.155 1.449) 1.459 4.693 ( -0.300 -1.886 -1.482) 2.417 4.693 ( 0.300 -1.886 1.482) 2.417 4.836 ( 0.392 0.163 -2.115) 2.157 4.836 ( -0.392 0.163 2.115) 2.157 4.895 ( -0.066 -0.393 -1.334) 1.392 4.895 ( 0.066 -0.393 1.334) 1.392 5.043 ( 0.850 0.930 -1.352) 1.848 5.043 ( -0.850 0.930 1.352) 1.848 5.141 ( -0.161 -1.307 -0.200) 1.332 5.141 ( 0.161 -1.307 0.200) 1.332 5.216 ( 0.803 1.463 -2.552) 3.049 5.216 ( -0.803 1.463 2.552) 3.049 5.274 ( 0.391 2.683 -0.930) 2.866 5.274 ( -0.391 2.683 0.930) 2.866 6.746 ( 1.468 -0.115 -1.250) 1.931 6.746 ( -1.468 -0.115 1.250) 1.931 6.889 ( -1.168 0.141 -0.543) 1.296 6.889 ( 1.168 0.141 0.543) 1.296 6.905 ( -0.124 0.180 -0.037) 0.222 6.905 ( 0.124 0.180 0.037) 0.222 7.028 ( -2.740 -2.274 -2.935) 4.614 7.028 ( 2.740 -2.274 2.935) 4.614 7.138 ( -4.169 1.503 -1.979) 4.853 7.138 ( 4.169 1.503 1.979) 4.853 7.308 ( 0.957 -0.210 -1.027) 1.419 7.308 ( -0.957 -0.210 1.027) 1.419 7.502 ( 0.749 -0.934 -2.081) 2.401 7.502 ( -0.749 -0.934 2.081) 2.401 7.752 ( 0.368 -0.829 -1.698) 1.925 7.752 ( -0.368 -0.829 1.698) 1.925 8.090 ( 1.699 -0.501 -2.409) 2.990 8.090 ( -1.699 -0.501 2.409) 2.990 8.274 ( 0.545 -0.269 -6.186) 6.216 8.274 ( -0.545 -0.269 6.186) 6.216 8.519 ( 1.032 0.380 -4.403) 4.539 8.519 ( -1.032 0.380 4.403) 4.539 8.633 ( -0.042 0.356 -4.517) 4.531 8.633 ( 0.042 0.356 4.517) 4.531 8.939 ( 1.104 0.314 -4.511) 4.655 8.939 ( -1.104 0.314 4.511) 4.655 9.094 ( -0.306 -2.980 -1.432) 3.320 9.094 ( 0.306 -2.980 1.432) 3.320 9.470 ( -0.700 0.847 -1.103) 1.557 9.470 ( 0.700 0.847 1.103) 1.557 9.540 ( -0.218 0.377 -0.403) 0.593 9.540 ( 0.218 0.377 0.403) 0.593 9.941 ( 0.726 0.970 -1.722) 2.106 9.941 ( -0.726 0.970 1.722) 2.106 9.985 ( -0.113 1.345 -2.632) 2.958 9.985 ( 0.113 1.345 2.632) 2.958 ======================= Grid point 75 (35/40) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -2.136 7.092 -3.928) 8.383 0.792 ( 2.136 7.092 3.928) 8.383 0.897 ( -2.251 3.760 -3.758) 5.773 0.897 ( 2.251 3.760 3.758) 5.773 1.072 ( -0.393 2.783 -2.291) 3.626 1.072 ( 0.393 2.783 2.291) 3.626 1.138 ( -1.727 2.808 -3.236) 4.619 1.138 ( 1.727 2.808 3.236) 4.619 1.254 ( 1.404 1.513 -3.110) 3.732 1.254 ( -1.404 1.513 3.110) 3.732 1.440 ( -2.259 4.024 -2.467) 5.233 1.440 ( 2.259 4.024 2.467) 5.233 1.570 ( 3.441 -2.338 -4.336) 6.009 1.570 ( -3.441 -2.338 4.336) 6.009 1.629 ( -1.021 2.280 -11.447) 11.716 1.629 ( 1.021 2.280 11.447) 11.716 1.763 ( 2.453 -0.500 -9.381) 9.709 1.763 ( -2.453 -0.500 9.381) 9.709 1.850 ( -1.687 1.686 -4.791) 5.352 1.850 ( 1.687 1.686 4.791) 5.352 1.965 ( 0.528 0.701 -2.301) 2.463 1.965 ( -0.528 0.701 2.301) 2.463 2.032 ( -0.757 0.397 -3.930) 4.022 2.032 ( 0.757 0.397 3.930) 4.022 2.139 ( 0.010 1.337 -3.654) 3.891 2.139 ( -0.010 1.337 3.654) 3.891 2.305 ( 0.968 -0.260 -1.424) 1.741 2.305 ( -0.968 -0.260 1.424) 1.741 2.352 ( 0.016 0.886 -1.682) 1.901 2.352 ( -0.016 0.886 1.682) 1.901 2.474 ( 1.446 0.670 -4.092) 4.392 2.474 ( -1.446 0.670 4.092) 4.392 2.609 ( -1.999 -1.297 -3.077) 3.891 2.609 ( 1.999 -1.297 3.077) 3.891 2.701 ( -0.592 -0.712 -2.020) 2.222 2.701 ( 0.592 -0.712 2.020) 2.222 2.756 ( -2.293 -1.990 -2.578) 3.982 2.756 ( 2.293 -1.990 2.578) 3.982 2.800 ( -2.017 -2.489 -2.074) 3.816 2.800 ( 2.017 -2.489 2.074) 3.816 2.900 ( -0.705 -1.261 -1.580) 2.141 2.900 ( 0.705 -1.261 1.580) 2.141 2.971 ( 0.418 -1.669 -2.568) 3.091 2.971 ( -0.418 -1.669 2.568) 3.091 3.035 ( 0.465 -3.561 -1.219) 3.793 3.035 ( -0.465 -3.561 1.219) 3.793 3.107 ( -1.087 -2.587 -0.934) 2.957 3.107 ( 1.087 -2.587 0.934) 2.957 3.156 ( 0.840 -1.457 -1.032) 1.973 3.156 ( -0.840 -1.457 1.032) 1.973 3.233 ( 2.391 0.873 -2.754) 3.750 3.233 ( -2.391 0.873 2.754) 3.750 3.321 ( 1.325 -0.186 -1.908) 2.330 3.321 ( -1.325 -0.186 1.908) 2.330 3.432 ( 1.568 0.152 -2.763) 3.181 3.432 ( -1.568 0.152 2.763) 3.181 3.488 ( 1.033 0.498 -1.840) 2.168 3.488 ( -1.033 0.498 1.840) 2.168 3.574 ( -1.622 -1.317 -2.899) 3.573 3.574 ( 1.622 -1.317 2.899) 3.573 3.617 ( -1.446 0.122 -0.580) 1.563 3.617 ( 1.446 0.122 0.580) 1.563 3.685 ( -1.573 -0.799 -1.054) 2.055 3.685 ( 1.573 -0.799 1.054) 2.055 3.717 ( -1.478 0.764 -2.393) 2.915 3.717 ( 1.478 0.764 2.393) 2.915 3.777 ( -1.307 -0.635 -0.564) 1.559 3.777 ( 1.307 -0.635 0.564) 1.559 3.862 ( 0.681 -0.618 -4.608) 4.699 3.862 ( -0.681 -0.618 4.608) 4.699 3.906 ( 1.463 1.152 -1.644) 2.484 3.906 ( -1.463 1.152 1.644) 2.484 3.940 ( -3.480 0.251 -1.803) 3.928 3.940 ( 3.480 0.251 1.803) 3.928 4.036 ( 1.211 -0.097 -1.363) 1.826 4.036 ( -1.211 -0.097 1.363) 1.826 4.121 ( -0.621 1.192 -0.824) 1.576 4.121 ( 0.621 1.192 0.824) 1.576 4.168 ( -2.312 1.549 -0.707) 2.871 4.168 ( 2.312 1.549 0.707) 2.871 4.247 ( -0.224 -0.913 -1.852) 2.077 4.247 ( 0.224 -0.913 1.852) 2.077 4.320 ( -0.598 -1.111 -3.833) 4.035 4.320 ( 0.598 -1.111 3.833) 4.035 4.394 ( -0.755 -0.237 -0.417) 0.894 4.394 ( 0.755 -0.237 0.417) 0.894 4.430 ( -0.133 -0.556 -0.130) 0.586 4.430 ( 0.133 -0.556 0.130) 0.586 4.490 ( -0.992 0.389 -0.081) 1.069 4.490 ( 0.992 0.389 0.081) 1.069 4.561 ( 0.169 -0.828 -0.312) 0.901 4.561 ( -0.169 -0.828 0.312) 0.901 4.610 ( 0.131 0.096 -0.506) 0.532 4.610 ( -0.131 0.096 0.506) 0.532 4.696 ( 0.288 -0.726 -1.785) 1.949 4.696 ( -0.288 -0.726 1.785) 1.949 4.841 ( 1.530 -0.088 -2.656) 3.067 4.841 ( -1.530 -0.088 2.656) 3.067 4.878 ( 0.601 -1.215 -1.661) 2.144 4.878 ( -0.601 -1.215 1.661) 2.144 5.066 ( 0.411 0.072 -1.332) 1.396 5.066 ( -0.411 0.072 1.332) 1.396 5.101 ( -0.115 -0.532 -1.187) 1.305 5.101 ( 0.115 -0.532 1.187) 1.305 5.277 ( 0.159 2.588 -1.308) 2.904 5.277 ( -0.159 2.588 1.308) 2.904 5.322 ( 0.111 3.099 -1.807) 3.589 5.322 ( -0.111 3.099 1.807) 3.589 6.765 ( -0.505 0.648 -2.727) 2.848 6.765 ( 0.505 0.648 2.727) 2.848 6.851 ( -0.336 -1.047 -1.138) 1.582 6.851 ( 0.336 -1.047 1.138) 1.582 6.921 ( 0.204 0.935 -3.070) 3.216 6.921 ( -0.204 0.935 3.070) 3.216 6.975 ( -1.843 0.276 -0.545) 1.942 6.975 ( 1.843 0.276 0.545) 1.942 7.179 ( -1.463 -2.922 -3.384) 4.705 7.179 ( 1.463 -2.922 3.384) 4.705 7.304 ( 0.072 -0.073 -2.496) 2.498 7.304 ( -0.072 -0.073 2.496) 2.498 7.478 ( -0.144 -0.504 -0.371) 0.642 7.478 ( 0.144 -0.504 0.371) 0.642 7.739 ( -0.226 0.112 -1.162) 1.189 7.739 ( 0.226 0.112 1.162) 1.189 8.109 ( 0.069 -0.191 -1.790) 1.801 8.109 ( -0.069 -0.191 1.790) 1.801 8.225 ( 2.337 -0.938 -5.378) 5.938 8.225 ( -2.337 -0.938 5.378) 5.938 8.561 ( 1.781 -1.132 -3.651) 4.217 8.561 ( -1.781 -1.132 3.651) 4.217 8.629 ( -0.575 -0.457 -1.440) 1.617 8.629 ( 0.575 -0.457 1.440) 1.617 8.961 ( 1.212 0.470 -1.021) 1.653 8.961 ( -1.212 0.470 1.021) 1.653 9.007 ( -1.080 -0.004 -0.554) 1.214 9.007 ( 1.080 -0.004 0.554) 1.214 9.488 ( -0.166 1.093 -1.272) 1.685 9.488 ( 0.166 1.093 1.272) 1.685 9.545 ( 0.130 -0.408 -0.945) 1.038 9.545 ( -0.130 -0.408 0.945) 1.038 9.956 ( -0.053 1.078 -1.575) 1.909 9.956 ( 0.053 1.078 1.575) 1.909 10.022 ( -0.507 1.338 -0.702) 1.594 10.022 ( 0.507 1.338 0.702) 1.594 ======================= Grid point 77 (36/40) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -1.169 6.192 -3.803) 7.360 0.811 ( -1.301 7.160 -5.567) 9.162 0.880 ( 0.910 4.761 5.130) 7.058 0.946 ( -0.257 2.080 1.895) 2.826 0.996 ( -3.874 3.139 -0.241) 4.992 1.049 ( -0.743 7.338 1.918) 7.621 1.156 ( -0.081 4.324 -0.280) 4.334 1.182 ( 3.206 1.507 2.478) 4.323 1.251 ( -1.786 1.986 -0.665) 2.753 1.294 ( 1.994 2.101 6.956) 7.535 1.346 ( -2.511 2.434 -4.335) 5.569 1.492 ( -1.339 3.566 0.580) 3.853 1.537 ( 0.343 2.457 -9.869) 10.176 1.551 ( -0.843 -1.440 2.303) 2.844 1.617 ( 2.189 -1.356 1.805) 3.144 1.684 ( 0.007 1.261 -1.287) 1.802 1.743 ( -1.036 -0.359 3.431) 3.602 1.769 ( -0.706 -3.326 -1.576) 3.748 1.831 ( 1.849 1.388 4.089) 4.697 1.905 ( -2.164 3.009 2.886) 4.697 1.942 ( 2.911 0.263 -1.514) 3.292 2.008 ( 0.333 1.402 -2.492) 2.879 2.025 ( 3.436 -0.590 -2.249) 4.149 2.082 ( 0.132 0.596 4.858) 4.896 2.135 ( 1.330 1.657 1.857) 2.822 2.207 ( 3.233 0.381 4.469) 5.530 2.270 ( -2.066 1.059 -2.112) 3.139 2.321 ( 3.326 -0.510 -4.249) 5.420 2.354 ( 0.102 -0.798 -1.142) 1.397 2.378 ( -0.163 0.625 2.791) 2.864 2.457 ( -1.816 0.992 3.645) 4.191 2.467 ( -0.226 -0.257 -3.366) 3.384 2.524 ( -2.840 -0.704 -2.038) 3.566 2.595 ( -2.942 -0.500 0.698) 3.064 2.663 ( -1.812 -1.078 -1.504) 2.590 2.686 ( -2.125 0.632 -1.562) 2.712 2.740 ( 0.406 -2.970 -1.850) 3.523 2.746 ( 0.175 -2.114 -0.197) 2.131 2.779 ( -1.485 -1.911 -0.016) 2.420 2.839 ( -0.355 -1.147 -0.618) 1.350 2.897 ( 0.984 -2.768 1.003) 3.104 2.941 ( 1.474 -0.393 1.390) 2.064 2.948 ( 0.505 0.467 0.022) 0.688 2.993 ( -0.902 -0.803 -3.092) 3.319 3.010 ( 0.395 -4.345 2.183) 4.878 3.055 ( 0.024 -1.413 1.234) 1.876 3.084 ( 0.281 -6.796 -0.160) 6.804 3.110 ( -1.920 -2.030 -0.711) 2.883 3.131 ( -1.023 -1.218 -1.983) 2.542 3.145 ( -2.291 0.752 1.510) 2.845 3.232 ( 1.785 -1.429 -0.173) 2.293 3.285 ( 2.638 -0.012 1.926) 3.266 3.317 ( 1.358 -0.598 -0.184) 1.495 3.341 ( 0.125 0.963 -0.584) 1.133 3.393 ( -1.136 -2.467 -0.115) 2.718 3.468 ( 0.376 1.027 1.410) 1.784 3.487 ( 0.870 -2.394 0.553) 2.607 3.503 ( 0.426 0.821 0.974) 1.343 3.537 ( -0.638 0.151 -1.442) 1.584 3.567 ( -1.034 -0.381 -1.223) 1.646 3.634 ( -1.294 -1.113 -0.869) 1.915 3.647 ( 1.487 0.158 2.690) 3.078 3.656 ( -0.613 0.159 3.275) 3.336 3.705 ( 1.167 0.772 -2.488) 2.854 3.728 ( 1.748 -1.353 1.265) 2.547 3.743 ( -0.862 0.470 -0.589) 1.145 3.782 ( 3.250 0.592 1.627) 3.683 3.801 ( 1.097 0.106 0.089) 1.106 3.838 ( -0.315 0.073 -3.499) 3.514 3.846 ( -1.597 0.105 -2.974) 3.377 3.875 ( -1.768 0.592 0.383) 1.903 3.921 ( 1.516 1.806 -1.524) 2.808 3.932 ( 2.418 -0.349 -2.357) 3.395 3.974 ( -3.045 0.761 1.109) 3.329 4.025 ( 0.630 0.334 1.836) 1.970 4.035 ( 1.104 -0.892 1.468) 2.042 4.114 ( -2.703 1.417 1.396) 3.356 4.135 ( 0.900 0.653 -0.487) 1.214 4.155 ( 0.723 0.077 0.153) 0.743 4.194 ( -1.287 -0.130 -0.241) 1.316 4.210 ( -0.267 0.821 -0.476) 0.985 4.232 ( -1.028 -0.196 -0.647) 1.231 4.311 ( 1.475 -1.838 -2.300) 3.293 4.337 ( -1.273 0.876 2.347) 2.810 4.372 ( -0.292 0.049 -1.197) 1.233 4.404 ( 0.061 -1.581 0.023) 1.582 4.427 ( -0.252 -0.276 -0.044) 0.376 4.436 ( 1.046 -1.026 -0.938) 1.740 4.502 ( 1.140 0.832 1.415) 1.998 4.517 ( 1.405 -0.100 0.051) 1.409 4.555 ( -0.851 -0.574 0.161) 1.039 4.566 ( 0.232 -0.407 0.062) 0.473 4.614 ( 0.965 -0.747 0.541) 1.335 4.628 ( 0.845 0.175 1.710) 1.915 4.683 ( -0.392 -0.246 -1.624) 1.689 4.693 ( -0.897 -1.076 -0.506) 1.489 4.829 ( -1.021 -0.246 2.980) 3.160 4.847 ( 0.470 0.046 -2.314) 2.362 4.869 ( -0.410 -1.281 0.798) 1.564 4.883 ( 0.251 -1.399 -1.270) 1.906 5.063 ( 0.048 0.487 -0.971) 1.087 5.067 ( -0.364 0.588 1.110) 1.307 5.100 ( 0.670 -1.090 -0.243) 1.303 5.114 ( 0.146 -0.826 1.025) 1.324 5.260 ( -0.645 2.475 -0.472) 2.601 5.271 ( -0.596 2.452 -1.090) 2.749 5.324 ( 0.533 3.033 -0.200) 3.086 5.333 ( -0.184 2.918 1.703) 3.383 6.740 ( -0.084 0.360 -1.905) 1.941 6.771 ( -1.333 -0.165 0.086) 1.346 6.849 ( 0.992 -0.127 2.864) 3.033 6.885 ( 0.919 -0.312 1.703) 1.960 6.912 ( 0.694 0.424 -2.189) 2.336 6.933 ( -0.431 0.236 -1.603) 1.677 6.949 ( -0.107 0.025 1.723) 1.726 7.015 ( 0.628 -1.290 1.244) 1.899 7.119 ( -0.737 -0.326 -1.349) 1.571 7.223 ( -0.236 -1.978 -0.239) 2.006 7.287 ( 0.296 0.413 -1.711) 1.785 7.311 ( -0.384 -0.334 1.327) 1.421 7.468 ( 0.128 -0.790 -0.310) 0.858 7.487 ( -0.173 -0.916 0.698) 1.165 7.728 ( -0.150 -0.180 -0.014) 0.235 7.747 ( -0.265 -0.490 0.233) 0.604 8.084 ( -0.542 -0.135 -1.499) 1.600 8.103 ( -1.543 -0.770 0.291) 1.749 8.231 ( 1.018 -0.066 3.232) 3.389 8.262 ( 2.073 -0.829 -2.028) 3.016 8.532 ( -1.486 -0.142 0.702) 1.649 8.552 ( -0.767 -0.707 -2.288) 2.514 8.626 ( 0.183 0.210 1.210) 1.242 8.655 ( 0.554 0.041 0.919) 1.074 8.940 ( -1.174 0.145 1.171) 1.664 8.963 ( 0.001 0.334 -3.632) 3.647 9.001 ( 1.535 -0.997 1.121) 2.146 9.040 ( 0.829 -1.455 0.238) 1.691 9.476 ( 0.108 1.226 -0.095) 1.234 9.504 ( 0.217 0.640 -0.959) 1.173 9.539 ( -0.197 0.092 0.775) 0.805 9.546 ( -0.388 -0.528 0.851) 1.074 9.952 ( 0.215 1.119 -0.029) 1.140 9.968 ( 0.069 0.855 0.981) 1.304 10.008 ( -0.349 1.703 -0.127) 1.743 10.028 ( -0.218 1.262 -0.053) 1.282 ======================= Grid point 78 (37/40) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.517 4.319 -5.062) 6.674 0.736 ( 0.517 4.319 5.062) 6.674 0.906 ( -0.827 5.969 -2.265) 6.438 0.906 ( 0.827 5.969 2.265) 6.438 1.031 ( 0.213 6.648 -7.526) 10.044 1.031 ( -0.213 6.648 7.526) 10.044 1.176 ( -3.007 4.166 -2.472) 5.702 1.176 ( 3.007 4.166 2.472) 5.702 1.265 ( -2.232 1.013 -4.863) 5.446 1.265 ( 2.232 1.013 4.863) 5.446 1.407 ( -3.506 2.333 -5.206) 6.696 1.407 ( 3.506 2.333 5.206) 6.696 1.537 ( 2.456 0.922 -5.706) 6.280 1.537 ( -2.456 0.922 5.706) 6.280 1.677 ( 2.583 -0.316 -11.981) 12.261 1.677 ( -2.583 -0.316 11.981) 12.261 1.731 ( 1.577 -1.827 -8.742) 9.070 1.731 ( -1.577 -1.827 8.742) 9.070 1.886 ( -0.131 1.244 -3.486) 3.703 1.886 ( 0.131 1.244 3.486) 3.703 1.982 ( -0.056 1.496 -2.775) 3.153 1.982 ( 0.056 1.496 2.775) 3.153 2.084 ( 2.601 0.040 -4.089) 4.846 2.084 ( -2.601 0.040 4.089) 4.846 2.194 ( -2.889 0.144 -4.173) 5.078 2.194 ( 2.889 0.144 4.173) 5.078 2.301 ( -2.838 -0.130 -5.346) 6.054 2.301 ( 2.838 -0.130 5.346) 6.054 2.367 ( 2.969 -0.203 -4.948) 5.773 2.367 ( -2.969 -0.203 4.948) 5.773 2.446 ( 1.398 -0.170 -4.199) 4.429 2.446 ( -1.398 -0.170 4.199) 4.429 2.546 ( -2.496 -0.149 -1.859) 3.116 2.546 ( 2.496 -0.149 1.859) 3.116 2.635 ( -0.866 1.329 0.166) 1.595 2.635 ( 0.866 1.329 -0.166) 1.595 2.743 ( 0.492 -3.076 -2.143) 3.781 2.743 ( -0.492 -3.076 2.143) 3.781 2.791 ( -1.196 -1.822 -0.312) 2.201 2.791 ( 1.196 -1.822 0.312) 2.201 2.934 ( -1.465 -0.410 -0.907) 1.771 2.934 ( 1.465 -0.410 0.907) 1.771 2.966 ( -0.532 -1.563 -1.516) 2.242 2.966 ( 0.532 -1.563 1.516) 2.242 3.048 ( -0.574 0.838 -2.434) 2.638 3.048 ( 0.574 0.838 2.434) 2.638 3.082 ( -1.028 -4.381 -1.416) 4.717 3.082 ( 1.028 -4.381 1.416) 4.717 3.114 ( 0.669 -3.468 -2.231) 4.178 3.114 ( -0.669 -3.468 2.231) 4.178 3.281 ( -0.325 0.504 -2.304) 2.381 3.281 ( 0.325 0.504 2.304) 2.381 3.339 ( -1.230 -1.748 -2.713) 3.454 3.339 ( 1.230 -1.748 2.713) 3.454 3.436 ( -4.323 -1.806 -3.433) 5.808 3.436 ( 4.323 -1.806 3.433) 5.808 3.496 ( -0.900 -0.214 -1.968) 2.175 3.496 ( 0.900 -0.214 1.968) 2.175 3.549 ( -0.176 0.520 -0.893) 1.049 3.549 ( 0.176 0.520 0.893) 1.049 3.636 ( -1.433 -0.784 -1.184) 2.017 3.636 ( 1.433 -0.784 1.184) 2.017 3.687 ( -0.824 -0.371 -3.733) 3.841 3.687 ( 0.824 -0.371 3.733) 3.841 3.757 ( -1.789 1.432 -3.135) 3.883 3.757 ( 1.789 1.432 3.135) 3.883 3.796 ( -0.751 0.383 -5.028) 5.098 3.796 ( 0.751 0.383 5.028) 5.098 3.838 ( -0.135 0.272 -1.064) 1.107 3.838 ( 0.135 0.272 1.064) 1.107 3.881 ( -1.942 1.193 -1.502) 2.730 3.881 ( 1.942 1.193 1.502) 2.730 3.960 ( 0.755 0.526 -2.802) 2.949 3.960 ( -0.755 0.526 2.802) 2.949 4.048 ( -2.094 -0.110 0.070) 2.098 4.048 ( 2.094 -0.110 -0.070) 2.098 4.102 ( -2.152 -0.455 -1.968) 2.951 4.102 ( 2.152 -0.455 1.968) 2.951 4.173 ( -0.410 -0.494 -0.513) 0.822 4.173 ( 0.410 -0.494 0.513) 0.822 4.217 ( -0.055 1.511 -0.324) 1.547 4.217 ( 0.055 1.511 0.324) 1.547 4.329 ( 0.964 -0.020 -2.993) 3.144 4.329 ( -0.964 -0.020 2.993) 3.144 4.376 ( -0.930 -0.861 -1.274) 1.797 4.376 ( 0.930 -0.861 1.274) 1.797 4.441 ( 0.087 -1.354 -1.826) 2.275 4.441 ( -0.087 -1.354 1.826) 2.275 4.526 ( -0.427 0.686 -0.610) 1.012 4.526 ( 0.427 0.686 0.610) 1.012 4.555 ( -0.905 -0.162 -0.866) 1.263 4.555 ( 0.905 -0.162 0.866) 1.263 4.652 ( -2.001 -0.468 -0.554) 2.128 4.652 ( 2.001 -0.468 0.554) 2.128 4.660 ( -0.585 -0.791 -2.931) 3.092 4.660 ( 0.585 -0.791 2.931) 3.092 4.837 ( 0.106 -0.139 -2.509) 2.515 4.837 ( -0.106 -0.139 2.509) 2.515 4.874 ( 0.153 -1.496 -2.114) 2.594 4.874 ( -0.153 -1.496 2.114) 2.594 5.063 ( 0.526 0.908 -1.160) 1.564 5.063 ( -0.526 0.908 1.160) 1.564 5.114 ( 0.567 -1.237 -0.810) 1.584 5.114 ( -0.567 -1.237 0.810) 1.584 5.256 ( 0.336 2.297 -1.631) 2.837 5.256 ( -0.336 2.297 1.631) 2.837 5.333 ( 0.570 2.879 -1.125) 3.143 5.333 ( -0.570 2.879 1.125) 3.143 6.744 ( 0.913 -0.123 -0.921) 1.302 6.744 ( -0.913 -0.123 0.921) 1.302 6.893 ( -1.310 0.251 -1.587) 2.073 6.893 ( 1.310 0.251 1.587) 2.073 6.909 ( 0.086 0.136 -1.075) 1.087 6.909 ( -0.086 0.136 1.075) 1.087 6.985 ( -1.228 -1.831 -2.036) 3.001 6.985 ( 1.228 -1.831 2.036) 3.001 7.164 ( -3.549 1.022 -1.950) 4.176 7.164 ( 3.549 1.022 1.950) 4.176 7.303 ( 0.386 -0.267 -1.132) 1.225 7.303 ( -0.386 -0.267 1.132) 1.225 7.479 ( 0.961 -1.261 -1.705) 2.328 7.479 ( -0.961 -1.261 1.705) 2.328 7.735 ( 0.178 -0.734 -1.583) 1.754 7.735 ( -0.178 -0.734 1.583) 1.754 8.079 ( 0.939 -0.448 -1.297) 1.663 8.079 ( -0.939 -0.448 1.297) 1.663 8.268 ( 0.453 -0.283 -3.784) 3.822 8.268 ( -0.453 -0.283 3.784) 3.822 8.525 ( 0.324 0.206 -2.199) 2.232 8.525 ( -0.324 0.206 2.199) 2.232 8.646 ( -0.380 0.896 -2.393) 2.583 8.646 ( 0.380 0.896 2.393) 2.583 8.942 ( 0.392 -0.191 -4.297) 4.319 8.942 ( -0.392 -0.191 4.297) 4.319 9.037 ( -0.394 -2.321 -1.300) 2.689 9.037 ( 0.394 -2.321 1.300) 2.689 9.489 ( -0.144 0.949 -1.469) 1.755 9.489 ( 0.144 0.949 1.469) 1.755 9.543 ( 0.289 -0.162 -0.954) 1.010 9.543 ( -0.289 -0.162 0.954) 1.010 9.963 ( -0.105 1.029 -1.344) 1.696 9.963 ( 0.105 1.029 1.344) 1.696 10.015 ( -0.456 1.504 -1.183) 1.967 10.015 ( 0.456 1.504 1.183) 1.967 ======================= Grid point 81 (38/40) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -1.406 1.631 -1.343) 2.538 0.898 ( 1.406 1.631 1.343) 2.538 0.953 ( -2.004 3.806 -2.355) 4.904 0.953 ( 2.004 3.806 2.355) 4.904 1.076 ( -1.875 -1.750 -3.491) 4.332 1.076 ( 1.875 -1.750 3.491) 4.332 1.228 ( -0.030 4.489 -0.888) 4.577 1.228 ( 0.030 4.489 0.888) 4.577 1.275 ( 1.822 -0.035 -3.552) 3.992 1.275 ( -1.822 -0.035 3.552) 3.992 1.459 ( -2.093 -0.902 -1.278) 2.613 1.459 ( 2.093 -0.902 1.278) 2.613 1.553 ( 0.954 0.096 -1.796) 2.036 1.553 ( -0.954 0.096 1.796) 2.036 1.670 ( -0.772 1.148 -4.399) 4.611 1.670 ( 0.772 1.148 4.399) 4.611 1.758 ( 1.128 0.278 -4.014) 4.179 1.758 ( -1.128 0.278 4.014) 4.179 1.885 ( -1.132 1.302 -2.874) 3.352 1.885 ( 1.132 1.302 2.874) 3.352 1.965 ( -0.123 -0.353 -1.877) 1.914 1.965 ( 0.123 -0.353 1.877) 1.914 2.034 ( -0.240 -0.046 -1.448) 1.469 2.034 ( 0.240 -0.046 1.448) 1.469 2.156 ( 0.207 0.312 -1.832) 1.870 2.156 ( -0.207 0.312 1.832) 1.870 2.310 ( -0.738 0.584 -0.602) 1.117 2.310 ( 0.738 0.584 0.602) 1.117 2.404 ( -0.842 3.496 -1.791) 4.017 2.404 ( 0.842 3.496 1.791) 4.017 2.467 ( 0.417 -1.741 -3.105) 3.585 2.467 ( -0.417 -1.741 3.105) 3.585 2.589 ( -0.876 -0.411 -2.096) 2.308 2.589 ( 0.876 -0.411 2.096) 2.308 2.687 ( -1.812 -1.377 -2.092) 3.091 2.687 ( 1.812 -1.377 2.092) 3.091 2.710 ( -3.526 -1.241 -3.533) 5.143 2.710 ( 3.526 -1.241 3.533) 5.143 2.767 ( 0.267 -0.608 -1.274) 1.437 2.767 ( -0.267 -0.608 1.274) 1.437 2.874 ( -2.062 -1.215 -1.570) 2.862 2.874 ( 2.062 -1.215 1.570) 2.862 2.938 ( -2.166 -0.778 -1.268) 2.628 2.938 ( 2.166 -0.778 1.268) 2.628 2.968 ( 0.373 -2.391 -1.059) 2.641 2.968 ( -0.373 -2.391 1.059) 2.641 3.095 ( -1.298 0.533 -1.312) 1.921 3.095 ( 1.298 0.533 1.312) 1.921 3.141 ( 0.636 -0.127 -1.363) 1.510 3.141 ( -0.636 -0.127 1.363) 1.510 3.219 ( -1.154 -1.482 -1.100) 2.176 3.219 ( 1.154 -1.482 1.100) 2.176 3.337 ( -0.809 1.040 -0.829) 1.557 3.337 ( 0.809 1.040 0.829) 1.557 3.440 ( -0.102 0.800 -0.919) 1.223 3.440 ( 0.102 0.800 0.919) 1.223 3.489 ( 0.257 -0.904 -1.252) 1.565 3.489 ( -0.257 -0.904 1.252) 1.565 3.558 ( -0.403 0.100 -1.671) 1.722 3.558 ( 0.403 0.100 1.671) 1.722 3.629 ( -0.714 0.668 -0.467) 1.083 3.629 ( 0.714 0.668 0.467) 1.083 3.665 ( -0.711 -1.022 -0.663) 1.411 3.665 ( 0.711 -1.022 0.663) 1.411 3.736 ( -1.107 0.859 -1.321) 1.926 3.736 ( 1.107 0.859 1.321) 1.926 3.765 ( -0.981 -0.530 -0.812) 1.380 3.765 ( 0.981 -0.530 0.812) 1.380 3.849 ( 0.318 -0.512 -2.038) 2.126 3.849 ( -0.318 -0.512 2.038) 2.126 3.916 ( 1.102 -0.038 -0.738) 1.326 3.916 ( -1.102 -0.038 0.738) 1.326 3.952 ( -1.510 0.827 -0.429) 1.774 3.952 ( 1.510 0.827 0.429) 1.774 4.024 ( 0.385 -0.729 -0.896) 1.218 4.024 ( -0.385 -0.729 0.896) 1.218 4.143 ( -0.306 0.678 -0.436) 0.862 4.143 ( 0.306 0.678 0.436) 0.862 4.197 ( -1.126 0.866 -0.630) 1.554 4.197 ( 1.126 0.866 0.630) 1.554 4.241 ( 0.200 0.817 -2.479) 2.618 4.241 ( -0.200 0.817 2.479) 2.618 4.280 ( -0.632 -2.506 -3.254) 4.155 4.280 ( 0.632 -2.506 3.254) 4.155 4.395 ( -0.487 0.272 -0.493) 0.745 4.395 ( 0.487 0.272 0.493) 0.745 4.421 ( -0.035 -0.402 -0.330) 0.521 4.421 ( 0.035 -0.402 0.330) 0.521 4.499 ( 0.041 0.344 -0.182) 0.391 4.499 ( -0.041 0.344 0.182) 0.391 4.551 ( -0.225 -0.136 -0.059) 0.269 4.551 ( 0.225 -0.136 0.059) 0.269 4.616 ( -0.292 0.317 -0.226) 0.486 4.616 ( 0.292 0.317 0.226) 0.486 4.681 ( 0.302 -0.556 -1.011) 1.192 4.681 ( -0.302 -0.556 1.011) 1.192 4.840 ( 1.084 0.026 -1.268) 1.668 4.840 ( -1.084 0.026 1.268) 1.668 4.855 ( 0.573 -0.829 -1.047) 1.453 4.855 ( -0.573 -0.829 1.047) 1.453 5.064 ( 0.172 -0.132 -0.579) 0.618 5.064 ( -0.172 -0.132 0.579) 0.618 5.096 ( -0.045 -0.100 -0.523) 0.535 5.096 ( 0.045 -0.100 0.523) 0.535 5.319 ( 0.034 1.256 -0.599) 1.392 5.319 ( -0.034 1.256 0.599) 1.392 5.366 ( 0.060 1.146 -0.905) 1.462 5.366 ( -0.060 1.146 0.905) 1.462 6.779 ( -0.288 0.555 -1.579) 1.699 6.779 ( 0.288 0.555 1.579) 1.699 6.831 ( -0.249 -0.732 -1.061) 1.313 6.831 ( 0.249 -0.732 1.061) 1.313 6.939 ( 0.046 0.661 -1.672) 1.799 6.939 ( -0.046 0.661 1.672) 1.799 6.977 ( -0.835 -0.029 -0.550) 1.000 6.977 ( 0.835 -0.029 0.550) 1.000 7.134 ( -0.731 -1.277 -1.401) 2.031 7.134 ( 0.731 -1.277 1.401) 2.031 7.303 ( 0.062 -0.046 -0.857) 0.860 7.303 ( -0.062 -0.046 0.857) 0.860 7.470 ( -0.097 -0.230 -0.164) 0.299 7.470 ( 0.097 -0.230 0.164) 0.299 7.742 ( -0.076 0.072 -0.490) 0.501 7.742 ( 0.076 0.072 0.490) 0.501 8.107 ( 0.112 -0.061 -0.767) 0.777 8.107 ( -0.112 -0.061 0.767) 0.777 8.211 ( 0.789 -0.394 -1.952) 2.142 8.211 ( -0.789 -0.394 1.952) 2.142 8.546 ( 0.691 -0.332 -1.310) 1.518 8.546 ( -0.691 -0.332 1.310) 1.518 8.620 ( -0.360 -0.290 -0.542) 0.713 8.620 ( 0.360 -0.290 0.542) 0.713 8.968 ( 0.397 0.194 -0.411) 0.603 8.968 ( -0.397 0.194 0.411) 0.603 9.008 ( -0.266 0.032 -0.313) 0.412 9.008 ( 0.266 0.032 0.313) 0.412 9.501 ( 0.224 0.304 -0.924) 0.998 9.501 ( -0.224 0.304 0.924) 0.998 9.539 ( 0.262 -0.164 -0.679) 0.746 9.539 ( -0.262 -0.164 0.679) 0.746 9.974 ( -0.132 0.535 -0.451) 0.712 9.974 ( 0.132 0.535 0.451) 0.712 10.042 ( -0.151 0.538 -0.429) 0.704 10.042 ( 0.151 0.538 0.429) 0.704 ======================= Grid point 83 (39/40) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -3.836 3.522 -2.007) 5.581 0.873 ( -4.654 -0.894 -1.375) 4.935 0.958 ( 2.426 3.295 1.658) 4.415 0.985 ( 2.143 1.260 -1.889) 3.122 1.073 ( 2.352 4.229 2.304) 5.360 1.138 ( 1.746 -0.764 4.700) 5.071 1.221 ( -0.170 4.119 3.215) 5.228 1.239 ( -1.491 2.644 0.904) 3.167 1.283 ( 0.392 0.886 -1.921) 2.151 1.313 ( 2.227 -1.121 3.085) 3.966 1.395 ( -2.408 3.368 -0.356) 4.155 1.467 ( -2.770 -3.320 4.968) 6.586 1.560 ( 2.262 1.134 -3.543) 4.353 1.584 ( 0.888 -0.575 -0.495) 1.168 1.618 ( -0.087 2.624 -5.098) 5.734 1.677 ( 0.737 -2.907 -7.382) 7.968 1.729 ( -2.141 0.884 0.518) 2.374 1.744 ( -2.763 -0.230 4.823) 5.563 1.873 ( 1.165 2.564 1.779) 3.331 1.918 ( 0.232 -1.575 1.047) 1.905 1.970 ( 1.863 2.142 0.063) 2.839 2.004 ( 2.541 -1.328 -2.103) 3.556 2.039 ( -0.191 1.669 0.663) 1.806 2.073 ( 0.207 -1.397 3.949) 4.194 2.170 ( 1.542 1.709 1.833) 2.943 2.199 ( 2.013 -0.921 4.229) 4.773 2.301 ( 0.884 1.445 -2.778) 3.254 2.322 ( 0.846 -0.198 -3.317) 3.429 2.373 ( -0.713 2.651 -1.153) 2.978 2.406 ( -1.653 0.920 0.541) 1.968 2.451 ( -0.040 -0.733 -1.519) 1.687 2.463 ( -1.344 -0.664 1.961) 2.468 2.536 ( -2.433 2.395 -0.123) 3.417 2.585 ( -2.090 -0.958 1.050) 2.527 2.625 ( -0.935 -1.747 -2.270) 3.013 2.645 ( -0.360 -3.816 -2.063) 4.353 2.726 ( -0.218 0.669 -0.878) 1.125 2.734 ( -0.962 -0.646 -2.674) 2.915 2.752 ( 0.101 1.486 -0.473) 1.563 2.829 ( 2.763 -4.202 3.007) 5.860 2.834 ( -2.292 0.853 0.559) 2.509 2.887 ( -0.221 -3.486 0.799) 3.583 2.935 ( 1.474 -1.367 2.299) 3.054 2.941 ( -0.753 -1.936 -0.020) 2.077 2.991 ( 1.440 -0.298 -1.976) 2.463 2.993 ( 1.869 -1.138 -0.947) 2.384 3.053 ( -1.355 0.580 -0.390) 1.525 3.068 ( -1.701 -1.153 -2.551) 3.276 3.131 ( -2.009 1.201 0.931) 2.519 3.163 ( -3.236 -1.098 1.787) 3.857 3.210 ( 3.085 1.483 1.978) 3.954 3.275 ( 1.590 -3.862 2.367) 4.800 3.305 ( 0.801 1.242 -0.969) 1.768 3.326 ( -0.185 -0.897 -3.743) 3.853 3.401 ( -2.082 1.777 0.753) 2.839 3.437 ( -0.936 -1.895 0.399) 2.151 3.495 ( 0.439 1.306 1.429) 1.984 3.518 ( 0.593 -0.426 -0.997) 1.236 3.550 ( 0.298 1.339 -1.093) 1.754 3.569 ( -0.379 0.066 0.330) 0.507 3.614 ( -1.016 -0.321 -0.626) 1.236 3.633 ( 0.554 -1.427 2.020) 2.535 3.667 ( 0.095 1.060 0.909) 1.400 3.693 ( 0.591 -1.508 -0.316) 1.650 3.730 ( 1.421 1.106 0.722) 1.940 3.745 ( 0.470 -0.329 1.231) 1.358 3.796 ( 2.813 0.655 0.607) 2.952 3.802 ( 2.001 0.001 0.745) 2.135 3.837 ( 0.024 -0.054 -3.534) 3.534 3.842 ( -1.057 -0.483 -1.270) 1.722 3.892 ( -0.272 1.261 -0.351) 1.337 3.917 ( 1.303 -1.061 -2.221) 2.785 3.965 ( 1.035 2.288 0.455) 2.553 3.986 ( -2.854 0.546 1.251) 3.164 4.008 ( 0.989 -1.473 -0.360) 1.810 4.012 ( 1.037 -1.373 1.477) 2.268 4.131 ( -2.936 0.672 0.368) 3.035 4.145 ( -2.281 -0.620 -0.897) 2.529 4.161 ( 0.043 1.153 -0.257) 1.182 4.183 ( -1.018 -0.978 0.708) 1.579 4.236 ( 0.680 1.710 -1.000) 2.095 4.255 ( 0.378 2.224 1.036) 2.482 4.273 ( 1.564 -1.931 -1.879) 3.115 4.309 ( 0.194 -2.957 1.767) 3.450 4.384 ( -0.385 1.304 -0.048) 1.360 4.402 ( -0.189 0.510 -1.089) 1.217 4.411 ( -0.147 -0.968 -0.192) 0.997 4.419 ( 0.317 -0.777 -1.713) 1.908 4.515 ( 1.184 0.343 1.368) 1.842 4.517 ( 1.028 0.047 0.846) 1.332 4.550 ( -0.169 0.354 0.347) 0.524 4.561 ( 0.430 -0.419 -0.120) 0.613 4.611 ( 0.239 0.439 0.679) 0.843 4.624 ( 0.197 -0.596 1.162) 1.321 4.678 ( -0.069 -0.257 -1.907) 1.926 4.678 ( -0.311 -0.273 -0.753) 0.859 4.827 ( -0.841 0.244 2.189) 2.358 4.842 ( -0.645 -1.137 1.527) 2.010 4.848 ( 0.194 0.116 -1.852) 1.866 4.858 ( 0.150 -0.907 -1.535) 1.790 5.067 ( 0.470 0.088 -0.412) 0.631 5.070 ( 0.579 -0.207 0.033) 0.616 5.092 ( -0.227 0.211 0.475) 0.566 5.101 ( -0.214 -0.557 0.873) 1.057 5.302 ( -0.731 1.396 -0.932) 1.831 5.307 ( -0.742 0.941 -1.057) 1.598 5.370 ( 0.294 1.366 0.258) 1.421 5.374 ( -0.106 0.986 1.378) 1.698 6.750 ( -0.804 0.639 -1.244) 1.613 6.763 ( -1.405 -0.602 -0.590) 1.638 6.854 ( 1.649 0.608 2.505) 3.060 6.871 ( 1.640 -0.934 1.959) 2.720 6.924 ( 0.118 0.710 -3.054) 3.137 6.934 ( -0.312 -0.186 -2.745) 2.769 6.958 ( -1.182 0.791 2.239) 2.653 6.982 ( -1.296 -1.645 1.590) 2.629 7.135 ( 1.749 1.648 0.158) 2.409 7.177 ( 1.669 -2.403 0.376) 2.950 7.296 ( 0.203 0.466 -1.639) 1.716 7.305 ( 0.075 -0.367 -0.520) 0.641 7.460 ( -0.641 0.062 0.501) 0.816 7.469 ( -0.696 -0.772 0.956) 1.412 7.729 ( -0.532 0.266 -0.320) 0.675 7.737 ( -0.581 -0.486 -0.313) 0.820 8.084 ( -0.983 0.121 -0.661) 1.191 8.090 ( -1.346 -0.484 -0.117) 1.435 8.235 ( 1.859 0.413 1.005) 2.153 8.246 ( 2.008 -0.726 -0.340) 2.162 8.532 ( -0.603 0.203 -0.316) 0.710 8.539 ( -0.279 -0.499 -1.562) 1.663 8.635 ( 1.094 0.688 1.642) 2.090 8.649 ( 1.194 -0.643 1.892) 2.328 8.944 ( -1.383 0.375 -0.565) 1.540 8.956 ( -0.432 -0.761 -2.820) 2.952 9.001 ( -0.142 0.679 0.972) 1.194 9.018 ( -0.072 -0.910 0.390) 0.992 9.497 ( 0.053 0.844 0.194) 0.868 9.508 ( 0.122 -0.236 -0.154) 0.306 9.538 ( -0.268 -0.104 0.840) 0.888 9.539 ( 0.034 -0.142 -0.344) 0.374 9.972 ( 0.055 0.770 0.251) 0.812 9.979 ( 0.062 0.100 0.310) 0.331 10.036 ( -0.157 0.986 -0.049) 1.000 10.044 ( -0.183 0.250 0.117) 0.332 ======================= Grid point 84 (40/40) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.226 1.210 -1.937) 2.296 0.789 ( 0.226 1.210 1.937) 2.296 1.006 ( -0.671 3.183 -0.499) 3.291 1.006 ( 0.671 3.183 0.499) 3.291 1.143 ( -0.733 3.564 -3.031) 4.736 1.143 ( 0.733 3.564 3.032) 4.736 1.238 ( 1.053 0.884 -4.193) 4.413 1.238 ( -1.053 0.884 4.193) 4.413 1.281 ( -0.417 1.403 -5.581) 5.769 1.281 ( 0.417 1.403 5.581) 5.769 1.437 ( -1.393 0.553 -2.382) 2.814 1.437 ( 1.393 0.553 2.382) 2.814 1.559 ( 0.413 0.835 -1.452) 1.725 1.559 ( -0.413 0.835 1.452) 1.725 1.646 ( -0.312 -1.678 -2.788) 3.269 1.646 ( 0.312 -1.678 2.788) 3.269 1.715 ( 1.015 -0.198 -1.842) 2.113 1.715 ( -1.015 -0.198 1.842) 2.113 1.909 ( -0.564 0.783 -2.114) 2.324 1.909 ( 0.564 0.783 2.114) 2.324 2.012 ( 1.055 1.782 -3.273) 3.873 2.012 ( -1.055 1.782 3.273) 3.873 2.060 ( 2.429 -2.093 -3.067) 4.437 2.060 ( -2.429 -2.093 3.067) 4.437 2.210 ( -1.398 0.835 -1.501) 2.215 2.210 ( 1.398 0.835 1.501) 2.215 2.317 ( -0.378 1.157 -2.659) 2.924 2.317 ( 0.378 1.157 2.659) 2.924 2.373 ( 1.423 0.604 -2.242) 2.723 2.373 ( -1.423 0.604 2.242) 2.723 2.443 ( 0.912 -0.093 -1.456) 1.720 2.443 ( -0.912 -0.093 1.456) 1.720 2.555 ( -1.493 1.142 -2.448) 3.086 2.555 ( 1.493 1.142 2.448) 3.086 2.617 ( -1.085 -3.092 -0.281) 3.289 2.617 ( 1.085 -3.092 0.281) 3.289 2.714 ( 0.371 -0.298 -2.243) 2.293 2.714 ( -0.371 -0.298 2.243) 2.293 2.769 ( -0.594 0.598 -0.872) 1.213 2.769 ( 0.594 0.598 0.872) 1.213 2.893 ( -1.167 -3.201 -1.724) 3.818 2.893 ( 1.167 -3.201 1.724) 3.818 2.942 ( -0.717 -0.557 -2.098) 2.286 2.942 ( 0.717 -0.557 2.098) 2.286 2.995 ( -0.708 -1.827 -1.954) 2.767 2.995 ( 0.708 -1.827 1.954) 2.767 3.054 ( -0.783 -0.698 -1.155) 1.560 3.054 ( 0.783 -0.698 1.155) 1.560 3.107 ( 0.384 1.053 -1.326) 1.736 3.107 ( -0.384 1.053 1.326) 1.736 3.266 ( -0.753 -0.999 -1.362) 1.850 3.266 ( 0.753 -0.999 1.362) 1.850 3.328 ( 1.706 -0.298 -2.521) 3.059 3.328 ( -1.706 -0.298 2.521) 3.059 3.410 ( -1.511 -0.371 -2.156) 2.659 3.410 ( 1.511 -0.371 2.156) 2.659 3.503 ( -0.266 0.557 -2.616) 2.688 3.503 ( 0.266 0.557 2.616) 2.688 3.550 ( -0.017 -0.508 -1.857) 1.925 3.550 ( 0.017 -0.508 1.857) 1.925 3.640 ( -1.743 1.185 -2.172) 3.026 3.640 ( 1.743 1.185 2.172) 3.026 3.671 ( -0.929 -1.249 -3.096) 3.466 3.671 ( 0.929 -1.249 3.096) 3.466 3.769 ( -0.152 0.026 -0.648) 0.667 3.769 ( 0.152 0.026 0.648) 0.667 3.808 ( 0.520 0.429 -2.192) 2.293 3.808 ( -0.520 0.429 2.192) 2.293 3.840 ( 0.040 0.047 -0.429) 0.434 3.840 ( -0.040 0.047 0.429) 0.434 3.911 ( -1.945 1.781 -0.086) 2.638 3.911 ( 1.945 1.781 0.086) 2.638 3.961 ( 1.560 -0.727 -2.673) 3.179 3.961 ( -1.560 -0.727 2.673) 3.179 4.033 ( -1.367 -0.584 -0.336) 1.525 4.033 ( 1.367 -0.584 0.336) 1.525 4.094 ( -1.188 -0.428 -0.816) 1.504 4.094 ( 1.188 -0.428 0.817) 1.504 4.167 ( 0.748 -0.057 -0.528) 0.917 4.167 ( -0.748 -0.057 0.528) 0.917 4.254 ( 0.842 2.218 -0.524) 2.430 4.254 ( -0.842 2.218 0.524) 2.430 4.302 ( 1.371 -2.384 -0.781) 2.859 4.302 ( -1.371 -2.384 0.781) 2.859 4.384 ( 0.096 1.418 -1.755) 2.258 4.384 ( -0.096 1.418 1.755) 2.258 4.415 ( 0.322 -1.441 -1.999) 2.485 4.415 ( -0.322 -1.441 1.999) 2.485 4.539 ( 0.139 0.648 -1.305) 1.463 4.539 ( -0.139 0.648 1.305) 1.463 4.550 ( -0.645 -0.389 -1.685) 1.845 4.550 ( 0.645 -0.389 1.685) 1.845 4.635 ( -0.433 -0.533 -0.548) 0.878 4.635 ( 0.433 -0.533 0.548) 0.878 4.661 ( -0.142 0.128 -0.967) 0.986 4.661 ( 0.142 0.128 0.967) 0.986 4.835 ( -0.074 0.133 -2.334) 2.339 4.835 ( 0.074 0.133 2.334) 2.339 4.847 ( 0.046 -1.059 -2.204) 2.446 4.847 ( -0.046 -1.059 2.204) 2.446 5.076 ( 0.434 0.375 -0.895) 1.063 5.076 ( -0.434 0.375 0.895) 1.063 5.095 ( 0.433 -0.581 -0.731) 1.030 5.095 ( -0.433 -0.581 0.732) 1.030 5.293 ( 0.084 1.097 -0.559) 1.234 5.293 ( -0.084 1.097 0.559) 1.234 5.375 ( 0.279 1.180 -0.510) 1.316 5.375 ( -0.279 1.180 0.510) 1.316 6.742 ( 0.301 -0.047 -0.354) 0.467 6.742 ( -0.301 -0.047 0.354) 0.467 6.900 ( -1.110 0.388 -2.360) 2.637 6.900 ( 1.110 0.388 2.360) 2.637 6.908 ( -0.458 -0.277 -2.296) 2.357 6.908 ( 0.458 -0.277 2.296) 2.357 6.960 ( 0.040 -0.619 -0.920) 1.109 6.960 ( -0.040 -0.619 0.920) 1.109 7.178 ( -1.431 0.352 -0.849) 1.701 7.178 ( 1.431 0.352 0.849) 1.701 7.299 ( 0.041 -0.107 -0.557) 0.569 7.299 ( -0.041 -0.107 0.557) 0.569 7.459 ( 0.493 -0.594 -0.707) 1.047 7.459 ( -0.493 -0.594 0.707) 1.047 7.725 ( 0.058 -0.241 -0.636) 0.683 7.725 ( -0.058 -0.241 0.636) 0.683 8.073 ( 0.281 -0.164 -0.393) 0.510 8.073 ( -0.281 -0.164 0.393) 0.510 8.264 ( 0.182 -0.110 -1.250) 1.268 8.264 ( -0.182 -0.110 1.250) 1.268 8.528 ( 0.047 0.033 -0.618) 0.621 8.528 ( -0.047 0.033 0.618) 0.621 8.663 ( -0.362 0.536 -0.774) 1.008 8.663 ( 0.362 0.536 0.774) 1.008 8.932 ( -0.055 -0.540 -1.879) 1.956 8.932 ( 0.055 -0.540 1.879) 1.956 9.010 ( -0.314 -0.476 -0.511) 0.766 9.010 ( 0.314 -0.476 0.511) 0.766 9.504 ( 0.112 0.478 -1.005) 1.118 9.504 ( -0.112 0.478 1.005) 1.118 9.537 ( 0.229 -0.244 -0.877) 0.938 9.537 ( -0.229 -0.244 0.877) 0.938 9.978 ( -0.057 0.403 -0.621) 0.742 9.978 ( 0.057 0.403 0.621) 0.742 10.038 ( -0.203 0.633 -0.348) 0.750 10.038 ( 0.203 0.633 0.348) 0.750 =================== 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 3/16128 10.0 9.460 11.858 14.213 0.000 1.181 0.000 3/16128 20.0 2.325 3.110 4.571 0.000 0.045 0.000 3/16128 30.0 1.121 1.488 2.370 0.000 -0.016 0.000 3/16128 40.0 0.704 0.923 1.541 0.000 -0.020 0.000 3/16128 50.0 0.509 0.660 1.134 0.000 -0.018 0.000 3/16128 60.0 0.399 0.514 0.899 0.000 -0.015 0.000 3/16128 70.0 0.329 0.422 0.748 0.000 -0.013 0.000 3/16128 80.0 0.281 0.358 0.642 0.000 -0.012 0.000 3/16128 90.0 0.246 0.312 0.564 0.000 -0.011 0.000 3/16128 100.0 0.219 0.277 0.504 0.000 -0.010 0.000 3/16128 110.0 0.197 0.250 0.456 0.000 -0.009 0.000 3/16128 120.0 0.180 0.227 0.417 0.000 -0.008 0.000 3/16128 130.0 0.166 0.209 0.384 0.000 -0.008 0.000 3/16128 140.0 0.153 0.193 0.357 0.000 -0.007 0.000 3/16128 150.0 0.143 0.180 0.333 0.000 -0.007 0.000 3/16128 160.0 0.134 0.168 0.312 0.000 -0.006 0.000 3/16128 170.0 0.126 0.158 0.294 0.000 -0.006 0.000 3/16128 180.0 0.119 0.149 0.278 0.000 -0.006 0.000 3/16128 190.0 0.113 0.141 0.263 0.000 -0.006 0.000 3/16128 200.0 0.107 0.134 0.250 0.000 -0.005 0.000 3/16128 210.0 0.102 0.127 0.239 0.000 -0.005 0.000 3/16128 220.0 0.097 0.122 0.228 0.000 -0.005 0.000 3/16128 230.0 0.093 0.116 0.218 0.000 -0.005 0.000 3/16128 240.0 0.089 0.111 0.209 0.000 -0.005 0.000 3/16128 250.0 0.086 0.107 0.201 0.000 -0.004 0.000 3/16128 260.0 0.082 0.103 0.193 0.000 -0.004 0.000 3/16128 270.0 0.079 0.099 0.186 0.000 -0.004 0.000 3/16128 280.0 0.076 0.095 0.180 0.000 -0.004 0.000 3/16128 290.0 0.074 0.092 0.174 0.000 -0.004 0.000 3/16128 300.0 0.071 0.089 0.168 0.000 -0.004 0.000 3/16128 310.0 0.069 0.086 0.163 0.000 -0.004 0.000 3/16128 320.0 0.067 0.084 0.158 0.000 -0.003 0.000 3/16128 330.0 0.065 0.081 0.153 0.000 -0.003 0.000 3/16128 340.0 0.063 0.079 0.149 0.000 -0.003 0.000 3/16128 350.0 0.061 0.076 0.144 0.000 -0.003 0.000 3/16128 360.0 0.060 0.074 0.140 0.000 -0.003 0.000 3/16128 370.0 0.058 0.072 0.137 0.000 -0.003 0.000 3/16128 380.0 0.056 0.070 0.133 0.000 -0.003 0.000 3/16128 390.0 0.055 0.069 0.130 0.000 -0.003 0.000 3/16128 400.0 0.054 0.067 0.127 0.000 -0.003 0.000 3/16128 410.0 0.052 0.065 0.123 0.000 -0.003 0.000 3/16128 420.0 0.051 0.064 0.121 0.000 -0.003 0.000 3/16128 430.0 0.050 0.062 0.118 0.000 -0.003 0.000 3/16128 440.0 0.049 0.061 0.115 0.000 -0.003 0.000 3/16128 450.0 0.048 0.059 0.113 0.000 -0.003 0.000 3/16128 460.0 0.047 0.058 0.110 0.000 -0.002 0.000 3/16128 470.0 0.046 0.057 0.108 0.000 -0.002 0.000 3/16128 480.0 0.045 0.056 0.106 0.000 -0.002 0.000 3/16128 490.0 0.044 0.055 0.104 0.000 -0.002 0.000 3/16128 500.0 0.043 0.054 0.101 0.000 -0.002 0.000 3/16128 510.0 0.042 0.052 0.100 0.000 -0.002 0.000 3/16128 520.0 0.041 0.051 0.098 0.000 -0.002 0.000 3/16128 530.0 0.041 0.050 0.096 0.000 -0.002 0.000 3/16128 540.0 0.040 0.050 0.094 0.000 -0.002 0.000 3/16128 550.0 0.039 0.049 0.092 0.000 -0.002 0.000 3/16128 560.0 0.038 0.048 0.091 0.000 -0.002 0.000 3/16128 570.0 0.038 0.047 0.089 0.000 -0.002 0.000 3/16128 580.0 0.037 0.046 0.088 0.000 -0.002 0.000 3/16128 590.0 0.036 0.045 0.086 0.000 -0.002 0.000 3/16128 600.0 0.036 0.045 0.085 0.000 -0.002 0.000 3/16128 610.0 0.035 0.044 0.083 0.000 -0.002 0.000 3/16128 620.0 0.035 0.043 0.082 0.000 -0.002 0.000 3/16128 630.0 0.034 0.043 0.081 0.000 -0.002 0.000 3/16128 640.0 0.034 0.042 0.079 0.000 -0.002 0.000 3/16128 650.0 0.033 0.041 0.078 0.000 -0.002 0.000 3/16128 660.0 0.033 0.041 0.077 0.000 -0.002 0.000 3/16128 670.0 0.032 0.040 0.076 0.000 -0.002 0.000 3/16128 680.0 0.032 0.039 0.075 0.000 -0.002 0.000 3/16128 690.0 0.031 0.039 0.074 0.000 -0.002 0.000 3/16128 700.0 0.031 0.038 0.073 0.000 -0.002 0.000 3/16128 710.0 0.030 0.038 0.072 0.000 -0.002 0.000 3/16128 720.0 0.030 0.037 0.071 0.000 -0.002 0.000 3/16128 730.0 0.029 0.037 0.070 0.000 -0.002 0.000 3/16128 740.0 0.029 0.036 0.069 0.000 -0.002 0.000 3/16128 750.0 0.029 0.036 0.068 0.000 -0.002 0.000 3/16128 760.0 0.028 0.035 0.067 0.000 -0.002 0.000 3/16128 770.0 0.028 0.035 0.066 0.000 -0.002 0.000 3/16128 780.0 0.028 0.034 0.065 0.000 -0.001 0.000 3/16128 790.0 0.027 0.034 0.064 0.000 -0.001 0.000 3/16128 800.0 0.027 0.033 0.064 0.000 -0.001 0.000 3/16128 810.0 0.027 0.033 0.063 0.000 -0.001 0.000 3/16128 820.0 0.026 0.033 0.062 0.000 -0.001 0.000 3/16128 830.0 0.026 0.032 0.061 0.000 -0.001 0.000 3/16128 840.0 0.026 0.032 0.061 0.000 -0.001 0.000 3/16128 850.0 0.025 0.032 0.060 0.000 -0.001 0.000 3/16128 860.0 0.025 0.031 0.059 0.000 -0.001 0.000 3/16128 870.0 0.025 0.031 0.059 0.000 -0.001 0.000 3/16128 880.0 0.024 0.030 0.058 0.000 -0.001 0.000 3/16128 890.0 0.024 0.030 0.057 0.000 -0.001 0.000 3/16128 900.0 0.024 0.030 0.057 0.000 -0.001 0.000 3/16128 910.0 0.024 0.029 0.056 0.000 -0.001 0.000 3/16128 920.0 0.023 0.029 0.055 0.000 -0.001 0.000 3/16128 930.0 0.023 0.029 0.055 0.000 -0.001 0.000 3/16128 940.0 0.023 0.029 0.054 0.000 -0.001 0.000 3/16128 950.0 0.023 0.028 0.054 0.000 -0.001 0.000 3/16128 960.0 0.022 0.028 0.053 0.000 -0.001 0.000 3/16128 970.0 0.022 0.028 0.053 0.000 -0.001 0.000 3/16128 980.0 0.022 0.027 0.052 0.000 -0.001 0.000 3/16128 990.0 0.022 0.027 0.052 0.000 -0.001 0.000 3/16128 1000.0 0.022 0.027 0.051 0.000 -0.001 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m474.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:32:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|