----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:26:18]------------------------- 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 12.474232598041155 0.000000000000000 0.000000000000000 b 0.000000000000000 7.727546600000002 0.000000000000000 c -10.831743220793276 0.000000000000000 14.302137595736237 Atomic positions (fractional): *1 Rb 0.41756227801942 0.10910379432388 0.76602269539995 85.468 2 Rb 0.58243772198058 0.60910379432388 0.73397730460005 85.468 3 Rb 0.58243772198058 0.89089620567612 0.23397730460005 85.468 4 Rb 0.41756227801942 0.39089620567612 0.26602269539995 85.468 *5 Rb 0.21935063191111 0.62573290552725 0.38901637267174 85.468 6 Rb 0.78064936808889 0.12573290552725 0.11098362732826 85.468 7 Rb 0.78064936808889 0.37426709447275 0.61098362732826 85.468 8 Rb 0.21935063191111 0.87426709447275 0.88901637267174 85.468 *9 Ag 0.47115588161645 0.00051640417800 0.57339208364761 107.868 10 Ag 0.52884411838355 0.50051640417800 0.92660791635239 107.868 11 Ag 0.52884411838355 0.99948359582200 0.42660791635239 107.868 12 Ag 0.47115588161645 0.49948359582200 0.07339208364761 107.868 *13 As 0.77855845314979 0.91631132174075 0.64932308324200 74.922 14 As 0.22144154685021 0.41631132174075 0.85067691675800 74.922 15 As 0.22144154685021 0.08368867825925 0.35067691675800 74.922 16 As 0.77855845314979 0.58368867825925 0.14932308324200 74.922 *17 As 0.83854749548579 0.05021297576459 0.86495349705668 74.922 18 As 0.16145250451421 0.55021297576459 0.63504650294332 74.922 19 As 0.16145250451421 0.94978702423541 0.13504650294332 74.922 20 As 0.83854749548579 0.44978702423541 0.36495349705668 74.922 *21 As 0.89119507124014 0.66694639514847 0.00249201318953 74.922 22 As 0.10880492875986 0.16694639514847 0.49750798681047 74.922 23 As 0.10880492875986 0.33305360485153 0.99750798681047 74.922 24 As 0.89119507124014 0.83305360485153 0.50249201318953 74.922 *25 Se 0.95979468790804 0.76709331106920 0.65887860205289 78.960 26 Se 0.04020531209196 0.26709331106920 0.84112139794711 78.960 27 Se 0.04020531209196 0.23290668893080 0.34112139794711 78.960 28 Se 0.95979468790804 0.73290668893080 0.15887860205289 78.960 *29 Se 0.41442943132538 0.26302315938092 0.45239090038681 78.960 30 Se 0.58557056867462 0.76302315938092 0.04760909961319 78.960 31 Se 0.58557056867462 0.73697684061908 0.54760909961319 78.960 32 Se 0.41442943132538 0.23697684061908 0.95239090038681 78.960 *33 Se 0.88442896662440 0.79445287778041 0.80498406071209 78.960 34 Se 0.11557103337560 0.29445287778041 0.69501593928791 78.960 35 Se 0.11557103337560 0.20554712221959 0.19501593928791 78.960 36 Se 0.88442896662440 0.70554712221959 0.30498406071209 78.960 *37 Se 0.65400481443136 0.17609691188071 0.72547454429730 78.960 38 Se 0.34599518556864 0.67609691188071 0.77452545570270 78.960 39 Se 0.34599518556864 0.82390308811929 0.27452545570270 78.960 40 Se 0.65400481443136 0.32390308811929 0.22547454429730 78.960 *41 Se 0.72272298278209 0.89759472344082 0.91788500291646 78.960 42 Se 0.27727701721791 0.39759472344082 0.58211499708354 78.960 43 Se 0.27727701721791 0.10240527655918 0.08211499708354 78.960 44 Se 0.72272298278209 0.60240527655918 0.41788500291646 78.960 *45 Se 0.24513592640162 0.91959619702860 0.54341105093619 78.960 46 Se 0.75486407359838 0.41959619702860 0.95658894906381 78.960 47 Se 0.75486407359838 0.08040380297140 0.45658894906381 78.960 48 Se 0.24513592640162 0.58040380297140 0.04341105093619 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.474232598041155 0.000000000000000 0.000000000000000 b 0.000000000000000 7.727546600000002 0.000000000000000 c -10.831743220793276 0.000000000000000 14.302137595736237 Atomic positions (fractional): *1 Rb 0.41756227801942 0.10910379432388 0.76602269539995 85.468 > 1 2 Rb 0.58243772198058 0.60910379432388 0.73397730460005 85.468 > 2 3 Rb 0.58243772198058 0.89089620567612 0.23397730460005 85.468 > 3 4 Rb 0.41756227801942 0.39089620567612 0.26602269539995 85.468 > 4 *5 Rb 0.21935063191111 0.62573290552725 0.38901637267174 85.468 > 5 6 Rb 0.78064936808889 0.12573290552725 0.11098362732826 85.468 > 6 7 Rb 0.78064936808889 0.37426709447275 0.61098362732826 85.468 > 7 8 Rb 0.21935063191111 0.87426709447275 0.88901637267174 85.468 > 8 *9 Ag 0.47115588161645 0.00051640417800 0.57339208364761 107.868 > 9 10 Ag 0.52884411838355 0.50051640417800 0.92660791635239 107.868 > 10 11 Ag 0.52884411838355 0.99948359582200 0.42660791635239 107.868 > 11 12 Ag 0.47115588161645 0.49948359582200 0.07339208364761 107.868 > 12 *13 As 0.77855845314979 0.91631132174075 0.64932308324200 74.922 > 13 14 As 0.22144154685021 0.41631132174075 0.85067691675800 74.922 > 14 15 As 0.22144154685021 0.08368867825925 0.35067691675800 74.922 > 15 16 As 0.77855845314979 0.58368867825925 0.14932308324200 74.922 > 16 *17 As 0.83854749548579 0.05021297576459 0.86495349705668 74.922 > 17 18 As 0.16145250451421 0.55021297576459 0.63504650294332 74.922 > 18 19 As 0.16145250451421 0.94978702423541 0.13504650294332 74.922 > 19 20 As 0.83854749548579 0.44978702423541 0.36495349705668 74.922 > 20 *21 As 0.89119507124014 0.66694639514847 0.00249201318953 74.922 > 21 22 As 0.10880492875986 0.16694639514847 0.49750798681047 74.922 > 22 23 As 0.10880492875986 0.33305360485153 0.99750798681047 74.922 > 23 24 As 0.89119507124014 0.83305360485153 0.50249201318953 74.922 > 24 *25 Se 0.95979468790804 0.76709331106920 0.65887860205289 78.960 > 25 26 Se 0.04020531209196 0.26709331106920 0.84112139794711 78.960 > 26 27 Se 0.04020531209196 0.23290668893080 0.34112139794711 78.960 > 27 28 Se 0.95979468790804 0.73290668893080 0.15887860205289 78.960 > 28 *29 Se 0.41442943132538 0.26302315938092 0.45239090038681 78.960 > 29 30 Se 0.58557056867462 0.76302315938092 0.04760909961319 78.960 > 30 31 Se 0.58557056867462 0.73697684061908 0.54760909961319 78.960 > 31 32 Se 0.41442943132538 0.23697684061908 0.95239090038681 78.960 > 32 *33 Se 0.88442896662440 0.79445287778041 0.80498406071209 78.960 > 33 34 Se 0.11557103337560 0.29445287778041 0.69501593928791 78.960 > 34 35 Se 0.11557103337560 0.20554712221959 0.19501593928791 78.960 > 35 36 Se 0.88442896662440 0.70554712221959 0.30498406071209 78.960 > 36 *37 Se 0.65400481443136 0.17609691188071 0.72547454429730 78.960 > 37 38 Se 0.34599518556864 0.67609691188071 0.77452545570270 78.960 > 38 39 Se 0.34599518556864 0.82390308811929 0.27452545570270 78.960 > 39 40 Se 0.65400481443136 0.32390308811929 0.22547454429730 78.960 > 40 *41 Se 0.72272298278209 0.89759472344082 0.91788500291646 78.960 > 41 42 Se 0.27727701721791 0.39759472344082 0.58211499708354 78.960 > 42 43 Se 0.27727701721791 0.10240527655918 0.08211499708354 78.960 > 43 44 Se 0.72272298278209 0.60240527655918 0.41788500291646 78.960 > 44 *45 Se 0.24513592640162 0.91959619702860 0.54341105093619 78.960 > 45 46 Se 0.75486407359838 0.41959619702860 0.95658894906381 78.960 > 46 47 Se 0.75486407359838 0.08040380297140 0.45658894906381 78.960 > 47 48 Se 0.24513592640162 0.58040380297140 0.04341105093619 78.960 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.474232598041155 0.000000000000000 0.000000000000000 b 0.000000000000000 15.455093200000004 0.000000000000000 c -10.831743220793276 0.000000000000000 14.302137595736237 Atomic positions (fractional): *1 Rb 0.41756227801942 0.05455189716194 0.76602269539995 85.468 > 1 2 Rb 0.41756227801942 0.55455189716194 0.76602269539995 85.468 > 1 3 Rb 0.58243772198058 0.30455189716194 0.73397730460005 85.468 > 2 4 Rb 0.58243772198058 0.80455189716194 0.73397730460005 85.468 > 2 5 Rb 0.58243772198058 0.44544810283806 0.23397730460005 85.468 > 3 6 Rb 0.58243772198058 0.94544810283806 0.23397730460005 85.468 > 3 7 Rb 0.41756227801942 0.19544810283806 0.26602269539995 85.468 > 4 8 Rb 0.41756227801942 0.69544810283806 0.26602269539995 85.468 > 4 *9 Rb 0.21935063191111 0.31286645276363 0.38901637267174 85.468 > 5 10 Rb 0.21935063191111 0.81286645276363 0.38901637267174 85.468 > 5 11 Rb 0.78064936808889 0.06286645276363 0.11098362732826 85.468 > 6 12 Rb 0.78064936808889 0.56286645276363 0.11098362732826 85.468 > 6 13 Rb 0.78064936808889 0.18713354723637 0.61098362732826 85.468 > 7 14 Rb 0.78064936808889 0.68713354723637 0.61098362732826 85.468 > 7 15 Rb 0.21935063191111 0.43713354723637 0.88901637267174 85.468 > 8 16 Rb 0.21935063191111 0.93713354723637 0.88901637267174 85.468 > 8 *17 Ag 0.47115588161645 0.00025820208900 0.57339208364761 107.868 > 9 18 Ag 0.47115588161645 0.50025820208900 0.57339208364761 107.868 > 9 19 Ag 0.52884411838355 0.25025820208900 0.92660791635239 107.868 > 10 20 Ag 0.52884411838355 0.75025820208900 0.92660791635239 107.868 > 10 21 Ag 0.52884411838355 0.49974179791100 0.42660791635239 107.868 > 11 22 Ag 0.52884411838355 0.99974179791100 0.42660791635239 107.868 > 11 23 Ag 0.47115588161645 0.24974179791100 0.07339208364761 107.868 > 12 24 Ag 0.47115588161645 0.74974179791100 0.07339208364761 107.868 > 12 *25 As 0.77855845314979 0.45815566087038 0.64932308324200 74.922 > 13 26 As 0.77855845314979 0.95815566087038 0.64932308324200 74.922 > 13 27 As 0.22144154685021 0.20815566087038 0.85067691675800 74.922 > 14 28 As 0.22144154685021 0.70815566087038 0.85067691675800 74.922 > 14 29 As 0.22144154685021 0.04184433912962 0.35067691675800 74.922 > 15 30 As 0.22144154685021 0.54184433912962 0.35067691675800 74.922 > 15 31 As 0.77855845314979 0.29184433912962 0.14932308324200 74.922 > 16 32 As 0.77855845314979 0.79184433912962 0.14932308324200 74.922 > 16 *33 As 0.83854749548579 0.02510648788230 0.86495349705668 74.922 > 17 34 As 0.83854749548579 0.52510648788230 0.86495349705668 74.922 > 17 35 As 0.16145250451421 0.27510648788230 0.63504650294332 74.922 > 18 36 As 0.16145250451421 0.77510648788230 0.63504650294332 74.922 > 18 37 As 0.16145250451421 0.47489351211770 0.13504650294332 74.922 > 19 38 As 0.16145250451421 0.97489351211770 0.13504650294332 74.922 > 19 39 As 0.83854749548579 0.22489351211770 0.36495349705668 74.922 > 20 40 As 0.83854749548579 0.72489351211770 0.36495349705668 74.922 > 20 *41 As 0.89119507124014 0.33347319757424 0.00249201318953 74.922 > 21 42 As 0.89119507124014 0.83347319757424 0.00249201318953 74.922 > 21 43 As 0.10880492875986 0.08347319757424 0.49750798681047 74.922 > 22 44 As 0.10880492875986 0.58347319757424 0.49750798681047 74.922 > 22 45 As 0.10880492875986 0.16652680242576 0.99750798681047 74.922 > 23 46 As 0.10880492875986 0.66652680242576 0.99750798681047 74.922 > 23 47 As 0.89119507124014 0.41652680242576 0.50249201318953 74.922 > 24 48 As 0.89119507124014 0.91652680242576 0.50249201318953 74.922 > 24 *49 Se 0.95979468790804 0.38354665553460 0.65887860205289 78.960 > 25 50 Se 0.95979468790804 0.88354665553460 0.65887860205289 78.960 > 25 51 Se 0.04020531209196 0.13354665553460 0.84112139794711 78.960 > 26 52 Se 0.04020531209196 0.63354665553460 0.84112139794711 78.960 > 26 53 Se 0.04020531209196 0.11645334446540 0.34112139794711 78.960 > 27 54 Se 0.04020531209196 0.61645334446540 0.34112139794711 78.960 > 27 55 Se 0.95979468790804 0.36645334446540 0.15887860205289 78.960 > 28 56 Se 0.95979468790804 0.86645334446540 0.15887860205289 78.960 > 28 *57 Se 0.41442943132538 0.13151157969046 0.45239090038681 78.960 > 29 58 Se 0.41442943132538 0.63151157969046 0.45239090038681 78.960 > 29 59 Se 0.58557056867462 0.38151157969046 0.04760909961319 78.960 > 30 60 Se 0.58557056867462 0.88151157969046 0.04760909961319 78.960 > 30 61 Se 0.58557056867462 0.36848842030954 0.54760909961319 78.960 > 31 62 Se 0.58557056867462 0.86848842030954 0.54760909961319 78.960 > 31 63 Se 0.41442943132538 0.11848842030954 0.95239090038681 78.960 > 32 64 Se 0.41442943132538 0.61848842030954 0.95239090038681 78.960 > 32 *65 Se 0.88442896662440 0.39722643889020 0.80498406071209 78.960 > 33 66 Se 0.88442896662440 0.89722643889020 0.80498406071209 78.960 > 33 67 Se 0.11557103337560 0.14722643889021 0.69501593928791 78.960 > 34 68 Se 0.11557103337560 0.64722643889021 0.69501593928791 78.960 > 34 69 Se 0.11557103337560 0.10277356110980 0.19501593928791 78.960 > 35 70 Se 0.11557103337560 0.60277356110979 0.19501593928791 78.960 > 35 71 Se 0.88442896662440 0.35277356110980 0.30498406071209 78.960 > 36 72 Se 0.88442896662440 0.85277356110980 0.30498406071209 78.960 > 36 *73 Se 0.65400481443136 0.08804845594036 0.72547454429730 78.960 > 37 74 Se 0.65400481443136 0.58804845594036 0.72547454429730 78.960 > 37 75 Se 0.34599518556864 0.33804845594036 0.77452545570270 78.960 > 38 76 Se 0.34599518556864 0.83804845594036 0.77452545570270 78.960 > 38 77 Se 0.34599518556864 0.41195154405964 0.27452545570270 78.960 > 39 78 Se 0.34599518556864 0.91195154405964 0.27452545570270 78.960 > 39 79 Se 0.65400481443136 0.16195154405964 0.22547454429730 78.960 > 40 80 Se 0.65400481443136 0.66195154405964 0.22547454429730 78.960 > 40 *81 Se 0.72272298278209 0.44879736172041 0.91788500291646 78.960 > 41 82 Se 0.72272298278209 0.94879736172041 0.91788500291646 78.960 > 41 83 Se 0.27727701721791 0.19879736172041 0.58211499708354 78.960 > 42 84 Se 0.27727701721791 0.69879736172041 0.58211499708354 78.960 > 42 85 Se 0.27727701721791 0.05120263827959 0.08211499708354 78.960 > 43 86 Se 0.27727701721791 0.55120263827959 0.08211499708354 78.960 > 43 87 Se 0.72272298278209 0.30120263827959 0.41788500291646 78.960 > 44 88 Se 0.72272298278209 0.80120263827959 0.41788500291646 78.960 > 44 *89 Se 0.24513592640162 0.45979809851430 0.54341105093619 78.960 > 45 90 Se 0.24513592640162 0.95979809851430 0.54341105093619 78.960 > 45 91 Se 0.75486407359838 0.20979809851430 0.95658894906381 78.960 > 46 92 Se 0.75486407359838 0.70979809851430 0.95658894906381 78.960 > 46 93 Se 0.75486407359838 0.04020190148570 0.45658894906381 78.960 > 47 94 Se 0.75486407359838 0.54020190148570 0.45658894906381 78.960 > 47 95 Se 0.24513592640162 0.29020190148570 0.04341105093619 78.960 > 48 96 Se 0.24513592640162 0.79020190148570 0.04341105093619 78.960 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0113394 0.0000000 -0.9069913 0.0000000 6.5657536 0.0000000 -0.9069931 0.0000000 8.1010929 -------------------------- Born effective charges -------------------------- 1 Rb 1.3184147 -0.1005429 0.0162093 -0.2500870 1.3091598 -0.0237352 -0.0443470 0.1082504 1.2348414 2 Rb 1.3184147 0.1005429 0.0162093 0.2500870 1.3091598 0.0237352 -0.0443470 -0.1082504 1.2348414 3 Rb 1.3184147 -0.1005429 0.0162093 -0.2500870 1.3091598 -0.0237352 -0.0443470 0.1082504 1.2348414 4 Rb 1.3184147 0.1005429 0.0162093 0.2500870 1.3091598 0.0237352 -0.0443470 -0.1082504 1.2348414 5 Rb 1.1584098 0.0770162 0.0433889 0.1810478 1.5959537 0.1074240 0.1367142 -0.1913130 1.2645305 6 Rb 1.1584098 -0.0770162 0.0433889 -0.1810478 1.5959537 -0.1074240 0.1367142 0.1913130 1.2645305 7 Rb 1.1584098 0.0770162 0.0433889 0.1810478 1.5959537 0.1074240 0.1367142 -0.1913130 1.2645305 8 Rb 1.1584098 -0.0770162 0.0433889 -0.1810478 1.5959537 -0.1074240 0.1367142 0.1913130 1.2645305 9 Ag 0.9684914 -0.2553819 0.1453806 -0.0820985 0.6289622 0.0456101 0.0188600 -0.1337191 0.8162942 10 Ag 0.9684914 0.2553819 0.1453806 0.0820985 0.6289622 -0.0456101 0.0188600 0.1337191 0.8162942 11 Ag 0.9684914 -0.2553819 0.1453806 -0.0820985 0.6289622 0.0456101 0.0188600 -0.1337191 0.8162942 12 Ag 0.9684914 0.2553819 0.1453806 0.0820985 0.6289622 -0.0456101 0.0188600 0.1337191 0.8162942 13 As 3.1800780 -0.3551262 0.2116087 -0.9004729 0.6618054 0.0689596 0.0192501 0.8111774 3.0271427 14 As 3.1800780 0.3551262 0.2116087 0.9004729 0.6618054 -0.0689596 0.0192501 -0.8111774 3.0271427 15 As 3.1800780 -0.3551262 0.2116087 -0.9004729 0.6618054 0.0689596 0.0192501 0.8111774 3.0271427 16 As 3.1800780 0.3551262 0.2116087 0.9004729 0.6618054 -0.0689596 0.0192501 -0.8111774 3.0271427 17 As 2.0392628 -0.0451911 -0.7137519 0.5342269 2.0168965 -0.1690973 -1.1235888 -0.1638604 1.6791397 18 As 2.0392628 0.0451911 -0.7137519 -0.5342269 2.0168965 0.1690973 -1.1235888 0.1638604 1.6791397 19 As 2.0392628 -0.0451911 -0.7137519 0.5342269 2.0168965 -0.1690973 -1.1235888 -0.1638604 1.6791397 20 As 2.0392628 0.0451911 -0.7137519 -0.5342269 2.0168965 0.1690973 -1.1235888 0.1638604 1.6791397 21 As 0.4609922 0.9907887 -0.3504855 0.3261157 2.5327038 -0.1358181 0.6918203 -0.0971038 2.1974919 22 As 0.4609922 -0.9907887 -0.3504855 -0.3261157 2.5327038 0.1358181 0.6918203 0.0971038 2.1974919 23 As 0.4609922 0.9907887 -0.3504855 0.3261157 2.5327038 -0.1358181 0.6918203 -0.0971038 2.1974919 24 As 0.4609922 -0.9907887 -0.3504855 -0.3261157 2.5327038 0.1358181 0.6918203 0.0971038 2.1974919 25 Se -1.8894026 0.4824469 0.2238107 0.5899629 -0.9261745 0.2087307 0.3985068 0.0661649 -1.7688205 26 Se -1.8894026 -0.4824469 0.2238107 -0.5899629 -0.9261745 -0.2087307 0.3985068 -0.0661649 -1.7688205 27 Se -1.8894026 0.4824469 0.2238107 0.5899629 -0.9261745 0.2087307 0.3985068 0.0661649 -1.7688205 28 Se -1.8894026 -0.4824469 0.2238107 -0.5899629 -0.9261745 -0.2087307 0.3985068 -0.0661649 -1.7688205 29 Se -2.0328170 -0.2834942 -0.4489287 0.1705824 -1.3208002 -0.0526125 -0.4097758 -0.5400228 -1.9040404 30 Se -2.0328170 0.2834942 -0.4489287 -0.1705824 -1.3208002 0.0526125 -0.4097758 0.5400228 -1.9040404 31 Se -2.0328170 -0.2834942 -0.4489287 0.1705824 -1.3208002 -0.0526125 -0.4097758 -0.5400228 -1.9040404 32 Se -2.0328170 0.2834942 -0.4489287 -0.1705824 -1.3208002 0.0526125 -0.4097758 0.5400228 -1.9040404 33 Se -0.9464693 0.4240223 0.5359118 0.1143308 -0.9769554 -0.3487600 0.5461186 -0.4015213 -2.0799945 34 Se -0.9464693 -0.4240223 0.5359118 -0.1143308 -0.9769554 0.3487600 0.5461186 0.4015213 -2.0799945 35 Se -0.9464693 0.4240223 0.5359118 0.1143308 -0.9769554 -0.3487600 0.5461186 -0.4015213 -2.0799945 36 Se -0.9464693 -0.4240223 0.5359118 -0.1143308 -0.9769554 0.3487600 0.5461186 0.4015213 -2.0799945 37 Se -1.4954838 0.3522094 0.0453128 0.3785723 -1.4187419 0.1923926 -0.0609701 0.3233383 -1.9284633 38 Se -1.4954838 -0.3522094 0.0453128 -0.3785723 -1.4187419 -0.1923926 -0.0609701 -0.3233383 -1.9284633 39 Se -1.4954838 0.3522094 0.0453128 0.3785723 -1.4187419 0.1923926 -0.0609701 0.3233383 -1.9284633 40 Se -1.4954838 -0.3522094 0.0453128 -0.3785723 -1.4187419 -0.1923926 -0.0609701 -0.3233383 -1.9284633 41 Se -1.0787371 -0.6687649 0.3479484 0.0518507 -1.9685571 0.6045917 0.1170354 0.9165918 -1.1847802 42 Se -1.0787371 0.6687649 0.3479484 -0.0518507 -1.9685571 -0.6045917 0.1170354 -0.9165918 -1.1847802 43 Se -1.0787371 -0.6687649 0.3479484 0.0518507 -1.9685571 0.6045917 0.1170354 0.9165918 -1.1847802 44 Se -1.0787371 0.6687649 0.3479484 -0.0518507 -1.9685571 -0.6045917 0.1170354 -0.9165918 -1.1847802 45 Se -1.6827391 0.7285147 -0.0564052 0.7805804 -2.1342522 0.3855096 -0.2896236 0.4076408 -1.3533414 46 Se -1.6827391 -0.7285147 -0.0564052 -0.7805804 -2.1342522 -0.3855096 -0.2896236 -0.4076408 -1.3533414 47 Se -1.6827391 0.7285147 -0.0564052 0.7805804 -2.1342522 0.3855096 -0.2896236 0.4076408 -1.3533414 48 Se -1.6827391 -0.7285147 -0.0564052 -0.7805804 -2.1342522 -0.3855096 -0.2896236 -0.4076408 -1.3533414 ---------------------------------------------------------------------------- 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) 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: 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, 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, 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: 1.115 Solver_block: 200 / 1440 - Time: 0.944 Solver_block: 300 / 1440 - Time: 0.940 Solver_block: 400 / 1440 - Time: 0.939 Solver_block: 500 / 1440 - Time: 0.941 Solver_block: 600 / 1440 - Time: 0.940 Solver_block: 700 / 1440 - Time: 0.940 Solver_block: 800 / 1440 - Time: 0.940 Solver_block: 900 / 1440 - Time: 0.942 Solver_block: 1000 / 1440 - Time: 0.939 Solver_block: 1100 / 1440 - Time: 0.939 Solver_block: 1200 / 1440 - Time: 0.938 Solver_block: 1300 / 1440 - Time: 0.940 Solver_block: 1400 / 1440 - Time: 0.942 Solver_block: 1440 / 1440 - Time: 0.488 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.234 --------------------------------- 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) 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: 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, 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, 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 10:27:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:27:27]------------------------- 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 12.474232598041155 0.000000000000000 0.000000000000000 b 0.000000000000000 7.727546600000002 0.000000000000000 c -10.831743220793276 0.000000000000000 14.302137595736237 Atomic positions (fractional): 1 Rb 0.41756227801942 0.10910379432388 0.76602269539995 85.468 2 Rb 0.58243772198058 0.60910379432388 0.73397730460005 85.468 3 Rb 0.58243772198058 0.89089620567612 0.23397730460005 85.468 4 Rb 0.41756227801942 0.39089620567612 0.26602269539995 85.468 5 Rb 0.21935063191111 0.62573290552725 0.38901637267174 85.468 6 Rb 0.78064936808889 0.12573290552725 0.11098362732826 85.468 7 Rb 0.78064936808889 0.37426709447275 0.61098362732826 85.468 8 Rb 0.21935063191111 0.87426709447275 0.88901637267174 85.468 9 Ag 0.47115588161645 0.00051640417800 0.57339208364761 107.868 10 Ag 0.52884411838355 0.50051640417800 0.92660791635239 107.868 11 Ag 0.52884411838355 0.99948359582200 0.42660791635239 107.868 12 Ag 0.47115588161645 0.49948359582200 0.07339208364761 107.868 13 As 0.77855845314979 0.91631132174075 0.64932308324200 74.922 14 As 0.22144154685021 0.41631132174075 0.85067691675800 74.922 15 As 0.22144154685021 0.08368867825925 0.35067691675800 74.922 16 As 0.77855845314979 0.58368867825925 0.14932308324200 74.922 17 As 0.83854749548579 0.05021297576459 0.86495349705668 74.922 18 As 0.16145250451421 0.55021297576459 0.63504650294332 74.922 19 As 0.16145250451421 0.94978702423541 0.13504650294332 74.922 20 As 0.83854749548579 0.44978702423541 0.36495349705668 74.922 21 As 0.89119507124014 0.66694639514847 0.00249201318953 74.922 22 As 0.10880492875986 0.16694639514847 0.49750798681047 74.922 23 As 0.10880492875986 0.33305360485153 0.99750798681047 74.922 24 As 0.89119507124014 0.83305360485153 0.50249201318953 74.922 25 Se 0.95979468790804 0.76709331106920 0.65887860205289 78.960 26 Se 0.04020531209196 0.26709331106920 0.84112139794711 78.960 27 Se 0.04020531209196 0.23290668893080 0.34112139794711 78.960 28 Se 0.95979468790804 0.73290668893080 0.15887860205289 78.960 29 Se 0.41442943132538 0.26302315938092 0.45239090038681 78.960 30 Se 0.58557056867462 0.76302315938092 0.04760909961319 78.960 31 Se 0.58557056867462 0.73697684061908 0.54760909961319 78.960 32 Se 0.41442943132538 0.23697684061908 0.95239090038681 78.960 33 Se 0.88442896662440 0.79445287778041 0.80498406071209 78.960 34 Se 0.11557103337560 0.29445287778041 0.69501593928791 78.960 35 Se 0.11557103337560 0.20554712221959 0.19501593928791 78.960 36 Se 0.88442896662440 0.70554712221959 0.30498406071209 78.960 37 Se 0.65400481443136 0.17609691188071 0.72547454429730 78.960 38 Se 0.34599518556864 0.67609691188071 0.77452545570270 78.960 39 Se 0.34599518556864 0.82390308811929 0.27452545570270 78.960 40 Se 0.65400481443136 0.32390308811929 0.22547454429730 78.960 41 Se 0.72272298278209 0.89759472344082 0.91788500291646 78.960 42 Se 0.27727701721791 0.39759472344082 0.58211499708354 78.960 43 Se 0.27727701721791 0.10240527655918 0.08211499708354 78.960 44 Se 0.72272298278209 0.60240527655918 0.41788500291646 78.960 45 Se 0.24513592640162 0.91959619702860 0.54341105093619 78.960 46 Se 0.75486407359838 0.41959619702860 0.95658894906381 78.960 47 Se 0.75486407359838 0.08040380297140 0.45658894906381 78.960 48 Se 0.24513592640162 0.58040380297140 0.04341105093619 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.474232598041155 0.000000000000000 0.000000000000000 b 0.000000000000000 15.455093200000004 0.000000000000000 c -10.831743220793276 0.000000000000000 14.302137595736237 Atomic positions (fractional): 1 Rb 0.41756227801942 0.05455189716194 0.76602269539995 85.468 > 1 2 Rb 0.41756227801942 0.55455189716194 0.76602269539995 85.468 > 1 3 Rb 0.58243772198058 0.30455189716194 0.73397730460005 85.468 > 3 4 Rb 0.58243772198058 0.80455189716194 0.73397730460005 85.468 > 3 5 Rb 0.58243772198058 0.44544810283806 0.23397730460005 85.468 > 5 6 Rb 0.58243772198058 0.94544810283806 0.23397730460005 85.468 > 5 7 Rb 0.41756227801942 0.19544810283806 0.26602269539995 85.468 > 7 8 Rb 0.41756227801942 0.69544810283806 0.26602269539995 85.468 > 7 9 Rb 0.21935063191111 0.31286645276363 0.38901637267174 85.468 > 9 10 Rb 0.21935063191111 0.81286645276363 0.38901637267174 85.468 > 9 11 Rb 0.78064936808889 0.06286645276363 0.11098362732826 85.468 > 11 12 Rb 0.78064936808889 0.56286645276363 0.11098362732826 85.468 > 11 13 Rb 0.78064936808889 0.18713354723637 0.61098362732826 85.468 > 13 14 Rb 0.78064936808889 0.68713354723637 0.61098362732826 85.468 > 13 15 Rb 0.21935063191111 0.43713354723637 0.88901637267174 85.468 > 15 16 Rb 0.21935063191111 0.93713354723637 0.88901637267174 85.468 > 15 17 Ag 0.47115588161645 0.00025820208900 0.57339208364761 107.868 > 17 18 Ag 0.47115588161645 0.50025820208900 0.57339208364761 107.868 > 17 19 Ag 0.52884411838355 0.25025820208900 0.92660791635239 107.868 > 19 20 Ag 0.52884411838355 0.75025820208900 0.92660791635239 107.868 > 19 21 Ag 0.52884411838355 0.49974179791100 0.42660791635239 107.868 > 21 22 Ag 0.52884411838355 0.99974179791100 0.42660791635239 107.868 > 21 23 Ag 0.47115588161645 0.24974179791100 0.07339208364761 107.868 > 23 24 Ag 0.47115588161645 0.74974179791100 0.07339208364761 107.868 > 23 25 As 0.77855845314979 0.45815566087038 0.64932308324200 74.922 > 25 26 As 0.77855845314979 0.95815566087038 0.64932308324200 74.922 > 25 27 As 0.22144154685021 0.20815566087038 0.85067691675800 74.922 > 27 28 As 0.22144154685021 0.70815566087038 0.85067691675800 74.922 > 27 29 As 0.22144154685021 0.04184433912962 0.35067691675800 74.922 > 29 30 As 0.22144154685021 0.54184433912962 0.35067691675800 74.922 > 29 31 As 0.77855845314979 0.29184433912962 0.14932308324200 74.922 > 31 32 As 0.77855845314979 0.79184433912962 0.14932308324200 74.922 > 31 33 As 0.83854749548579 0.02510648788230 0.86495349705668 74.922 > 33 34 As 0.83854749548579 0.52510648788230 0.86495349705668 74.922 > 33 35 As 0.16145250451421 0.27510648788230 0.63504650294332 74.922 > 35 36 As 0.16145250451421 0.77510648788230 0.63504650294332 74.922 > 35 37 As 0.16145250451421 0.47489351211770 0.13504650294332 74.922 > 37 38 As 0.16145250451421 0.97489351211770 0.13504650294332 74.922 > 37 39 As 0.83854749548579 0.22489351211770 0.36495349705668 74.922 > 39 40 As 0.83854749548579 0.72489351211770 0.36495349705668 74.922 > 39 41 As 0.89119507124014 0.33347319757424 0.00249201318953 74.922 > 41 42 As 0.89119507124014 0.83347319757424 0.00249201318953 74.922 > 41 43 As 0.10880492875986 0.08347319757424 0.49750798681047 74.922 > 43 44 As 0.10880492875986 0.58347319757424 0.49750798681047 74.922 > 43 45 As 0.10880492875986 0.16652680242576 0.99750798681047 74.922 > 45 46 As 0.10880492875986 0.66652680242576 0.99750798681047 74.922 > 45 47 As 0.89119507124014 0.41652680242576 0.50249201318953 74.922 > 47 48 As 0.89119507124014 0.91652680242576 0.50249201318953 74.922 > 47 49 Se 0.95979468790804 0.38354665553460 0.65887860205289 78.960 > 49 50 Se 0.95979468790804 0.88354665553460 0.65887860205289 78.960 > 49 51 Se 0.04020531209196 0.13354665553460 0.84112139794711 78.960 > 51 52 Se 0.04020531209196 0.63354665553460 0.84112139794711 78.960 > 51 53 Se 0.04020531209196 0.11645334446540 0.34112139794711 78.960 > 53 54 Se 0.04020531209196 0.61645334446540 0.34112139794711 78.960 > 53 55 Se 0.95979468790804 0.36645334446540 0.15887860205289 78.960 > 55 56 Se 0.95979468790804 0.86645334446540 0.15887860205289 78.960 > 55 57 Se 0.41442943132538 0.13151157969046 0.45239090038681 78.960 > 57 58 Se 0.41442943132538 0.63151157969046 0.45239090038681 78.960 > 57 59 Se 0.58557056867462 0.38151157969046 0.04760909961319 78.960 > 59 60 Se 0.58557056867462 0.88151157969046 0.04760909961319 78.960 > 59 61 Se 0.58557056867462 0.36848842030954 0.54760909961319 78.960 > 61 62 Se 0.58557056867462 0.86848842030954 0.54760909961319 78.960 > 61 63 Se 0.41442943132538 0.11848842030954 0.95239090038681 78.960 > 63 64 Se 0.41442943132538 0.61848842030954 0.95239090038681 78.960 > 63 65 Se 0.88442896662440 0.39722643889020 0.80498406071209 78.960 > 65 66 Se 0.88442896662440 0.89722643889020 0.80498406071209 78.960 > 65 67 Se 0.11557103337560 0.14722643889021 0.69501593928791 78.960 > 67 68 Se 0.11557103337560 0.64722643889021 0.69501593928791 78.960 > 67 69 Se 0.11557103337560 0.10277356110980 0.19501593928791 78.960 > 69 70 Se 0.11557103337560 0.60277356110979 0.19501593928791 78.960 > 69 71 Se 0.88442896662440 0.35277356110980 0.30498406071209 78.960 > 71 72 Se 0.88442896662440 0.85277356110980 0.30498406071209 78.960 > 71 73 Se 0.65400481443136 0.08804845594036 0.72547454429730 78.960 > 73 74 Se 0.65400481443136 0.58804845594036 0.72547454429730 78.960 > 73 75 Se 0.34599518556864 0.33804845594036 0.77452545570270 78.960 > 75 76 Se 0.34599518556864 0.83804845594036 0.77452545570270 78.960 > 75 77 Se 0.34599518556864 0.41195154405964 0.27452545570270 78.960 > 77 78 Se 0.34599518556864 0.91195154405964 0.27452545570270 78.960 > 77 79 Se 0.65400481443136 0.16195154405964 0.22547454429730 78.960 > 79 80 Se 0.65400481443136 0.66195154405964 0.22547454429730 78.960 > 79 81 Se 0.72272298278209 0.44879736172041 0.91788500291646 78.960 > 81 82 Se 0.72272298278209 0.94879736172041 0.91788500291646 78.960 > 81 83 Se 0.27727701721791 0.19879736172041 0.58211499708354 78.960 > 83 84 Se 0.27727701721791 0.69879736172041 0.58211499708354 78.960 > 83 85 Se 0.27727701721791 0.05120263827959 0.08211499708354 78.960 > 85 86 Se 0.27727701721791 0.55120263827959 0.08211499708354 78.960 > 85 87 Se 0.72272298278209 0.30120263827959 0.41788500291646 78.960 > 87 88 Se 0.72272298278209 0.80120263827959 0.41788500291646 78.960 > 87 89 Se 0.24513592640162 0.45979809851430 0.54341105093619 78.960 > 89 90 Se 0.24513592640162 0.95979809851430 0.54341105093619 78.960 > 89 91 Se 0.75486407359838 0.20979809851430 0.95658894906381 78.960 > 91 92 Se 0.75486407359838 0.70979809851430 0.95658894906381 78.960 > 91 93 Se 0.75486407359838 0.04020190148570 0.45658894906381 78.960 > 93 94 Se 0.75486407359838 0.54020190148570 0.45658894906381 78.960 > 93 95 Se 0.24513592640162 0.29020190148570 0.04341105093619 78.960 > 95 96 Se 0.24513592640162 0.79020190148570 0.04341105093619 78.960 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0113394 0.0000000 -0.9069913 0.0000000 6.5657536 0.0000000 -0.9069931 0.0000000 8.1010929 -------------------------- Born effective charges -------------------------- 1 Rb 1.3184147 -0.1005429 0.0162093 -0.2500870 1.3091598 -0.0237352 -0.0443470 0.1082504 1.2348414 2 Rb 1.3184147 0.1005429 0.0162093 0.2500870 1.3091598 0.0237352 -0.0443470 -0.1082504 1.2348414 3 Rb 1.3184147 -0.1005429 0.0162093 -0.2500870 1.3091598 -0.0237352 -0.0443470 0.1082504 1.2348414 4 Rb 1.3184147 0.1005429 0.0162093 0.2500870 1.3091598 0.0237352 -0.0443470 -0.1082504 1.2348414 5 Rb 1.1584098 0.0770162 0.0433889 0.1810478 1.5959537 0.1074240 0.1367142 -0.1913130 1.2645305 6 Rb 1.1584098 -0.0770162 0.0433889 -0.1810478 1.5959537 -0.1074240 0.1367142 0.1913130 1.2645305 7 Rb 1.1584098 0.0770162 0.0433889 0.1810478 1.5959537 0.1074240 0.1367142 -0.1913130 1.2645305 8 Rb 1.1584098 -0.0770162 0.0433889 -0.1810478 1.5959537 -0.1074240 0.1367142 0.1913130 1.2645305 9 Ag 0.9684914 -0.2553819 0.1453806 -0.0820985 0.6289622 0.0456101 0.0188600 -0.1337191 0.8162942 10 Ag 0.9684914 0.2553819 0.1453806 0.0820985 0.6289622 -0.0456101 0.0188600 0.1337191 0.8162942 11 Ag 0.9684914 -0.2553819 0.1453806 -0.0820985 0.6289622 0.0456101 0.0188600 -0.1337191 0.8162942 12 Ag 0.9684914 0.2553819 0.1453806 0.0820985 0.6289622 -0.0456101 0.0188600 0.1337191 0.8162942 13 As 3.1800780 -0.3551262 0.2116087 -0.9004729 0.6618054 0.0689596 0.0192501 0.8111774 3.0271427 14 As 3.1800780 0.3551262 0.2116087 0.9004729 0.6618054 -0.0689596 0.0192501 -0.8111774 3.0271427 15 As 3.1800780 -0.3551262 0.2116087 -0.9004729 0.6618054 0.0689596 0.0192501 0.8111774 3.0271427 16 As 3.1800780 0.3551262 0.2116087 0.9004729 0.6618054 -0.0689596 0.0192501 -0.8111774 3.0271427 17 As 2.0392628 -0.0451911 -0.7137519 0.5342269 2.0168965 -0.1690973 -1.1235888 -0.1638604 1.6791397 18 As 2.0392628 0.0451911 -0.7137519 -0.5342269 2.0168965 0.1690973 -1.1235888 0.1638604 1.6791397 19 As 2.0392628 -0.0451911 -0.7137519 0.5342269 2.0168965 -0.1690973 -1.1235888 -0.1638604 1.6791397 20 As 2.0392628 0.0451911 -0.7137519 -0.5342269 2.0168965 0.1690973 -1.1235888 0.1638604 1.6791397 21 As 0.4609922 0.9907887 -0.3504855 0.3261157 2.5327038 -0.1358181 0.6918203 -0.0971038 2.1974919 22 As 0.4609922 -0.9907887 -0.3504855 -0.3261157 2.5327038 0.1358181 0.6918203 0.0971038 2.1974919 23 As 0.4609922 0.9907887 -0.3504855 0.3261157 2.5327038 -0.1358181 0.6918203 -0.0971038 2.1974919 24 As 0.4609922 -0.9907887 -0.3504855 -0.3261157 2.5327038 0.1358181 0.6918203 0.0971038 2.1974919 25 Se -1.8894026 0.4824469 0.2238107 0.5899629 -0.9261745 0.2087307 0.3985068 0.0661649 -1.7688205 26 Se -1.8894026 -0.4824469 0.2238107 -0.5899629 -0.9261745 -0.2087307 0.3985068 -0.0661649 -1.7688205 27 Se -1.8894026 0.4824469 0.2238107 0.5899629 -0.9261745 0.2087307 0.3985068 0.0661649 -1.7688205 28 Se -1.8894026 -0.4824469 0.2238107 -0.5899629 -0.9261745 -0.2087307 0.3985068 -0.0661649 -1.7688205 29 Se -2.0328170 -0.2834942 -0.4489287 0.1705824 -1.3208002 -0.0526125 -0.4097758 -0.5400228 -1.9040404 30 Se -2.0328170 0.2834942 -0.4489287 -0.1705824 -1.3208002 0.0526125 -0.4097758 0.5400228 -1.9040404 31 Se -2.0328170 -0.2834942 -0.4489287 0.1705824 -1.3208002 -0.0526125 -0.4097758 -0.5400228 -1.9040404 32 Se -2.0328170 0.2834942 -0.4489287 -0.1705824 -1.3208002 0.0526125 -0.4097758 0.5400228 -1.9040404 33 Se -0.9464693 0.4240223 0.5359118 0.1143308 -0.9769554 -0.3487600 0.5461186 -0.4015213 -2.0799945 34 Se -0.9464693 -0.4240223 0.5359118 -0.1143308 -0.9769554 0.3487600 0.5461186 0.4015213 -2.0799945 35 Se -0.9464693 0.4240223 0.5359118 0.1143308 -0.9769554 -0.3487600 0.5461186 -0.4015213 -2.0799945 36 Se -0.9464693 -0.4240223 0.5359118 -0.1143308 -0.9769554 0.3487600 0.5461186 0.4015213 -2.0799945 37 Se -1.4954838 0.3522094 0.0453128 0.3785723 -1.4187419 0.1923926 -0.0609701 0.3233383 -1.9284633 38 Se -1.4954838 -0.3522094 0.0453128 -0.3785723 -1.4187419 -0.1923926 -0.0609701 -0.3233383 -1.9284633 39 Se -1.4954838 0.3522094 0.0453128 0.3785723 -1.4187419 0.1923926 -0.0609701 0.3233383 -1.9284633 40 Se -1.4954838 -0.3522094 0.0453128 -0.3785723 -1.4187419 -0.1923926 -0.0609701 -0.3233383 -1.9284633 41 Se -1.0787371 -0.6687649 0.3479484 0.0518507 -1.9685571 0.6045917 0.1170354 0.9165918 -1.1847802 42 Se -1.0787371 0.6687649 0.3479484 -0.0518507 -1.9685571 -0.6045917 0.1170354 -0.9165918 -1.1847802 43 Se -1.0787371 -0.6687649 0.3479484 0.0518507 -1.9685571 0.6045917 0.1170354 0.9165918 -1.1847802 44 Se -1.0787371 0.6687649 0.3479484 -0.0518507 -1.9685571 -0.6045917 0.1170354 -0.9165918 -1.1847802 45 Se -1.6827391 0.7285147 -0.0564052 0.7805804 -2.1342522 0.3855096 -0.2896236 0.4076408 -1.3533414 46 Se -1.6827391 -0.7285147 -0.0564052 -0.7805804 -2.1342522 -0.3855096 -0.2896236 -0.4076408 -1.3533414 47 Se -1.6827391 0.7285147 -0.0564052 0.7805804 -2.1342522 0.3855096 -0.2896236 0.4076408 -1.3533414 48 Se -1.6827391 -0.7285147 -0.0564052 -0.7805804 -2.1342522 -0.3855096 -0.2896236 -0.4076408 -1.3533414 ---------------------------------------------------------------------------- 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] 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] [-0.0060 0.0000 0.0080] [ 0.0060 0.0000 -0.0080] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:28:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:28:09]------------------------- 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 12.474232598041155 0.000000000000000 0.000000000000000 b 0.000000000000000 7.727546600000002 0.000000000000000 c -10.831743220793276 0.000000000000000 14.302137595736237 Atomic positions (fractional): 1 Rb 0.41756227801942 0.10910379432388 0.76602269539995 85.468 2 Rb 0.58243772198058 0.60910379432388 0.73397730460005 85.468 3 Rb 0.58243772198058 0.89089620567612 0.23397730460005 85.468 4 Rb 0.41756227801942 0.39089620567612 0.26602269539995 85.468 5 Rb 0.21935063191111 0.62573290552725 0.38901637267174 85.468 6 Rb 0.78064936808889 0.12573290552725 0.11098362732826 85.468 7 Rb 0.78064936808889 0.37426709447275 0.61098362732826 85.468 8 Rb 0.21935063191111 0.87426709447275 0.88901637267174 85.468 9 Ag 0.47115588161645 0.00051640417800 0.57339208364761 107.868 10 Ag 0.52884411838355 0.50051640417800 0.92660791635239 107.868 11 Ag 0.52884411838355 0.99948359582200 0.42660791635239 107.868 12 Ag 0.47115588161645 0.49948359582200 0.07339208364761 107.868 13 As 0.77855845314979 0.91631132174075 0.64932308324200 74.922 14 As 0.22144154685021 0.41631132174075 0.85067691675800 74.922 15 As 0.22144154685021 0.08368867825925 0.35067691675800 74.922 16 As 0.77855845314979 0.58368867825925 0.14932308324200 74.922 17 As 0.83854749548579 0.05021297576459 0.86495349705668 74.922 18 As 0.16145250451421 0.55021297576459 0.63504650294332 74.922 19 As 0.16145250451421 0.94978702423541 0.13504650294332 74.922 20 As 0.83854749548579 0.44978702423541 0.36495349705668 74.922 21 As 0.89119507124014 0.66694639514847 0.00249201318953 74.922 22 As 0.10880492875986 0.16694639514847 0.49750798681047 74.922 23 As 0.10880492875986 0.33305360485153 0.99750798681047 74.922 24 As 0.89119507124014 0.83305360485153 0.50249201318953 74.922 25 Se 0.95979468790804 0.76709331106920 0.65887860205289 78.960 26 Se 0.04020531209196 0.26709331106920 0.84112139794711 78.960 27 Se 0.04020531209196 0.23290668893080 0.34112139794711 78.960 28 Se 0.95979468790804 0.73290668893080 0.15887860205289 78.960 29 Se 0.41442943132538 0.26302315938092 0.45239090038681 78.960 30 Se 0.58557056867462 0.76302315938092 0.04760909961319 78.960 31 Se 0.58557056867462 0.73697684061908 0.54760909961319 78.960 32 Se 0.41442943132538 0.23697684061908 0.95239090038681 78.960 33 Se 0.88442896662440 0.79445287778041 0.80498406071209 78.960 34 Se 0.11557103337560 0.29445287778041 0.69501593928791 78.960 35 Se 0.11557103337560 0.20554712221959 0.19501593928791 78.960 36 Se 0.88442896662440 0.70554712221959 0.30498406071209 78.960 37 Se 0.65400481443136 0.17609691188071 0.72547454429730 78.960 38 Se 0.34599518556864 0.67609691188071 0.77452545570270 78.960 39 Se 0.34599518556864 0.82390308811929 0.27452545570270 78.960 40 Se 0.65400481443136 0.32390308811929 0.22547454429730 78.960 41 Se 0.72272298278209 0.89759472344082 0.91788500291646 78.960 42 Se 0.27727701721791 0.39759472344082 0.58211499708354 78.960 43 Se 0.27727701721791 0.10240527655918 0.08211499708354 78.960 44 Se 0.72272298278209 0.60240527655918 0.41788500291646 78.960 45 Se 0.24513592640162 0.91959619702860 0.54341105093619 78.960 46 Se 0.75486407359838 0.41959619702860 0.95658894906381 78.960 47 Se 0.75486407359838 0.08040380297140 0.45658894906381 78.960 48 Se 0.24513592640162 0.58040380297140 0.04341105093619 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.474232598041155 0.000000000000000 0.000000000000000 b 0.000000000000000 15.455093200000004 0.000000000000000 c -10.831743220793276 0.000000000000000 14.302137595736237 Atomic positions (fractional): 1 Rb 0.41756227801942 0.05455189716194 0.76602269539995 85.468 > 1 2 Rb 0.41756227801942 0.55455189716194 0.76602269539995 85.468 > 1 3 Rb 0.58243772198058 0.30455189716194 0.73397730460005 85.468 > 3 4 Rb 0.58243772198058 0.80455189716194 0.73397730460005 85.468 > 3 5 Rb 0.58243772198058 0.44544810283806 0.23397730460005 85.468 > 5 6 Rb 0.58243772198058 0.94544810283806 0.23397730460005 85.468 > 5 7 Rb 0.41756227801942 0.19544810283806 0.26602269539995 85.468 > 7 8 Rb 0.41756227801942 0.69544810283806 0.26602269539995 85.468 > 7 9 Rb 0.21935063191111 0.31286645276363 0.38901637267174 85.468 > 9 10 Rb 0.21935063191111 0.81286645276363 0.38901637267174 85.468 > 9 11 Rb 0.78064936808889 0.06286645276363 0.11098362732826 85.468 > 11 12 Rb 0.78064936808889 0.56286645276363 0.11098362732826 85.468 > 11 13 Rb 0.78064936808889 0.18713354723637 0.61098362732826 85.468 > 13 14 Rb 0.78064936808889 0.68713354723637 0.61098362732826 85.468 > 13 15 Rb 0.21935063191111 0.43713354723637 0.88901637267174 85.468 > 15 16 Rb 0.21935063191111 0.93713354723637 0.88901637267174 85.468 > 15 17 Ag 0.47115588161645 0.00025820208900 0.57339208364761 107.868 > 17 18 Ag 0.47115588161645 0.50025820208900 0.57339208364761 107.868 > 17 19 Ag 0.52884411838355 0.25025820208900 0.92660791635239 107.868 > 19 20 Ag 0.52884411838355 0.75025820208900 0.92660791635239 107.868 > 19 21 Ag 0.52884411838355 0.49974179791100 0.42660791635239 107.868 > 21 22 Ag 0.52884411838355 0.99974179791100 0.42660791635239 107.868 > 21 23 Ag 0.47115588161645 0.24974179791100 0.07339208364761 107.868 > 23 24 Ag 0.47115588161645 0.74974179791100 0.07339208364761 107.868 > 23 25 As 0.77855845314979 0.45815566087038 0.64932308324200 74.922 > 25 26 As 0.77855845314979 0.95815566087038 0.64932308324200 74.922 > 25 27 As 0.22144154685021 0.20815566087038 0.85067691675800 74.922 > 27 28 As 0.22144154685021 0.70815566087038 0.85067691675800 74.922 > 27 29 As 0.22144154685021 0.04184433912962 0.35067691675800 74.922 > 29 30 As 0.22144154685021 0.54184433912962 0.35067691675800 74.922 > 29 31 As 0.77855845314979 0.29184433912962 0.14932308324200 74.922 > 31 32 As 0.77855845314979 0.79184433912962 0.14932308324200 74.922 > 31 33 As 0.83854749548579 0.02510648788230 0.86495349705668 74.922 > 33 34 As 0.83854749548579 0.52510648788230 0.86495349705668 74.922 > 33 35 As 0.16145250451421 0.27510648788230 0.63504650294332 74.922 > 35 36 As 0.16145250451421 0.77510648788230 0.63504650294332 74.922 > 35 37 As 0.16145250451421 0.47489351211770 0.13504650294332 74.922 > 37 38 As 0.16145250451421 0.97489351211770 0.13504650294332 74.922 > 37 39 As 0.83854749548579 0.22489351211770 0.36495349705668 74.922 > 39 40 As 0.83854749548579 0.72489351211770 0.36495349705668 74.922 > 39 41 As 0.89119507124014 0.33347319757424 0.00249201318953 74.922 > 41 42 As 0.89119507124014 0.83347319757424 0.00249201318953 74.922 > 41 43 As 0.10880492875986 0.08347319757424 0.49750798681047 74.922 > 43 44 As 0.10880492875986 0.58347319757424 0.49750798681047 74.922 > 43 45 As 0.10880492875986 0.16652680242576 0.99750798681047 74.922 > 45 46 As 0.10880492875986 0.66652680242576 0.99750798681047 74.922 > 45 47 As 0.89119507124014 0.41652680242576 0.50249201318953 74.922 > 47 48 As 0.89119507124014 0.91652680242576 0.50249201318953 74.922 > 47 49 Se 0.95979468790804 0.38354665553460 0.65887860205289 78.960 > 49 50 Se 0.95979468790804 0.88354665553460 0.65887860205289 78.960 > 49 51 Se 0.04020531209196 0.13354665553460 0.84112139794711 78.960 > 51 52 Se 0.04020531209196 0.63354665553460 0.84112139794711 78.960 > 51 53 Se 0.04020531209196 0.11645334446540 0.34112139794711 78.960 > 53 54 Se 0.04020531209196 0.61645334446540 0.34112139794711 78.960 > 53 55 Se 0.95979468790804 0.36645334446540 0.15887860205289 78.960 > 55 56 Se 0.95979468790804 0.86645334446540 0.15887860205289 78.960 > 55 57 Se 0.41442943132538 0.13151157969046 0.45239090038681 78.960 > 57 58 Se 0.41442943132538 0.63151157969046 0.45239090038681 78.960 > 57 59 Se 0.58557056867462 0.38151157969046 0.04760909961319 78.960 > 59 60 Se 0.58557056867462 0.88151157969046 0.04760909961319 78.960 > 59 61 Se 0.58557056867462 0.36848842030954 0.54760909961319 78.960 > 61 62 Se 0.58557056867462 0.86848842030954 0.54760909961319 78.960 > 61 63 Se 0.41442943132538 0.11848842030954 0.95239090038681 78.960 > 63 64 Se 0.41442943132538 0.61848842030954 0.95239090038681 78.960 > 63 65 Se 0.88442896662440 0.39722643889020 0.80498406071209 78.960 > 65 66 Se 0.88442896662440 0.89722643889020 0.80498406071209 78.960 > 65 67 Se 0.11557103337560 0.14722643889021 0.69501593928791 78.960 > 67 68 Se 0.11557103337560 0.64722643889021 0.69501593928791 78.960 > 67 69 Se 0.11557103337560 0.10277356110980 0.19501593928791 78.960 > 69 70 Se 0.11557103337560 0.60277356110979 0.19501593928791 78.960 > 69 71 Se 0.88442896662440 0.35277356110980 0.30498406071209 78.960 > 71 72 Se 0.88442896662440 0.85277356110980 0.30498406071209 78.960 > 71 73 Se 0.65400481443136 0.08804845594036 0.72547454429730 78.960 > 73 74 Se 0.65400481443136 0.58804845594036 0.72547454429730 78.960 > 73 75 Se 0.34599518556864 0.33804845594036 0.77452545570270 78.960 > 75 76 Se 0.34599518556864 0.83804845594036 0.77452545570270 78.960 > 75 77 Se 0.34599518556864 0.41195154405964 0.27452545570270 78.960 > 77 78 Se 0.34599518556864 0.91195154405964 0.27452545570270 78.960 > 77 79 Se 0.65400481443136 0.16195154405964 0.22547454429730 78.960 > 79 80 Se 0.65400481443136 0.66195154405964 0.22547454429730 78.960 > 79 81 Se 0.72272298278209 0.44879736172041 0.91788500291646 78.960 > 81 82 Se 0.72272298278209 0.94879736172041 0.91788500291646 78.960 > 81 83 Se 0.27727701721791 0.19879736172041 0.58211499708354 78.960 > 83 84 Se 0.27727701721791 0.69879736172041 0.58211499708354 78.960 > 83 85 Se 0.27727701721791 0.05120263827959 0.08211499708354 78.960 > 85 86 Se 0.27727701721791 0.55120263827959 0.08211499708354 78.960 > 85 87 Se 0.72272298278209 0.30120263827959 0.41788500291646 78.960 > 87 88 Se 0.72272298278209 0.80120263827959 0.41788500291646 78.960 > 87 89 Se 0.24513592640162 0.45979809851430 0.54341105093619 78.960 > 89 90 Se 0.24513592640162 0.95979809851430 0.54341105093619 78.960 > 89 91 Se 0.75486407359838 0.20979809851430 0.95658894906381 78.960 > 91 92 Se 0.75486407359838 0.70979809851430 0.95658894906381 78.960 > 91 93 Se 0.75486407359838 0.04020190148570 0.45658894906381 78.960 > 93 94 Se 0.75486407359838 0.54020190148570 0.45658894906381 78.960 > 93 95 Se 0.24513592640162 0.29020190148570 0.04341105093619 78.960 > 95 96 Se 0.24513592640162 0.79020190148570 0.04341105093619 78.960 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0113394 0.0000000 -0.9069913 0.0000000 6.5657536 0.0000000 -0.9069931 0.0000000 8.1010929 -------------------------- Born effective charges -------------------------- 1 Rb 1.3184147 -0.1005429 0.0162093 -0.2500870 1.3091598 -0.0237352 -0.0443470 0.1082504 1.2348414 2 Rb 1.3184147 0.1005429 0.0162093 0.2500870 1.3091598 0.0237352 -0.0443470 -0.1082504 1.2348414 3 Rb 1.3184147 -0.1005429 0.0162093 -0.2500870 1.3091598 -0.0237352 -0.0443470 0.1082504 1.2348414 4 Rb 1.3184147 0.1005429 0.0162093 0.2500870 1.3091598 0.0237352 -0.0443470 -0.1082504 1.2348414 5 Rb 1.1584098 0.0770162 0.0433889 0.1810478 1.5959537 0.1074240 0.1367142 -0.1913130 1.2645305 6 Rb 1.1584098 -0.0770162 0.0433889 -0.1810478 1.5959537 -0.1074240 0.1367142 0.1913130 1.2645305 7 Rb 1.1584098 0.0770162 0.0433889 0.1810478 1.5959537 0.1074240 0.1367142 -0.1913130 1.2645305 8 Rb 1.1584098 -0.0770162 0.0433889 -0.1810478 1.5959537 -0.1074240 0.1367142 0.1913130 1.2645305 9 Ag 0.9684914 -0.2553819 0.1453806 -0.0820985 0.6289622 0.0456101 0.0188600 -0.1337191 0.8162942 10 Ag 0.9684914 0.2553819 0.1453806 0.0820985 0.6289622 -0.0456101 0.0188600 0.1337191 0.8162942 11 Ag 0.9684914 -0.2553819 0.1453806 -0.0820985 0.6289622 0.0456101 0.0188600 -0.1337191 0.8162942 12 Ag 0.9684914 0.2553819 0.1453806 0.0820985 0.6289622 -0.0456101 0.0188600 0.1337191 0.8162942 13 As 3.1800780 -0.3551262 0.2116087 -0.9004729 0.6618054 0.0689596 0.0192501 0.8111774 3.0271427 14 As 3.1800780 0.3551262 0.2116087 0.9004729 0.6618054 -0.0689596 0.0192501 -0.8111774 3.0271427 15 As 3.1800780 -0.3551262 0.2116087 -0.9004729 0.6618054 0.0689596 0.0192501 0.8111774 3.0271427 16 As 3.1800780 0.3551262 0.2116087 0.9004729 0.6618054 -0.0689596 0.0192501 -0.8111774 3.0271427 17 As 2.0392628 -0.0451911 -0.7137519 0.5342269 2.0168965 -0.1690973 -1.1235888 -0.1638604 1.6791397 18 As 2.0392628 0.0451911 -0.7137519 -0.5342269 2.0168965 0.1690973 -1.1235888 0.1638604 1.6791397 19 As 2.0392628 -0.0451911 -0.7137519 0.5342269 2.0168965 -0.1690973 -1.1235888 -0.1638604 1.6791397 20 As 2.0392628 0.0451911 -0.7137519 -0.5342269 2.0168965 0.1690973 -1.1235888 0.1638604 1.6791397 21 As 0.4609922 0.9907887 -0.3504855 0.3261157 2.5327038 -0.1358181 0.6918203 -0.0971038 2.1974919 22 As 0.4609922 -0.9907887 -0.3504855 -0.3261157 2.5327038 0.1358181 0.6918203 0.0971038 2.1974919 23 As 0.4609922 0.9907887 -0.3504855 0.3261157 2.5327038 -0.1358181 0.6918203 -0.0971038 2.1974919 24 As 0.4609922 -0.9907887 -0.3504855 -0.3261157 2.5327038 0.1358181 0.6918203 0.0971038 2.1974919 25 Se -1.8894026 0.4824469 0.2238107 0.5899629 -0.9261745 0.2087307 0.3985068 0.0661649 -1.7688205 26 Se -1.8894026 -0.4824469 0.2238107 -0.5899629 -0.9261745 -0.2087307 0.3985068 -0.0661649 -1.7688205 27 Se -1.8894026 0.4824469 0.2238107 0.5899629 -0.9261745 0.2087307 0.3985068 0.0661649 -1.7688205 28 Se -1.8894026 -0.4824469 0.2238107 -0.5899629 -0.9261745 -0.2087307 0.3985068 -0.0661649 -1.7688205 29 Se -2.0328170 -0.2834942 -0.4489287 0.1705824 -1.3208002 -0.0526125 -0.4097758 -0.5400228 -1.9040404 30 Se -2.0328170 0.2834942 -0.4489287 -0.1705824 -1.3208002 0.0526125 -0.4097758 0.5400228 -1.9040404 31 Se -2.0328170 -0.2834942 -0.4489287 0.1705824 -1.3208002 -0.0526125 -0.4097758 -0.5400228 -1.9040404 32 Se -2.0328170 0.2834942 -0.4489287 -0.1705824 -1.3208002 0.0526125 -0.4097758 0.5400228 -1.9040404 33 Se -0.9464693 0.4240223 0.5359118 0.1143308 -0.9769554 -0.3487600 0.5461186 -0.4015213 -2.0799945 34 Se -0.9464693 -0.4240223 0.5359118 -0.1143308 -0.9769554 0.3487600 0.5461186 0.4015213 -2.0799945 35 Se -0.9464693 0.4240223 0.5359118 0.1143308 -0.9769554 -0.3487600 0.5461186 -0.4015213 -2.0799945 36 Se -0.9464693 -0.4240223 0.5359118 -0.1143308 -0.9769554 0.3487600 0.5461186 0.4015213 -2.0799945 37 Se -1.4954838 0.3522094 0.0453128 0.3785723 -1.4187419 0.1923926 -0.0609701 0.3233383 -1.9284633 38 Se -1.4954838 -0.3522094 0.0453128 -0.3785723 -1.4187419 -0.1923926 -0.0609701 -0.3233383 -1.9284633 39 Se -1.4954838 0.3522094 0.0453128 0.3785723 -1.4187419 0.1923926 -0.0609701 0.3233383 -1.9284633 40 Se -1.4954838 -0.3522094 0.0453128 -0.3785723 -1.4187419 -0.1923926 -0.0609701 -0.3233383 -1.9284633 41 Se -1.0787371 -0.6687649 0.3479484 0.0518507 -1.9685571 0.6045917 0.1170354 0.9165918 -1.1847802 42 Se -1.0787371 0.6687649 0.3479484 -0.0518507 -1.9685571 -0.6045917 0.1170354 -0.9165918 -1.1847802 43 Se -1.0787371 -0.6687649 0.3479484 0.0518507 -1.9685571 0.6045917 0.1170354 0.9165918 -1.1847802 44 Se -1.0787371 0.6687649 0.3479484 -0.0518507 -1.9685571 -0.6045917 0.1170354 -0.9165918 -1.1847802 45 Se -1.6827391 0.7285147 -0.0564052 0.7805804 -2.1342522 0.3855096 -0.2896236 0.4076408 -1.3533414 46 Se -1.6827391 -0.7285147 -0.0564052 -0.7805804 -2.1342522 -0.3855096 -0.2896236 -0.4076408 -1.3533414 47 Se -1.6827391 0.7285147 -0.0564052 0.7805804 -2.1342522 0.3855096 -0.2896236 0.4076408 -1.3533414 48 Se -1.6827391 -0.7285147 -0.0564052 -0.7805804 -2.1342522 -0.3855096 -0.2896236 -0.4076408 -1.3533414 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.37, Number of G-points: 309, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| -0.000 ( 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 0.555 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.809 ( 0.000 0.000 0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.304 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.481 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 6.695 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 0.000) 0.000 7.066 ( 0.000 0.000 0.000) 0.000 7.107 ( 0.000 0.000 0.000) 0.000 7.163 ( 0.000 0.000 0.000) 0.000 7.319 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.382 ( 0.000 0.000 0.000) 0.000 7.405 ( 0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 0.000) 0.000 7.483 ( 0.000 0.000 0.000) 0.000 7.577 ( 0.000 0.000 0.000) 0.000 7.666 ( 0.000 0.000 0.000) 0.000 7.809 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 7.873 ( 0.000 0.000 0.000) 0.000 7.921 ( 0.000 0.000 0.000) 0.000 7.951 ( 0.000 0.000 0.000) 0.000 8.054 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.203 ( 7.040 0.000 5.401) 8.873 0.319 ( 9.651 0.000 11.940) 15.352 0.383 ( 10.164 0.000 11.718) 15.512 0.560 ( 2.653 0.000 -1.909) 3.269 0.686 ( -0.917 0.000 -10.535) 10.575 0.728 ( -4.806 0.000 -1.193) 4.951 0.732 ( -2.321 0.000 -0.342) 2.346 0.838 ( -0.030 0.000 -0.619) 0.620 0.860 ( 1.240 0.000 3.799) 3.996 0.865 ( -2.559 0.000 -1.601) 3.018 0.880 ( -0.165 0.000 -0.420) 0.451 0.987 ( -0.729 0.000 -2.064) 2.189 0.997 ( 1.613 0.000 -4.541) 4.819 1.025 ( -3.052 0.000 1.721) 3.504 1.052 ( -2.719 0.000 3.815) 4.685 1.097 ( -4.676 0.000 2.554) 5.328 1.148 ( 0.949 0.000 0.537) 1.090 1.188 ( 0.870 0.000 2.322) 2.480 1.196 ( 2.794 0.000 0.067) 2.795 1.264 ( 4.176 0.000 -0.639) 4.225 1.288 ( 3.024 0.000 -0.583) 3.080 1.338 ( -0.810 0.000 -0.629) 1.026 1.342 ( -1.234 0.000 1.435) 1.892 1.345 ( -0.026 0.000 -1.918) 1.918 1.395 ( -1.712 0.000 0.448) 1.769 1.407 ( -1.167 0.000 0.593) 1.309 1.434 ( -0.907 0.000 -0.989) 1.342 1.471 ( -1.201 0.000 0.336) 1.247 1.501 ( -2.408 0.000 0.814) 2.542 1.563 ( -2.733 0.000 -2.423) 3.652 1.597 ( 1.807 0.000 -0.048) 1.807 1.635 ( 0.459 0.000 -3.226) 3.258 1.661 ( -2.157 0.000 -1.995) 2.938 1.684 ( 4.052 0.000 -3.356) 5.261 1.741 ( -1.294 0.000 -0.381) 1.349 1.747 ( -0.149 0.000 -1.231) 1.240 1.798 ( 3.455 0.000 -0.968) 3.588 1.838 ( -1.947 0.000 5.202) 5.554 1.845 ( 0.560 0.000 1.184) 1.310 1.872 ( 1.858 0.000 -0.684) 1.980 1.889 ( -0.396 0.000 -0.677) 0.784 1.930 ( -2.047 0.000 0.713) 2.167 1.946 ( -0.899 0.000 -0.709) 1.145 1.977 ( -1.337 0.000 2.268) 2.633 2.014 ( 2.493 0.000 1.317) 2.819 2.056 ( -0.749 0.000 -1.682) 1.841 2.085 ( 0.093 0.000 1.529) 1.532 2.103 ( -3.761 0.000 -1.017) 3.896 2.147 ( -2.834 0.000 0.705) 2.920 2.149 ( -2.295 0.000 0.651) 2.386 2.171 ( -2.337 0.000 1.752) 2.921 2.193 ( 1.539 0.000 1.696) 2.290 2.214 ( 2.771 0.000 -1.717) 3.260 2.264 ( 1.914 0.000 -4.478) 4.870 2.272 ( -0.539 0.000 -0.570) 0.784 2.273 ( -2.361 0.000 1.266) 2.680 2.390 ( -0.373 0.000 -1.795) 1.833 2.394 ( 0.654 0.000 -0.881) 1.098 2.472 ( 1.260 0.000 1.014) 1.617 2.488 ( 0.524 0.000 2.585) 2.637 2.513 ( 0.191 0.000 1.100) 1.117 2.548 ( -0.233 0.000 -0.466) 0.521 2.625 ( -0.228 0.000 -1.433) 1.451 2.664 ( -1.176 0.000 1.154) 1.648 2.669 ( 0.203 0.000 0.086) 0.221 2.686 ( 1.023 0.000 -0.529) 1.152 2.730 ( 0.673 0.000 0.411) 0.789 2.758 ( 0.968 0.000 -0.550) 1.113 2.820 ( 2.384 0.000 -1.055) 2.606 2.849 ( 0.265 0.000 -2.731) 2.744 2.877 ( 0.348 0.000 0.127) 0.371 2.913 ( -1.962 0.000 0.837) 2.133 2.953 ( -1.342 0.000 1.177) 1.785 2.962 ( 0.962 0.000 -1.338) 1.648 2.968 ( 0.475 0.000 1.659) 1.726 2.987 ( -1.983 0.000 1.177) 2.305 3.073 ( 0.148 0.000 2.042) 2.048 3.077 ( 0.769 0.000 -0.563) 0.953 3.105 ( 2.166 0.000 -2.050) 2.982 3.127 ( 1.542 0.000 0.326) 1.576 3.164 ( 1.443 0.000 1.406) 2.014 3.180 ( -0.282 0.000 -0.463) 0.542 3.244 ( -0.239 0.000 -1.796) 1.811 3.258 ( -1.564 0.000 0.185) 1.575 3.333 ( -0.074 0.000 -0.452) 0.458 3.361 ( -0.373 0.000 -2.382) 2.411 3.418 ( 0.633 0.000 0.659) 0.913 3.430 ( -0.475 0.000 -0.144) 0.496 3.606 ( -0.783 0.000 0.747) 1.082 3.623 ( 0.119 0.000 0.496) 0.510 3.658 ( -0.611 0.000 0.198) 0.642 3.679 ( 0.509 0.000 1.633) 1.711 3.822 ( 1.832 0.000 -0.272) 1.852 3.924 ( -0.357 0.000 -0.149) 0.386 3.947 ( 0.969 0.000 1.081) 1.451 4.043 ( -1.270 0.000 -1.549) 2.003 4.085 ( 2.419 0.000 -0.741) 2.530 4.096 ( -0.218 0.000 -1.001) 1.025 4.142 ( 1.117 0.000 0.700) 1.318 4.158 ( 0.385 0.000 -0.245) 0.456 4.188 ( -0.833 0.000 -0.721) 1.102 4.208 ( 0.796 0.000 0.388) 0.886 4.331 ( -0.156 0.000 -0.392) 0.422 4.352 ( 0.761 0.000 0.470) 0.895 4.449 ( 0.171 0.000 0.229) 0.285 4.502 ( -0.655 0.000 -0.579) 0.874 4.584 ( 0.099 0.000 0.216) 0.238 4.589 ( -0.418 0.000 -0.255) 0.489 5.773 ( 1.056 0.000 -1.927) 2.197 5.823 ( 0.717 0.000 0.530) 0.891 5.922 ( -1.112 0.000 -0.607) 1.267 6.026 ( 2.662 0.000 2.609) 3.727 6.255 ( -0.226 0.000 0.255) 0.341 6.279 ( 0.201 0.000 0.081) 0.217 6.280 ( 0.065 0.000 -0.404) 0.409 6.320 ( -0.082 0.000 0.440) 0.448 6.411 ( 0.416 0.000 0.454) 0.616 6.477 ( 0.287 0.000 -0.473) 0.553 6.546 ( 2.056 0.000 1.842) 2.761 6.589 ( -0.348 0.000 -1.411) 1.453 6.636 ( -0.059 0.000 0.169) 0.179 6.645 ( 0.340 0.000 0.143) 0.369 6.723 ( -0.246 0.000 0.141) 0.284 6.745 ( 0.477 0.000 -0.054) 0.480 7.051 ( -0.555 0.000 -0.167) 0.580 7.079 ( 0.512 0.000 0.445) 0.679 7.112 ( 0.275 0.000 0.500) 0.571 7.160 ( -0.193 0.000 -0.331) 0.384 7.318 ( -0.155 0.000 0.134) 0.205 7.323 ( 0.131 0.000 -0.450) 0.469 7.342 ( -0.148 0.000 0.825) 0.838 7.391 ( -0.765 0.000 -0.583) 0.961 7.462 ( -1.064 0.000 0.078) 1.067 7.475 ( -0.961 0.000 0.089) 0.965 7.553 ( -1.390 0.000 -1.591) 2.112 7.592 ( -1.404 0.000 2.824) 3.153 7.683 ( 1.247 0.000 1.091) 1.657 7.789 ( 0.363 0.000 -3.175) 3.196 7.827 ( -3.086 0.000 0.731) 3.171 7.828 ( -1.033 0.000 -1.341) 1.693 7.878 ( -0.601 0.000 1.588) 1.698 7.964 ( 1.589 0.000 -0.685) 1.730 8.036 ( -1.473 0.000 0.580) 1.583 8.090 ( -0.400 0.000 2.851) 2.879 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.347 ( 5.468 0.000 1.480) 5.665 0.486 ( -3.803 0.000 1.587) 4.121 0.572 ( -1.330 0.000 -2.056) 2.448 0.574 ( 1.954 0.000 -4.184) 4.618 0.581 ( 2.819 0.000 9.665) 10.067 0.631 ( -3.532 0.000 1.349) 3.781 0.785 ( 8.561 0.000 -6.834) 10.954 0.803 ( -0.922 0.000 -1.149) 1.473 0.862 ( 2.597 0.000 -0.557) 2.656 0.872 ( 0.081 0.000 2.106) 2.107 0.910 ( -0.544 0.000 0.865) 1.022 0.927 ( -5.823 0.000 3.326) 6.706 0.932 ( -1.686 0.000 -2.515) 3.028 1.005 ( -1.455 0.000 -0.878) 1.699 1.047 ( 0.236 0.000 -0.316) 0.394 1.102 ( 0.121 0.000 4.440) 4.442 1.153 ( -0.150 0.000 -1.820) 1.827 1.237 ( 1.705 0.000 2.748) 3.233 1.255 ( 2.908 0.000 1.912) 3.480 1.288 ( -0.898 0.000 -1.596) 1.832 1.304 ( 0.490 0.000 0.330) 0.591 1.323 ( -1.465 0.000 1.662) 2.216 1.333 ( -1.121 0.000 -2.449) 2.693 1.346 ( 0.766 0.000 -1.186) 1.412 1.393 ( -0.991 0.000 -0.762) 1.250 1.397 ( 0.701 0.000 0.096) 0.707 1.410 ( -0.318 0.000 1.182) 1.224 1.413 ( -3.672 0.000 -2.177) 4.269 1.483 ( 3.348 0.000 0.845) 3.453 1.532 ( 0.449 0.000 -1.302) 1.377 1.586 ( -3.876 0.000 -1.221) 4.064 1.597 ( -0.548 0.000 -1.288) 1.400 1.628 ( 0.786 0.000 0.426) 0.894 1.709 ( -1.336 0.000 -0.984) 1.659 1.720 ( -0.770 0.000 0.229) 0.803 1.761 ( 6.426 0.000 -1.924) 6.707 1.843 ( 0.676 0.000 1.871) 1.989 1.846 ( -4.482 0.000 1.518) 4.732 1.856 ( -1.871 0.000 1.756) 2.566 1.877 ( 1.712 0.000 -1.308) 2.155 1.880 ( 2.513 0.000 -0.923) 2.678 1.923 ( -1.459 0.000 2.281) 2.708 1.930 ( 1.909 0.000 -3.110) 3.649 1.939 ( -3.420 0.000 -0.715) 3.494 1.979 ( -2.177 0.000 -2.114) 3.034 2.053 ( 1.201 0.000 -0.217) 1.221 2.088 ( -0.967 0.000 1.261) 1.589 2.097 ( -0.620 0.000 -0.397) 0.736 2.116 ( -1.144 0.000 0.169) 1.157 2.134 ( -1.152 0.000 3.480) 3.666 2.165 ( -0.875 0.000 1.180) 1.469 2.220 ( -0.290 0.000 -1.257) 1.290 2.244 ( 0.305 0.000 -1.531) 1.561 2.258 ( -0.345 0.000 -0.211) 0.405 2.258 ( 1.759 0.000 -2.027) 2.684 2.270 ( 2.244 0.000 3.696) 4.324 2.345 ( -1.885 0.000 -0.411) 1.929 2.377 ( -0.574 0.000 -2.471) 2.537 2.492 ( -0.126 0.000 1.015) 1.022 2.514 ( 0.020 0.000 -0.794) 0.794 2.541 ( 1.308 0.000 1.413) 1.926 2.563 ( 1.041 0.000 1.906) 2.172 2.603 ( -0.947 0.000 -1.229) 1.552 2.660 ( -0.279 0.000 -0.426) 0.509 2.664 ( -0.711 0.000 1.493) 1.653 2.710 ( 1.698 0.000 -0.492) 1.768 2.744 ( -0.201 0.000 1.151) 1.169 2.755 ( 0.988 0.000 -2.171) 2.385 2.831 ( 0.114 0.000 -0.855) 0.863 2.844 ( 1.390 0.000 -0.719) 1.565 2.881 ( -0.115 0.000 0.183) 0.216 2.900 ( -0.800 0.000 1.126) 1.381 2.948 ( -0.416 0.000 -1.344) 1.407 2.959 ( 0.229 0.000 0.999) 1.025 2.964 ( -0.344 0.000 -0.861) 0.927 2.988 ( -0.395 0.000 0.712) 0.814 3.098 ( 1.741 0.000 0.359) 1.778 3.100 ( 0.338 0.000 1.204) 1.251 3.113 ( 0.358 0.000 -0.154) 0.390 3.150 ( 0.636 0.000 0.267) 0.689 3.158 ( -1.257 0.000 -0.363) 1.308 3.199 ( 0.737 0.000 0.359) 0.820 3.223 ( -0.018 0.000 -0.899) 0.899 3.232 ( -0.773 0.000 -0.657) 1.014 3.329 ( -0.682 0.000 -0.844) 1.085 3.333 ( 0.345 0.000 -0.070) 0.352 3.423 ( -0.241 0.000 0.015) 0.241 3.433 ( 0.313 0.000 0.313) 0.442 3.601 ( -0.469 0.000 0.234) 0.524 3.632 ( 0.113 0.000 0.446) 0.460 3.653 ( -0.279 0.000 0.199) 0.343 3.705 ( 0.348 0.000 1.004) 1.063 3.845 ( 0.879 0.000 0.018) 0.880 3.912 ( -0.487 0.000 -0.237) 0.542 3.974 ( 0.553 0.000 0.747) 0.929 4.012 ( -0.445 0.000 -0.862) 0.970 4.081 ( -0.126 0.000 -0.632) 0.645 4.112 ( 0.935 0.000 0.178) 0.952 4.159 ( 0.115 0.000 -0.249) 0.275 4.168 ( -0.546 0.000 -0.370) 0.660 4.170 ( 0.966 0.000 0.531) 1.102 4.222 ( 0.270 0.000 0.249) 0.367 4.323 ( -0.116 0.000 -0.279) 0.302 4.368 ( 0.465 0.000 0.271) 0.538 4.453 ( 0.073 0.000 0.080) 0.109 4.485 ( -0.469 0.000 -0.382) 0.605 4.579 ( -0.291 0.000 -0.172) 0.338 4.588 ( 0.062 0.000 0.129) 0.143 5.769 ( 0.263 0.000 -0.520) 0.583 5.838 ( 0.359 0.000 0.289) 0.461 5.907 ( -0.317 0.000 -0.187) 0.368 6.093 ( 1.483 0.000 1.747) 2.291 6.251 ( -0.360 0.000 0.030) 0.361 6.276 ( 0.025 0.000 -0.217) 0.219 6.281 ( 0.045 0.000 -0.048) 0.066 6.327 ( 0.159 0.000 0.257) 0.302 6.424 ( 0.373 0.000 0.319) 0.491 6.479 ( 0.185 0.000 -0.022) 0.187 6.567 ( -0.484 0.000 -0.717) 0.865 6.600 ( 1.531 0.000 0.943) 1.798 6.639 ( 0.248 0.000 0.143) 0.286 6.651 ( -0.058 0.000 0.235) 0.242 6.721 ( -0.043 0.000 -0.018) 0.047 6.751 ( 0.253 0.000 -0.065) 0.261 7.044 ( -0.221 0.000 -0.040) 0.224 7.090 ( 0.207 0.000 0.206) 0.292 7.127 ( 0.549 0.000 0.657) 0.856 7.148 ( -0.562 0.000 -0.576) 0.805 7.319 ( 0.014 0.000 0.196) 0.196 7.321 ( 0.079 0.000 -0.178) 0.194 7.351 ( 0.189 0.000 0.478) 0.514 7.371 ( -0.637 0.000 -0.423) 0.764 7.434 ( -1.663 0.000 -0.449) 1.723 7.462 ( -0.495 0.000 -0.001) 0.495 7.518 ( -0.405 0.000 -0.933) 1.017 7.602 ( -0.092 0.000 0.634) 0.640 7.728 ( 2.024 0.000 1.714) 2.652 7.756 ( -0.228 0.000 -1.675) 1.691 7.784 ( -2.009 0.000 -1.681) 2.620 7.796 ( -1.210 0.000 0.334) 1.255 7.886 ( -0.251 0.000 0.661) 0.707 7.976 ( 0.634 0.000 -0.312) 0.707 8.025 ( -0.391 0.000 0.096) 0.403 8.112 ( 0.142 0.000 0.807) 0.819 ======================= Grid point 5 (4/32) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.230 ( 0.000 10.860 0.000) 10.860 0.293 ( 0.000 12.718 0.000) 12.718 0.436 ( 0.000 18.033 0.000) 18.033 0.571 ( 0.000 2.552 0.000) 2.552 0.696 ( 0.000 -3.213 0.000) 3.213 0.782 ( 0.000 1.815 0.000) 1.815 0.800 ( 0.000 -0.433 0.000) 0.433 0.810 ( 0.000 -1.164 0.000) 1.164 0.878 ( 0.000 3.782 0.000) 3.782 0.910 ( 0.000 4.071 0.000) 4.071 0.915 ( 0.000 -3.632 0.000) 3.632 1.005 ( 0.000 3.717 0.000) 3.717 1.012 ( 0.000 -0.723 0.000) 0.723 1.032 ( 0.000 0.696 0.000) 0.696 1.042 ( 0.000 -0.325 0.000) 0.325 1.133 ( 0.000 0.551 0.000) 0.551 1.173 ( 0.000 0.515 0.000) 0.515 1.190 ( 0.000 -0.068 0.000) 0.068 1.217 ( 0.000 2.799 0.000) 2.799 1.227 ( 0.000 2.223 0.000) 2.223 1.255 ( 0.000 -0.970 0.000) 0.970 1.272 ( 0.000 -4.011 0.000) 4.011 1.338 ( 0.000 0.543 0.000) 0.543 1.370 ( 0.000 -4.430 0.000) 4.430 1.402 ( 0.000 0.872 0.000) 0.872 1.431 ( 0.000 -1.227 0.000) 1.227 1.444 ( 0.000 -3.307 0.000) 3.307 1.475 ( 0.000 3.177 0.000) 3.177 1.487 ( 0.000 -2.776 0.000) 2.776 1.563 ( 0.000 -3.564 0.000) 3.564 1.575 ( 0.000 -2.302 0.000) 2.302 1.581 ( 0.000 1.222 0.000) 1.222 1.682 ( 0.000 -3.286 0.000) 3.286 1.711 ( 0.000 -2.588 0.000) 2.588 1.733 ( 0.000 -0.098 0.000) 0.098 1.746 ( 0.000 -0.711 0.000) 0.711 1.761 ( 0.000 0.098 0.000) 0.098 1.825 ( 0.000 0.987 0.000) 0.987 1.831 ( 0.000 -0.133 0.000) 0.133 1.866 ( 0.000 2.561 0.000) 2.561 1.882 ( 0.000 -1.135 0.000) 1.135 1.923 ( 0.000 -3.630 0.000) 3.630 1.954 ( 0.000 -1.501 0.000) 1.501 1.985 ( 0.000 1.421 0.000) 1.421 1.985 ( 0.000 1.536 0.000) 1.536 2.036 ( 0.000 -0.557 0.000) 0.557 2.111 ( 0.000 3.342 0.000) 3.342 2.131 ( 0.000 0.249 0.000) 0.249 2.134 ( 0.000 -1.208 0.000) 1.208 2.169 ( 0.000 -0.709 0.000) 0.709 2.201 ( 0.000 0.167 0.000) 0.167 2.226 ( 0.000 0.070 0.000) 0.070 2.260 ( 0.000 3.809 0.000) 3.809 2.291 ( 0.000 0.365 0.000) 0.365 2.308 ( 0.000 2.223 0.000) 2.223 2.335 ( 0.000 1.401 0.000) 1.401 2.406 ( 0.000 0.993 0.000) 0.993 2.409 ( 0.000 -1.991 0.000) 1.991 2.455 ( 0.000 -1.577 0.000) 1.577 2.465 ( 0.000 4.097 0.000) 4.097 2.500 ( 0.000 -0.210 0.000) 0.210 2.580 ( 0.000 2.154 0.000) 2.154 2.620 ( 0.000 -1.852 0.000) 1.852 2.634 ( 0.000 -0.860 0.000) 0.860 2.669 ( 0.000 -1.587 0.000) 1.587 2.679 ( 0.000 -0.193 0.000) 0.193 2.722 ( 0.000 -1.383 0.000) 1.383 2.769 ( 0.000 1.839 0.000) 1.839 2.825 ( 0.000 -1.956 0.000) 1.956 2.835 ( 0.000 0.675 0.000) 0.675 2.886 ( 0.000 1.139 0.000) 1.139 2.909 ( 0.000 -1.313 0.000) 1.313 2.915 ( 0.000 -0.328 0.000) 0.328 2.950 ( 0.000 -0.596 0.000) 0.596 2.958 ( 0.000 0.474 0.000) 0.474 2.983 ( 0.000 1.388 0.000) 1.388 3.041 ( 0.000 -1.827 0.000) 1.827 3.063 ( 0.000 0.369 0.000) 0.369 3.076 ( 0.000 -0.046 0.000) 0.046 3.134 ( 0.000 -0.433 0.000) 0.433 3.141 ( 0.000 1.639 0.000) 1.639 3.185 ( 0.000 -0.219 0.000) 0.219 3.246 ( 0.000 -1.268 0.000) 1.268 3.265 ( 0.000 0.781 0.000) 0.781 3.337 ( 0.000 -0.183 0.000) 0.183 3.385 ( 0.000 -1.773 0.000) 1.773 3.391 ( 0.000 1.084 0.000) 1.084 3.447 ( 0.000 0.596 0.000) 0.596 3.605 ( 0.000 -0.154 0.000) 0.154 3.623 ( 0.000 -1.039 0.000) 1.039 3.668 ( 0.000 0.443 0.000) 0.443 3.670 ( 0.000 0.332 0.000) 0.332 3.811 ( 0.000 0.780 0.000) 0.780 3.916 ( 0.000 -0.575 0.000) 0.575 3.950 ( 0.000 1.097 0.000) 1.097 4.027 ( 0.000 0.132 0.000) 0.132 4.065 ( 0.000 -0.129 0.000) 0.129 4.121 ( 0.000 -0.490 0.000) 0.490 4.150 ( 0.000 0.115 0.000) 0.115 4.173 ( 0.000 -0.847 0.000) 0.847 4.191 ( 0.000 -0.527 0.000) 0.527 4.193 ( 0.000 -0.773 0.000) 0.773 4.338 ( 0.000 0.187 0.000) 0.187 4.339 ( 0.000 -0.204 0.000) 0.204 4.466 ( 0.000 0.256 0.000) 0.256 4.471 ( 0.000 0.010 0.000) 0.010 4.581 ( 0.000 -0.012 0.000) 0.012 4.594 ( 0.000 -0.005 0.000) 0.005 5.774 ( 0.000 -0.202 0.000) 0.202 5.805 ( 0.000 -0.534 0.000) 0.534 5.957 ( 0.000 0.032 0.000) 0.032 6.016 ( 0.000 -1.357 0.000) 1.357 6.243 ( 0.000 -0.772 0.000) 0.772 6.275 ( 0.000 -0.173 0.000) 0.173 6.313 ( 0.000 0.618 0.000) 0.618 6.397 ( 0.000 -0.802 0.000) 0.802 6.443 ( 0.000 -0.064 0.000) 0.064 6.494 ( 0.000 -1.353 0.000) 1.353 6.557 ( 0.000 0.548 0.000) 0.548 6.616 ( 0.000 0.969 0.000) 0.969 6.637 ( 0.000 -0.376 0.000) 0.376 6.638 ( 0.000 -0.254 0.000) 0.254 6.697 ( 0.000 0.255 0.000) 0.255 6.741 ( 0.000 -0.005 0.000) 0.005 7.065 ( 0.000 0.970 0.000) 0.970 7.068 ( 0.000 0.236 0.000) 0.236 7.113 ( 0.000 -0.137 0.000) 0.137 7.155 ( 0.000 -0.708 0.000) 0.708 7.304 ( 0.000 -1.086 0.000) 1.086 7.315 ( 0.000 -1.531 0.000) 1.531 7.330 ( 0.000 -0.518 0.000) 0.518 7.369 ( 0.000 -2.013 0.000) 2.013 7.413 ( 0.000 1.648 0.000) 1.648 7.479 ( 0.000 0.429 0.000) 0.429 7.479 ( 0.000 -0.312 0.000) 0.312 7.566 ( 0.000 -1.184 0.000) 1.184 7.678 ( 0.000 0.919 0.000) 0.919 7.780 ( 0.000 -1.812 0.000) 1.812 7.842 ( 0.000 0.266 0.000) 0.266 7.866 ( 0.000 -0.013 0.000) 0.013 7.910 ( 0.000 -0.434 0.000) 0.434 7.977 ( 0.000 -1.623 0.000) 1.623 7.978 ( 0.000 1.747 0.000) 1.747 8.056 ( 0.000 0.086 0.000) 0.086 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 3.908 8.442 3.934) 10.100 0.399 ( 4.841 6.213 9.929) 12.674 0.505 ( -0.089 5.221 1.802) 5.524 0.605 ( 4.599 6.413 0.438) 7.903 0.666 ( -0.344 0.423 -1.461) 1.560 0.716 ( 0.399 2.009 -8.264) 8.514 0.804 ( 0.341 -1.351 -0.713) 1.565 0.820 ( -1.976 3.973 -0.048) 4.437 0.856 ( 0.232 -0.222 2.378) 2.400 0.903 ( -1.783 2.645 1.606) 3.571 0.934 ( 0.423 -0.863 -1.952) 2.176 0.958 ( -3.184 2.689 -1.171) 4.329 1.009 ( 1.032 -0.025 -2.288) 2.511 1.021 ( -1.520 0.526 -1.036) 1.913 1.051 ( -0.210 0.661 3.592) 3.659 1.092 ( -4.107 -0.195 1.767) 4.475 1.170 ( -1.846 -0.357 -1.129) 2.193 1.197 ( 1.571 -1.720 -1.102) 2.577 1.216 ( 0.199 0.618 -0.229) 0.688 1.243 ( 0.097 -0.087 0.906) 0.916 1.260 ( 3.295 0.076 0.288) 3.308 1.309 ( 1.954 -0.835 0.881) 2.300 1.342 ( 0.286 0.352 -0.316) 0.552 1.347 ( -0.746 -0.601 0.480) 1.072 1.376 ( -2.000 -2.308 0.781) 3.153 1.413 ( -1.067 -1.526 -1.651) 2.488 1.458 ( -2.013 1.930 1.098) 2.997 1.462 ( -2.691 -1.914 -0.166) 3.307 1.485 ( 2.473 0.102 0.390) 2.505 1.554 ( 0.019 -2.036 -0.964) 2.252 1.576 ( 0.042 -1.274 0.935) 1.581 1.626 ( 3.224 0.674 -0.556) 3.340 1.656 ( -1.230 -0.269 -4.294) 4.475 1.684 ( -1.423 -1.227 -1.109) 2.182 1.717 ( -0.324 -0.102 -0.034) 0.341 1.748 ( 1.480 -3.148 -1.001) 3.620 1.762 ( 1.827 -1.385 -1.632) 2.814 1.807 ( -1.153 -1.464 0.781) 2.021 1.852 ( 0.722 -0.240 -0.538) 0.932 1.868 ( -1.379 0.704 2.958) 3.339 1.895 ( 1.149 0.560 -0.087) 1.281 1.926 ( -0.350 -1.604 0.270) 1.664 1.968 ( -1.545 -0.903 0.510) 1.861 1.976 ( -1.017 1.397 0.777) 1.894 2.012 ( 0.586 0.090 1.067) 1.220 2.019 ( -0.345 -2.005 0.880) 2.217 2.105 ( -1.957 0.651 -1.149) 2.361 2.111 ( -1.420 2.485 0.454) 2.899 2.129 ( -1.085 -0.261 0.722) 1.329 2.181 ( -0.473 0.934 0.644) 1.229 2.188 ( -1.740 0.416 0.658) 1.906 2.217 ( -0.129 0.204 -1.900) 1.915 2.227 ( 0.279 3.094 0.103) 3.108 2.264 ( 0.647 1.185 -3.978) 4.201 2.306 ( -0.893 2.169 0.622) 2.427 2.320 ( -0.584 2.947 0.503) 3.046 2.400 ( -1.162 0.640 -1.816) 2.249 2.417 ( -0.074 -1.145 0.703) 1.345 2.469 ( 0.546 -0.172 0.896) 1.064 2.479 ( 1.995 1.697 0.212) 2.628 2.512 ( 0.125 -0.254 1.980) 2.000 2.578 ( 0.062 1.900 -0.211) 1.913 2.619 ( -0.112 -0.714 -0.505) 0.881 2.637 ( 0.262 -1.156 0.548) 1.306 2.657 ( -0.751 -1.566 -0.392) 1.780 2.692 ( 1.228 0.111 0.439) 1.309 2.731 ( 1.435 -0.866 -0.743) 1.834 2.766 ( -0.187 1.151 -0.588) 1.306 2.804 ( 0.873 -1.798 -2.042) 2.857 2.845 ( 0.569 0.230 -0.748) 0.968 2.891 ( -0.664 0.835 0.838) 1.357 2.900 ( -0.497 -0.142 0.490) 0.712 2.932 ( -0.208 -1.454 1.304) 1.965 2.948 ( 0.692 -0.917 0.168) 1.161 2.972 ( 0.105 0.501 -0.163) 0.537 2.978 ( -0.336 -0.003 0.625) 0.710 3.062 ( 0.264 -0.484 0.350) 0.653 3.076 ( 1.481 -0.973 0.609) 1.873 3.085 ( 1.224 0.042 0.970) 1.562 3.139 ( 0.282 -0.080 0.379) 0.479 3.166 ( 0.636 -0.577 -0.050) 0.861 3.178 ( 0.409 0.432 -0.497) 0.775 3.230 ( -0.327 -0.838 -1.236) 1.529 3.268 ( -0.239 0.766 -0.176) 0.822 3.328 ( -0.107 -0.377 -0.682) 0.787 3.375 ( -0.453 1.210 -1.703) 2.138 3.387 ( 0.231 -1.808 -0.194) 1.832 3.448 ( -0.106 0.747 0.482) 0.896 3.605 ( -0.841 -0.129 0.857) 1.208 3.620 ( -0.196 -0.561 0.121) 0.606 3.664 ( -0.516 0.414 0.165) 0.682 3.680 ( 0.368 0.086 1.264) 1.319 3.825 ( 1.465 0.429 -0.059) 1.528 3.919 ( -0.036 -0.456 0.085) 0.465 3.957 ( 0.449 0.890 0.750) 1.248 4.031 ( -0.227 -0.891 -1.099) 1.433 4.067 ( 1.171 0.353 0.481) 1.315 4.124 ( -0.625 0.008 -1.566) 1.686 4.142 ( 0.592 0.019 0.403) 0.716 4.159 ( 0.126 0.070 -0.269) 0.306 4.183 ( -0.738 -0.485 -0.428) 0.981 4.200 ( 0.547 -0.721 0.431) 1.003 4.335 ( -0.101 0.297 -0.294) 0.430 4.350 ( 0.582 -0.232 0.633) 0.891 4.457 ( -0.105 0.561 -0.031) 0.572 4.481 ( -0.036 -0.919 -0.013) 0.920 4.587 ( 0.309 -0.018 0.094) 0.324 4.589 ( -0.351 0.082 -0.224) 0.424 5.771 ( 0.359 -0.117 -0.799) 0.884 5.815 ( 0.642 -0.672 0.434) 1.025 5.936 ( -1.247 0.548 -0.843) 1.601 6.028 ( 1.217 -0.970 1.147) 1.933 6.244 ( 0.015 -0.713 0.101) 0.721 6.274 ( -0.302 -0.194 0.205) 0.413 6.310 ( -0.216 0.862 -0.272) 0.930 6.359 ( -2.374 1.244 -1.344) 2.998 6.425 ( 0.077 1.035 -0.155) 1.049 6.502 ( -1.797 1.370 1.587) 2.761 6.520 ( 2.734 -0.675 -2.158) 3.548 6.613 ( 0.069 1.248 -0.074) 1.252 6.633 ( -0.052 -0.302 0.121) 0.329 6.642 ( 0.394 -0.268 -0.058) 0.480 6.716 ( 0.166 -0.393 0.378) 0.570 6.744 ( 0.403 -0.125 -0.107) 0.436 7.057 ( -0.404 0.486 -0.248) 0.679 7.085 ( 0.562 0.541 0.751) 1.082 7.111 ( 0.120 -0.097 0.285) 0.324 7.154 ( -0.288 -0.614 -0.101) 0.686 7.304 ( -0.077 -0.987 0.297) 1.034 7.318 ( -0.198 -0.830 -0.494) 0.986 7.334 ( 0.586 -0.619 0.548) 1.013 7.367 ( -0.108 -1.675 -0.462) 1.741 7.458 ( -0.697 -1.043 1.070) 1.649 7.471 ( -0.987 0.397 -0.003) 1.064 7.520 ( 2.304 -2.823 2.447) 4.389 7.543 ( -1.099 -0.937 -1.290) 1.936 7.691 ( 1.023 0.629 0.883) 1.491 7.776 ( 0.520 -1.221 -1.554) 2.044 7.824 ( -0.523 0.081 -1.612) 1.697 7.855 ( -2.380 0.609 -0.547) 2.517 7.897 ( -2.667 1.636 1.353) 3.409 7.928 ( 0.135 -1.609 1.242) 2.038 8.051 ( 0.423 -0.019 -0.627) 0.756 8.054 ( 1.493 -1.255 1.698) 2.586 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 6.596 5.750 1.165) 8.828 0.473 ( -1.695 1.181 0.667) 2.171 0.573 ( 0.264 0.627 -1.511) 1.657 0.615 ( 0.223 3.173 -3.941) 5.065 0.624 ( -0.514 3.648 8.263) 9.047 0.687 ( -0.450 3.642 0.173) 3.674 0.773 ( -3.352 -0.560 -3.552) 4.916 0.818 ( 1.446 1.860 -0.327) 2.379 0.872 ( 0.947 0.149 -0.745) 1.214 0.897 ( 0.158 1.282 2.018) 2.396 0.913 ( -1.216 1.210 1.799) 2.486 0.954 ( 0.666 2.726 -1.518) 3.190 0.965 ( -0.562 2.202 -1.461) 2.702 0.994 ( 0.985 -1.354 -1.927) 2.553 1.039 ( -3.551 0.741 0.792) 3.712 1.103 ( -0.016 0.030 3.764) 3.764 1.139 ( 0.094 -1.247 -2.188) 2.520 1.209 ( 0.317 -5.356 0.376) 5.378 1.245 ( 2.530 -0.774 1.839) 3.222 1.266 ( 0.897 1.537 1.332) 2.223 1.293 ( 0.265 -0.160 -0.659) 0.728 1.309 ( -0.597 0.086 -0.809) 1.009 1.333 ( -2.590 -0.717 -1.247) 2.963 1.348 ( -0.439 -1.026 -0.973) 1.481 1.378 ( 1.704 -0.985 0.424) 2.013 1.388 ( 0.258 -0.503 -0.585) 0.814 1.407 ( -1.264 0.386 0.438) 1.392 1.481 ( 0.375 2.976 2.535) 3.927 1.511 ( 1.201 1.794 0.186) 2.167 1.542 ( -0.612 -1.442 -0.092) 1.569 1.588 ( -0.385 -0.225 -1.374) 1.444 1.593 ( 0.198 -0.626 -2.286) 2.379 1.620 ( -0.875 2.452 -0.177) 2.610 1.653 ( -1.809 -1.076 -0.938) 2.304 1.746 ( 3.862 -1.108 -1.177) 4.187 1.765 ( 0.356 -3.152 -0.213) 3.179 1.780 ( 1.025 -0.661 1.497) 1.931 1.804 ( 0.113 -5.048 0.826) 5.117 1.858 ( 0.504 -1.330 -1.611) 2.149 1.870 ( -1.990 0.676 1.194) 2.417 1.882 ( -1.852 1.039 -0.116) 2.127 1.917 ( -0.775 -0.368 -0.517) 1.002 1.936 ( -0.751 1.188 0.251) 1.428 1.956 ( -1.672 -0.461 0.390) 1.778 2.006 ( 0.282 0.623 -0.513) 0.855 2.056 ( -0.419 -1.958 1.801) 2.693 2.073 ( 1.497 0.383 -2.291) 2.763 2.080 ( -2.198 1.098 0.601) 2.530 2.119 ( -0.989 0.807 0.798) 1.506 2.166 ( -1.040 3.131 0.197) 3.305 2.169 ( -0.539 0.724 0.025) 0.903 2.203 ( -0.009 -0.159 -0.238) 0.287 2.244 ( 0.965 0.228 -1.703) 1.971 2.266 ( -0.386 1.794 1.813) 2.580 2.293 ( 1.122 2.517 -2.245) 3.554 2.343 ( 1.735 3.282 2.092) 4.261 2.359 ( -1.722 0.553 0.564) 1.894 2.404 ( -1.190 0.951 -2.152) 2.637 2.475 ( 0.053 -0.310 0.580) 0.660 2.502 ( 0.371 -1.115 -0.340) 1.223 2.549 ( 1.212 0.586 1.491) 2.009 2.577 ( -0.583 0.428 -0.040) 0.724 2.617 ( 0.095 1.042 0.253) 1.077 2.643 ( -0.275 -1.246 -0.112) 1.281 2.650 ( 0.143 -1.064 0.587) 1.224 2.719 ( 0.958 0.513 0.094) 1.091 2.739 ( 0.666 -0.796 -0.624) 1.211 2.752 ( 0.031 0.084 -0.896) 0.901 2.799 ( 0.605 -2.271 -0.871) 2.507 2.849 ( 0.693 0.576 -0.405) 0.988 2.887 ( -0.834 0.692 0.888) 1.401 2.905 ( 0.221 -0.169 0.959) 0.998 2.929 ( -0.650 -0.701 -0.901) 1.313 2.952 ( 0.407 -0.200 -1.070) 1.162 2.979 ( 0.114 -0.672 0.849) 1.088 2.981 ( -0.243 0.550 0.324) 0.683 3.076 ( 1.097 -0.747 0.739) 1.519 3.099 ( 0.613 -0.864 0.273) 1.094 3.122 ( 0.816 -0.248 0.822) 1.184 3.135 ( -1.269 -1.302 0.163) 1.826 3.154 ( 0.165 0.131 -0.724) 0.754 3.191 ( 0.305 -0.181 0.201) 0.408 3.216 ( -0.158 -0.244 -0.374) 0.474 3.254 ( -0.169 1.417 -0.930) 1.704 3.324 ( 0.194 -0.632 -0.338) 0.743 3.349 ( -0.448 1.546 -0.673) 1.745 3.387 ( 0.053 -2.076 -0.121) 2.080 3.454 ( 0.033 0.742 0.311) 0.805 3.600 ( -0.515 -0.076 0.314) 0.608 3.621 ( -0.032 -0.745 0.173) 0.765 3.661 ( -0.223 0.428 0.229) 0.534 3.702 ( 0.282 -0.354 0.883) 0.992 3.846 ( 0.824 0.158 -0.018) 0.839 3.913 ( -0.323 -0.046 -0.184) 0.375 3.975 ( 0.350 0.264 0.613) 0.753 4.012 ( -0.265 -0.081 -0.676) 0.730 4.086 ( 0.210 0.356 -0.514) 0.659 4.104 ( 0.329 -0.499 0.041) 0.599 4.154 ( 0.023 -0.325 -0.116) 0.346 4.168 ( -0.374 -0.012 -0.257) 0.454 4.170 ( 0.795 -0.007 0.565) 0.976 4.210 ( 0.130 -1.008 0.207) 1.037 4.329 ( -0.091 0.464 -0.208) 0.517 4.365 ( 0.372 -0.319 0.296) 0.572 4.457 ( 0.015 0.309 0.026) 0.311 4.474 ( -0.261 -0.622 -0.241) 0.716 4.582 ( -0.208 0.209 -0.124) 0.320 4.591 ( 0.081 0.090 0.051) 0.132 5.769 ( 0.176 0.004 -0.325) 0.370 5.829 ( 0.339 -0.831 0.220) 0.924 5.916 ( -0.396 0.693 -0.271) 0.843 6.066 ( 0.980 -2.410 1.039) 2.802 6.245 ( -0.032 -0.410 0.055) 0.415 6.271 ( -0.202 -0.254 0.030) 0.326 6.301 ( -0.102 1.166 -0.351) 1.222 6.333 ( -0.423 0.346 -0.016) 0.547 6.430 ( 0.209 0.372 0.134) 0.448 6.503 ( -0.219 2.018 0.863) 2.205 6.529 ( 0.577 -2.123 -1.012) 2.422 6.622 ( 0.435 0.771 0.156) 0.898 6.638 ( 0.395 -0.090 0.493) 0.638 6.646 ( 0.027 -0.286 -0.032) 0.289 6.718 ( 0.002 -0.190 0.006) 0.191 6.748 ( 0.199 -0.259 -0.063) 0.333 7.049 ( -0.186 0.520 -0.104) 0.562 7.098 ( 0.190 0.652 0.317) 0.750 7.123 ( 0.568 -0.294 0.595) 0.874 7.143 ( -0.564 -0.444 -0.467) 0.856 7.308 ( 0.103 -0.748 0.230) 0.790 7.311 ( -0.081 -0.851 -0.185) 0.874 7.351 ( 0.626 -0.269 0.405) 0.793 7.359 ( -0.161 -0.818 -0.277) 0.878 7.435 ( -1.723 0.033 -0.606) 1.827 7.458 ( -0.495 -0.199 0.146) 0.553 7.510 ( -0.279 -0.676 -0.833) 1.108 7.563 ( 0.414 -2.894 0.673) 3.000 7.729 ( 1.637 0.056 1.410) 2.161 7.764 ( 0.297 -0.061 -1.362) 1.395 7.789 ( -1.245 0.839 -1.402) 2.054 7.810 ( -1.939 1.003 0.246) 2.197 7.888 ( -0.512 0.259 0.518) 0.773 7.944 ( 0.207 -1.754 0.440) 1.820 8.047 ( 0.082 0.944 -0.289) 0.990 8.086 ( 0.473 -1.846 0.649) 2.013 ======================= Grid point 10 (7/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.463 ( 0.000 10.308 0.000) 10.308 0.515 ( 0.000 7.307 0.000) 7.307 0.624 ( 0.000 -0.601 0.000) 0.601 0.695 ( 0.000 8.087 0.000) 8.087 0.755 ( 0.000 0.910 0.000) 0.910 0.775 ( 0.000 4.895 0.000) 4.895 0.830 ( 0.000 2.996 0.000) 2.996 0.856 ( 0.000 4.695 0.000) 4.695 0.875 ( 0.000 0.171 0.000) 0.171 0.956 ( 0.000 2.344 0.000) 2.344 0.963 ( 0.000 0.844 0.000) 0.844 1.019 ( 0.000 0.638 0.000) 0.638 1.040 ( 0.000 1.295 0.000) 1.295 1.046 ( 0.000 1.668 0.000) 1.668 1.086 ( 0.000 1.824 0.000) 1.824 1.138 ( 0.000 -0.702 0.000) 0.702 1.156 ( 0.000 -3.636 0.000) 3.636 1.158 ( 0.000 -1.458 0.000) 1.458 1.202 ( 0.000 -3.781 0.000) 3.781 1.209 ( 0.000 0.518 0.000) 0.518 1.226 ( 0.000 -3.379 0.000) 3.379 1.256 ( 0.000 -2.065 0.000) 2.065 1.312 ( 0.000 1.214 0.000) 1.214 1.340 ( 0.000 -3.714 0.000) 3.714 1.367 ( 0.000 0.150 0.000) 0.150 1.387 ( 0.000 -0.713 0.000) 0.713 1.417 ( 0.000 -2.097 0.000) 2.097 1.466 ( 0.000 0.199 0.000) 0.199 1.467 ( 0.000 0.202 0.000) 0.202 1.508 ( 0.000 -3.119 0.000) 3.119 1.560 ( 0.000 2.119 0.000) 2.119 1.596 ( 0.000 -2.274 0.000) 2.274 1.626 ( 0.000 -2.005 0.000) 2.005 1.628 ( 0.000 -2.550 0.000) 2.550 1.722 ( 0.000 0.928 0.000) 0.928 1.727 ( 0.000 -1.266 0.000) 1.266 1.805 ( 0.000 2.993 0.000) 2.993 1.817 ( 0.000 -0.277 0.000) 0.277 1.844 ( 0.000 -1.114 0.000) 1.114 1.865 ( 0.000 -1.201 0.000) 1.201 1.884 ( 0.000 2.176 0.000) 2.176 1.911 ( 0.000 1.088 0.000) 1.088 1.921 ( 0.000 -0.911 0.000) 0.911 2.000 ( 0.000 -0.046 0.000) 0.046 2.013 ( 0.000 0.046 0.000) 0.046 2.022 ( 0.000 -1.222 0.000) 1.222 2.129 ( 0.000 -0.010 0.000) 0.010 2.140 ( 0.000 2.135 0.000) 2.135 2.146 ( 0.000 -1.357 0.000) 1.357 2.203 ( 0.000 0.760 0.000) 0.760 2.211 ( 0.000 2.611 0.000) 2.611 2.235 ( 0.000 2.682 0.000) 2.682 2.284 ( 0.000 -1.193 0.000) 1.193 2.324 ( 0.000 -2.021 0.000) 2.021 2.324 ( 0.000 1.695 0.000) 1.695 2.361 ( 0.000 0.860 0.000) 0.860 2.370 ( 0.000 -0.381 0.000) 0.381 2.428 ( 0.000 -1.106 0.000) 1.106 2.454 ( 0.000 2.784 0.000) 2.784 2.482 ( 0.000 -0.914 0.000) 0.914 2.531 ( 0.000 1.615 0.000) 1.615 2.565 ( 0.000 -2.614 0.000) 2.614 2.613 ( 0.000 0.181 0.000) 0.181 2.621 ( 0.000 -0.529 0.000) 0.529 2.633 ( 0.000 -1.262 0.000) 1.262 2.669 ( 0.000 -0.561 0.000) 0.561 2.687 ( 0.000 -0.518 0.000) 0.518 2.760 ( 0.000 -3.309 0.000) 3.309 2.827 ( 0.000 2.696 0.000) 2.696 2.872 ( 0.000 1.303 0.000) 1.303 2.887 ( 0.000 0.366 0.000) 0.366 2.908 ( 0.000 0.452 0.000) 0.452 2.921 ( 0.000 0.906 0.000) 0.906 2.931 ( 0.000 -0.997 0.000) 0.997 2.966 ( 0.000 0.282 0.000) 0.282 3.014 ( 0.000 1.174 0.000) 1.174 3.025 ( 0.000 0.394 0.000) 0.394 3.060 ( 0.000 -1.180 0.000) 1.180 3.078 ( 0.000 0.393 0.000) 0.393 3.117 ( 0.000 -1.009 0.000) 1.009 3.164 ( 0.000 0.459 0.000) 0.459 3.177 ( 0.000 -0.604 0.000) 0.604 3.225 ( 0.000 -0.011 0.000) 0.011 3.269 ( 0.000 -0.512 0.000) 0.512 3.334 ( 0.000 -0.057 0.000) 0.057 3.349 ( 0.000 -1.291 0.000) 1.291 3.420 ( 0.000 1.468 0.000) 1.468 3.455 ( 0.000 0.098 0.000) 0.098 3.601 ( 0.000 -0.230 0.000) 0.230 3.604 ( 0.000 -0.619 0.000) 0.619 3.675 ( 0.000 0.151 0.000) 0.151 3.677 ( 0.000 0.254 0.000) 0.254 3.837 ( 0.000 1.592 0.000) 1.592 3.901 ( 0.000 -0.905 0.000) 0.905 3.976 ( 0.000 1.241 0.000) 1.241 4.019 ( 0.000 -0.790 0.000) 0.790 4.074 ( 0.000 0.848 0.000) 0.848 4.110 ( 0.000 -0.508 0.000) 0.508 4.143 ( 0.000 -0.703 0.000) 0.703 4.163 ( 0.000 0.067 0.000) 0.067 4.168 ( 0.000 -1.391 0.000) 1.391 4.178 ( 0.000 -0.575 0.000) 0.575 4.335 ( 0.000 -0.077 0.000) 0.077 4.339 ( 0.000 -0.071 0.000) 0.071 4.472 ( 0.000 0.252 0.000) 0.252 4.473 ( 0.000 0.119 0.000) 0.119 4.582 ( 0.000 0.114 0.000) 0.114 4.592 ( 0.000 -0.207 0.000) 0.207 5.771 ( 0.000 -0.001 0.000) 0.001 5.791 ( 0.000 -0.761 0.000) 0.761 5.957 ( 0.000 0.004 0.000) 0.004 5.984 ( 0.000 -1.431 0.000) 1.431 6.233 ( 0.000 0.020 0.000) 0.020 6.265 ( 0.000 -0.804 0.000) 0.804 6.327 ( 0.000 0.711 0.000) 0.711 6.372 ( 0.000 -1.332 0.000) 1.332 6.444 ( 0.000 0.115 0.000) 0.115 6.467 ( 0.000 -1.074 0.000) 1.074 6.578 ( 0.000 1.303 0.000) 1.303 6.626 ( 0.000 -0.183 0.000) 0.183 6.629 ( 0.000 -0.324 0.000) 0.324 6.631 ( 0.000 -0.416 0.000) 0.416 6.709 ( 0.000 0.790 0.000) 0.790 6.738 ( 0.000 -0.302 0.000) 0.302 7.076 ( 0.000 0.529 0.000) 0.529 7.086 ( 0.000 0.689 0.000) 0.689 7.112 ( 0.000 0.130 0.000) 0.130 7.136 ( 0.000 -0.943 0.000) 0.943 7.282 ( 0.000 -0.830 0.000) 0.830 7.283 ( 0.000 -1.162 0.000) 1.162 7.314 ( 0.000 -0.782 0.000) 0.782 7.327 ( 0.000 -1.595 0.000) 1.595 7.452 ( 0.000 1.706 0.000) 1.706 7.472 ( 0.000 -0.265 0.000) 0.265 7.481 ( 0.000 -0.085 0.000) 0.085 7.534 ( 0.000 -1.668 0.000) 1.668 7.700 ( 0.000 1.019 0.000) 1.019 7.745 ( 0.000 -1.343 0.000) 1.343 7.846 ( 0.000 0.241 0.000) 0.241 7.864 ( 0.000 -0.235 0.000) 0.235 7.907 ( 0.000 0.187 0.000) 0.187 7.941 ( 0.000 -1.524 0.000) 1.524 8.014 ( 0.000 1.425 0.000) 1.425 8.053 ( 0.000 -0.418 0.000) 0.418 ======================= Grid point 11 (8/32) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 1.593 8.496 1.672) 8.804 0.545 ( 2.242 6.490 2.091) 7.178 0.590 ( -2.155 2.571 -0.603) 3.408 0.684 ( -0.252 4.388 0.303) 4.406 0.755 ( -1.218 1.278 -3.888) 4.270 0.793 ( 0.993 2.204 -0.114) 2.420 0.814 ( -1.001 2.167 -0.696) 2.486 0.851 ( 0.777 3.066 1.185) 3.377 0.896 ( 1.004 1.629 -0.326) 1.941 0.921 ( -1.277 2.546 -0.911) 2.991 0.954 ( -0.973 0.570 -0.121) 1.134 0.991 ( -1.770 0.505 -0.873) 2.038 1.018 ( -2.253 -0.667 -0.811) 2.485 1.043 ( -1.739 1.122 -0.111) 2.072 1.074 ( -3.389 -3.023 1.243) 4.709 1.098 ( -1.490 3.188 2.062) 4.078 1.123 ( 0.761 -0.724 -0.875) 1.367 1.187 ( 1.017 2.646 -2.152) 3.559 1.200 ( 1.913 -1.127 -2.051) 3.023 1.236 ( 1.278 -4.104 0.256) 4.306 1.259 ( 2.795 -0.639 1.189) 3.104 1.270 ( 0.964 -1.361 2.438) 2.954 1.328 ( -1.340 -1.604 0.627) 2.182 1.338 ( -0.464 -0.901 -2.307) 2.520 1.359 ( -1.015 -1.717 -1.102) 2.279 1.373 ( 2.178 0.781 1.178) 2.596 1.426 ( 0.422 -3.740 0.480) 3.794 1.458 ( -0.736 1.894 -0.386) 2.068 1.488 ( 1.160 0.862 0.211) 1.460 1.524 ( 0.847 -3.159 1.318) 3.526 1.561 ( -0.016 0.847 0.892) 1.230 1.604 ( -1.873 -3.888 1.343) 4.520 1.615 ( 1.112 -2.035 -0.592) 2.393 1.640 ( 0.121 -2.223 0.047) 2.227 1.691 ( -1.417 -0.890 -0.032) 1.673 1.724 ( -1.024 1.786 0.510) 2.121 1.791 ( 0.219 2.793 -2.336) 3.648 1.815 ( -1.931 0.405 -0.642) 2.075 1.835 ( 1.082 0.692 -0.370) 1.337 1.864 ( 0.129 -0.060 -0.276) 0.310 1.894 ( -0.491 -1.663 1.389) 2.222 1.924 ( -0.147 -0.384 1.028) 1.107 1.940 ( 1.000 1.027 0.674) 1.583 1.977 ( 0.156 -1.845 -0.702) 1.981 1.996 ( -0.354 -0.962 -1.822) 2.091 2.019 ( -1.910 0.401 0.568) 2.033 2.108 ( -1.906 -0.117 0.339) 1.939 2.134 ( -0.866 1.080 0.551) 1.490 2.166 ( 1.221 0.993 -0.107) 1.577 2.187 ( -1.945 0.644 0.396) 2.087 2.205 ( -1.480 -0.211 1.232) 1.937 2.241 ( 1.601 3.982 -0.712) 4.350 2.284 ( -0.317 0.641 0.787) 1.063 2.314 ( 0.967 1.169 -3.417) 3.738 2.323 ( -0.941 0.814 0.078) 1.246 2.340 ( 0.287 -0.629 -0.081) 0.696 2.396 ( 0.630 -0.441 -0.315) 0.831 2.419 ( 0.574 0.466 -0.658) 0.990 2.469 ( -0.275 1.557 0.950) 1.845 2.496 ( 0.694 -0.832 2.473) 2.700 2.525 ( -0.802 1.081 -0.590) 1.470 2.578 ( -0.004 -2.314 0.904) 2.485 2.606 ( 0.326 0.233 -0.053) 0.404 2.622 ( 0.312 -1.004 0.245) 1.080 2.623 ( 0.222 -1.140 -1.115) 1.610 2.687 ( 1.388 -0.797 0.067) 1.602 2.705 ( 1.915 -0.121 -0.309) 1.944 2.750 ( 0.431 -2.537 -1.513) 2.986 2.811 ( -1.271 2.496 -0.741) 2.898 2.870 ( 0.458 0.608 -0.976) 1.238 2.886 ( 0.274 0.510 -0.285) 0.645 2.915 ( -1.043 -0.245 2.832) 3.028 2.921 ( -1.378 0.880 1.237) 2.051 2.939 ( 1.368 -0.150 -0.965) 1.680 2.971 ( 0.364 -0.133 0.632) 0.741 2.998 ( -0.544 1.374 -1.285) 1.959 3.042 ( 1.059 -1.226 0.158) 1.628 3.058 ( -0.160 -1.140 -0.053) 1.153 3.085 ( 0.443 0.223 0.598) 0.776 3.127 ( -0.052 -0.933 1.223) 1.539 3.159 ( 0.245 0.130 -0.784) 0.832 3.183 ( 0.973 -0.186 -0.696) 1.210 3.223 ( -0.290 0.560 0.342) 0.717 3.274 ( 0.366 -0.480 0.066) 0.607 3.323 ( -0.240 0.007 -0.998) 1.026 3.349 ( 0.340 -1.448 -0.753) 1.668 3.409 ( -0.442 1.721 -1.056) 2.067 3.456 ( -0.109 -0.081 0.277) 0.309 3.601 ( -0.728 -0.136 0.945) 1.200 3.607 ( 0.059 -0.458 0.201) 0.504 3.670 ( -0.487 0.219 0.354) 0.641 3.681 ( -0.048 -0.108 0.587) 0.599 3.844 ( 0.806 1.293 -0.076) 1.525 3.904 ( 0.091 -0.980 0.130) 0.993 3.980 ( 0.383 1.110 0.158) 1.185 4.015 ( 0.023 -0.660 -0.665) 0.937 4.081 ( 0.469 0.785 0.485) 1.035 4.113 ( -0.212 -0.707 -0.663) 0.992 4.139 ( 0.311 -0.082 0.374) 0.493 4.161 ( 0.030 0.185 -0.040) 0.192 4.167 ( -0.279 -1.023 0.135) 1.069 4.182 ( 0.177 -0.780 0.258) 0.840 4.339 ( 0.095 0.091 -0.109) 0.171 4.343 ( 0.493 -0.270 0.472) 0.734 4.468 ( -0.220 0.347 -0.147) 0.436 4.472 ( -0.124 -0.094 -0.152) 0.217 4.585 ( 0.239 -0.029 0.093) 0.258 4.589 ( -0.159 -0.083 -0.150) 0.234 5.771 ( 0.169 0.136 -0.240) 0.323 5.797 ( 0.438 -0.936 0.282) 1.071 5.945 ( -0.647 0.400 -0.536) 0.930 5.992 ( 0.589 -1.897 0.315) 2.011 6.235 ( 0.146 0.040 0.167) 0.225 6.264 ( -0.218 -0.731 0.170) 0.782 6.325 ( -0.258 0.657 0.024) 0.706 6.358 ( -1.204 -0.713 -0.474) 1.478 6.439 ( -0.194 0.439 -0.106) 0.492 6.475 ( 0.094 -1.488 0.694) 1.645 6.566 ( 0.224 2.362 -1.219) 2.667 6.625 ( -0.460 -0.138 0.837) 0.965 6.626 ( 0.216 -0.215 -0.512) 0.596 6.634 ( 0.715 -0.531 -0.436) 0.991 6.715 ( 0.167 0.365 0.294) 0.498 6.739 ( 0.154 -0.369 -0.104) 0.413 7.071 ( -0.175 0.780 -0.286) 0.849 7.096 ( 0.381 0.197 0.624) 0.757 7.111 ( 0.038 0.256 0.163) 0.306 7.136 ( -0.174 -0.846 0.108) 0.871 7.284 ( 0.126 -0.763 0.272) 0.820 7.290 ( 0.369 -1.203 0.027) 1.259 7.321 ( 0.870 -0.607 0.034) 1.061 7.333 ( 0.751 -1.325 -0.193) 1.535 7.452 ( -0.713 0.474 0.581) 1.035 7.475 ( -0.836 -0.056 0.118) 0.846 7.486 ( 0.974 -0.799 0.363) 1.311 7.517 ( -1.012 -1.391 -1.077) 2.029 7.707 ( 0.597 0.795 0.579) 1.151 7.748 ( 0.333 -1.240 -0.058) 1.285 7.831 ( -0.107 0.576 -1.538) 1.646 7.856 ( -1.112 -0.297 -0.458) 1.239 7.911 ( -0.934 -0.170 1.128) 1.474 7.919 ( -2.198 0.159 1.129) 2.477 8.033 ( 1.568 -0.013 0.008) 1.568 8.054 ( 0.389 -0.309 -0.247) 0.554 ======================= Grid point 12 (9/32) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -0.311 5.025 -0.886) 5.112 0.563 ( 3.958 5.808 1.672) 7.224 0.606 ( 1.245 1.814 -0.261) 2.215 0.658 ( -1.983 1.366 -1.875) 3.052 0.725 ( 0.732 4.479 1.388) 4.746 0.749 ( -4.567 2.160 -0.595) 5.087 0.798 ( -1.203 2.123 -0.015) 2.440 0.829 ( -0.132 -1.206 -1.270) 1.757 0.901 ( 0.080 -0.401 -1.077) 1.152 0.934 ( -1.049 0.976 1.286) 1.925 0.941 ( -0.470 -0.584 -1.923) 2.064 0.952 ( -2.215 2.471 4.198) 5.352 0.986 ( 0.212 0.174 -0.950) 0.989 1.028 ( 2.876 3.356 -1.914) 4.816 1.061 ( -0.220 -1.025 0.871) 1.363 1.101 ( -1.697 1.496 0.346) 2.288 1.139 ( 1.665 1.491 -0.755) 2.359 1.167 ( -1.360 2.756 -0.119) 3.076 1.216 ( 2.264 -1.641 1.019) 2.976 1.259 ( 0.515 -3.057 -0.149) 3.104 1.294 ( -2.399 -2.183 1.116) 3.431 1.298 ( -1.377 -1.059 -0.235) 1.753 1.302 ( 0.823 1.134 -1.499) 2.052 1.324 ( 0.627 -0.649 -0.644) 1.109 1.359 ( 2.911 -0.527 0.856) 3.080 1.383 ( 1.152 -0.901 -1.327) 1.975 1.430 ( -1.351 1.614 0.048) 2.106 1.467 ( 0.447 -2.862 1.708) 3.363 1.493 ( -0.872 -2.399 -0.321) 2.572 1.548 ( 1.022 -2.012 0.435) 2.298 1.574 ( 0.585 -0.630 -0.115) 0.867 1.601 ( -0.268 -0.664 0.877) 1.132 1.614 ( -1.361 -1.884 1.831) 2.958 1.639 ( 0.553 -0.974 -0.792) 1.372 1.672 ( -1.092 -1.762 -2.538) 3.277 1.715 ( -0.034 -0.191 1.015) 1.034 1.775 ( 0.254 2.200 0.262) 2.230 1.807 ( 1.969 1.824 -0.591) 2.748 1.828 ( -0.974 -0.435 0.025) 1.067 1.864 ( -2.359 -0.920 -0.215) 2.541 1.895 ( -0.285 -0.554 1.679) 1.791 1.911 ( 0.168 -0.006 -2.201) 2.208 1.937 ( -0.062 -0.103 -0.206) 0.239 1.969 ( -1.138 -0.101 -0.285) 1.178 1.999 ( -0.003 -0.377 0.445) 0.583 2.014 ( 0.879 -0.844 1.118) 1.654 2.079 ( -1.360 0.516 -0.057) 1.456 2.122 ( 0.169 1.082 -1.273) 1.679 2.152 ( -2.702 1.519 1.582) 3.479 2.190 ( 1.033 0.829 -0.361) 1.373 2.213 ( 0.686 1.341 0.874) 1.742 2.248 ( 0.371 2.554 -0.846) 2.716 2.266 ( -0.864 2.578 -1.147) 2.951 2.289 ( -0.884 0.061 -1.542) 1.779 2.335 ( 0.962 0.524 2.359) 2.601 2.352 ( 0.475 0.352 0.365) 0.695 2.397 ( 1.292 -0.452 -1.162) 1.795 2.417 ( -0.607 1.370 -0.750) 1.676 2.474 ( -0.538 0.762 1.316) 1.613 2.499 ( -0.710 1.055 -0.693) 1.448 2.535 ( 0.638 -1.067 0.921) 1.548 2.575 ( -0.231 -1.586 -0.063) 1.604 2.609 ( 0.318 -1.699 -0.895) 1.946 2.629 ( 0.129 -0.644 1.378) 1.526 2.638 ( 0.810 0.819 -0.228) 1.174 2.704 ( 0.314 -2.196 0.479) 2.269 2.728 ( 1.329 0.270 -0.529) 1.456 2.756 ( 1.547 -1.282 -0.442) 2.057 2.776 ( -1.421 1.948 -0.731) 2.520 2.860 ( -0.392 -1.461 -0.850) 1.736 2.885 ( 0.352 1.380 -0.347) 1.465 2.912 ( -1.525 1.203 1.480) 2.442 2.936 ( 0.142 -1.464 0.848) 1.698 2.945 ( 0.524 0.823 -0.174) 0.991 2.974 ( -0.172 0.994 -1.012) 1.429 2.986 ( 0.379 -0.264 0.162) 0.489 3.052 ( 0.280 -1.914 -0.096) 1.937 3.064 ( 0.182 -2.368 0.520) 2.432 3.101 ( 0.617 0.130 0.720) 0.957 3.124 ( -0.863 -0.049 -0.447) 0.973 3.163 ( 0.494 0.350 0.211) 0.641 3.188 ( 0.463 -0.374 -0.478) 0.764 3.230 ( 0.057 1.440 0.800) 1.648 3.276 ( 0.054 0.357 -0.431) 0.562 3.310 ( 0.063 -0.432 -0.605) 0.746 3.343 ( 0.092 -1.822 -0.588) 1.916 3.390 ( -0.385 2.079 -0.554) 2.186 3.457 ( -0.052 -0.478 0.116) 0.495 3.599 ( -0.529 0.015 0.419) 0.675 3.607 ( -0.106 -0.438 0.017) 0.451 3.668 ( -0.213 0.340 0.238) 0.467 3.691 ( 0.121 -0.620 0.602) 0.873 3.856 ( 0.588 0.891 -0.017) 1.067 3.904 ( -0.053 -0.808 -0.046) 0.811 3.988 ( 0.221 0.828 0.205) 0.881 4.009 ( 0.031 -0.179 -0.339) 0.384 4.092 ( 0.260 0.173 -0.262) 0.407 4.097 ( -0.293 -0.169 -0.080) 0.348 4.148 ( 0.009 -0.216 -0.014) 0.217 4.165 ( -0.206 -0.408 0.260) 0.526 4.171 ( 0.595 0.105 0.336) 0.691 4.186 ( 0.037 -0.942 0.116) 0.950 4.339 ( 0.025 0.377 -0.085) 0.387 4.356 ( 0.294 -0.475 0.244) 0.610 4.464 ( -0.084 0.210 -0.076) 0.239 4.466 ( -0.178 -0.142 -0.165) 0.281 4.586 ( -0.071 0.134 -0.055) 0.161 4.590 ( 0.112 -0.126 0.041) 0.174 5.771 ( 0.116 0.300 -0.097) 0.336 5.806 ( 0.253 -1.145 0.136) 1.181 5.932 ( -0.271 0.814 -0.251) 0.894 6.004 ( 0.357 -2.837 0.213) 2.867 6.241 ( 0.159 0.088 0.172) 0.250 6.262 ( -0.178 -0.571 0.072) 0.603 6.321 ( -0.153 0.615 -0.094) 0.641 6.336 ( -0.633 -0.082 -0.233) 0.680 6.438 ( 0.007 0.408 0.010) 0.408 6.481 ( -0.126 -1.818 0.334) 1.853 6.563 ( 0.359 2.709 -0.424) 2.765 6.625 ( 0.064 -0.206 -0.140) 0.257 6.630 ( -0.041 -0.463 0.417) 0.625 6.642 ( 0.490 -0.574 -0.102) 0.761 6.718 ( 0.004 0.253 0.047) 0.257 6.740 ( 0.071 -0.492 -0.049) 0.499 7.066 ( -0.096 0.978 -0.120) 0.990 7.107 ( 0.198 -0.237 0.282) 0.418 7.118 ( 0.270 0.077 0.332) 0.435 7.132 ( -0.312 -0.477 -0.161) 0.592 7.291 ( 0.241 -0.683 -0.095) 0.731 7.294 ( 0.237 -0.522 0.250) 0.625 7.338 ( 0.801 -0.732 0.153) 1.096 7.341 ( 0.336 -0.841 -0.074) 0.908 7.437 ( -1.142 0.318 -0.439) 1.265 7.460 ( -0.627 0.425 0.079) 0.761 7.493 ( -0.169 -0.810 -0.476) 0.954 7.500 ( 0.084 -2.658 0.149) 2.664 7.731 ( 0.984 0.216 0.908) 1.356 7.753 ( 0.230 -0.713 -0.201) 0.775 7.812 ( -0.021 1.030 -1.006) 1.440 7.827 ( -1.480 0.440 -0.172) 1.553 7.896 ( -0.871 0.380 0.340) 1.009 7.917 ( -0.438 -0.793 0.586) 1.079 8.052 ( 1.042 -0.434 -0.358) 1.184 8.058 ( -0.174 -0.412 0.336) 0.560 ======================= Grid point 15 (10/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 -2.067 0.000) 2.067 0.600 ( 0.000 2.068 0.000) 2.068 0.661 ( 0.000 -6.580 0.000) 6.580 0.661 ( 0.000 6.580 0.000) 6.580 0.819 ( 0.000 -2.550 0.000) 2.550 0.819 ( 0.000 2.550 0.000) 2.550 0.923 ( 0.000 -0.234 0.000) 0.234 0.923 ( 0.000 0.234 0.000) 0.234 0.956 ( 0.000 -1.913 0.000) 1.913 0.956 ( 0.000 1.913 0.000) 1.913 0.988 ( 0.000 -6.697 0.000) 6.697 0.988 ( 0.000 6.697 0.000) 6.697 1.044 ( 0.000 -2.259 0.000) 2.259 1.044 ( 0.000 2.259 0.000) 2.259 1.087 ( 0.000 -1.866 0.000) 1.866 1.087 ( 0.000 1.866 0.000) 1.866 1.141 ( 0.000 -0.691 0.000) 0.691 1.141 ( 0.000 0.691 0.000) 0.691 1.147 ( 0.000 -1.330 0.000) 1.330 1.147 ( 0.000 1.330 0.000) 1.330 1.285 ( 0.000 -0.128 0.000) 0.128 1.285 ( 0.000 0.128 0.000) 0.128 1.304 ( 0.000 -4.531 0.000) 4.531 1.304 ( 0.000 4.531 0.000) 4.531 1.315 ( 0.000 -3.025 0.000) 3.025 1.315 ( 0.000 3.025 0.000) 3.025 1.423 ( 0.000 -1.879 0.000) 1.879 1.423 ( 0.000 1.879 0.000) 1.879 1.516 ( 0.000 -0.586 0.000) 0.586 1.516 ( 0.000 0.586 0.000) 0.586 1.562 ( 0.000 -0.976 0.000) 0.976 1.562 ( 0.000 0.976 0.000) 0.976 1.602 ( 0.000 -0.172 0.000) 0.172 1.602 ( 0.000 0.172 0.000) 0.172 1.730 ( 0.000 -1.323 0.000) 1.323 1.730 ( 0.000 1.323 0.000) 1.323 1.817 ( 0.000 -0.015 0.000) 0.015 1.817 ( 0.000 0.015 0.000) 0.015 1.851 ( 0.000 -0.526 0.000) 0.526 1.851 ( 0.000 0.526 0.000) 0.526 1.917 ( 0.000 -0.598 0.000) 0.598 1.917 ( 0.000 0.598 0.000) 0.598 1.956 ( 0.000 -3.649 0.000) 3.649 1.956 ( 0.000 3.649 0.000) 3.649 2.001 ( 0.000 -0.720 0.000) 0.720 2.001 ( 0.000 0.720 0.000) 0.720 2.133 ( 0.000 -0.339 0.000) 0.339 2.133 ( 0.000 0.339 0.000) 0.339 2.199 ( 0.000 -2.260 0.000) 2.260 2.199 ( 0.000 2.260 0.000) 2.260 2.238 ( 0.000 -1.560 0.000) 1.560 2.238 ( 0.000 1.560 0.000) 1.560 2.297 ( 0.000 -0.886 0.000) 0.886 2.297 ( 0.000 0.886 0.000) 0.886 2.350 ( 0.000 -1.569 0.000) 1.569 2.350 ( 0.000 1.569 0.000) 1.569 2.389 ( 0.000 -1.968 0.000) 1.968 2.389 ( 0.000 1.968 0.000) 1.968 2.485 ( 0.000 -0.307 0.000) 0.307 2.485 ( 0.000 0.307 0.000) 0.307 2.535 ( 0.000 -0.078 0.000) 0.078 2.535 ( 0.000 0.078 0.000) 0.078 2.611 ( 0.000 -0.254 0.000) 0.254 2.611 ( 0.000 0.254 0.000) 0.254 2.641 ( 0.000 -1.914 0.000) 1.914 2.641 ( 0.000 1.914 0.000) 1.914 2.705 ( 0.000 -1.533 0.000) 1.533 2.705 ( 0.000 1.533 0.000) 1.533 2.863 ( 0.000 -0.768 0.000) 0.768 2.863 ( 0.000 0.768 0.000) 0.768 2.912 ( 0.000 -0.310 0.000) 0.310 2.912 ( 0.000 0.310 0.000) 0.310 2.929 ( 0.000 -1.145 0.000) 1.145 2.929 ( 0.000 1.145 0.000) 1.145 2.998 ( 0.000 -3.083 0.000) 3.083 2.998 ( 0.000 3.083 0.000) 3.083 3.033 ( 0.000 -0.041 0.000) 0.041 3.033 ( 0.000 0.041 0.000) 0.041 3.096 ( 0.000 -1.089 0.000) 1.089 3.096 ( 0.000 1.089 0.000) 1.089 3.167 ( 0.000 -0.112 0.000) 0.112 3.167 ( 0.000 0.112 0.000) 0.112 3.246 ( 0.000 -1.410 0.000) 1.410 3.246 ( 0.000 1.410 0.000) 1.410 3.334 ( 0.000 -0.172 0.000) 0.172 3.334 ( 0.000 0.172 0.000) 0.172 3.447 ( 0.000 -0.877 0.000) 0.877 3.447 ( 0.000 0.877 0.000) 0.877 3.597 ( 0.000 -0.002 0.000) 0.002 3.597 ( 0.000 0.002 0.000) 0.002 3.678 ( 0.000 -0.118 0.000) 0.118 3.678 ( 0.000 0.118 0.000) 0.118 3.874 ( 0.000 -1.617 0.000) 1.617 3.874 ( 0.000 1.617 0.000) 1.617 4.000 ( 0.000 -0.986 0.000) 0.986 4.000 ( 0.000 0.986 0.000) 0.986 4.094 ( 0.000 -0.926 0.000) 0.926 4.094 ( 0.000 0.926 0.000) 0.926 4.142 ( 0.000 -0.773 0.000) 0.773 4.142 ( 0.000 0.773 0.000) 0.773 4.168 ( 0.000 -0.350 0.000) 0.350 4.168 ( 0.000 0.350 0.000) 0.350 4.336 ( 0.000 -0.155 0.000) 0.155 4.336 ( 0.000 0.155 0.000) 0.155 4.474 ( 0.000 -0.009 0.000) 0.009 4.474 ( 0.000 0.009 0.000) 0.009 4.587 ( 0.000 -0.274 0.000) 0.274 4.587 ( 0.000 0.274 0.000) 0.274 5.776 ( 0.000 -0.484 0.000) 0.484 5.776 ( 0.000 0.484 0.000) 0.484 5.962 ( 0.000 -0.571 0.000) 0.571 5.962 ( 0.000 0.571 0.000) 0.571 6.244 ( 0.000 -0.913 0.000) 0.913 6.244 ( 0.000 0.913 0.000) 0.913 6.345 ( 0.000 -1.044 0.000) 1.044 6.345 ( 0.000 1.044 0.000) 1.044 6.450 ( 0.000 -0.504 0.000) 0.504 6.450 ( 0.000 0.504 0.000) 0.504 6.608 ( 0.000 -1.300 0.000) 1.300 6.608 ( 0.000 1.300 0.000) 1.300 6.625 ( 0.000 -0.059 0.000) 0.059 6.625 ( 0.000 0.059 0.000) 0.059 6.727 ( 0.000 -0.755 0.000) 0.755 6.727 ( 0.000 0.755 0.000) 0.755 7.088 ( 0.000 -0.409 0.000) 0.409 7.088 ( 0.000 0.409 0.000) 0.409 7.119 ( 0.000 -0.557 0.000) 0.557 7.119 ( 0.000 0.557 0.000) 0.557 7.272 ( 0.000 -0.055 0.000) 0.055 7.272 ( 0.000 0.055 0.000) 0.055 7.306 ( 0.000 -0.248 0.000) 0.248 7.306 ( 0.000 0.248 0.000) 0.248 7.470 ( 0.000 -0.038 0.000) 0.038 7.470 ( 0.000 0.038 0.000) 0.038 7.497 ( 0.000 -1.621 0.000) 1.621 7.497 ( 0.000 1.621 0.000) 1.621 7.721 ( 0.000 -1.001 0.000) 1.001 7.721 ( 0.000 1.001 0.000) 1.001 7.855 ( 0.000 -0.523 0.000) 0.523 7.855 ( 0.000 0.523 0.000) 0.523 7.917 ( 0.000 -0.726 0.000) 0.726 7.917 ( 0.000 0.726 0.000) 0.726 8.039 ( 0.000 -0.912 0.000) 0.912 8.039 ( 0.000 0.912 0.000) 0.912 ======================= Grid point 17 (11/32) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 0.440 -1.388 -0.156) 1.464 0.599 ( 0.440 1.388 -0.156) 1.464 0.697 ( 2.722 -6.189 0.640) 6.792 0.697 ( 2.722 6.189 0.640) 6.792 0.770 ( -3.206 -2.598 -2.318) 4.733 0.770 ( -3.206 2.598 -2.318) 4.733 0.892 ( -2.677 -2.575 -0.770) 3.793 0.892 ( -2.677 2.575 -0.770) 3.793 0.932 ( -3.862 -4.774 -0.322) 6.149 0.932 ( -3.862 4.774 -0.322) 6.149 0.981 ( -0.751 -1.156 -2.328) 2.706 0.981 ( -0.751 1.156 -2.328) 2.706 1.010 ( 0.682 -3.213 2.321) 4.022 1.010 ( 0.682 3.213 2.321) 4.022 1.085 ( -0.686 -4.260 1.084) 4.449 1.085 ( -0.686 4.260 1.084) 4.449 1.174 ( 2.375 -1.417 -1.334) 3.070 1.174 ( 2.375 1.417 -1.334) 3.070 1.195 ( 1.163 -4.184 4.115) 5.982 1.195 ( 1.163 4.184 4.115) 5.982 1.261 ( 0.748 -3.410 -4.221) 5.478 1.261 ( 0.748 3.410 -4.221) 5.478 1.303 ( 1.830 -2.206 -0.778) 2.970 1.303 ( 1.830 2.206 -0.778) 2.970 1.352 ( 0.310 -1.764 1.800) 2.539 1.352 ( 0.310 1.764 1.800) 2.539 1.423 ( 0.961 -3.864 -0.248) 3.989 1.423 ( 0.961 3.864 -0.248) 3.989 1.509 ( -0.939 -1.354 -1.109) 1.986 1.509 ( -0.939 1.354 -1.109) 1.986 1.563 ( -0.758 -0.283 1.861) 2.029 1.563 ( -0.758 0.283 1.861) 2.029 1.597 ( -1.278 -1.951 1.624) 2.842 1.597 ( -1.278 1.951 1.624) 2.842 1.721 ( -1.141 -2.641 0.411) 2.907 1.721 ( -1.141 2.641 0.411) 2.907 1.830 ( 0.373 -0.666 -1.776) 1.933 1.830 ( 0.373 0.666 -1.776) 1.933 1.848 ( -0.019 -2.067 1.212) 2.396 1.848 ( -0.019 2.067 1.212) 2.396 1.908 ( -0.595 -2.653 -0.139) 2.723 1.908 ( -0.595 2.653 -0.139) 2.723 1.941 ( 0.737 -0.882 -2.006) 2.312 1.941 ( 0.737 0.882 -2.006) 2.312 2.003 ( -1.329 -1.632 1.229) 2.437 2.003 ( -1.329 1.632 1.229) 2.437 2.125 ( 0.102 -1.282 -0.477) 1.371 2.125 ( 0.102 1.282 -0.477) 1.371 2.196 ( -3.290 -0.416 2.328) 4.052 2.196 ( -3.290 0.416 2.328) 4.052 2.226 ( 1.019 -3.655 -0.505) 3.828 2.226 ( 1.019 3.655 -0.505) 3.828 2.313 ( 0.749 -2.109 0.002) 2.238 2.313 ( 0.749 2.109 0.002) 2.238 2.345 ( 1.090 -1.553 -1.626) 2.499 2.345 ( 1.090 1.553 -1.626) 2.499 2.399 ( 1.279 -1.511 -1.076) 2.253 2.399 ( 1.279 1.511 -1.076) 2.253 2.496 ( -0.264 -0.215 2.528) 2.551 2.496 ( -0.264 0.215 2.528) 2.551 2.534 ( -0.025 -0.985 -0.983) 1.392 2.534 ( -0.025 0.985 -0.983) 1.392 2.605 ( -0.003 -0.397 -0.000) 0.397 2.605 ( -0.003 0.397 -0.000) 0.397 2.641 ( -0.305 -2.483 0.787) 2.623 2.641 ( -0.305 2.483 0.787) 2.623 2.719 ( 2.413 -0.792 -1.371) 2.886 2.719 ( 2.413 0.792 -1.371) 2.886 2.853 ( -0.878 -1.296 -0.702) 1.715 2.853 ( -0.878 1.296 -0.702) 1.715 2.911 ( 0.519 -0.891 -0.730) 1.263 2.911 ( 0.519 0.891 -0.730) 1.263 2.931 ( -1.220 -1.007 1.968) 2.525 2.931 ( -1.220 1.007 1.968) 2.525 2.995 ( 0.166 -2.430 0.058) 2.436 2.995 ( 0.166 2.430 0.058) 2.436 3.031 ( -0.209 -1.370 -0.987) 1.702 3.031 ( -0.209 1.370 -0.987) 1.702 3.103 ( 0.312 -1.212 0.919) 1.553 3.103 ( 0.312 1.212 0.919) 1.553 3.170 ( 0.748 -0.796 -0.626) 1.259 3.170 ( 0.748 0.796 -0.626) 1.259 3.250 ( 0.102 -1.512 0.586) 1.625 3.250 ( 0.102 1.512 0.586) 1.625 3.328 ( 0.074 -0.523 -1.011) 1.141 3.328 ( 0.074 0.523 -1.011) 1.141 3.442 ( -0.249 -1.187 -0.428) 1.286 3.442 ( -0.249 1.187 -0.428) 1.286 3.601 ( -0.275 -0.136 0.691) 0.756 3.601 ( -0.275 0.136 0.691) 0.756 3.676 ( -0.361 -0.296 0.344) 0.580 3.676 ( -0.361 0.296 0.344) 0.580 3.876 ( 0.301 -1.540 -0.049) 1.570 3.876 ( 0.301 1.540 -0.049) 1.570 4.000 ( 0.278 -0.767 -0.234) 0.849 4.000 ( 0.278 0.767 -0.234) 0.849 4.097 ( 0.048 -0.707 0.039) 0.709 4.097 ( 0.048 0.707 0.039) 0.709 4.146 ( 0.171 -0.729 0.367) 0.834 4.146 ( 0.171 0.729 0.367) 0.834 4.168 ( 0.046 -0.470 0.159) 0.498 4.168 ( 0.046 0.470 0.159) 0.498 4.340 ( 0.327 -0.041 0.135) 0.356 4.340 ( 0.327 0.041 0.135) 0.356 4.472 ( -0.214 -0.026 -0.181) 0.282 4.472 ( -0.214 0.026 -0.181) 0.282 4.587 ( 0.034 -0.129 -0.009) 0.134 4.587 ( 0.034 0.129 -0.009) 0.134 5.779 ( 0.252 -0.651 0.060) 0.701 5.779 ( 0.252 0.651 0.060) 0.701 5.959 ( -0.055 -1.043 -0.233) 1.070 5.959 ( -0.055 1.043 -0.233) 1.070 6.246 ( 0.004 -0.820 0.200) 0.844 6.246 ( 0.004 0.820 0.200) 0.844 6.340 ( -0.517 -0.786 -0.100) 0.946 6.340 ( -0.517 0.786 -0.100) 0.946 6.451 ( -0.109 -0.759 0.227) 0.799 6.451 ( -0.109 0.759 0.227) 0.799 6.609 ( 0.378 -1.542 -0.309) 1.617 6.609 ( 0.378 1.542 -0.309) 1.617 6.624 ( 0.006 -0.142 -0.069) 0.158 6.624 ( 0.006 0.142 -0.069) 0.158 6.728 ( 0.036 -0.650 0.030) 0.651 6.728 ( 0.036 0.650 0.030) 0.651 7.089 ( 0.044 -0.764 0.014) 0.765 7.089 ( 0.044 0.764 0.014) 0.765 7.121 ( 0.034 -0.575 0.204) 0.611 7.121 ( 0.034 0.575 0.204) 0.611 7.276 ( 0.432 -0.159 0.141) 0.481 7.276 ( 0.432 0.159 0.141) 0.481 7.315 ( 0.954 -0.266 -0.008) 0.990 7.315 ( 0.954 0.266 -0.008) 0.990 7.466 ( -0.520 -0.595 0.097) 0.796 7.466 ( -0.520 0.595 0.097) 0.796 7.489 ( -0.617 -0.968 -0.452) 1.233 7.489 ( -0.617 0.968 -0.452) 1.233 7.725 ( 0.322 -0.900 0.360) 1.022 7.725 ( 0.322 0.900 0.360) 1.022 7.845 ( -0.406 -0.655 -0.845) 1.144 7.845 ( -0.406 0.655 -0.845) 1.144 7.914 ( -1.174 -0.372 0.947) 1.554 7.914 ( -1.174 0.372 0.947) 1.554 8.043 ( 0.618 -0.675 -0.187) 0.934 8.043 ( 0.618 0.675 -0.187) 0.934 ======================= Grid point 19 (12/32) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.910 -1.233 0.921) 1.788 0.616 ( 0.910 1.233 0.921) 1.788 0.672 ( -1.985 -2.115 -2.282) 3.690 0.672 ( -1.985 2.115 -2.282) 3.690 0.766 ( 1.486 -2.259 0.991) 2.880 0.766 ( 1.486 2.259 0.991) 2.880 0.820 ( -2.343 -2.111 -1.728) 3.596 0.820 ( -2.343 2.111 -1.728) 3.596 0.893 ( -1.377 -2.972 -0.279) 3.287 0.893 ( -1.377 2.972 -0.279) 3.287 0.954 ( -0.259 -1.339 -0.592) 1.487 0.954 ( -0.259 1.339 -0.592) 1.487 1.038 ( -0.506 -1.929 1.913) 2.763 1.038 ( -0.506 1.929 1.913) 2.763 1.118 ( 1.284 -4.132 1.863) 4.711 1.118 ( 1.284 4.132 1.863) 4.711 1.179 ( 1.490 -1.023 -2.562) 3.135 1.179 ( 1.490 1.023 -2.562) 3.135 1.216 ( -0.263 -1.976 -0.260) 2.010 1.216 ( -0.263 1.976 -0.260) 2.010 1.256 ( -0.713 -1.845 1.579) 2.531 1.256 ( -0.713 1.845 1.579) 2.531 1.331 ( 1.459 -0.403 0.013) 1.514 1.331 ( 1.459 0.403 0.013) 1.514 1.358 ( 1.321 -0.973 -0.413) 1.692 1.358 ( 1.321 0.973 -0.413) 1.692 1.433 ( -0.165 -2.582 -1.012) 2.778 1.433 ( -0.165 2.582 -1.012) 2.778 1.467 ( -1.960 -1.760 -0.652) 2.714 1.467 ( -1.960 1.760 -0.652) 2.714 1.562 ( -0.461 -0.300 0.743) 0.924 1.562 ( -0.461 0.300 0.743) 0.924 1.630 ( 0.805 -1.557 2.716) 3.232 1.630 ( 0.805 1.557 2.716) 3.232 1.697 ( -1.233 -1.911 -0.962) 2.469 1.697 ( -1.233 1.911 -0.962) 2.469 1.809 ( -0.527 -0.954 -0.294) 1.129 1.809 ( -0.527 0.954 -0.294) 1.129 1.850 ( -0.115 -0.943 -0.855) 1.278 1.850 ( -0.115 0.943 -0.855) 1.278 1.906 ( 0.350 -2.043 0.080) 2.075 1.906 ( 0.350 2.043 0.080) 2.075 1.930 ( -0.254 -1.945 -0.466) 2.016 1.930 ( -0.254 1.945 -0.466) 2.016 2.012 ( 0.285 -0.622 1.280) 1.451 2.012 ( 0.285 0.622 1.280) 1.451 2.107 ( -0.867 -1.947 -0.898) 2.312 2.107 ( -0.867 1.947 -0.898) 2.312 2.186 ( -0.574 -1.357 0.671) 1.619 2.186 ( -0.574 1.357 0.671) 1.619 2.247 ( 0.451 -1.666 1.808) 2.499 2.247 ( 0.451 1.666 1.808) 2.499 2.296 ( -0.009 -1.104 -2.903) 3.105 2.296 ( -0.009 1.104 -2.903) 3.105 2.361 ( 0.053 -1.762 1.825) 2.537 2.361 ( 0.053 1.762 1.825) 2.537 2.395 ( 0.707 -1.917 -1.808) 2.728 2.395 ( 0.707 1.917 -1.808) 2.728 2.514 ( -0.421 -1.217 0.433) 1.358 2.514 ( -0.421 1.217 0.433) 1.358 2.534 ( 0.602 -1.176 0.570) 1.439 2.534 ( 0.602 1.176 0.570) 1.439 2.598 ( -0.244 -1.876 -0.440) 1.942 2.598 ( -0.244 1.876 -0.440) 1.942 2.661 ( 0.615 -1.130 0.947) 1.597 2.661 ( 0.615 1.130 0.947) 1.597 2.740 ( 1.569 -0.620 -0.714) 1.832 2.740 ( 1.569 0.620 -0.714) 1.832 2.820 ( -1.490 -1.967 -0.809) 2.597 2.820 ( -1.490 1.967 -0.809) 2.597 2.917 ( 1.001 -0.299 -0.540) 1.176 2.917 ( 1.001 0.299 -0.540) 1.176 2.933 ( -1.241 -1.378 1.391) 2.318 2.933 ( -1.241 1.378 1.391) 2.318 3.003 ( 0.014 -1.604 0.021) 1.604 3.003 ( 0.014 1.604 0.021) 1.604 3.014 ( 0.176 -1.550 -0.656) 1.693 3.014 ( 0.176 1.550 -0.656) 1.693 3.119 ( 0.056 -0.841 0.800) 1.163 3.119 ( 0.056 0.841 0.800) 1.163 3.173 ( 0.527 -0.772 -0.639) 1.132 3.173 ( 0.527 0.772 -0.639) 1.132 3.263 ( 0.141 -1.365 0.945) 1.666 3.263 ( 0.141 1.365 0.945) 1.666 3.314 ( 0.010 -0.810 -1.117) 1.379 3.314 ( 0.010 0.810 -1.117) 1.379 3.433 ( -0.216 -1.712 -0.284) 1.749 3.433 ( -0.216 1.712 -0.284) 1.749 3.601 ( -0.346 -0.193 0.244) 0.465 3.601 ( -0.346 0.193 0.244) 0.465 3.678 ( -0.062 -0.543 0.368) 0.659 3.678 ( -0.062 0.543 0.368) 0.659 3.881 ( 0.241 -1.254 -0.010) 1.277 3.881 ( 0.241 1.254 -0.010) 1.277 4.003 ( 0.199 -0.439 -0.072) 0.487 4.003 ( 0.199 0.439 -0.072) 0.487 4.094 ( -0.157 -0.085 -0.131) 0.222 4.094 ( -0.157 0.085 -0.131) 0.222 4.151 ( 0.042 -0.560 0.077) 0.567 4.151 ( 0.042 0.560 0.077) 0.567 4.175 ( 0.216 -0.275 0.329) 0.480 4.175 ( 0.216 0.275 0.329) 0.480 4.346 ( 0.193 -0.357 0.075) 0.413 4.346 ( 0.193 0.357 0.075) 0.413 4.466 ( -0.169 -0.018 -0.137) 0.219 4.466 ( -0.169 0.018 -0.137) 0.219 4.588 ( 0.046 -0.074 0.014) 0.088 4.588 ( 0.046 0.074 0.014) 0.088 5.784 ( 0.158 -0.859 0.042) 0.874 5.784 ( 0.158 0.859 0.042) 0.874 5.956 ( -0.023 -1.586 -0.136) 1.592 5.956 ( -0.023 1.586 -0.136) 1.592 6.249 ( 0.023 -0.591 0.153) 0.611 6.249 ( 0.023 0.591 0.153) 0.611 6.331 ( -0.346 -0.348 -0.107) 0.502 6.331 ( -0.346 0.348 -0.107) 0.502 6.451 ( -0.074 -0.934 0.090) 0.941 6.451 ( -0.074 0.934 0.090) 0.941 6.612 ( 0.261 -1.707 -0.057) 1.728 6.612 ( 0.261 1.707 -0.057) 1.728 6.625 ( 0.071 -0.150 -0.034) 0.169 6.625 ( 0.071 0.150 -0.034) 0.169 6.728 ( -0.007 -0.584 0.001) 0.584 6.728 ( -0.007 0.584 0.001) 0.584 7.089 ( 0.024 -1.118 0.016) 1.119 7.089 ( 0.024 1.118 0.016) 1.119 7.124 ( 0.015 -0.307 0.107) 0.326 7.124 ( 0.015 0.307 0.107) 0.326 7.286 ( 0.453 -0.197 0.117) 0.507 7.286 ( 0.453 0.197 0.117) 0.507 7.329 ( 0.564 -0.091 -0.000) 0.571 7.329 ( 0.564 0.091 -0.000) 0.571 7.455 ( -0.634 -1.419 -0.146) 1.561 7.455 ( -0.634 1.419 -0.146) 1.561 7.475 ( -0.330 -0.838 -0.206) 0.923 7.475 ( -0.330 0.838 -0.206) 0.923 7.739 ( 0.515 -0.510 0.458) 0.857 7.739 ( 0.515 0.510 0.458) 0.857 7.828 ( -0.473 -0.354 -0.541) 0.801 7.828 ( -0.473 0.354 -0.541) 0.801 7.905 ( -0.735 -0.453 0.336) 0.926 7.905 ( -0.735 0.453 0.336) 0.926 8.051 ( 0.364 -0.276 -0.033) 0.458 8.051 ( 0.364 0.276 -0.033) 0.458 ======================= Grid point 35 (13/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.254 ( 1.212 0.000 11.763) 11.826 0.271 ( 3.680 0.000 11.089) 11.684 0.491 ( -3.557 0.000 -6.506) 7.415 0.516 ( -0.205 0.000 9.274) 9.276 0.566 ( 0.922 0.000 -2.508) 2.672 0.762 ( 4.315 0.000 -1.780) 4.668 0.804 ( -4.191 0.000 1.322) 4.395 0.814 ( -3.531 0.000 -0.271) 3.542 0.844 ( 3.856 0.000 -1.218) 4.044 0.862 ( 1.877 0.000 1.081) 2.166 0.888 ( -2.039 0.000 -0.834) 2.203 0.906 ( 4.338 0.000 -4.607) 6.328 0.993 ( -0.674 0.000 -0.159) 0.692 1.046 ( -2.257 0.000 -5.031) 5.514 1.165 ( 0.407 0.000 5.650) 5.665 1.171 ( -1.497 0.000 2.061) 2.547 1.210 ( -1.153 0.000 1.611) 1.981 1.213 ( -0.968 0.000 4.674) 4.773 1.221 ( -3.496 0.000 4.654) 5.821 1.223 ( -0.175 0.000 1.606) 1.615 1.268 ( -1.302 0.000 1.027) 1.659 1.315 ( 4.165 0.000 -2.244) 4.732 1.321 ( 0.084 0.000 -0.430) 0.438 1.341 ( -2.898 0.000 -3.787) 4.769 1.364 ( 2.289 0.000 -3.496) 4.178 1.395 ( 1.100 0.000 -4.488) 4.621 1.429 ( -2.222 0.000 0.294) 2.241 1.488 ( 2.585 0.000 -5.661) 6.223 1.505 ( 1.652 0.000 2.461) 2.965 1.547 ( 0.078 0.000 -0.822) 0.826 1.598 ( -0.439 0.000 1.572) 1.632 1.601 ( -0.087 0.000 0.259) 0.273 1.660 ( -2.183 0.000 -0.869) 2.349 1.675 ( 0.218 0.000 -2.645) 2.654 1.724 ( 0.013 0.000 1.105) 1.105 1.726 ( -0.211 0.000 -1.922) 1.933 1.737 ( 0.090 0.000 -0.688) 0.694 1.831 ( 2.833 0.000 -4.172) 5.043 1.851 ( -1.776 0.000 0.292) 1.800 1.871 ( 4.614 0.000 -1.866) 4.977 1.906 ( -1.051 0.000 3.834) 3.975 1.933 ( -1.161 0.000 3.558) 3.743 1.965 ( -0.907 0.000 0.449) 1.012 2.009 ( 0.494 0.000 0.161) 0.519 2.015 ( 0.813 0.000 1.732) 1.913 2.028 ( 1.124 0.000 -1.150) 1.608 2.054 ( 1.985 0.000 -0.063) 1.986 2.125 ( -2.405 0.000 -3.680) 4.396 2.164 ( 2.055 0.000 0.449) 2.103 2.172 ( -0.801 0.000 -0.744) 1.094 2.220 ( 0.188 0.000 2.520) 2.527 2.231 ( -0.217 0.000 1.195) 1.215 2.240 ( -3.009 0.000 4.218) 5.181 2.261 ( 0.690 0.000 -1.769) 1.899 2.277 ( -3.195 0.000 3.078) 4.437 2.306 ( -2.111 0.000 -0.868) 2.282 2.359 ( 0.624 0.000 -3.433) 3.489 2.372 ( 5.220 0.000 -3.731) 6.417 2.435 ( -2.962 0.000 3.861) 4.866 2.509 ( 0.048 0.000 -1.359) 1.360 2.510 ( -0.334 0.000 1.298) 1.340 2.559 ( 1.214 0.000 -2.857) 3.104 2.586 ( 0.312 0.000 2.736) 2.754 2.664 ( 1.097 0.000 -1.705) 2.027 2.698 ( -2.078 0.000 1.711) 2.692 2.714 ( 0.966 0.000 0.461) 1.070 2.724 ( -2.194 0.000 0.840) 2.349 2.731 ( 1.673 0.000 -1.013) 1.956 2.804 ( -0.740 0.000 0.102) 0.747 2.823 ( 0.061 0.000 -1.382) 1.384 2.894 ( -1.106 0.000 1.744) 2.066 2.929 ( 0.303 0.000 -0.809) 0.864 2.943 ( -0.267 0.000 0.073) 0.277 2.952 ( 1.299 0.000 -0.645) 1.451 2.995 ( 1.368 0.000 0.402) 1.426 2.998 ( -0.437 0.000 1.196) 1.273 3.063 ( 0.445 0.000 0.710) 0.838 3.086 ( -1.442 0.000 -0.726) 1.615 3.098 ( 1.805 0.000 2.087) 2.760 3.125 ( -3.434 0.000 0.305) 3.447 3.153 ( 0.964 0.000 1.829) 2.067 3.182 ( -0.509 0.000 -0.302) 0.592 3.193 ( 1.698 0.000 -2.190) 2.772 3.252 ( 0.432 0.000 -4.266) 4.288 3.354 ( -1.280 0.000 1.600) 2.049 3.388 ( -1.646 0.000 0.197) 1.658 3.402 ( 1.514 0.000 -0.442) 1.578 3.416 ( -0.162 0.000 -2.937) 2.941 3.615 ( -0.345 0.000 0.415) 0.540 3.617 ( 0.876 0.000 0.075) 0.880 3.686 ( 0.720 0.000 1.089) 1.306 3.688 ( -0.888 0.000 1.005) 1.341 3.853 ( -2.981 0.000 2.416) 3.837 3.907 ( 1.240 0.000 -1.716) 2.118 3.975 ( 0.394 0.000 3.055) 3.080 4.039 ( 0.652 0.000 1.178) 1.347 4.042 ( -1.048 0.000 -2.261) 2.492 4.077 ( 0.096 0.000 -1.854) 1.856 4.136 ( 0.427 0.000 0.718) 0.836 4.152 ( -0.230 0.000 -0.412) 0.471 4.200 ( 0.740 0.000 -0.046) 0.742 4.200 ( -0.998 0.000 -0.077) 1.001 4.335 ( -0.642 0.000 0.043) 0.644 4.338 ( 0.844 0.000 -0.205) 0.868 4.458 ( -0.326 0.000 0.868) 0.927 4.477 ( 1.090 0.000 -0.613) 1.251 4.584 ( 0.198 0.000 0.206) 0.286 4.590 ( -0.160 0.000 -0.278) 0.321 5.840 ( -1.067 0.000 2.302) 2.537 5.906 ( 0.454 0.000 -2.987) 3.022 5.978 ( 5.685 0.000 0.318) 5.694 5.985 ( -13.610 0.000 -0.279) 13.613 6.261 ( -0.227 0.000 0.410) 0.469 6.271 ( 0.464 0.000 -0.404) 0.615 6.295 ( -0.990 0.000 0.983) 1.395 6.317 ( 0.479 0.000 -0.737) 0.879 6.418 ( -0.435 0.000 1.046) 1.133 6.449 ( 0.851 0.000 -1.542) 1.761 6.555 ( 0.648 0.000 2.252) 2.344 6.601 ( -2.438 0.000 -1.533) 2.879 6.657 ( -1.125 0.000 1.553) 1.917 6.661 ( -1.080 0.000 1.788) 2.089 6.703 ( 1.018 0.000 -2.102) 2.335 6.710 ( 1.714 0.000 -2.082) 2.697 7.075 ( -1.614 0.000 0.912) 1.854 7.096 ( 1.350 0.000 -0.808) 1.573 7.098 ( -0.491 0.000 2.343) 2.394 7.146 ( 0.556 0.000 -1.492) 1.592 7.320 ( 0.259 0.000 0.102) 0.278 7.322 ( -0.356 0.000 -0.071) 0.363 7.357 ( -0.043 0.000 1.238) 1.238 7.385 ( 0.237 0.000 -0.994) 1.022 7.469 ( 0.222 0.000 0.103) 0.244 7.477 ( 0.070 0.000 -0.464) 0.469 7.558 ( 6.125 0.000 0.497) 6.145 7.571 ( -2.238 0.000 -0.467) 2.287 7.688 ( 0.347 0.000 1.828) 1.860 7.748 ( -0.141 0.000 -3.167) 3.170 7.833 ( -0.730 0.000 0.045) 0.731 7.840 ( 1.480 0.000 -0.586) 1.591 7.930 ( -2.369 0.000 2.880) 3.729 7.981 ( 6.353 0.000 -1.431) 6.512 7.984 ( -2.940 0.000 2.189) 3.666 8.032 ( 2.313 0.000 -1.703) 2.873 ======================= Grid point 36 (14/32) ======================= q-point: ( 0.20 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.343 ( -1.290 0.000 0.915) 1.581 0.396 ( 2.919 0.000 -11.139) 11.515 0.481 ( 7.307 0.000 1.593) 7.479 0.535 ( 9.216 0.000 7.326) 11.773 0.678 ( -2.696 0.000 1.445) 3.059 0.733 ( -6.760 0.000 4.822) 8.304 0.734 ( -6.477 0.000 0.853) 6.533 0.751 ( 4.038 0.000 -10.986) 11.705 0.828 ( -1.911 0.000 -0.714) 2.041 0.877 ( 1.833 0.000 0.716) 1.968 0.898 ( 0.487 0.000 -2.689) 2.732 0.911 ( 1.570 0.000 0.466) 1.638 0.987 ( 0.451 0.000 -1.247) 1.326 1.017 ( 0.557 0.000 4.728) 4.761 1.149 ( -9.032 0.000 2.167) 9.288 1.161 ( -1.885 0.000 1.712) 2.546 1.204 ( -3.368 0.000 2.182) 4.013 1.214 ( 2.221 0.000 0.526) 2.282 1.240 ( 0.873 0.000 1.072) 1.383 1.276 ( 3.070 0.000 0.570) 3.122 1.296 ( 1.294 0.000 0.190) 1.307 1.298 ( 0.450 0.000 -1.817) 1.872 1.317 ( -1.046 0.000 2.326) 2.550 1.343 ( 0.084 0.000 -1.446) 1.449 1.353 ( 1.932 0.000 -3.677) 4.153 1.386 ( 3.351 0.000 -0.075) 3.352 1.423 ( -0.012 0.000 1.140) 1.140 1.448 ( -4.291 0.000 -2.689) 5.064 1.504 ( 1.322 0.000 -0.807) 1.549 1.505 ( -2.707 0.000 1.326) 3.014 1.608 ( -1.217 0.000 -0.414) 1.286 1.615 ( 0.265 0.000 1.066) 1.098 1.659 ( -0.079 0.000 0.173) 0.190 1.664 ( 2.534 0.000 -0.133) 2.538 1.706 ( 0.810 0.000 -0.052) 0.812 1.718 ( -3.593 0.000 2.553) 4.407 1.774 ( 4.752 0.000 -1.446) 4.968 1.817 ( 2.525 0.000 -4.223) 4.920 1.839 ( 0.308 0.000 -0.966) 1.014 1.916 ( -0.432 0.000 -0.884) 0.984 1.928 ( -2.438 0.000 4.026) 4.707 1.939 ( 2.390 0.000 -0.441) 2.431 1.959 ( -1.771 0.000 2.621) 3.163 1.961 ( -3.272 0.000 -3.374) 4.700 2.004 ( 0.294 0.000 -0.872) 0.920 2.018 ( -1.019 0.000 -0.737) 1.258 2.083 ( 0.429 0.000 -2.023) 2.068 2.113 ( 0.248 0.000 2.708) 2.719 2.125 ( -1.140 0.000 -0.798) 1.391 2.150 ( -3.221 0.000 -0.508) 3.260 2.192 ( -2.535 0.000 -0.411) 2.568 2.227 ( -3.316 0.000 -1.701) 3.726 2.251 ( 0.081 0.000 -1.311) 1.313 2.276 ( 1.997 0.000 3.537) 4.062 2.284 ( -0.913 0.000 4.164) 4.263 2.289 ( -2.284 0.000 4.330) 4.895 2.331 ( 1.494 0.000 -4.227) 4.483 2.418 ( 4.956 0.000 -3.967) 6.348 2.444 ( -3.500 0.000 5.107) 6.191 2.501 ( 1.069 0.000 -0.781) 1.323 2.527 ( 1.025 0.000 0.682) 1.231 2.543 ( 1.425 0.000 -2.834) 3.173 2.615 ( -1.435 0.000 2.457) 2.845 2.643 ( 0.857 0.000 -4.204) 4.290 2.691 ( -2.020 0.000 0.395) 2.059 2.710 ( 0.799 0.000 2.024) 2.176 2.734 ( 0.876 0.000 0.878) 1.240 2.763 ( 1.916 0.000 0.250) 1.932 2.803 ( 0.227 0.000 0.325) 0.397 2.810 ( 0.121 0.000 -0.523) 0.537 2.901 ( -0.765 0.000 1.723) 1.885 2.921 ( -0.682 0.000 -0.235) 0.721 2.937 ( -0.003 0.000 -1.126) 1.126 2.960 ( 0.721 0.000 -0.302) 0.781 2.990 ( -1.421 0.000 1.112) 1.804 2.994 ( -0.465 0.000 -0.979) 1.084 3.076 ( 1.112 0.000 -0.248) 1.139 3.082 ( 1.031 0.000 -1.028) 1.456 3.107 ( 0.229 0.000 0.645) 0.685 3.150 ( -1.314 0.000 1.246) 1.811 3.174 ( 2.189 0.000 0.318) 2.212 3.192 ( 0.748 0.000 -1.682) 1.841 3.194 ( -0.171 0.000 2.585) 2.591 3.211 ( 1.431 0.000 -3.120) 3.433 3.360 ( -1.391 0.000 2.758) 3.089 3.360 ( -2.227 0.000 0.861) 2.388 3.399 ( 1.202 0.000 -1.976) 2.313 3.421 ( 1.172 0.000 -0.268) 1.203 3.605 ( -0.651 0.000 -0.406) 0.767 3.628 ( 0.481 0.000 -0.285) 0.559 3.675 ( -1.328 0.000 0.227) 1.347 3.704 ( 0.463 0.000 -0.092) 0.472 3.858 ( -0.885 0.000 2.603) 2.749 3.905 ( 0.549 0.000 -1.373) 1.479 3.997 ( -0.032 0.000 -2.220) 2.221 4.006 ( -1.161 0.000 2.978) 3.197 4.066 ( 0.866 0.000 -1.093) 1.394 4.085 ( 2.409 0.000 0.604) 2.483 4.145 ( 0.368 0.000 -0.806) 0.886 4.158 ( 1.072 0.000 0.522) 1.192 4.183 ( -0.971 0.000 0.264) 1.007 4.214 ( 0.773 0.000 -0.010) 0.773 4.326 ( -0.402 0.000 0.066) 0.407 4.352 ( 1.090 0.000 -0.351) 1.145 4.461 ( -0.350 0.000 0.550) 0.652 4.475 ( 0.338 0.000 -1.112) 1.162 4.582 ( -0.341 0.000 -0.227) 0.410 4.589 ( 0.036 0.000 0.181) 0.185 5.840 ( -4.364 0.000 3.916) 5.864 5.871 ( -2.870 0.000 2.507) 3.811 5.885 ( 0.944 0.000 -2.318) 2.503 6.083 ( 3.511 0.000 2.680) 4.417 6.258 ( -0.542 0.000 0.165) 0.567 6.272 ( 0.435 0.000 -0.554) 0.704 6.293 ( -0.994 0.000 1.048) 1.445 6.319 ( 0.709 0.000 -0.521) 0.880 6.428 ( -0.011 0.000 0.945) 0.946 6.451 ( 1.584 0.000 -1.393) 2.110 6.565 ( -0.526 0.000 -1.129) 1.245 6.606 ( 1.347 0.000 2.927) 3.222 6.657 ( -1.186 0.000 1.742) 2.108 6.669 ( -0.850 0.000 1.567) 1.783 6.697 ( 1.220 0.000 -1.873) 2.236 6.714 ( 2.050 0.000 -2.231) 3.030 7.062 ( -1.332 0.000 0.932) 1.626 7.110 ( 1.367 0.000 -0.666) 1.521 7.113 ( -0.904 0.000 1.977) 2.174 7.133 ( 0.489 0.000 -1.965) 2.025 7.316 ( -0.158 0.000 -0.211) 0.264 7.324 ( -0.021 0.000 0.307) 0.307 7.366 ( -0.478 0.000 1.156) 1.251 7.368 ( -0.323 0.000 -1.228) 1.269 7.458 ( -2.321 0.000 -0.901) 2.489 7.466 ( -0.468 0.000 -0.477) 0.668 7.513 ( -1.273 0.000 -1.644) 2.079 7.600 ( 0.839 0.000 -0.398) 0.928 7.716 ( 0.660 0.000 -2.597) 2.680 7.727 ( 1.096 0.000 2.455) 2.689 7.805 ( -2.283 0.000 -0.538) 2.346 7.836 ( -1.228 0.000 0.106) 1.233 7.904 ( -2.128 0.000 0.385) 2.162 7.987 ( -0.572 0.000 2.223) 2.296 7.996 ( 1.469 0.000 -2.875) 3.229 8.073 ( 3.588 0.000 -2.406) 4.320 ======================= Grid point 37 (15/32) ======================= q-point: ( 0.40 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.371 ( 6.778 0.000 -4.361) 8.060 0.382 ( 4.655 0.000 -0.241) 4.662 0.535 ( 0.204 0.000 -4.828) 4.832 0.543 ( -5.687 0.000 -7.165) 9.147 0.615 ( -5.523 0.000 1.839) 5.822 0.678 ( -3.257 0.000 5.449) 6.348 0.792 ( 7.751 0.000 -1.828) 7.964 0.793 ( 5.980 0.000 4.513) 7.492 0.831 ( 3.262 0.000 0.786) 3.356 0.902 ( 0.193 0.000 0.018) 0.194 0.905 ( -1.183 0.000 -0.899) 1.486 0.906 ( 2.364 0.000 -0.035) 2.365 0.970 ( -1.267 0.000 -1.070) 1.658 1.007 ( -7.812 0.000 -0.767) 7.850 1.075 ( -2.865 0.000 4.955) 5.723 1.150 ( -4.284 0.000 2.979) 5.218 1.173 ( -1.008 0.000 -0.051) 1.010 1.234 ( -1.514 0.000 -3.763) 4.056 1.247 ( 1.980 0.000 -2.391) 3.104 1.262 ( 2.387 0.000 -1.309) 2.722 1.293 ( -0.797 0.000 -1.647) 1.829 1.298 ( -2.736 0.000 -2.085) 3.440 1.344 ( 1.364 0.000 -0.095) 1.367 1.346 ( -0.214 0.000 3.735) 3.741 1.364 ( 2.062 0.000 -0.617) 2.152 1.378 ( 1.521 0.000 1.418) 2.080 1.409 ( -0.507 0.000 -0.932) 1.061 1.422 ( -1.212 0.000 0.355) 1.263 1.538 ( 3.050 0.000 2.443) 3.908 1.543 ( 0.390 0.000 1.921) 1.961 1.594 ( -5.669 0.000 1.360) 5.830 1.611 ( 1.055 0.000 1.293) 1.669 1.656 ( -0.589 0.000 0.211) 0.626 1.656 ( 2.399 0.000 -3.285) 4.068 1.693 ( -1.268 0.000 2.395) 2.710 1.779 ( 3.262 0.000 2.627) 4.188 1.805 ( 1.594 0.000 -3.622) 3.958 1.821 ( 2.647 0.000 -1.331) 2.963 1.860 ( 3.601 0.000 0.486) 3.634 1.868 ( -3.848 0.000 0.224) 3.855 1.906 ( -0.927 0.000 -0.850) 1.258 1.930 ( -3.380 0.000 1.498) 3.697 1.940 ( -2.241 0.000 3.238) 3.938 1.981 ( 0.866 0.000 -0.467) 0.984 2.016 ( 3.337 0.000 -2.085) 3.935 2.020 ( 1.191 0.000 2.302) 2.592 2.050 ( -0.175 0.000 -3.607) 3.611 2.088 ( -1.502 0.000 -1.952) 2.463 2.097 ( -1.806 0.000 -0.275) 1.827 2.102 ( -1.969 0.000 -1.110) 2.260 2.160 ( -2.150 0.000 2.927) 3.632 2.212 ( 1.046 0.000 0.367) 1.109 2.238 ( 1.034 0.000 -2.025) 2.273 2.263 ( -1.616 0.000 -3.391) 3.756 2.299 ( -1.937 0.000 3.828) 4.291 2.321 ( -1.452 0.000 4.582) 4.806 2.365 ( 2.962 0.000 0.932) 3.105 2.426 ( 2.958 0.000 -4.499) 5.384 2.444 ( -4.507 0.000 5.536) 7.138 2.501 ( 0.090 0.000 -2.081) 2.083 2.537 ( -0.668 0.000 -0.845) 1.077 2.548 ( 2.400 0.000 -1.891) 3.056 2.597 ( -1.881 0.000 0.550) 1.960 2.604 ( 1.970 0.000 -4.144) 4.589 2.687 ( -0.675 0.000 1.973) 2.085 2.751 ( -0.092 0.000 0.026) 0.095 2.762 ( 0.773 0.000 3.143) 3.237 2.788 ( -0.188 0.000 1.279) 1.293 2.816 ( 0.855 0.000 0.227) 0.884 2.822 ( 2.096 0.000 -0.339) 2.123 2.893 ( -1.372 0.000 -0.571) 1.486 2.906 ( -1.184 0.000 1.476) 1.892 2.942 ( 1.353 0.000 -0.050) 1.354 2.965 ( -0.671 0.000 -0.127) 0.683 2.968 ( 0.244 0.000 -1.628) 1.647 2.993 ( -0.673 0.000 1.485) 1.630 3.086 ( 0.721 0.000 -1.073) 1.293 3.097 ( 2.319 0.000 -1.773) 2.919 3.104 ( -0.092 0.000 -0.357) 0.369 3.127 ( -1.672 0.000 0.569) 1.766 3.195 ( 1.643 0.000 -1.021) 1.935 3.202 ( 0.072 0.000 0.217) 0.228 3.203 ( -2.142 0.000 1.888) 2.855 3.217 ( 1.994 0.000 -1.212) 2.334 3.351 ( -0.652 0.000 1.908) 2.016 3.369 ( -1.869 0.000 2.635) 3.231 3.400 ( 1.151 0.000 -0.982) 1.513 3.425 ( 0.216 0.000 -0.975) 0.999 3.592 ( -0.300 0.000 -0.291) 0.418 3.622 ( 0.105 0.000 -1.291) 1.295 3.660 ( -0.634 0.000 0.120) 0.645 3.694 ( -0.208 0.000 -1.648) 1.661 3.871 ( -1.013 0.000 1.805) 2.070 3.897 ( 0.810 0.000 -1.034) 1.314 3.998 ( 1.697 0.000 -0.403) 1.745 4.006 ( -2.190 0.000 1.551) 2.683 4.078 ( 0.925 0.000 0.375) 0.998 4.109 ( 0.469 0.000 -0.416) 0.627 4.147 ( 0.831 0.000 -0.293) 0.882 4.173 ( 0.132 0.000 -0.296) 0.324 4.180 ( -0.400 0.000 1.076) 1.148 4.217 ( 0.134 0.000 -0.690) 0.703 4.327 ( 0.038 0.000 0.600) 0.601 4.358 ( 0.541 0.000 -0.882) 1.035 4.462 ( -0.381 0.000 0.538) 0.659 4.472 ( 0.698 0.000 -0.585) 0.911 4.578 ( 0.005 0.000 0.110) 0.110 4.588 ( -0.168 0.000 -0.091) 0.191 5.830 ( -2.562 0.000 3.882) 4.652 5.879 ( -1.656 0.000 3.957) 4.290 5.880 ( 1.518 0.000 -1.856) 2.398 6.102 ( -2.263 0.000 -1.768) 2.872 6.251 ( -0.322 0.000 0.281) 0.427 6.272 ( 0.513 0.000 -0.707) 0.874 6.292 ( -0.477 0.000 1.030) 1.135 6.321 ( 0.324 0.000 -0.695) 0.767 6.434 ( -0.651 0.000 0.597) 0.883 6.457 ( 1.248 0.000 -1.549) 1.989 6.562 ( 0.991 0.000 0.383) 1.062 6.639 ( -2.020 0.000 1.596) 2.575 6.656 ( -1.399 0.000 0.381) 1.450 6.664 ( -0.927 0.000 1.637) 1.882 6.696 ( 1.391 0.000 -1.823) 2.293 6.720 ( 1.998 0.000 -2.290) 3.039 7.056 ( -0.901 0.000 1.239) 1.532 7.113 ( 0.377 0.000 -1.970) 2.006 7.116 ( -1.434 0.000 1.529) 2.096 7.127 ( 1.660 0.000 -0.868) 1.874 7.317 ( 0.349 0.000 0.031) 0.350 7.324 ( -0.501 0.000 0.147) 0.522 7.358 ( 0.753 0.000 -0.585) 0.953 7.368 ( -1.337 0.000 0.697) 1.508 7.413 ( 0.733 0.000 -0.617) 0.957 7.454 ( -0.205 0.000 -0.525) 0.563 7.514 ( 1.204 0.000 0.589) 1.340 7.594 ( -0.385 0.000 -1.176) 1.237 7.716 ( 2.382 0.000 -1.187) 2.661 7.754 ( -2.816 0.000 -0.593) 2.878 7.778 ( 1.378 0.000 2.269) 2.655 7.826 ( -1.126 0.000 1.652) 1.999 7.882 ( -0.802 0.000 -0.278) 0.849 7.982 ( 1.621 0.000 -3.662) 4.005 8.005 ( -0.753 0.000 2.203) 2.329 8.080 ( 1.428 0.000 -2.790) 3.135 ======================= Grid point 38 (16/32) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.336 ( -10.434 0.000 -0.230) 10.436 0.345 ( -9.855 0.000 -3.601) 10.492 0.452 ( 2.196 0.000 0.513) 2.255 0.505 ( 6.930 0.000 -4.098) 8.051 0.681 ( 4.219 0.000 4.132) 5.905 0.694 ( 1.651 0.000 -0.692) 1.790 0.812 ( -8.938 0.000 -0.830) 8.977 0.834 ( -0.208 0.000 -1.118) 1.137 0.837 ( 1.491 0.000 0.143) 1.498 0.888 ( -1.697 0.000 -0.039) 1.698 0.905 ( -4.686 0.000 1.454) 4.907 0.923 ( 2.734 0.000 -1.245) 3.004 0.975 ( 1.979 0.000 1.597) 2.543 0.977 ( 7.035 0.000 -1.196) 7.136 1.087 ( -2.864 0.000 5.096) 5.845 1.123 ( -3.452 0.000 4.127) 5.380 1.160 ( -0.328 0.000 -0.586) 0.672 1.190 ( -0.786 0.000 -0.704) 1.055 1.242 ( -1.493 0.000 0.364) 1.537 1.269 ( 2.856 0.000 -3.710) 4.682 1.275 ( 3.171 0.000 -1.434) 3.480 1.281 ( 2.794 0.000 -0.937) 2.947 1.357 ( -3.126 0.000 -0.534) 3.171 1.361 ( -0.311 0.000 -1.305) 1.341 1.373 ( -0.109 0.000 0.505) 0.517 1.386 ( 4.567 0.000 0.214) 4.572 1.399 ( -2.196 0.000 0.754) 2.322 1.449 ( 2.629 0.000 -0.429) 2.664 1.522 ( -4.583 0.000 3.320) 5.660 1.544 ( -1.112 0.000 0.198) 1.129 1.616 ( 4.451 0.000 -0.799) 4.522 1.646 ( 4.008 0.000 -0.556) 4.047 1.647 ( -2.041 0.000 0.459) 2.092 1.690 ( 2.891 0.000 -2.057) 3.548 1.719 ( -0.278 0.000 2.753) 2.767 1.772 ( -0.173 0.000 -1.803) 1.811 1.805 ( -3.333 0.000 -0.553) 3.378 1.852 ( 0.703 0.000 1.202) 1.393 1.853 ( 1.491 0.000 1.719) 2.276 1.860 ( -2.481 0.000 -1.696) 3.005 1.899 ( -1.328 0.000 -0.494) 1.417 1.922 ( 3.007 0.000 -0.193) 3.014 1.935 ( -3.120 0.000 2.620) 4.074 1.977 ( -0.053 0.000 -0.112) 0.124 2.008 ( -2.224 0.000 -1.788) 2.853 2.019 ( 2.084 0.000 -2.797) 3.488 2.046 ( 2.234 0.000 -1.779) 2.856 2.085 ( 3.794 0.000 -0.323) 3.808 2.088 ( -0.186 0.000 1.399) 1.412 2.121 ( 2.280 0.000 0.376) 2.311 2.164 ( -1.893 0.000 2.882) 3.448 2.208 ( -1.242 0.000 -0.216) 1.260 2.228 ( 1.037 0.000 -0.280) 1.074 2.242 ( 2.482 0.000 -2.151) 3.284 2.313 ( -3.056 0.000 4.427) 5.380 2.348 ( -1.741 0.000 3.022) 3.488 2.384 ( 0.668 0.000 -2.693) 2.775 2.419 ( 2.124 0.000 -3.772) 4.329 2.443 ( -1.132 0.000 2.944) 3.155 2.486 ( 2.154 0.000 -1.148) 2.441 2.498 ( -3.164 0.000 1.137) 3.362 2.547 ( -0.682 0.000 -0.196) 0.710 2.589 ( 1.350 0.000 -1.904) 2.334 2.614 ( 2.640 0.000 -1.423) 2.999 2.703 ( -0.905 0.000 2.556) 2.712 2.735 ( -0.374 0.000 -1.597) 1.640 2.775 ( -3.910 0.000 2.982) 4.917 2.781 ( -2.105 0.000 0.646) 2.202 2.844 ( 2.445 0.000 -0.643) 2.528 2.845 ( 0.685 0.000 -0.733) 1.003 2.891 ( 0.623 0.000 1.581) 1.699 2.895 ( -0.845 0.000 0.202) 0.869 2.939 ( -0.810 0.000 -0.776) 1.121 2.954 ( 0.401 0.000 -1.086) 1.158 2.970 ( -0.602 0.000 1.494) 1.611 2.991 ( -0.557 0.000 -0.487) 0.740 3.069 ( -1.025 0.000 -0.108) 1.031 3.093 ( -0.325 0.000 -0.959) 1.013 3.120 ( 0.473 0.000 -0.900) 1.017 3.123 ( 1.132 0.000 1.049) 1.543 3.182 ( -2.219 0.000 -0.249) 2.233 3.190 ( -1.001 0.000 0.790) 1.275 3.213 ( 1.883 0.000 -0.837) 2.061 3.236 ( 1.977 0.000 -1.000) 2.215 3.362 ( -1.803 0.000 1.507) 2.350 3.386 ( 1.162 0.000 2.547) 2.800 3.410 ( -0.043 0.000 -1.563) 1.564 3.411 ( 1.292 0.000 -0.468) 1.374 3.591 ( 0.082 0.000 0.456) 0.464 3.609 ( 0.432 0.000 -1.382) 1.448 3.661 ( 0.077 0.000 0.851) 0.854 3.670 ( -0.277 0.000 -1.181) 1.213 3.867 ( -1.819 0.000 1.426) 2.311 3.905 ( 1.281 0.000 -0.878) 1.554 3.982 ( -2.485 0.000 1.029) 2.690 4.027 ( 2.053 0.000 0.031) 2.053 4.096 ( 0.497 0.000 0.578) 0.762 4.097 ( -0.627 0.000 -1.114) 1.278 4.153 ( -1.226 0.000 -0.701) 1.412 4.162 ( 0.493 0.000 0.376) 0.620 4.193 ( 0.083 0.000 1.290) 1.292 4.207 ( 0.036 0.000 -0.996) 0.996 4.337 ( -0.055 0.000 0.820) 0.821 4.349 ( -0.115 0.000 -1.112) 1.118 4.459 ( -0.726 0.000 0.473) 0.867 4.479 ( 0.858 0.000 -0.843) 1.203 4.583 ( -0.142 0.000 -0.263) 0.299 4.584 ( 0.387 0.000 0.238) 0.454 5.835 ( -1.509 0.000 1.875) 2.406 5.888 ( 2.109 0.000 -1.629) 2.665 5.941 ( -0.450 0.000 10.872) 10.882 6.015 ( -1.517 0.000 -5.337) 5.548 6.254 ( -0.129 0.000 0.560) 0.575 6.270 ( 0.422 0.000 -1.038) 1.120 6.298 ( -0.560 0.000 1.176) 1.303 6.314 ( -0.022 0.000 -0.758) 0.758 6.425 ( -1.129 0.000 0.727) 1.342 6.458 ( 1.214 0.000 -1.391) 1.846 6.583 ( -3.244 0.000 -1.068) 3.415 6.602 ( 1.626 0.000 2.532) 3.010 6.653 ( -1.192 0.000 1.481) 1.901 6.668 ( -1.332 0.000 1.727) 2.181 6.696 ( 1.292 0.000 -1.898) 2.296 6.720 ( 1.573 0.000 -2.436) 2.900 7.063 ( -0.538 0.000 1.774) 1.853 7.096 ( 0.569 0.000 -1.803) 1.891 7.104 ( -1.859 0.000 0.993) 2.108 7.145 ( 1.426 0.000 -0.785) 1.628 7.318 ( -0.194 0.000 0.090) 0.213 7.324 ( 0.477 0.000 0.138) 0.496 7.348 ( -1.320 0.000 0.166) 1.331 7.374 ( 1.472 0.000 -0.105) 1.475 7.441 ( 1.392 0.000 0.473) 1.470 7.443 ( 0.276 0.000 -1.914) 1.933 7.554 ( 1.278 0.000 1.936) 2.320 7.554 ( -1.626 0.000 -2.930) 3.351 7.705 ( -2.374 0.000 -0.223) 2.385 7.755 ( 3.500 0.000 -0.607) 3.552 7.823 ( -0.771 0.000 -0.560) 0.952 7.824 ( 1.269 0.000 1.558) 2.009 7.883 ( -0.791 0.000 2.964) 3.067 7.951 ( 1.320 0.000 -5.728) 5.878 8.015 ( -1.668 0.000 2.516) 3.019 8.059 ( 0.262 0.000 -2.424) 2.439 ======================= Grid point 39 (17/32) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.185 ( -8.546 0.000 5.134) 9.970 0.211 ( -7.769 0.000 7.711) 10.946 0.392 ( -12.376 0.000 12.004) 17.241 0.572 ( 0.930 0.000 1.253) 1.561 0.683 ( -0.258 0.000 -9.128) 9.131 0.732 ( 0.888 0.000 -3.013) 3.141 0.757 ( 5.955 0.000 0.308) 5.963 0.838 ( 0.285 0.000 0.423) 0.510 0.850 ( 2.396 0.000 -1.604) 2.883 0.852 ( -2.223 0.000 -0.683) 2.325 0.866 ( -0.076 0.000 -0.172) 0.188 0.930 ( 0.899 0.000 -2.606) 2.757 1.002 ( 1.672 0.000 -1.275) 2.103 1.069 ( 3.761 0.000 0.151) 3.764 1.107 ( -2.650 0.000 5.686) 6.274 1.143 ( -0.414 0.000 3.703) 3.726 1.165 ( -0.753 0.000 3.484) 3.565 1.186 ( -1.054 0.000 3.057) 3.234 1.236 ( -2.848 0.000 2.498) 3.788 1.256 ( -1.937 0.000 -1.969) 2.762 1.288 ( 0.466 0.000 -1.711) 1.774 1.314 ( 2.326 0.000 -1.300) 2.664 1.315 ( -1.465 0.000 0.106) 1.469 1.353 ( 2.030 0.000 -1.426) 2.480 1.394 ( 2.406 0.000 1.774) 2.989 1.402 ( 0.930 0.000 -0.071) 0.933 1.431 ( -0.498 0.000 -1.766) 1.835 1.466 ( 4.780 0.000 -2.268) 5.291 1.507 ( -3.097 0.000 1.489) 3.436 1.545 ( 2.180 0.000 -2.130) 3.048 1.600 ( -1.794 0.000 -0.912) 2.013 1.648 ( -1.324 0.000 -3.911) 4.129 1.662 ( 3.372 0.000 -1.571) 3.720 1.697 ( 0.971 0.000 -1.826) 2.068 1.734 ( -1.842 0.000 2.180) 2.853 1.752 ( -1.650 0.000 -0.092) 1.653 1.782 ( -1.903 0.000 -3.679) 4.143 1.796 ( 3.853 0.000 -0.704) 3.917 1.851 ( 1.778 0.000 -3.310) 3.758 1.878 ( -1.175 0.000 2.996) 3.218 1.895 ( -4.398 0.000 1.516) 4.652 1.904 ( 0.414 0.000 1.495) 1.551 1.964 ( 1.465 0.000 2.058) 2.526 1.969 ( -1.741 0.000 0.925) 1.972 1.993 ( 0.160 0.000 1.454) 1.463 2.029 ( 2.083 0.000 -2.399) 3.177 2.048 ( 1.571 0.000 -2.678) 3.105 2.114 ( 2.859 0.000 0.039) 2.860 2.145 ( 3.293 0.000 0.243) 3.302 2.159 ( 2.464 0.000 -0.896) 2.622 2.182 ( -0.561 0.000 4.494) 4.529 2.202 ( -0.273 0.000 -0.353) 0.447 2.246 ( 0.080 0.000 1.064) 1.067 2.263 ( 3.164 0.000 -2.782) 4.214 2.307 ( -4.589 0.000 4.384) 6.347 2.331 ( -1.858 0.000 0.332) 1.887 2.359 ( 1.285 0.000 -2.907) 3.179 2.397 ( 1.382 0.000 -4.177) 4.399 2.461 ( -4.750 0.000 3.001) 5.618 2.484 ( 1.111 0.000 2.233) 2.495 2.526 ( -1.938 0.000 1.433) 2.411 2.534 ( 2.182 0.000 0.763) 2.312 2.582 ( 2.188 0.000 -4.001) 4.561 2.644 ( 2.431 0.000 -0.480) 2.478 2.711 ( 0.021 0.000 -1.453) 1.453 2.718 ( -2.134 0.000 3.307) 3.936 2.736 ( -3.246 0.000 1.575) 3.608 2.745 ( -1.539 0.000 -0.904) 1.785 2.824 ( -1.027 0.000 -0.929) 1.385 2.846 ( 0.340 0.000 -3.054) 3.073 2.895 ( -1.367 0.000 1.681) 2.166 2.928 ( 0.577 0.000 0.581) 0.819 2.933 ( 1.757 0.000 -1.074) 2.059 2.949 ( 0.497 0.000 2.039) 2.099 2.964 ( -1.349 0.000 -0.983) 1.669 2.984 ( -0.878 0.000 2.628) 2.771 3.060 ( -0.518 0.000 0.501) 0.721 3.076 ( 0.016 0.000 -0.766) 0.766 3.122 ( 1.110 0.000 -0.821) 1.381 3.135 ( -3.407 0.000 0.857) 3.513 3.150 ( 0.614 0.000 0.463) 0.769 3.189 ( -0.296 0.000 0.281) 0.408 3.211 ( 0.241 0.000 -2.605) 2.616 3.263 ( 2.140 0.000 -0.868) 2.309 3.356 ( -0.876 0.000 1.057) 1.372 3.394 ( 0.469 0.000 -1.167) 1.258 3.405 ( -0.037 0.000 -0.704) 0.704 3.443 ( 2.257 0.000 -1.228) 2.569 3.605 ( 0.139 0.000 1.245) 1.253 3.606 ( 0.798 0.000 -0.672) 1.043 3.666 ( 0.299 0.000 0.513) 0.594 3.678 ( -0.075 0.000 1.498) 1.500 3.866 ( -0.663 0.000 2.036) 2.142 3.909 ( 1.017 0.000 -1.452) 1.772 3.956 ( -2.058 0.000 0.934) 2.260 4.055 ( 1.577 0.000 -0.863) 1.798 4.062 ( -2.022 0.000 -1.367) 2.440 4.100 ( -0.442 0.000 -0.467) 0.643 4.133 ( -0.633 0.000 0.067) 0.636 4.162 ( -0.679 0.000 0.103) 0.687 4.198 ( 0.344 0.000 -0.925) 0.987 4.207 ( -0.137 0.000 0.633) 0.648 4.335 ( 0.097 0.000 -0.693) 0.700 4.341 ( -0.462 0.000 0.485) 0.670 4.454 ( -0.530 0.000 0.627) 0.822 4.471 ( -0.179 0.000 -0.722) 0.744 4.580 ( 0.103 0.000 -0.069) 0.123 4.592 ( 0.242 0.000 -0.017) 0.242 5.833 ( -1.281 0.000 1.761) 2.177 5.912 ( 3.523 0.000 -1.379) 3.783 5.945 ( 0.043 0.000 -4.279) 4.279 6.123 ( 4.364 0.000 4.355) 6.165 6.258 ( -0.218 0.000 0.537) 0.580 6.265 ( 0.758 0.000 -0.449) 0.881 6.300 ( -0.936 0.000 0.998) 1.368 6.305 ( 0.260 0.000 -0.072) 0.270 6.421 ( -1.046 0.000 1.186) 1.582 6.458 ( 0.726 0.000 -1.555) 1.716 6.540 ( -1.432 0.000 0.824) 1.652 6.653 ( -1.065 0.000 1.626) 1.943 6.664 ( -1.565 0.000 1.634) 2.263 6.679 ( -0.235 0.000 -2.970) 2.980 6.683 ( 3.290 0.000 2.454) 4.104 6.713 ( 1.353 0.000 -2.486) 2.831 7.077 ( -1.062 0.000 1.876) 2.156 7.086 ( -1.371 0.000 1.390) 1.952 7.090 ( 1.035 0.000 -1.290) 1.653 7.151 ( 0.814 0.000 -1.074) 1.348 7.316 ( -0.118 0.000 -0.449) 0.464 7.330 ( -0.295 0.000 -0.252) 0.388 7.340 ( 0.068 0.000 1.044) 1.046 7.392 ( -1.502 0.000 -1.966) 2.474 7.402 ( 2.142 0.000 1.797) 2.796 7.461 ( 0.780 0.000 -0.002) 0.780 7.496 ( -1.452 0.000 -0.251) 1.474 7.584 ( -0.028 0.000 1.025) 1.025 7.678 ( -1.096 0.000 0.576) 1.238 7.791 ( -0.503 0.000 -2.687) 2.733 7.806 ( 3.409 0.000 -0.572) 3.457 7.844 ( -0.196 0.000 -0.734) 0.760 7.906 ( 0.996 0.000 -1.048) 1.446 7.913 ( -1.240 0.000 3.955) 4.145 8.009 ( -3.157 0.000 2.728) 4.172 8.039 ( 0.450 0.000 -1.811) 1.866 ======================= Grid point 40 (18/32) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -0.722 6.892 6.425) 9.450 0.415 ( 4.786 8.894 7.241) 12.428 0.514 ( 1.061 3.768 -5.202) 6.510 0.599 ( -3.854 6.980 2.319) 8.304 0.636 ( -1.853 5.195 2.004) 5.868 0.707 ( -2.714 -2.583 1.690) 4.110 0.777 ( 2.478 -1.893 -1.861) 3.632 0.827 ( 2.792 1.712 0.227) 3.283 0.857 ( 1.521 3.332 -3.894) 5.346 0.881 ( 0.216 0.553 -1.673) 1.775 0.922 ( -1.154 1.306 2.695) 3.209 0.951 ( 1.417 -0.090 -0.995) 1.734 0.995 ( -1.336 3.414 -1.220) 3.864 1.010 ( -0.652 -2.390 -5.158) 5.722 1.135 ( -0.566 -0.747 3.759) 3.874 1.158 ( 0.867 -3.170 -1.319) 3.541 1.172 ( -2.080 -0.421 2.860) 3.561 1.203 ( 0.170 -0.991 0.606) 1.174 1.233 ( -2.455 -0.851 3.402) 4.281 1.252 ( 0.373 -1.833 0.306) 1.896 1.266 ( -0.381 0.163 0.699) 0.812 1.301 ( -0.236 2.198 2.105) 3.052 1.331 ( -0.061 0.232 -0.434) 0.496 1.354 ( -1.635 1.429 -2.360) 3.207 1.387 ( -0.142 -0.292 -3.232) 3.248 1.399 ( 0.531 -0.993 -0.805) 1.384 1.435 ( 1.887 -1.727 0.875) 2.704 1.457 ( 2.687 -2.312 1.010) 3.686 1.476 ( 0.706 0.750 -1.852) 2.119 1.527 ( -0.903 0.342 -2.965) 3.119 1.586 ( 1.350 -0.781 0.434) 1.619 1.616 ( 0.586 -0.868 -2.549) 2.756 1.629 ( -3.120 -1.252 1.938) 3.881 1.683 ( 0.928 0.156 -1.228) 1.547 1.707 ( -1.101 -0.563 -1.304) 1.797 1.722 ( -1.213 -0.505 1.482) 1.981 1.741 ( 1.246 0.113 -1.311) 1.813 1.813 ( 1.418 -2.325 -2.742) 3.865 1.848 ( 0.152 0.454 -0.175) 0.509 1.869 ( 1.835 -0.453 -0.792) 2.049 1.894 ( -1.355 -0.731 1.612) 2.229 1.953 ( -0.119 -0.996 0.106) 1.008 1.974 ( -1.054 2.786 3.932) 4.932 1.987 ( 2.168 -1.833 1.662) 3.290 2.025 ( -1.090 -0.004 1.054) 1.517 2.033 ( -0.441 0.201 -0.121) 0.499 2.066 ( 2.982 3.006 -3.011) 5.196 2.124 ( -1.560 -0.001 -1.903) 2.461 2.156 ( 0.586 0.457 1.961) 2.098 2.184 ( -0.433 -1.281 0.545) 1.458 2.198 ( 1.467 0.608 -1.230) 2.008 2.205 ( -0.572 -1.784 -0.374) 1.910 2.258 ( -2.237 1.298 2.234) 3.418 2.276 ( -1.372 1.220 1.238) 2.214 2.313 ( -0.452 1.287 -1.674) 2.160 2.344 ( 3.684 0.693 -2.290) 4.393 2.384 ( -2.671 2.794 0.776) 3.942 2.433 ( 1.858 4.696 -1.226) 5.196 2.440 ( -2.256 0.201 3.069) 3.814 2.491 ( -0.331 -0.831 0.707) 1.140 2.529 ( -0.075 1.132 -1.283) 1.713 2.553 ( 1.875 -0.038 -2.004) 2.745 2.570 ( 0.000 -1.311 1.974) 2.370 2.643 ( 1.306 -2.121 -1.553) 2.935 2.691 ( -0.905 -0.927 0.494) 1.386 2.703 ( -1.287 -1.629 0.314) 2.099 2.710 ( -0.271 -0.221 1.629) 1.666 2.752 ( 0.418 1.007 -1.608) 1.943 2.798 ( -0.955 -0.188 0.104) 0.979 2.821 ( 0.604 0.064 -1.465) 1.586 2.897 ( -0.082 0.363 0.620) 0.723 2.915 ( -0.168 -0.974 -0.520) 1.117 2.945 ( 0.658 -0.129 0.983) 1.190 2.961 ( -0.339 -0.120 1.689) 1.727 2.974 ( -0.434 0.371 -0.767) 0.957 2.993 ( 0.023 -0.272 0.166) 0.319 3.071 ( 0.363 -2.298 1.891) 2.998 3.077 ( 0.291 0.486 1.083) 1.222 3.091 ( -1.060 -0.559 1.458) 1.887 3.123 ( -0.631 0.606 -0.579) 1.049 3.159 ( 0.471 0.423 1.706) 1.820 3.177 ( -0.404 -0.167 -0.168) 0.468 3.197 ( 0.971 0.314 -2.203) 2.428 3.246 ( 0.881 -0.140 -3.528) 3.639 3.344 ( -1.140 -0.725 0.847) 1.595 3.373 ( 0.563 -1.574 -0.864) 1.882 3.387 ( -1.553 0.073 0.533) 1.644 3.420 ( 1.871 0.121 -2.072) 2.794 3.614 ( -0.246 -0.063 0.442) 0.510 3.620 ( 0.663 -0.092 -0.206) 0.700 3.684 ( -0.201 -0.088 0.939) 0.965 3.686 ( -0.075 0.028 0.780) 0.784 3.852 ( -2.173 0.148 2.563) 3.363 3.905 ( 1.182 -0.220 -1.513) 1.932 3.974 ( 0.181 0.193 2.335) 2.350 4.025 ( -0.843 -0.683 -1.157) 1.586 4.060 ( 0.292 0.975 0.457) 1.116 4.096 ( 0.389 0.623 -2.343) 2.456 4.139 ( 0.282 0.235 0.602) 0.705 4.156 ( -0.352 0.179 -0.572) 0.695 4.194 ( 0.603 -0.493 0.120) 0.788 4.195 ( -0.778 -0.496 0.001) 0.923 4.338 ( -0.306 0.153 0.125) 0.364 4.342 ( 0.492 0.110 -0.141) 0.523 4.461 ( -0.160 0.298 0.337) 0.478 4.472 ( 0.477 -0.244 -0.359) 0.645 4.584 ( 0.151 -0.019 0.199) 0.251 4.590 ( -0.100 -0.027 -0.283) 0.301 5.835 ( -1.323 -0.427 2.448) 2.815 5.873 ( -4.416 -2.931 3.269) 6.227 5.921 ( -0.633 -1.071 -1.549) 1.987 5.974 ( 3.538 -1.918 -2.870) 4.943 6.254 ( -0.524 -0.348 0.804) 1.021 6.272 ( 0.518 0.087 -0.491) 0.719 6.316 ( -0.017 0.779 0.726) 1.065 6.356 ( -0.158 1.033 -2.622) 2.823 6.434 ( -1.064 1.314 0.428) 1.744 6.456 ( 1.420 0.600 -1.378) 2.067 6.563 ( -1.202 0.753 1.966) 2.424 6.608 ( -0.827 0.297 -1.362) 1.621 6.653 ( -1.051 -0.249 1.340) 1.721 6.657 ( -1.167 -0.327 1.502) 1.930 6.699 ( 0.987 -0.296 -1.182) 1.568 6.710 ( 1.727 0.086 -2.032) 2.668 7.075 ( -1.238 0.125 0.853) 1.509 7.097 ( 0.940 0.039 -0.879) 1.287 7.103 ( -0.329 0.419 2.131) 2.197 7.146 ( 0.299 -0.199 -1.222) 1.273 7.308 ( 0.217 -0.985 0.287) 1.048 7.315 ( -0.250 -0.813 -0.361) 0.924 7.337 ( 0.248 -1.390 1.047) 1.758 7.360 ( -0.016 -1.876 -0.764) 2.026 7.467 ( 0.993 -0.431 0.637) 1.256 7.472 ( -0.006 -0.037 -0.159) 0.164 7.513 ( 2.513 -1.930 2.501) 4.036 7.553 ( -1.744 -1.519 -1.054) 2.542 7.697 ( 0.008 0.768 1.647) 1.817 7.749 ( -0.104 0.048 -2.489) 2.491 7.817 ( 0.041 -0.934 0.154) 0.947 7.842 ( 0.878 -0.128 -1.873) 2.073 7.951 ( -0.810 0.649 3.198) 3.362 7.984 ( -4.251 0.539 0.857) 4.370 7.997 ( 5.256 0.007 -0.051) 5.256 8.022 ( 0.842 -0.031 -2.385) 2.529 ======================= Grid point 41 (19/32) ======================= q-point: ( 0.20 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -0.011 4.992 0.571) 5.025 0.450 ( 1.884 4.677 -5.318) 7.328 0.487 ( 1.386 3.433 -1.158) 3.879 0.644 ( 5.448 4.259 5.123) 8.606 0.663 ( -4.214 -0.317 3.952) 5.786 0.740 ( 0.514 4.856 1.129) 5.012 0.794 ( 0.114 1.286 -4.541) 4.721 0.806 ( 2.000 1.338 -4.648) 5.234 0.822 ( -2.841 3.294 1.992) 4.784 0.885 ( 3.674 1.166 -2.700) 4.706 0.894 ( -4.031 -0.349 0.151) 4.049 0.927 ( -0.661 0.841 0.620) 1.237 0.970 ( 1.298 -1.498 1.181) 2.308 1.018 ( 0.455 1.863 1.373) 2.359 1.123 ( -4.637 -3.609 -1.150) 5.987 1.148 ( -1.757 -1.130 1.823) 2.772 1.174 ( -2.990 -0.273 2.041) 3.630 1.202 ( 2.327 -1.918 1.059) 3.196 1.239 ( 2.000 0.369 -0.583) 2.116 1.259 ( -1.945 -2.780 2.764) 4.376 1.291 ( 1.053 -0.234 0.930) 1.424 1.309 ( -0.580 0.272 -0.774) 1.005 1.336 ( -0.431 0.524 -2.024) 2.134 1.339 ( -0.401 1.466 1.871) 2.411 1.358 ( 0.661 -0.800 -0.097) 1.042 1.382 ( -0.208 -1.383 -1.129) 1.798 1.435 ( -2.713 -0.121 -1.984) 3.363 1.455 ( 1.420 1.934 -1.746) 2.968 1.492 ( 1.442 0.146 -2.193) 2.629 1.523 ( 2.671 1.395 2.009) 3.621 1.577 ( -0.556 -0.802 -0.558) 1.124 1.593 ( -0.802 -2.137 -0.436) 2.324 1.635 ( -0.605 -0.363 2.415) 2.516 1.694 ( 0.462 -0.542 0.101) 0.719 1.717 ( -1.712 -0.246 2.355) 2.922 1.721 ( 2.779 -1.356 -0.417) 3.120 1.749 ( 1.742 -0.000 -0.420) 1.792 1.805 ( 1.857 -0.729 -3.321) 3.874 1.826 ( -0.588 -0.504 -0.274) 0.821 1.893 ( -1.310 -1.977 0.928) 2.546 1.913 ( 1.744 -1.064 -0.530) 2.110 1.943 ( -0.249 0.143 -0.506) 0.582 1.977 ( -2.625 1.568 1.546) 3.426 1.979 ( -1.609 0.079 -0.974) 1.882 2.018 ( -0.731 0.978 -0.086) 1.224 2.030 ( -1.074 0.977 -0.863) 1.689 2.076 ( -0.036 -0.340 -1.142) 1.192 2.086 ( 0.261 0.742 0.754) 1.090 2.142 ( -3.239 -0.337 -0.380) 3.278 2.171 ( 0.636 1.223 -0.640) 1.519 2.185 ( -1.894 -0.151 0.435) 1.949 2.205 ( 0.183 -1.379 -0.621) 1.524 2.242 ( -2.795 0.105 2.733) 3.911 2.275 ( -0.986 2.039 -1.894) 2.952 2.307 ( 1.875 1.614 3.527) 4.309 2.351 ( 0.058 1.946 -1.255) 2.316 2.374 ( -0.232 2.689 0.161) 2.704 2.434 ( -1.129 1.044 -0.166) 1.546 2.460 ( -0.441 1.039 2.121) 2.403 2.489 ( 0.046 -0.981 0.111) 0.988 2.525 ( 2.484 1.409 -1.333) 3.152 2.563 ( 2.108 0.632 -2.463) 3.303 2.596 ( -0.999 -1.641 2.150) 2.883 2.636 ( 1.718 -0.440 -3.255) 3.707 2.673 ( -1.815 -1.493 0.747) 2.466 2.710 ( 0.704 -0.507 1.930) 2.116 2.738 ( 0.973 0.043 1.301) 1.625 2.757 ( 1.540 -0.908 -0.490) 1.853 2.783 ( -1.507 -0.596 0.921) 1.864 2.817 ( 0.976 0.558 -1.052) 1.540 2.901 ( -0.412 0.099 0.277) 0.507 2.911 ( 0.323 -0.982 -0.086) 1.037 2.938 ( -1.314 -0.303 -0.883) 1.612 2.956 ( -0.382 0.719 1.166) 1.422 2.990 ( 0.267 -0.712 1.104) 1.340 2.991 ( -0.341 0.413 -0.606) 0.808 3.062 ( 0.738 -0.722 -0.455) 1.128 3.092 ( -0.474 0.234 0.019) 0.529 3.112 ( 0.955 -0.025 -0.170) 0.970 3.140 ( 0.721 -2.488 -0.099) 2.592 3.158 ( -0.625 0.496 1.383) 1.596 3.193 ( 0.581 0.282 -0.593) 0.877 3.200 ( 0.336 0.346 1.604) 1.675 3.220 ( 2.147 0.713 -3.260) 3.968 3.341 ( -1.059 -0.992 1.620) 2.175 3.367 ( -1.707 0.215 1.024) 2.002 3.374 ( 0.823 -1.419 -0.859) 1.851 3.429 ( 1.658 0.241 -1.515) 2.259 3.606 ( -0.736 0.045 -0.274) 0.787 3.624 ( 0.104 -0.377 -0.235) 0.456 3.675 ( -0.986 0.116 0.208) 1.015 3.701 ( 0.432 -0.253 -0.065) 0.505 3.859 ( -0.892 0.171 2.396) 2.562 3.903 ( 0.768 -0.137 -1.459) 1.655 3.993 ( -0.070 -0.137 -0.672) 0.689 4.009 ( -0.582 -0.028 1.675) 1.773 4.068 ( 0.703 0.511 -0.877) 1.235 4.092 ( 1.064 0.276 0.175) 1.113 4.146 ( 0.205 0.117 -0.675) 0.715 4.159 ( 0.955 0.050 0.605) 1.132 4.181 ( -0.797 -0.153 0.186) 0.832 4.206 ( 0.525 -0.777 -0.000) 0.938 4.331 ( -0.352 0.340 0.020) 0.490 4.353 ( 0.843 -0.037 -0.300) 0.896 4.463 ( -0.232 0.169 0.388) 0.483 4.470 ( 0.130 -0.314 -0.618) 0.705 4.584 ( -0.206 0.104 -0.188) 0.298 4.589 ( 0.144 -0.027 0.110) 0.183 5.831 ( -4.071 -0.693 3.991) 5.743 5.857 ( -1.570 -0.913 2.644) 3.207 5.890 ( 0.858 0.201 -2.606) 2.751 6.027 ( 4.160 -4.058 -1.208) 5.936 6.254 ( -0.566 -0.114 0.590) 0.826 6.272 ( 0.338 -0.005 -0.523) 0.623 6.307 ( -1.205 1.072 0.074) 1.615 6.337 ( -0.240 0.592 0.134) 0.652 6.433 ( -0.163 0.434 0.599) 0.757 6.468 ( 1.794 1.176 -1.222) 2.469 6.558 ( -1.465 -0.140 1.053) 1.809 6.620 ( 1.519 0.759 1.242) 2.103 6.654 ( -1.083 -0.207 1.692) 2.019 6.660 ( -0.736 -0.731 1.115) 1.523 6.697 ( 1.014 0.009 -1.534) 1.839 6.715 ( 1.863 -0.014 -2.064) 2.781 7.065 ( -1.163 0.332 0.852) 1.480 7.108 ( 1.287 -0.175 -0.528) 1.402 7.118 ( -0.761 0.310 1.532) 1.739 7.133 ( 0.226 -0.080 -1.493) 1.512 7.307 ( -0.130 -0.810 -0.368) 0.899 7.314 ( -0.056 -0.930 0.403) 1.015 7.350 ( 0.278 -1.282 -0.700) 1.487 7.353 ( 0.223 -1.121 0.617) 1.299 7.454 ( -1.753 -0.226 -1.181) 2.126 7.468 ( -0.766 0.136 -0.218) 0.808 7.504 ( -0.736 -0.701 -1.182) 1.559 7.565 ( 0.767 -2.685 0.800) 2.905 7.725 ( 0.795 0.538 -1.035) 1.412 7.731 ( 1.091 0.548 1.186) 1.702 7.801 ( -1.833 -0.243 -0.375) 1.886 7.832 ( -0.292 -0.468 -0.678) 0.874 7.921 ( -3.309 1.211 0.266) 3.534 7.966 ( -1.287 -0.786 1.233) 1.948 8.018 ( 1.623 0.560 -1.405) 2.219 8.058 ( 2.989 -0.896 -1.033) 3.287 ======================= Grid point 42 (20/32) ======================= q-point: ( 0.40 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 4.067 4.740 -2.541) 6.743 0.456 ( 7.688 5.031 -2.371) 9.489 0.534 ( 0.953 3.024 -1.247) 3.407 0.589 ( -6.638 2.773 -1.780) 7.411 0.646 ( -5.885 2.837 1.346) 6.670 0.726 ( -1.077 3.417 0.253) 3.592 0.772 ( 1.532 -1.623 2.479) 3.336 0.818 ( 3.405 0.918 -0.871) 3.633 0.856 ( -0.781 0.968 0.209) 1.261 0.896 ( -0.238 -0.467 -1.218) 1.326 0.903 ( 4.303 2.092 0.971) 4.882 0.933 ( 1.259 2.048 0.572) 2.471 0.986 ( -2.467 1.525 1.430) 3.234 1.023 ( -0.293 1.111 -1.727) 2.074 1.055 ( -2.681 -1.807 4.275) 5.360 1.130 ( -4.862 -0.835 2.401) 5.487 1.152 ( 0.373 -1.618 -0.666) 1.789 1.229 ( -1.144 -1.669 -2.395) 3.136 1.243 ( 1.121 -0.935 -2.375) 2.788 1.265 ( 0.479 -0.616 -0.860) 1.162 1.285 ( -1.274 -0.594 -0.310) 1.440 1.294 ( -0.890 1.172 -0.140) 1.478 1.316 ( 2.121 -1.030 1.454) 2.770 1.343 ( 0.464 -1.538 0.836) 1.811 1.369 ( 1.161 0.344 -0.192) 1.226 1.391 ( -0.862 1.512 0.706) 1.878 1.412 ( -0.181 0.114 -0.365) 0.423 1.439 ( 0.310 1.854 -2.914) 3.468 1.488 ( 1.365 -1.231 -0.957) 2.072 1.546 ( -0.889 -1.817 -1.549) 2.548 1.599 ( 1.398 0.125 3.252) 3.542 1.612 ( 1.283 -0.533 2.229) 2.627 1.651 ( -1.441 1.148 1.157) 2.175 1.675 ( -2.964 -1.516 3.665) 4.951 1.726 ( 2.215 1.389 -3.274) 4.190 1.752 ( 2.432 -1.515 2.185) 3.603 1.781 ( 0.506 -2.046 -2.649) 3.385 1.817 ( 1.404 -0.682 0.296) 1.588 1.828 ( 0.756 -1.093 1.321) 1.874 1.869 ( -0.628 -1.795 -0.337) 1.932 1.890 ( -2.214 -1.745 0.004) 2.819 1.914 ( -1.759 1.383 -1.998) 3.000 1.956 ( 0.398 -0.165 0.029) 0.431 1.988 ( -1.309 2.653 0.835) 3.074 2.003 ( 1.744 -0.257 -0.956) 2.005 2.013 ( -3.223 -1.559 2.915) 4.617 2.058 ( 0.104 0.588 -1.390) 1.513 2.078 ( 1.220 1.533 -2.520) 3.192 2.107 ( -0.013 0.080 -0.638) 0.643 2.144 ( -1.073 0.801 -1.862) 2.293 2.189 ( -1.454 1.715 2.894) 3.665 2.203 ( 0.229 0.372 0.900) 1.001 2.241 ( -0.364 0.393 -0.204) 0.573 2.267 ( 0.385 2.618 1.729) 3.161 2.328 ( 0.006 0.425 -1.856) 1.904 2.366 ( -2.141 3.576 2.902) 5.079 2.369 ( 0.958 -0.877 -0.347) 1.344 2.419 ( -0.118 1.791 1.156) 2.135 2.478 ( -0.625 -1.196 0.916) 1.631 2.483 ( -0.210 0.491 0.256) 0.592 2.536 ( -0.167 0.523 -3.054) 3.103 2.559 ( 2.950 0.339 -2.238) 3.718 2.588 ( -1.760 -0.354 0.727) 1.937 2.621 ( 1.576 1.150 -3.627) 4.119 2.671 ( -0.834 -1.294 2.265) 2.738 2.746 ( 0.602 -0.438 -0.118) 0.753 2.765 ( -0.785 -0.374 2.882) 3.010 2.778 ( 0.294 -0.964 1.411) 1.734 2.786 ( 0.794 -1.929 0.989) 2.309 2.828 ( 2.012 0.719 -1.049) 2.380 2.888 ( -1.020 -0.108 -0.031) 1.026 2.909 ( -0.993 -0.759 -0.281) 1.281 2.932 ( 0.705 -0.348 0.828) 1.142 2.967 ( -0.237 0.183 -0.878) 0.927 2.975 ( 0.179 0.601 0.660) 0.911 2.993 ( -0.931 0.192 0.686) 1.173 3.078 ( 1.091 -0.569 -1.045) 1.614 3.090 ( 0.734 -0.239 -0.128) 0.783 3.101 ( -0.091 -0.489 -1.578) 1.655 3.126 ( -0.627 -1.061 -0.848) 1.496 3.171 ( -0.468 -0.789 1.080) 1.417 3.194 ( 0.552 -0.049 -0.600) 0.817 3.213 ( -0.800 0.462 1.287) 1.584 3.238 ( 2.255 1.049 -1.043) 2.697 3.349 ( -0.431 -0.410 1.874) 1.967 3.362 ( -1.183 -0.082 1.850) 2.198 3.381 ( 0.733 -1.216 -0.061) 1.422 3.429 ( 0.907 0.112 -1.883) 2.093 3.592 ( -0.451 -0.022 -0.215) 0.500 3.617 ( 0.005 -0.380 -0.857) 0.938 3.663 ( -0.541 0.266 0.021) 0.603 3.692 ( -0.215 -0.201 -1.442) 1.472 3.872 ( -0.928 0.089 1.791) 2.019 3.899 ( 0.913 0.136 -0.995) 1.357 3.998 ( 0.705 0.007 0.176) 0.727 4.006 ( -1.333 0.106 0.879) 1.600 4.080 ( 1.409 0.134 0.003) 1.415 4.105 ( -0.166 -0.364 0.049) 0.403 4.145 ( 0.635 -0.095 -0.361) 0.736 4.171 ( -0.148 -0.253 -0.137) 0.323 4.178 ( -0.295 -0.117 0.579) 0.660 4.206 ( 0.043 -0.922 -0.573) 1.086 4.331 ( 0.080 0.300 0.378) 0.489 4.357 ( 0.375 -0.162 -0.759) 0.862 4.464 ( -0.271 0.117 0.388) 0.487 4.468 ( 0.383 -0.191 -0.226) 0.484 4.581 ( -0.001 0.221 0.114) 0.249 4.590 ( -0.015 0.054 -0.131) 0.143 5.825 ( -2.635 -0.431 3.802) 4.645 5.868 ( -1.840 -0.908 3.511) 4.067 5.883 ( 1.792 0.241 -2.147) 2.807 6.041 ( 0.954 -4.398 -3.538) 5.724 6.252 ( -0.454 0.167 0.599) 0.770 6.270 ( 0.132 -0.129 -0.380) 0.422 6.303 ( 0.111 0.755 0.524) 0.926 6.329 ( -0.587 0.294 -0.230) 0.695 6.437 ( -0.309 0.292 0.525) 0.676 6.471 ( 0.732 0.771 -1.640) 1.955 6.562 ( 0.045 0.255 1.686) 1.706 6.642 ( -1.331 -0.023 0.230) 1.351 6.652 ( -1.049 -0.238 1.101) 1.539 6.661 ( -0.827 -0.182 1.741) 1.936 6.695 ( 1.240 -0.013 -1.654) 2.067 6.719 ( 1.868 -0.131 -2.213) 2.899 7.061 ( -0.772 0.447 1.146) 1.453 7.110 ( -0.014 -0.030 -1.233) 1.233 7.122 ( -1.031 0.164 0.454) 1.139 7.125 ( 1.395 -0.228 -0.532) 1.511 7.305 ( 0.326 -0.900 -0.123) 0.965 7.314 ( -0.412 -0.754 0.141) 0.871 7.351 ( 0.728 -0.533 -0.309) 0.954 7.362 ( -0.553 -0.644 0.349) 0.918 7.417 ( 0.549 0.368 -0.372) 0.759 7.454 ( -0.573 0.010 -0.335) 0.664 7.508 ( 0.985 -0.562 0.563) 1.266 7.567 ( -0.623 -2.291 -0.413) 2.410 7.731 ( 2.048 0.895 -1.075) 2.480 7.760 ( -2.280 0.565 -0.430) 2.388 7.776 ( 1.115 -0.221 2.023) 2.321 7.819 ( -0.574 -0.462 0.232) 0.772 7.889 ( -1.126 0.688 0.129) 1.325 7.949 ( -0.605 -1.578 -1.330) 2.151 8.032 ( 0.931 1.049 0.035) 1.403 8.072 ( 0.823 -0.622 -1.447) 1.777 ======================= Grid point 43 (21/32) ======================= q-point: (-0.40 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -10.198 5.344 -0.399) 11.521 0.417 ( -6.779 6.600 -3.151) 9.972 0.488 ( 2.335 3.622 0.262) 4.317 0.575 ( 6.699 5.450 -1.738) 8.809 0.679 ( 1.453 1.303 3.889) 4.351 0.739 ( 3.749 2.059 -1.318) 4.476 0.809 ( -1.646 -0.922 -0.285) 1.908 0.833 ( -0.080 0.172 -0.854) 0.875 0.860 ( 0.965 -0.807 -0.950) 1.577 0.873 ( 2.743 -0.253 -0.595) 2.818 0.900 ( -6.099 3.989 3.512) 8.090 0.968 ( 0.171 2.867 0.203) 2.880 0.980 ( -1.519 0.465 -0.835) 1.794 1.008 ( 3.386 1.048 -1.158) 3.729 1.084 ( -2.145 -0.353 5.339) 5.765 1.104 ( -1.542 -1.811 2.413) 3.388 1.154 ( 1.774 -0.432 -1.208) 2.189 1.195 ( 1.465 -0.337 -2.747) 3.131 1.228 ( -0.673 -1.301 0.084) 1.467 1.254 ( 0.014 -0.139 0.904) 0.915 1.271 ( 0.514 0.325 -0.961) 1.138 1.310 ( 1.863 0.779 -0.092) 2.021 1.343 ( -1.534 -1.020 0.257) 1.860 1.351 ( -1.640 -0.879 -1.145) 2.185 1.364 ( -2.156 0.723 -0.359) 2.303 1.395 ( 1.890 -0.482 0.176) 1.959 1.408 ( 1.617 -0.188 -1.082) 1.955 1.413 ( 2.866 -0.236 0.154) 2.879 1.490 ( -1.015 -0.360 -0.599) 1.233 1.554 ( 3.950 -2.322 -2.090) 5.036 1.602 ( -2.666 -0.043 1.611) 3.116 1.629 ( -2.099 -1.137 1.919) 3.063 1.674 ( 0.853 0.415 -0.278) 0.989 1.698 ( -0.616 -1.902 3.092) 3.682 1.731 ( 1.470 1.145 -1.803) 2.593 1.762 ( 1.242 -3.327 -1.155) 3.735 1.767 ( -3.711 -0.505 0.610) 3.794 1.831 ( 1.826 -1.873 1.057) 2.821 1.848 ( -1.585 0.606 1.159) 2.055 1.858 ( 0.520 -0.423 -1.235) 1.406 1.879 ( 0.573 -1.556 -0.295) 1.684 1.892 ( 2.185 -1.022 -2.356) 3.372 1.957 ( -1.312 0.791 0.168) 1.541 1.982 ( 1.859 0.317 -0.802) 2.049 1.999 ( -2.759 0.581 2.950) 4.081 2.012 ( 0.466 0.639 0.026) 0.791 2.054 ( 0.856 0.058 -0.654) 1.078 2.087 ( 2.669 0.090 -1.572) 3.099 2.097 ( -0.108 0.337 -1.411) 1.455 2.140 ( 3.122 2.565 -1.507) 4.313 2.191 ( -1.672 1.411 2.312) 3.182 2.239 ( 1.793 0.518 0.262) 1.885 2.244 ( -0.354 2.462 2.506) 3.531 2.271 ( -0.561 1.346 -1.569) 2.142 2.315 ( -1.442 0.984 1.217) 2.128 2.342 ( -0.269 -0.169 -0.881) 0.936 2.398 ( 0.495 0.721 2.835) 2.967 2.433 ( 0.447 2.471 -0.902) 2.669 2.465 ( -0.128 -0.939 -0.081) 0.951 2.486 ( -1.047 0.618 -2.547) 2.822 2.502 ( -0.528 1.229 2.593) 2.917 2.567 ( -0.648 -0.704 -0.762) 1.223 2.573 ( 1.665 0.880 -1.790) 2.598 2.612 ( 1.784 -0.177 -1.907) 2.618 2.690 ( -0.909 -1.078 2.965) 3.283 2.731 ( 0.045 -0.542 -2.238) 2.303 2.762 ( -3.184 -1.265 2.067) 4.001 2.791 ( -1.819 0.864 2.207) 2.988 2.817 ( 1.851 -2.493 -0.614) 3.165 2.840 ( 0.315 0.017 -1.108) 1.152 2.885 ( -0.080 -0.376 0.871) 0.952 2.897 ( 0.580 -0.369 0.096) 0.694 2.938 ( -1.220 -0.091 0.341) 1.270 2.951 ( -0.157 0.262 -0.584) 0.659 2.980 ( -0.570 0.620 0.706) 1.099 2.992 ( -0.497 0.409 0.390) 0.752 3.067 ( -0.995 -0.140 0.290) 1.046 3.085 ( -0.582 -0.781 -1.450) 1.747 3.097 ( -0.159 -1.316 0.706) 1.502 3.114 ( 1.202 -0.679 -1.302) 1.898 3.175 ( -0.548 -0.457 0.557) 0.905 3.194 ( 0.005 0.301 -0.010) 0.301 3.215 ( 0.104 0.059 0.162) 0.201 3.252 ( 1.502 0.924 -1.489) 2.308 3.357 ( -1.507 -0.402 1.611) 2.243 3.382 ( 0.880 -0.163 1.515) 1.760 3.391 ( 0.049 -1.026 -0.059) 1.029 3.417 ( 1.148 0.087 -2.142) 2.432 3.591 ( 0.055 -0.025 0.554) 0.557 3.608 ( 0.507 -0.141 -1.161) 1.275 3.663 ( 0.042 0.143 0.678) 0.694 3.672 ( -0.110 0.157 -0.966) 0.985 3.869 ( -1.816 0.207 1.495) 2.361 3.906 ( 1.039 -0.047 -0.899) 1.375 3.982 ( -2.218 0.276 1.000) 2.448 4.025 ( 1.735 -0.229 0.014) 1.750 4.083 ( -1.648 -0.287 -0.440) 1.730 4.109 ( 1.647 0.061 -0.029) 1.649 4.150 ( -1.134 -0.256 -0.630) 1.323 4.160 ( 0.596 -0.203 0.352) 0.722 4.186 ( 0.017 -0.538 1.015) 1.149 4.198 ( -0.003 -0.754 -0.799) 1.099 4.339 ( 0.007 0.159 0.611) 0.631 4.347 ( -0.191 -0.131 -0.906) 0.935 4.462 ( -0.437 0.235 0.294) 0.577 4.473 ( 0.451 -0.305 -0.349) 0.647 4.586 ( 0.247 0.125 0.185) 0.333 4.587 ( -0.012 0.140 -0.277) 0.310 5.829 ( -1.773 -0.512 2.427) 3.049 5.881 ( -0.900 -1.184 2.006) 2.497 5.904 ( 0.419 -1.384 2.889) 3.230 5.994 ( 0.892 -2.019 -4.986) 5.453 6.253 ( -0.532 -0.085 0.772) 0.942 6.268 ( 0.182 -0.039 -0.453) 0.490 6.312 ( -0.189 0.424 0.230) 0.518 6.328 ( 1.543 0.814 -0.323) 1.774 6.437 ( -0.633 0.778 0.917) 1.359 6.462 ( 0.808 0.305 -1.496) 1.727 6.586 ( -1.751 0.323 1.704) 2.465 6.611 ( 0.497 0.488 -0.060) 0.699 6.652 ( -1.262 0.016 1.651) 2.079 6.665 ( -1.281 -0.195 1.675) 2.117 6.694 ( 1.071 -0.075 -1.713) 2.022 6.719 ( 1.598 -0.118 -2.354) 2.848 7.068 ( -0.441 0.452 1.550) 1.673 7.095 ( 0.413 0.059 -1.404) 1.465 7.107 ( -1.589 0.168 0.599) 1.706 7.140 ( 1.172 -0.449 -0.576) 1.381 7.305 ( -0.467 -0.922 -0.033) 1.034 7.314 ( 0.599 -0.838 0.102) 1.035 7.347 ( -1.079 -0.282 0.062) 1.117 7.363 ( 0.783 -0.861 0.073) 1.166 7.436 ( -0.263 -0.225 -1.124) 1.176 7.448 ( 1.548 0.309 -0.006) 1.579 7.533 ( -1.849 -1.548 -1.474) 2.827 7.542 ( 1.186 -1.092 1.450) 2.169 7.713 ( -2.385 0.624 0.197) 2.474 7.774 ( 3.973 0.795 -1.069) 4.190 7.802 ( -0.508 -1.052 0.700) 1.362 7.823 ( 1.033 -0.426 -0.367) 1.176 7.888 ( -0.450 0.519 1.944) 2.062 7.920 ( -0.022 -1.155 -2.110) 2.405 8.043 ( -0.042 1.157 0.419) 1.231 8.056 ( -0.317 -0.243 -1.378) 1.435 ======================= Grid point 44 (22/32) ======================= q-point: (-0.20 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( -3.006 9.489 3.455) 10.537 0.321 ( -4.485 8.336 5.202) 10.801 0.513 ( -1.143 4.634 2.497) 5.387 0.616 ( -3.447 7.616 2.256) 8.659 0.709 ( 0.349 -0.800 0.831) 1.205 0.756 ( -0.651 -0.754 -3.512) 3.651 0.772 ( 1.719 4.338 -4.034) 6.168 0.801 ( -1.296 1.759 -2.211) 3.108 0.858 ( 0.545 2.509 0.993) 2.753 0.879 ( 1.833 0.065 -1.129) 2.154 0.918 ( -0.531 0.169 -0.285) 0.626 0.931 ( 2.613 0.600 -1.763) 3.208 1.002 ( 0.777 1.648 1.400) 2.297 1.043 ( 2.062 -1.791 -1.630) 3.181 1.110 ( -1.737 -0.647 3.468) 3.932 1.136 ( 0.695 0.040 2.331) 2.433 1.153 ( 0.718 0.693 1.229) 1.583 1.199 ( -0.846 -0.924 -0.098) 1.257 1.234 ( -1.376 -0.683 1.381) 2.066 1.251 ( 1.381 -2.036 -1.044) 2.672 1.282 ( -1.975 -0.492 0.846) 2.204 1.291 ( -1.841 0.920 0.819) 2.215 1.325 ( 2.050 -1.067 0.065) 2.312 1.372 ( 1.111 -1.599 1.298) 2.340 1.376 ( 2.129 -0.815 1.037) 2.505 1.398 ( 2.331 2.165 -3.082) 4.429 1.421 ( -0.545 -0.964 -1.289) 1.699 1.450 ( 1.277 -0.583 -2.332) 2.722 1.474 ( 0.517 -1.720 0.734) 1.940 1.561 ( -1.254 0.215 0.117) 1.278 1.579 ( -1.273 -1.306 -1.192) 2.179 1.619 ( 1.681 -1.991 -1.746) 3.137 1.656 ( -2.552 -0.440 1.691) 3.093 1.706 ( -0.138 -0.215 -1.977) 1.993 1.716 ( 0.636 -1.544 -1.287) 2.108 1.740 ( -0.090 -1.023 0.022) 1.028 1.766 ( -1.894 -1.876 -1.589) 3.104 1.816 ( 0.983 -0.058 -1.426) 1.733 1.834 ( 1.182 0.665 -1.240) 1.838 1.873 ( -2.241 -0.339 1.982) 3.011 1.896 ( 0.958 -0.749 -0.647) 1.377 1.916 ( 1.327 -0.645 2.584) 2.975 1.944 ( 0.798 0.937 -0.428) 1.303 1.979 ( -2.259 0.820 2.166) 3.235 2.012 ( -0.615 1.233 1.888) 2.337 2.032 ( 2.331 0.653 -1.353) 2.774 2.065 ( 2.185 1.910 -3.272) 4.373 2.100 ( 1.483 -0.756 2.180) 2.743 2.122 ( 2.575 -1.359 -0.084) 2.912 2.169 ( 1.295 0.868 -0.260) 1.580 2.196 ( 0.475 1.369 0.301) 1.480 2.227 ( -0.300 0.986 -2.489) 2.694 2.257 ( 0.946 -0.292 -0.131) 0.999 2.277 ( -1.525 1.028 2.111) 2.800 2.314 ( 0.344 1.366 0.900) 1.671 2.337 ( 0.909 0.863 -1.659) 2.079 2.412 ( -1.293 2.007 -0.392) 2.420 2.434 ( 1.330 3.386 -2.028) 4.165 2.454 ( -1.943 -1.052 2.327) 3.208 2.472 ( -0.979 0.045 2.376) 2.570 2.527 ( 0.146 0.070 1.759) 1.767 2.549 ( -0.580 -0.239 -0.158) 0.647 2.571 ( 1.871 0.555 -3.242) 3.784 2.629 ( 1.838 -1.403 -0.516) 2.369 2.703 ( 0.009 -0.838 -2.012) 2.180 2.708 ( -1.523 -0.928 2.608) 3.160 2.729 ( -3.161 -0.584 1.510) 3.551 2.774 ( -1.345 1.918 -0.321) 2.364 2.815 ( 0.070 -1.332 -1.747) 2.198 2.825 ( 0.507 -0.930 -1.302) 1.678 2.895 ( -0.389 -0.181 0.836) 0.940 2.917 ( 0.121 -0.777 0.824) 1.139 2.924 ( 0.484 -0.051 -0.418) 0.642 2.955 ( -0.402 0.221 1.806) 1.863 2.974 ( -0.094 0.824 -0.649) 1.053 2.988 ( -0.937 0.446 1.800) 2.078 3.056 ( -0.616 -1.459 -0.505) 1.662 3.063 ( -0.603 0.198 0.884) 1.088 3.107 ( -1.378 -1.443 1.803) 2.689 3.119 ( 1.130 -0.257 -0.563) 1.289 3.161 ( -1.364 0.569 0.172) 1.487 3.191 ( -1.001 0.352 0.321) 1.109 3.212 ( 0.827 -0.343 -2.256) 2.427 3.256 ( 1.351 -0.033 -1.419) 1.959 3.352 ( -0.812 -0.348 0.645) 1.094 3.379 ( -0.086 -0.997 -0.998) 1.413 3.400 ( -0.526 -0.490 0.508) 0.880 3.419 ( 1.734 -0.559 -2.041) 2.736 3.604 ( 0.209 -0.070 1.024) 1.048 3.610 ( 1.025 -0.084 -0.571) 1.176 3.670 ( 0.308 0.312 0.299) 0.531 3.678 ( 0.014 0.032 1.309) 1.310 3.859 ( -2.053 -0.090 2.164) 2.984 3.906 ( 0.757 -0.279 -1.306) 1.535 3.963 ( -1.407 0.772 1.017) 1.900 4.045 ( -0.491 -0.840 -0.014) 0.973 4.055 ( 0.124 0.374 -0.472) 0.615 4.116 ( 0.068 -0.215 -1.313) 1.333 4.136 ( 0.101 0.374 -0.205) 0.438 4.166 ( -0.258 0.134 0.066) 0.298 4.190 ( 0.137 -0.614 -0.474) 0.788 4.199 ( -0.003 -0.811 0.593) 1.005 4.336 ( 0.066 -0.039 -0.333) 0.341 4.344 ( -0.317 0.103 0.388) 0.511 4.460 ( -0.029 0.400 0.148) 0.428 4.470 ( -0.053 -0.002 -0.358) 0.362 4.583 ( -0.071 0.101 -0.148) 0.193 4.591 ( 0.212 -0.011 -0.042) 0.216 5.829 ( -1.408 -0.366 2.011) 2.482 5.890 ( -1.599 -2.660 2.391) 3.918 5.924 ( 0.972 -1.074 -1.802) 2.312 5.984 ( 0.680 -4.186 -0.250) 4.249 6.253 ( -0.576 -0.290 0.740) 0.981 6.268 ( 0.487 0.161 -0.339) 0.615 6.310 ( 0.238 0.423 -0.225) 0.535 6.359 ( 2.542 0.571 -1.111) 2.832 6.442 ( -0.024 1.090 0.483) 1.192 6.459 ( 0.375 0.109 -0.962) 1.038 6.565 ( -0.498 1.675 -0.137) 1.752 6.640 ( -1.046 -1.277 1.549) 2.264 6.659 ( -0.965 -0.380 1.678) 1.973 6.665 ( -0.723 -0.416 0.688) 1.081 6.684 ( 0.683 0.237 -0.846) 1.113 6.714 ( 1.384 0.042 -2.421) 2.789 7.083 ( -0.316 0.420 1.837) 1.911 7.085 ( -1.078 0.152 0.256) 1.119 7.096 ( 0.463 0.258 -0.471) 0.709 7.148 ( 0.769 -0.460 -0.493) 1.023 7.301 ( 0.035 -0.986 0.057) 0.988 7.318 ( -0.156 -1.197 -0.082) 1.209 7.336 ( -0.669 -0.416 0.129) 0.798 7.370 ( -0.211 -1.766 -0.519) 1.853 7.412 ( 0.498 1.126 0.651) 1.392 7.468 ( 0.903 0.265 -0.184) 0.958 7.493 ( -1.097 -0.282 -0.008) 1.133 7.568 ( 0.179 -1.542 0.498) 1.630 7.690 ( -1.092 1.004 0.821) 1.696 7.781 ( -0.766 -0.981 -1.313) 1.809 7.817 ( 1.553 -0.802 -2.115) 2.744 7.833 ( 2.506 0.605 -0.979) 2.757 7.916 ( 1.894 0.853 0.492) 2.135 7.923 ( 0.291 0.234 3.141) 3.163 8.028 ( -2.013 0.404 0.197) 2.063 8.041 ( -0.223 0.559 -1.075) 1.232 ======================= Grid point 45 (23/32) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 0.560 7.056 2.681) 7.569 0.557 ( -0.606 5.365 1.192) 5.530 0.653 ( -2.927 -0.738 2.857) 4.156 0.669 ( 2.854 7.595 -0.077) 8.114 0.715 ( 1.244 0.764 -1.840) 2.349 0.772 ( -3.334 3.749 -4.044) 6.444 0.800 ( 2.641 4.789 1.410) 5.648 0.875 ( -0.691 3.443 2.348) 4.224 0.885 ( -0.805 1.443 1.026) 1.945 0.911 ( 0.559 0.172 -0.511) 0.777 0.933 ( -0.276 1.391 -5.961) 6.128 0.973 ( 0.702 -0.438 -3.879) 3.966 1.007 ( 3.933 3.613 -0.224) 5.345 1.059 ( -0.608 2.113 -1.607) 2.723 1.088 ( -1.835 -2.258 0.760) 3.007 1.147 ( -0.647 0.230 0.626) 0.929 1.154 ( 1.818 -2.193 -0.319) 2.866 1.162 ( -3.745 -2.677 0.494) 4.630 1.193 ( -0.373 -0.443 1.081) 1.226 1.219 ( 1.386 -1.561 0.588) 2.169 1.245 ( 1.479 -4.488 1.097) 4.851 1.282 ( -0.303 -4.202 -2.157) 4.733 1.303 ( 0.625 -1.302 1.565) 2.130 1.335 ( -1.133 -0.206 1.547) 1.929 1.348 ( -0.580 -0.935 -1.804) 2.113 1.398 ( 1.051 -1.213 1.966) 2.538 1.419 ( -1.824 1.412 0.136) 2.310 1.448 ( 2.158 -0.416 -1.538) 2.683 1.519 ( -1.556 1.150 2.285) 2.994 1.532 ( -0.761 0.513 2.512) 2.675 1.570 ( 0.859 -0.105 -1.502) 1.733 1.592 ( 1.121 0.460 -1.057) 1.608 1.622 ( -1.402 -0.172 1.675) 2.191 1.674 ( -0.470 -2.523 0.108) 2.569 1.695 ( -1.409 -1.334 -0.112) 1.944 1.717 ( 0.092 1.343 0.725) 1.529 1.756 ( 2.037 0.994 -2.731) 3.549 1.779 ( 1.920 0.994 -2.645) 3.416 1.855 ( 2.791 -0.143 -0.385) 2.821 1.864 ( -1.967 -0.027 0.921) 2.172 1.888 ( -0.535 -0.013 0.538) 0.759 1.915 ( -1.117 -0.774 -2.613) 2.945 1.962 ( 1.571 -1.053 2.387) 3.045 2.000 ( -1.622 -1.510 2.014) 2.995 2.023 ( -2.724 0.252 3.021) 4.076 2.048 ( -1.222 0.909 1.259) 1.976 2.117 ( 1.937 0.758 -0.944) 2.285 2.144 ( 0.683 -0.695 -0.170) 0.989 2.161 ( -0.404 1.237 -2.901) 3.180 2.168 ( 2.190 1.973 -1.804) 3.456 2.202 ( -0.762 2.329 1.723) 2.996 2.242 ( 1.423 1.529 -2.509) 3.264 2.254 ( -0.258 -0.273 0.588) 0.698 2.300 ( -0.379 0.450 0.955) 1.122 2.320 ( 1.666 -1.887 -2.990) 3.908 2.333 ( -0.992 -0.040 -0.314) 1.041 2.415 ( -2.247 -1.096 3.140) 4.014 2.429 ( -0.342 -0.784 1.716) 1.917 2.498 ( -0.309 1.344 0.042) 1.380 2.516 ( 0.697 1.730 -0.787) 2.025 2.540 ( -1.485 -0.377 2.566) 2.988 2.554 ( 3.282 1.362 0.266) 3.563 2.576 ( -0.842 1.201 -2.410) 2.822 2.582 ( 0.617 -2.868 -1.087) 3.129 2.660 ( -1.753 -1.607 0.751) 2.494 2.669 ( 1.357 -1.080 -0.610) 1.839 2.697 ( -0.953 -0.772 1.031) 1.602 2.734 ( -0.294 -2.349 -1.868) 3.016 2.820 ( -0.386 1.794 -0.016) 1.835 2.837 ( 1.098 1.312 -1.501) 2.276 2.890 ( -0.535 -0.931 0.722) 1.294 2.907 ( 1.018 -0.527 -0.642) 1.314 2.951 ( 0.381 1.260 0.693) 1.488 2.966 ( -1.367 0.819 0.973) 1.867 2.989 ( -1.115 0.720 0.905) 1.607 3.009 ( -0.061 1.181 0.956) 1.521 3.028 ( 0.608 -0.923 0.479) 1.205 3.059 ( -0.670 -1.710 -1.210) 2.200 3.085 ( -0.040 -0.281 2.181) 2.200 3.124 ( 1.123 -1.043 -0.247) 1.552 3.166 ( -1.659 0.442 0.622) 1.827 3.180 ( -0.348 0.013 1.146) 1.198 3.205 ( 1.243 0.837 -1.589) 2.184 3.246 ( 1.229 -0.221 -2.669) 2.946 3.332 ( -0.961 -0.266 0.039) 0.998 3.345 ( -0.350 -0.929 -0.430) 1.082 3.397 ( -0.179 0.721 -0.344) 0.818 3.420 ( 2.128 -0.128 -2.102) 2.994 3.612 ( -0.071 -0.105 0.530) 0.545 3.615 ( 0.224 -0.206 0.294) 0.423 3.684 ( -0.058 0.037 0.672) 0.675 3.688 ( -0.193 0.005 0.397) 0.442 3.863 ( -1.391 0.845 1.787) 2.417 3.898 ( 0.636 -0.431 -0.804) 1.111 3.983 ( 0.041 0.516 0.945) 1.078 4.010 ( -0.498 -0.705 -0.929) 1.268 4.080 ( 0.390 0.836 0.571) 1.085 4.100 ( 0.314 -0.109 -0.976) 1.031 4.142 ( -0.004 0.092 0.537) 0.545 4.157 ( -0.177 -0.043 -0.499) 0.531 4.178 ( -0.369 -0.858 0.433) 1.029 4.181 ( 0.232 -0.604 0.143) 0.663 4.338 ( 0.235 -0.112 0.162) 0.307 4.341 ( -0.052 -0.189 0.004) 0.196 4.468 ( 0.008 0.288 -0.085) 0.301 4.470 ( -0.002 0.065 -0.188) 0.199 4.584 ( 0.056 0.050 0.148) 0.166 4.589 ( -0.035 -0.093 -0.234) 0.255 5.823 ( -2.243 -0.610 2.979) 3.778 5.829 ( -2.835 -1.150 3.646) 4.760 5.908 ( 1.608 -0.357 -3.370) 3.751 5.931 ( 3.641 -1.708 -3.849) 5.567 6.252 ( -0.770 0.239 1.290) 1.521 6.271 ( 0.047 -0.215 0.059) 0.228 6.325 ( 0.177 0.214 0.285) 0.398 6.351 ( 0.414 -0.826 -1.494) 1.756 6.455 ( -1.192 0.705 0.723) 1.562 6.468 ( 1.106 0.318 -0.207) 1.169 6.581 ( -1.541 0.697 0.735) 1.844 6.606 ( 0.720 -0.423 -0.975) 1.284 6.649 ( -1.176 -0.135 1.303) 1.760 6.652 ( -1.215 -0.100 1.203) 1.713 6.698 ( 0.994 0.266 -0.897) 1.365 6.711 ( 1.455 -0.066 -1.887) 2.383 7.082 ( -0.823 0.523 0.622) 1.157 7.099 ( 0.488 0.170 -0.610) 0.799 7.110 ( -0.012 0.089 1.226) 1.229 7.134 ( 0.219 -0.861 -0.525) 1.032 7.286 ( 0.153 -0.893 0.281) 0.948 7.288 ( -0.015 -1.212 0.165) 1.223 7.315 ( -0.105 -0.761 0.151) 0.783 7.322 ( -0.032 -1.337 -0.365) 1.386 7.467 ( 0.129 0.426 0.646) 0.784 7.472 ( 0.533 0.082 -0.026) 0.540 7.487 ( 0.296 -0.776 0.836) 1.179 7.517 ( -0.627 -1.607 -1.286) 2.151 7.716 ( -0.334 0.917 1.345) 1.661 7.747 ( -0.284 -0.349 -0.542) 0.704 7.807 ( 0.542 0.085 -0.656) 0.855 7.834 ( 0.836 -0.640 -2.144) 2.389 7.950 ( -0.749 -0.169 2.570) 2.683 7.972 ( 0.014 -1.157 1.085) 1.586 8.011 ( -0.516 1.090 -0.143) 1.214 8.030 ( 0.892 0.236 -1.619) 1.864 ======================= Grid point 46 (24/32) ======================= q-point: ( 0.20 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.266 6.373 -1.777) 6.622 0.569 ( 1.347 4.823 3.750) 6.256 0.621 ( -3.455 8.116 -4.326) 9.825 0.651 ( -1.910 0.326 3.666) 4.146 0.726 ( 1.320 1.328 -0.777) 2.027 0.776 ( 2.652 0.378 1.214) 2.941 0.825 ( -2.410 -0.019 -2.710) 3.626 0.853 ( -1.619 1.786 1.857) 3.043 0.895 ( -0.621 0.685 0.797) 1.221 0.905 ( -0.338 1.189 -1.214) 1.733 0.927 ( 2.157 1.246 -3.006) 3.904 0.959 ( -2.293 1.207 0.043) 2.592 0.969 ( 4.651 5.946 -0.111) 7.550 1.051 ( -4.432 -1.782 0.656) 4.822 1.093 ( 0.136 4.347 0.739) 4.411 1.106 ( -2.246 -2.950 0.995) 3.839 1.152 ( 3.305 -2.626 -0.396) 4.240 1.167 ( -2.353 -0.747 1.778) 3.042 1.211 ( -0.017 -0.658 0.609) 0.897 1.236 ( 2.417 -0.791 -2.150) 3.330 1.256 ( 0.468 -4.550 -2.486) 5.206 1.276 ( 0.673 -2.626 0.733) 2.808 1.311 ( -0.487 0.364 -1.512) 1.630 1.332 ( -0.055 -0.956 0.699) 1.186 1.354 ( -0.460 -0.544 3.854) 3.919 1.397 ( -1.237 0.701 1.221) 1.874 1.428 ( 2.505 -1.358 -1.774) 3.357 1.468 ( 0.228 0.863 -1.165) 1.468 1.512 ( 0.338 -1.634 0.653) 1.792 1.531 ( -2.123 -0.129 0.808) 2.275 1.572 ( 0.595 1.967 -0.379) 2.089 1.593 ( 1.077 2.006 -1.907) 2.970 1.624 ( -0.756 -1.515 1.193) 2.071 1.651 ( -1.053 -2.915 -1.735) 3.552 1.679 ( -2.969 -0.596 3.750) 4.820 1.718 ( 1.254 0.324 0.130) 1.302 1.766 ( 1.133 2.059 -1.080) 2.586 1.796 ( 2.481 -1.435 -2.276) 3.660 1.821 ( -1.094 0.058 -0.560) 1.230 1.884 ( 0.140 1.324 -0.198) 1.346 1.898 ( 0.561 0.118 0.413) 0.706 1.914 ( 0.515 -1.837 0.924) 2.119 1.956 ( -1.101 -1.505 -1.052) 2.141 2.005 ( -0.699 -2.127 2.083) 3.058 2.029 ( -3.516 2.319 1.832) 4.593 2.041 ( -3.349 0.426 4.656) 5.751 2.087 ( -0.819 0.820 -2.601) 2.847 2.122 ( -0.808 -0.719 -1.099) 1.541 2.138 ( 0.281 0.395 -4.147) 4.175 2.159 ( 1.752 1.660 -1.151) 2.674 2.208 ( -0.871 1.206 0.170) 1.497 2.238 ( 0.408 2.511 -0.713) 2.642 2.255 ( -0.836 0.976 1.548) 2.012 2.303 ( 0.704 0.220 -0.570) 0.932 2.335 ( 3.839 -0.088 -1.168) 4.013 2.355 ( 0.603 0.692 0.759) 1.191 2.396 ( -2.607 -1.756 2.960) 4.317 2.443 ( -1.444 -0.199 1.452) 2.057 2.490 ( -1.188 0.914 -1.978) 2.482 2.497 ( -0.250 1.936 0.084) 1.953 2.551 ( -0.277 -0.537 0.650) 0.888 2.559 ( 1.044 -1.020 -2.514) 2.907 2.565 ( 1.516 0.550 0.642) 1.736 2.626 ( 2.246 -0.679 0.707) 2.451 2.644 ( -0.439 -0.882 -0.316) 1.035 2.694 ( 2.099 -0.330 0.506) 2.184 2.707 ( -0.183 -2.649 0.391) 2.684 2.729 ( 1.418 -1.131 0.557) 1.898 2.802 ( -1.752 1.741 0.221) 2.480 2.839 ( 1.002 1.174 -1.125) 1.910 2.878 ( -0.894 -1.236 -0.032) 1.525 2.912 ( 0.133 -0.509 -0.785) 0.945 2.942 ( -0.796 1.154 -0.319) 1.438 2.979 ( 0.555 0.387 1.289) 1.456 2.983 ( -0.971 1.274 1.237) 2.024 3.005 ( -1.631 0.423 0.330) 1.717 3.045 ( 0.929 -0.785 -0.197) 1.232 3.061 ( 1.372 -2.091 0.657) 2.585 3.096 ( -0.669 -1.256 0.107) 1.428 3.121 ( -0.107 0.238 -1.514) 1.536 3.163 ( -0.040 0.133 1.364) 1.371 3.197 ( -0.216 -0.543 2.114) 2.194 3.214 ( 1.138 1.180 -1.191) 2.027 3.235 ( 2.331 0.484 -2.984) 3.817 3.325 ( -0.884 -0.396 1.442) 1.737 3.341 ( 0.016 -1.112 0.366) 1.171 3.386 ( -0.439 1.101 -0.424) 1.259 3.427 ( 1.666 -0.426 -1.934) 2.588 3.607 ( -0.716 0.085 -0.217) 0.753 3.615 ( -0.302 -0.342 -0.055) 0.459 3.679 ( -0.673 0.229 0.113) 0.719 3.694 ( 0.096 -0.380 0.076) 0.399 3.868 ( -0.672 0.703 1.757) 2.008 3.898 ( 0.610 -0.355 -0.847) 1.103 3.993 ( 0.145 0.132 -0.103) 0.222 4.005 ( 0.203 -0.264 0.769) 0.838 4.082 ( -0.027 0.641 -0.729) 0.971 4.095 ( 0.261 0.032 -0.039) 0.265 4.147 ( -0.009 -0.045 -0.163) 0.170 4.160 ( 0.691 -0.030 0.200) 0.720 4.176 ( -0.364 -0.387 0.274) 0.598 4.185 ( 0.143 -0.858 -0.093) 0.875 4.336 ( -0.005 0.158 -0.147) 0.216 4.348 ( 0.578 -0.368 -0.126) 0.697 4.466 ( -0.204 0.118 -0.017) 0.236 4.468 ( -0.101 0.120 0.072) 0.173 4.585 ( -0.022 0.058 -0.136) 0.149 4.588 ( 0.137 -0.074 0.095) 0.182 5.818 ( -3.004 -0.317 3.676) 4.758 5.836 ( -1.543 -0.943 2.873) 3.394 5.893 ( 1.792 0.183 -3.223) 3.692 5.947 ( 3.703 -2.910 -3.597) 5.926 6.256 ( -0.648 0.281 1.099) 1.307 6.271 ( -0.095 -0.189 -0.053) 0.218 6.322 ( -0.634 0.294 -0.301) 0.761 6.338 ( -0.227 -0.366 -0.446) 0.620 6.446 ( -0.706 0.771 0.545) 1.179 6.479 ( 0.539 -0.277 -0.496) 0.783 6.571 ( -0.808 1.194 1.115) 1.822 6.621 ( 1.460 -0.744 -0.049) 1.640 6.649 ( -1.110 -0.113 1.425) 1.810 6.650 ( -0.889 -0.105 1.528) 1.771 6.700 ( 0.897 0.270 -1.276) 1.583 6.713 ( 1.512 -0.189 -1.861) 2.405 7.077 ( -0.777 0.750 0.660) 1.265 7.105 ( 0.866 -0.066 -0.261) 0.907 7.120 ( -0.346 -0.245 0.661) 0.785 7.126 ( 0.081 -0.483 -0.933) 1.054 7.286 ( 0.002 -0.827 -0.215) 0.855 7.292 ( 0.340 -0.900 0.145) 0.973 7.325 ( 0.851 -0.884 0.069) 1.229 7.328 ( 0.948 -1.018 0.056) 1.393 7.454 ( -1.509 0.323 -0.530) 1.631 7.471 ( -0.635 0.153 -0.288) 0.714 7.489 ( -0.164 -0.594 -0.564) 0.836 7.508 ( -0.046 -2.251 1.004) 2.465 7.735 ( 0.351 0.434 0.977) 1.125 7.744 ( 0.895 0.347 -0.063) 0.962 7.799 ( -0.823 0.147 -0.701) 1.092 7.820 ( 0.288 -0.596 -1.229) 1.396 7.937 ( -2.773 0.268 0.476) 2.826 7.953 ( -2.140 -0.565 0.609) 2.296 8.023 ( 1.631 0.416 -0.314) 1.712 8.047 ( 1.652 -0.363 -0.298) 1.718 ======================= Grid point 47 (25/32) ======================= q-point: ( 0.40 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 3.692 4.466 0.514) 5.817 0.568 ( 1.777 7.498 -1.520) 7.854 0.634 ( 0.857 3.094 1.642) 3.606 0.664 ( -3.080 3.712 3.480) 5.948 0.713 ( -3.511 3.075 -2.280) 5.194 0.732 ( -1.099 -0.164 -0.124) 1.118 0.809 ( 0.359 1.949 -1.191) 2.312 0.826 ( 0.224 1.307 0.799) 1.548 0.879 ( 0.313 -0.305 -1.554) 1.614 0.905 ( -0.833 1.995 -0.681) 2.266 0.925 ( -0.277 -1.077 0.227) 1.135 0.962 ( 0.097 -0.010 2.947) 2.949 0.995 ( -0.988 -0.344 1.155) 1.558 1.039 ( 1.468 0.078 -1.663) 2.219 1.071 ( -0.454 2.588 -0.881) 2.771 1.120 ( -1.657 0.940 1.974) 2.743 1.151 ( -1.684 2.518 2.116) 3.695 1.188 ( -0.153 -2.000 -1.760) 2.668 1.206 ( 2.745 -2.897 -2.082) 4.501 1.222 ( 0.440 -2.153 -1.900) 2.905 1.253 ( 1.224 -1.347 -0.204) 1.832 1.282 ( 0.510 -1.662 0.576) 1.832 1.317 ( -0.245 0.620 0.031) 0.668 1.347 ( 0.944 1.372 2.528) 3.027 1.385 ( -0.371 -0.940 0.743) 1.254 1.413 ( -0.075 0.266 2.853) 2.866 1.429 ( -2.522 2.194 -0.614) 3.399 1.448 ( 2.631 -1.521 -2.430) 3.891 1.499 ( -2.245 0.045 0.043) 2.246 1.531 ( 2.381 0.362 -3.083) 3.912 1.566 ( -1.815 -2.374 0.521) 3.033 1.576 ( 1.716 -1.714 -0.565) 2.490 1.615 ( -2.130 -1.449 -0.683) 2.665 1.636 ( 0.345 -5.292 -1.185) 5.434 1.689 ( -0.381 0.985 3.750) 3.896 1.725 ( 0.162 -2.156 -0.421) 2.203 1.774 ( -0.736 0.104 -1.512) 1.685 1.812 ( 2.967 -0.704 0.403) 3.076 1.826 ( 0.986 1.573 1.222) 2.222 1.870 ( -2.812 1.515 0.442) 3.225 1.883 ( -0.019 1.567 0.010) 1.567 1.943 ( 1.484 -0.891 0.404) 1.777 1.955 ( -0.647 -0.002 -0.172) 0.669 1.976 ( -3.844 1.080 1.367) 4.220 2.001 ( -0.968 -1.365 0.830) 1.868 2.021 ( -1.648 0.132 -0.235) 1.670 2.070 ( 0.181 0.198 -0.402) 0.484 2.091 ( 1.176 0.267 -4.045) 4.221 2.116 ( -0.978 0.550 1.555) 1.917 2.175 ( 2.763 1.163 -2.556) 3.940 2.214 ( 0.914 1.393 1.144) 2.021 2.239 ( -1.056 2.034 1.776) 2.899 2.258 ( 0.534 1.074 -0.320) 1.242 2.309 ( -0.254 -0.395 -0.815) 0.940 2.338 ( -1.193 1.596 1.351) 2.407 2.380 ( 0.941 1.598 -1.894) 2.650 2.419 ( -0.161 -0.190 1.290) 1.314 2.430 ( -0.390 0.123 3.455) 3.479 2.476 ( -0.379 0.348 0.849) 0.993 2.484 ( -0.610 1.068 -0.649) 1.391 2.533 ( 0.616 -0.404 -2.504) 2.610 2.558 ( 0.538 -0.568 -0.903) 1.195 2.597 ( 0.446 0.623 0.670) 1.018 2.630 ( -0.034 -0.405 -1.714) 1.761 2.643 ( -0.058 -1.138 0.121) 1.146 2.705 ( 0.236 -3.596 -0.772) 3.685 2.742 ( 0.599 0.295 2.085) 2.189 2.760 ( 1.114 -0.420 0.430) 1.266 2.789 ( -0.637 1.147 1.780) 2.211 2.846 ( 1.816 0.206 -0.807) 1.998 2.869 ( -0.189 -1.211 -0.290) 1.260 2.891 ( -0.944 -0.508 -1.074) 1.517 2.937 ( -0.434 0.745 0.718) 1.122 2.977 ( -0.797 0.522 -0.137) 0.963 2.993 ( -0.057 1.263 1.594) 2.034 3.001 ( -0.353 0.253 0.927) 1.024 3.057 ( 0.119 -1.596 0.077) 1.602 3.074 ( -1.262 -1.528 -0.162) 1.989 3.086 ( 1.306 -0.767 -0.903) 1.763 3.101 ( 0.261 0.157 -1.406) 1.439 3.176 ( -0.420 0.570 1.015) 1.237 3.205 ( 0.474 1.147 -1.488) 1.938 3.213 ( -0.709 -0.495 1.664) 1.875 3.249 ( 2.230 -0.171 -1.679) 2.797 3.338 ( -0.749 -0.279 2.517) 2.641 3.353 ( -0.003 -0.787 1.372) 1.581 3.380 ( 0.524 1.044 -0.408) 1.237 3.425 ( 1.350 -0.530 -2.333) 2.747 3.593 ( -0.503 0.139 -0.192) 0.557 3.608 ( -0.147 -0.473 -0.400) 0.637 3.669 ( -0.487 0.297 -0.112) 0.581 3.686 ( -0.297 -0.381 -0.943) 1.060 3.878 ( -0.707 0.503 1.415) 1.660 3.899 ( 0.583 -0.193 -0.526) 0.808 4.001 ( 0.254 0.243 0.428) 0.554 4.009 ( -0.481 0.023 0.445) 0.656 4.083 ( 1.023 0.202 -0.327) 1.093 4.097 ( -0.199 -0.318 0.123) 0.394 4.145 ( 0.225 0.053 -0.336) 0.407 4.162 ( -0.315 -0.503 -0.231) 0.637 4.176 ( -0.188 -0.130 0.006) 0.229 4.184 ( 0.097 -0.910 -0.324) 0.971 4.338 ( 0.227 0.269 0.023) 0.352 4.351 ( 0.218 -0.349 -0.473) 0.627 4.465 ( -0.007 0.091 0.190) 0.211 4.468 ( -0.140 0.077 0.221) 0.273 4.585 ( 0.045 0.124 0.027) 0.135 4.589 ( 0.031 -0.091 -0.080) 0.125 5.818 ( -2.547 -0.100 3.468) 4.304 5.844 ( -2.092 -1.147 3.141) 3.944 5.889 ( 2.352 0.393 -2.888) 3.745 5.955 ( 2.907 -3.218 -4.063) 5.943 6.257 ( -0.737 0.234 0.794) 1.108 6.267 ( -0.255 -0.215 -0.006) 0.334 6.316 ( 0.355 0.410 -0.093) 0.550 6.329 ( -0.364 -0.214 -0.197) 0.466 6.445 ( -0.384 0.502 0.637) 0.898 6.474 ( 0.053 -0.475 -0.863) 0.987 6.580 ( -0.129 1.235 1.391) 1.865 6.629 ( -0.166 -0.922 -0.607) 1.117 6.652 ( -1.262 0.020 2.018) 2.380 6.657 ( -0.719 -0.226 1.506) 1.684 6.698 ( 1.007 0.279 -1.474) 1.807 6.714 ( 1.588 -0.320 -2.001) 2.575 7.075 ( -0.513 0.842 0.881) 1.322 7.111 ( 0.066 0.136 -1.086) 1.097 7.116 ( -0.102 -0.668 0.230) 0.714 7.120 ( 0.332 -0.201 -0.371) 0.537 7.288 ( 0.442 -0.528 -0.116) 0.698 7.298 ( -0.066 -0.686 -0.039) 0.691 7.337 ( 0.679 -0.675 -0.117) 0.965 7.343 ( 0.240 -0.974 0.074) 1.006 7.431 ( -0.014 0.920 0.154) 0.933 7.457 ( -0.636 0.331 -0.227) 0.752 7.492 ( 0.482 -0.834 0.281) 1.004 7.510 ( -0.737 -2.574 0.528) 2.729 7.742 ( 0.104 0.290 -0.195) 0.364 7.762 ( -0.394 -0.561 0.199) 0.713 7.783 ( 0.835 0.923 -0.208) 1.262 7.810 ( 0.216 -0.387 -0.745) 0.867 7.907 ( -1.422 0.769 0.449) 1.677 7.926 ( -1.169 -0.541 -0.372) 1.340 8.043 ( 0.981 0.209 -0.015) 1.003 8.059 ( 0.257 -0.543 -0.283) 0.664 ======================= Grid point 48 (26/32) ======================= q-point: (-0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -5.699 6.616 -0.031) 8.732 0.588 ( -4.307 7.843 -1.148) 9.021 0.603 ( -0.125 5.405 2.250) 5.856 0.668 ( 2.139 3.146 0.984) 3.929 0.708 ( 4.528 1.067 -0.630) 4.695 0.755 ( 3.920 0.422 -1.549) 4.236 0.812 ( -0.252 0.021 0.199) 0.322 0.856 ( -0.177 1.397 -0.524) 1.503 0.878 ( 4.486 3.094 0.255) 5.455 0.886 ( 0.984 1.570 -1.016) 2.113 0.947 ( -1.564 -1.041 2.795) 3.368 0.985 ( -0.663 -0.028 -0.810) 1.047 1.006 ( 0.596 -0.543 -0.475) 0.936 1.017 ( 1.238 -0.523 -1.089) 1.730 1.064 ( -0.985 -2.123 3.091) 3.877 1.088 ( -2.098 3.030 -1.399) 3.942 1.148 ( -0.446 0.408 1.258) 1.395 1.195 ( 3.206 -0.338 -2.487) 4.071 1.203 ( -0.460 -0.330 -0.864) 1.034 1.211 ( 1.541 -2.830 -0.603) 3.278 1.274 ( -1.352 -1.695 0.368) 2.199 1.291 ( 0.196 -1.557 -0.790) 1.757 1.337 ( -0.819 1.026 0.815) 1.545 1.349 ( -2.790 1.267 3.013) 4.297 1.359 ( -0.623 -0.432 0.112) 0.767 1.417 ( -3.178 1.556 -1.020) 3.683 1.430 ( 1.297 0.871 0.145) 1.570 1.451 ( 2.543 2.533 1.651) 3.951 1.488 ( 0.611 -0.253 -2.007) 2.114 1.521 ( 0.922 -0.789 -1.559) 1.976 1.563 ( 0.265 -3.641 0.681) 3.713 1.572 ( -2.194 -2.095 0.895) 3.163 1.605 ( 0.947 -5.065 -2.153) 5.584 1.623 ( 1.314 -4.739 0.077) 4.918 1.696 ( -1.212 -1.206 0.280) 1.733 1.723 ( -0.703 -1.198 1.558) 2.088 1.802 ( 1.547 0.197 0.110) 1.563 1.815 ( -1.455 2.540 -0.688) 3.007 1.836 ( 0.204 0.127 0.022) 0.241 1.865 ( 1.173 0.978 0.152) 1.535 1.889 ( -1.185 1.653 2.123) 2.940 1.921 ( -0.303 1.637 -1.670) 2.358 1.956 ( 0.199 -0.265 -0.480) 0.584 1.976 ( 0.963 -0.541 1.406) 1.788 2.004 ( -0.182 -0.798 1.605) 1.802 2.018 ( 0.390 -1.443 1.111) 1.862 2.051 ( 0.790 0.338 -2.289) 2.445 2.093 ( 1.992 0.669 -1.695) 2.700 2.118 ( 0.414 0.996 -0.374) 1.141 2.190 ( 3.246 0.541 -2.962) 4.428 2.228 ( -2.484 2.212 1.731) 3.749 2.246 ( -0.849 0.741 1.914) 2.221 2.271 ( 0.741 1.373 0.566) 1.660 2.303 ( 0.616 0.869 -1.531) 1.865 2.333 ( 0.137 0.118 1.730) 1.740 2.349 ( -0.372 0.630 -2.196) 2.315 2.432 ( -1.789 1.621 0.521) 2.469 2.448 ( -1.733 -0.242 2.925) 3.408 2.476 ( 0.893 0.782 -1.327) 1.781 2.500 ( -0.983 0.693 3.851) 4.034 2.514 ( 0.837 0.214 -1.685) 1.894 2.549 ( 0.771 0.234 -2.551) 2.676 2.592 ( -0.284 0.263 -0.700) 0.800 2.606 ( 0.281 -0.635 -1.281) 1.457 2.658 ( -0.387 -2.247 2.503) 3.386 2.691 ( 0.131 -3.157 -1.850) 3.662 2.749 ( -1.741 0.509 1.256) 2.207 2.771 ( 0.014 -0.790 0.056) 0.792 2.815 ( -0.294 1.267 1.890) 2.294 2.848 ( 0.347 0.550 -2.369) 2.457 2.871 ( 0.270 -0.973 -0.460) 1.110 2.880 ( 1.727 -1.001 -0.181) 2.004 2.942 ( -1.032 0.574 1.954) 2.283 2.963 ( -0.407 0.618 -0.495) 0.890 2.996 ( -1.681 0.833 1.148) 2.199 3.011 ( -0.445 1.176 0.858) 1.522 3.052 ( -0.027 -2.123 0.237) 2.137 3.060 ( 0.266 -0.649 -0.053) 0.703 3.079 ( -0.861 -0.187 -0.784) 1.180 3.103 ( 1.185 -0.529 -0.999) 1.638 3.176 ( -0.830 0.542 0.691) 1.208 3.201 ( 0.930 0.567 -1.052) 1.514 3.214 ( -1.453 -0.139 1.335) 1.978 3.258 ( 1.321 -0.568 -1.561) 2.122 3.350 ( -1.227 -0.103 1.800) 2.181 3.368 ( -0.650 -0.801 1.523) 1.839 3.390 ( 1.478 0.695 -1.015) 1.923 3.416 ( 1.656 -0.219 -2.815) 3.273 3.591 ( 0.038 0.104 0.478) 0.491 3.602 ( 0.267 -0.332 -0.648) 0.776 3.666 ( 0.024 0.128 0.376) 0.398 3.673 ( 0.127 -0.083 -0.567) 0.587 3.877 ( -1.439 0.551 1.269) 1.996 3.901 ( 0.355 -0.348 -0.441) 0.664 3.995 ( -1.226 0.719 0.613) 1.548 4.018 ( 0.687 -0.420 0.145) 0.818 4.084 ( -0.901 0.334 -0.505) 1.086 4.102 ( 1.268 -0.449 -0.078) 1.347 4.144 ( -0.801 -0.188 -0.384) 0.908 4.153 ( 0.627 -0.352 0.094) 0.725 4.173 ( -0.294 -0.514 0.447) 0.742 4.181 ( 0.005 -0.736 -0.323) 0.804 4.342 ( 0.007 0.052 0.190) 0.197 4.344 ( -0.240 -0.127 -0.482) 0.554 4.467 ( -0.056 0.234 0.103) 0.262 4.470 ( 0.190 -0.011 0.068) 0.202 4.587 ( -0.025 -0.010 -0.020) 0.033 4.588 ( 0.084 -0.021 -0.047) 0.099 5.819 ( -2.230 -0.276 2.990) 3.741 5.845 ( -3.088 -1.507 3.760) 5.093 5.897 ( 2.860 0.178 -2.750) 3.971 5.945 ( 2.464 -2.163 -4.339) 5.438 6.253 ( -0.930 0.114 0.908) 1.305 6.265 ( -0.026 -0.230 0.111) 0.257 6.319 ( -0.003 0.287 -0.172) 0.335 6.333 ( 1.423 -0.212 -0.433) 1.503 6.449 ( -0.396 0.374 0.962) 1.105 6.465 ( 0.213 -0.159 -0.857) 0.898 6.596 ( -0.598 0.528 1.637) 1.821 6.614 ( 0.046 -0.165 -0.892) 0.908 6.653 ( -1.463 0.022 1.945) 2.434 6.660 ( -1.115 -0.269 1.512) 1.897 6.696 ( 0.947 0.287 -1.508) 1.804 6.714 ( 1.562 -0.330 -2.099) 2.637 7.081 ( -0.318 0.707 1.149) 1.386 7.100 ( 0.282 0.416 -1.044) 1.158 7.108 ( -0.918 -0.207 0.302) 0.988 7.127 ( 0.682 -0.684 -0.422) 1.054 7.288 ( -0.664 -0.542 -0.154) 0.871 7.294 ( 0.159 -0.781 0.156) 0.812 7.336 ( -0.835 -0.605 -0.013) 1.031 7.342 ( -0.070 -0.934 0.049) 0.938 7.441 ( -0.209 0.657 -0.283) 0.746 7.455 ( 1.299 0.388 -0.148) 1.364 7.499 ( -0.911 -1.511 -0.129) 1.769 7.510 ( 0.974 -1.648 0.610) 2.009 7.726 ( -1.820 0.517 0.624) 1.992 7.758 ( -0.084 -1.234 0.046) 1.238 7.805 ( 2.296 0.499 -0.939) 2.531 7.814 ( 1.469 -0.238 -1.149) 1.880 7.903 ( -0.209 0.711 1.068) 1.299 7.913 ( 0.002 0.154 -0.065) 0.168 8.049 ( -0.633 -0.176 -0.139) 0.672 8.054 ( 0.117 -0.101 -0.182) 0.239 ======================= Grid point 49 (27/32) ======================= q-point: (-0.20 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -1.681 8.522 1.215) 8.770 0.530 ( -1.377 8.787 1.644) 9.045 0.624 ( 1.224 5.607 0.584) 5.769 0.678 ( -1.785 0.261 1.175) 2.153 0.736 ( 1.120 0.507 -2.418) 2.713 0.793 ( -1.597 3.229 -0.797) 3.689 0.822 ( 3.276 0.752 -1.514) 3.687 0.869 ( 0.756 2.177 -1.546) 2.775 0.884 ( 1.607 -0.003 0.344) 1.643 0.918 ( -1.691 3.904 -0.864) 4.341 0.933 ( 1.653 2.800 -0.595) 3.306 0.980 ( 2.556 2.786 -0.320) 3.794 1.006 ( 0.867 -1.616 -2.752) 3.307 1.053 ( -0.395 3.061 0.260) 3.097 1.066 ( 3.038 -1.823 1.179) 3.734 1.118 ( 1.206 -3.331 4.179) 5.478 1.163 ( -1.135 -3.747 -0.984) 4.037 1.190 ( 0.401 0.029 -0.395) 0.564 1.197 ( -0.701 -1.659 1.394) 2.277 1.212 ( 0.563 1.341 -3.879) 4.143 1.236 ( -1.700 -4.035 0.128) 4.380 1.274 ( -0.762 -0.261 1.032) 1.309 1.313 ( -0.201 -0.426 -1.007) 1.111 1.342 ( -0.281 0.236 0.377) 0.526 1.371 ( -1.849 -1.045 1.807) 2.789 1.387 ( -1.068 -1.767 -0.802) 2.215 1.440 ( -1.261 1.354 0.938) 2.075 1.455 ( 0.615 -0.141 -2.626) 2.700 1.493 ( -0.463 2.844 2.986) 4.149 1.524 ( -0.557 -1.851 0.309) 1.957 1.555 ( 1.769 -0.833 0.271) 1.974 1.585 ( 0.060 -1.427 0.598) 1.549 1.629 ( 1.040 -3.404 -0.216) 3.565 1.639 ( 1.648 -2.888 1.116) 3.507 1.705 ( 1.212 -0.210 -0.493) 1.325 1.714 ( -2.807 -0.641 2.496) 3.811 1.768 ( 1.794 1.455 -3.811) 4.456 1.808 ( -1.066 -0.468 -2.263) 2.545 1.835 ( 1.261 0.328 -1.159) 1.744 1.864 ( -0.852 -0.000 0.658) 1.077 1.902 ( -0.730 1.648 -0.260) 1.821 1.919 ( -0.232 0.231 2.752) 2.772 1.959 ( 0.917 0.128 -1.034) 1.388 1.994 ( -2.779 0.097 2.755) 3.915 2.024 ( 0.847 -1.345 0.728) 1.749 2.042 ( -0.479 -0.349 1.783) 1.879 2.070 ( 4.293 0.577 -1.639) 4.632 2.114 ( 2.634 0.243 -0.221) 2.655 2.131 ( 2.463 1.531 -0.671) 2.977 2.193 ( 0.686 0.895 -2.386) 2.639 2.218 ( -1.859 2.195 0.541) 2.927 2.227 ( 0.997 -0.569 -0.492) 1.249 2.274 ( 0.723 1.828 -3.066) 3.642 2.306 ( -0.707 0.610 0.120) 0.941 2.332 ( -0.041 0.333 1.984) 2.012 2.352 ( -1.347 0.209 -0.315) 1.399 2.411 ( -1.288 -1.550 2.010) 2.847 2.431 ( -1.664 -0.521 -1.019) 2.019 2.485 ( 1.172 1.139 2.384) 2.891 2.511 ( 0.079 0.702 -1.337) 1.512 2.522 ( 0.748 0.899 -0.857) 1.450 2.534 ( -0.766 0.056 1.514) 1.697 2.591 ( 0.324 -0.334 -0.037) 0.467 2.604 ( -0.144 0.030 -0.632) 0.649 2.668 ( 0.223 -2.204 -1.815) 2.864 2.671 ( -1.404 -2.286 1.816) 3.239 2.724 ( -2.778 0.384 0.722) 2.896 2.762 ( -0.500 -1.846 -1.184) 2.250 2.820 ( 0.260 1.345 -0.178) 1.381 2.834 ( 1.491 1.181 -1.748) 2.584 2.880 ( 0.730 -0.958 -0.097) 1.209 2.899 ( 0.786 -0.885 0.106) 1.189 2.943 ( -0.480 1.400 0.661) 1.621 2.964 ( -0.911 0.919 1.985) 2.370 2.986 ( -0.884 0.333 1.085) 1.438 3.007 ( 0.077 1.131 -0.284) 1.169 3.039 ( -1.676 -0.030 -0.202) 1.689 3.069 ( -0.504 -0.418 1.170) 1.341 3.073 ( 0.332 -1.373 0.050) 1.413 3.107 ( 0.873 -0.906 -0.465) 1.342 3.172 ( -0.659 0.533 0.857) 1.205 3.192 ( -1.313 -0.533 -0.088) 1.420 3.210 ( 0.363 0.738 -0.667) 1.058 3.255 ( 0.891 -0.501 -1.724) 2.004 3.346 ( -0.852 -0.135 0.384) 0.944 3.361 ( -0.988 -0.657 -0.204) 1.204 3.398 ( 0.750 0.375 -0.633) 1.051 3.414 ( 2.106 -0.123 -2.597) 3.346 3.602 ( 0.170 -0.105 0.881) 0.904 3.605 ( 0.569 -0.282 -0.050) 0.637 3.675 ( 0.307 0.150 0.205) 0.399 3.679 ( 0.279 0.051 0.937) 0.979 3.867 ( -1.677 0.797 1.540) 2.413 3.899 ( 0.236 -0.381 -0.579) 0.733 3.983 ( -0.856 0.948 0.318) 1.316 4.024 ( -0.158 -1.015 -0.135) 1.036 4.071 ( 0.030 0.916 -0.121) 0.925 4.105 ( 0.041 -0.583 -0.753) 0.953 4.139 ( 0.121 -0.011 0.186) 0.222 4.163 ( 0.019 -0.414 0.119) 0.431 4.176 ( -0.199 -0.959 0.602) 1.149 4.178 ( 0.027 -0.485 -0.054) 0.489 4.335 ( -0.137 0.030 -0.115) 0.181 4.343 ( -0.255 -0.179 0.204) 0.373 4.468 ( 0.177 0.299 -0.142) 0.376 4.472 ( 0.044 0.102 -0.102) 0.151 4.584 ( -0.143 0.058 -0.012) 0.155 4.590 ( 0.133 -0.116 -0.086) 0.196 5.820 ( -1.820 -0.400 2.562) 3.168 5.837 ( -3.686 -1.638 4.029) 5.701 5.910 ( 2.917 -0.350 -3.037) 4.226 5.933 ( 2.357 -1.525 -4.007) 4.893 6.251 ( -0.861 0.152 1.121) 1.422 6.268 ( 0.044 -0.235 0.267) 0.358 6.319 ( 0.481 0.426 -0.336) 0.725 6.350 ( 1.443 -0.861 -0.861) 1.888 6.455 ( -0.144 0.335 0.790) 0.870 6.461 ( 0.096 0.078 -0.170) 0.210 6.592 ( -0.260 0.758 -0.342) 0.871 6.615 ( -0.628 -0.852 0.513) 1.177 6.653 ( -1.389 -0.158 1.658) 2.169 6.659 ( -1.155 -0.282 1.089) 1.612 6.692 ( 0.849 0.552 -1.054) 1.462 6.713 ( 1.431 -0.177 -2.116) 2.561 7.089 ( -0.615 0.406 0.438) 0.858 7.095 ( -0.224 0.394 0.926) 1.031 7.102 ( 0.240 0.294 -0.419) 0.565 7.132 ( 0.469 -0.965 -0.204) 1.092 7.281 ( -0.053 -0.691 0.103) 0.701 7.291 ( -0.630 -1.083 0.122) 1.259 7.322 ( -0.821 -0.679 0.104) 1.071 7.334 ( -0.789 -1.393 -0.134) 1.607 7.441 ( 0.989 1.460 0.041) 1.763 7.469 ( 0.599 -0.038 -0.155) 0.620 7.485 ( -0.525 -0.338 0.031) 0.625 7.527 ( 0.592 -2.039 -0.313) 2.146 7.713 ( -1.011 1.016 1.019) 1.759 7.756 ( -0.710 -1.153 0.545) 1.460 7.811 ( 1.232 0.164 -2.275) 2.593 7.833 ( 2.184 -0.486 -1.550) 2.722 7.922 ( 0.205 0.228 1.891) 1.916 7.933 ( 1.738 0.206 1.138) 2.088 8.031 ( -1.226 0.284 -0.112) 1.263 8.048 ( -0.510 -0.103 -0.653) 0.835 ======================= Grid point 50 (28/32) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -1.303 -2.802 2.020) 3.692 0.621 ( -1.303 2.802 2.020) 3.692 0.667 ( 1.359 -4.412 0.043) 4.617 0.667 ( 1.359 4.412 0.043) 4.617 0.772 ( -1.090 -2.443 -2.438) 3.620 0.772 ( -1.090 2.443 -2.438) 3.620 0.896 ( 1.832 -1.647 -1.508) 2.888 0.896 ( 1.832 1.647 -1.508) 2.888 0.925 ( 1.605 -1.667 -1.985) 3.049 0.925 ( 1.605 1.667 -1.985) 3.049 1.009 ( 0.642 -3.210 -0.938) 3.406 1.009 ( 0.642 3.210 -0.938) 3.406 1.021 ( -5.565 -7.076 1.503) 9.127 1.021 ( -5.565 7.076 1.503) 9.127 1.090 ( 2.400 -3.209 -1.317) 4.218 1.090 ( 2.400 3.209 -1.317) 4.218 1.135 ( 2.712 -1.816 1.127) 3.453 1.135 ( 2.712 1.816 1.127) 3.453 1.184 ( -1.363 -2.073 -0.972) 2.665 1.184 ( -1.363 2.073 -0.972) 2.665 1.211 ( 0.508 -1.284 -0.106) 1.385 1.211 ( 0.508 1.284 -0.106) 1.385 1.310 ( -0.492 -1.219 0.911) 1.599 1.310 ( -0.492 1.219 0.911) 1.599 1.371 ( -0.429 -1.786 -0.419) 1.884 1.371 ( -0.429 1.786 -0.419) 1.884 1.425 ( -0.657 -1.464 1.311) 2.072 1.425 ( -0.657 1.464 1.311) 2.072 1.540 ( -1.270 -1.485 1.765) 2.633 1.540 ( -1.270 1.485 1.765) 2.633 1.591 ( 0.305 -1.516 0.954) 1.817 1.591 ( 0.305 1.516 0.954) 1.817 1.624 ( -0.009 -1.626 2.493) 2.977 1.624 ( -0.009 1.626 2.493) 2.977 1.705 ( 0.464 -2.125 -2.798) 3.544 1.705 ( 0.464 2.125 -2.798) 3.544 1.792 ( 1.954 -1.009 -1.935) 2.930 1.792 ( 1.954 1.009 -1.935) 2.930 1.850 ( -0.024 -0.435 0.655) 0.787 1.850 ( -0.024 0.435 0.655) 0.787 1.915 ( -0.639 -1.680 -1.071) 2.092 1.915 ( -0.639 1.680 -1.071) 2.092 1.953 ( -1.132 -1.836 0.757) 2.286 1.953 ( -1.132 1.836 0.757) 2.286 2.037 ( -1.081 -1.253 3.399) 3.780 2.037 ( -1.081 1.253 3.399) 3.780 2.131 ( -0.107 -0.556 -0.287) 0.635 2.131 ( -0.107 0.556 -0.287) 0.635 2.191 ( 1.970 -1.212 -2.326) 3.280 2.191 ( 1.970 1.212 -2.326) 3.280 2.254 ( 0.125 -0.802 1.034) 1.315 2.254 ( 0.125 0.802 1.034) 1.315 2.266 ( 1.012 -0.877 -1.709) 2.171 2.266 ( 1.012 0.877 -1.709) 2.171 2.315 ( -1.398 -1.016 -0.824) 1.915 2.315 ( -1.398 1.016 -0.824) 1.915 2.406 ( -0.118 -0.809 1.443) 1.659 2.406 ( -0.118 0.809 1.443) 1.659 2.514 ( 0.591 -1.281 -0.236) 1.430 2.514 ( 0.591 1.281 -0.236) 1.430 2.544 ( -0.900 -0.834 1.787) 2.167 2.544 ( -0.900 0.834 1.787) 2.167 2.588 ( 0.438 -0.521 -1.344) 1.506 2.588 ( 0.438 0.521 -1.344) 1.506 2.650 ( 0.466 -0.735 0.312) 0.925 2.650 ( 0.466 0.735 0.312) 0.925 2.693 ( -1.018 -0.718 -0.836) 1.500 2.693 ( -1.018 0.718 -0.836) 1.500 2.853 ( 0.465 -0.941 -0.191) 1.067 2.853 ( 0.465 0.941 -0.191) 1.067 2.882 ( 0.378 -1.185 -0.741) 1.448 2.882 ( 0.378 1.185 -0.741) 1.448 2.980 ( -0.264 -1.114 0.860) 1.432 2.980 ( -0.264 1.114 0.860) 1.432 3.009 ( -0.946 -2.349 0.575) 2.597 3.009 ( -0.946 2.349 0.575) 2.597 3.029 ( -0.668 -0.395 0.631) 1.001 3.029 ( -0.668 0.395 0.631) 1.001 3.091 ( 1.239 -1.353 -0.227) 1.848 3.091 ( 1.239 1.353 -0.227) 1.848 3.175 ( -1.229 -0.348 1.097) 1.684 3.175 ( -1.229 0.348 1.097) 1.684 3.230 ( 1.349 -1.144 -1.720) 2.467 3.230 ( 1.349 1.144 -1.720) 2.467 3.333 ( -0.859 -0.280 -0.161) 0.917 3.333 ( -0.859 0.280 -0.161) 0.917 3.412 ( 1.245 -0.599 -1.476) 2.022 3.412 ( 1.245 0.599 -1.476) 2.022 3.612 ( 0.075 -0.086 0.542) 0.554 3.612 ( 0.075 0.086 0.542) 0.554 3.686 ( -0.158 -0.152 0.423) 0.477 3.686 ( -0.158 0.152 0.423) 0.477 3.884 ( -0.430 -0.917 0.480) 1.121 3.884 ( -0.430 0.917 0.480) 1.121 3.995 ( -0.053 -0.637 -0.220) 0.676 3.995 ( -0.053 0.637 -0.220) 0.676 4.094 ( 0.269 -0.452 -0.021) 0.527 4.094 ( 0.269 0.452 -0.021) 0.527 4.149 ( -0.020 -0.582 0.338) 0.674 4.149 ( -0.020 0.582 0.338) 0.674 4.171 ( -0.101 -0.246 0.168) 0.315 4.171 ( -0.101 0.246 0.168) 0.315 4.337 ( 0.080 -0.082 0.047) 0.124 4.337 ( 0.080 0.082 0.047) 0.124 4.472 ( -0.022 -0.017 -0.143) 0.146 4.472 ( -0.022 0.017 -0.143) 0.146 4.586 ( 0.000 -0.131 -0.030) 0.134 4.586 ( 0.000 0.131 -0.030) 0.134 5.816 ( -2.266 -0.119 3.140) 3.874 5.816 ( -2.266 0.119 3.140) 3.874 5.908 ( 2.636 -0.460 -3.813) 4.659 5.908 ( 2.636 0.460 -3.813) 4.659 6.262 ( -0.562 -0.545 1.005) 1.274 6.262 ( -0.562 0.545 1.005) 1.274 6.334 ( 0.446 -0.654 -0.735) 1.081 6.334 ( 0.446 0.654 -0.735) 1.081 6.467 ( -0.421 -0.341 0.885) 1.037 6.467 ( -0.421 0.341 0.885) 1.037 6.594 ( 0.110 -0.594 -0.560) 0.824 6.594 ( 0.110 0.594 -0.560) 0.824 6.649 ( -1.286 -0.116 1.448) 1.940 6.649 ( -1.286 0.116 1.448) 1.940 6.706 ( 1.195 -0.365 -1.458) 1.920 6.706 ( 1.195 0.365 -1.458) 1.920 7.096 ( -0.412 -0.589 0.440) 0.843 7.096 ( -0.412 0.589 0.440) 0.843 7.116 ( 0.424 -0.663 -0.222) 0.818 7.116 ( 0.424 0.663 -0.222) 0.818 7.275 ( -0.023 -0.031 0.174) 0.178 7.275 ( -0.023 0.031 0.174) 0.178 7.306 ( -0.019 -0.133 0.007) 0.135 7.306 ( -0.019 0.133 0.007) 0.135 7.474 ( -0.008 -0.281 0.387) 0.479 7.474 ( -0.008 0.281 0.387) 0.479 7.487 ( 0.051 -1.106 -0.676) 1.297 7.487 ( 0.051 1.106 -0.676) 1.297 7.734 ( -0.450 -0.734 0.853) 1.212 7.734 ( -0.450 0.734 0.853) 1.212 7.818 ( 0.870 -0.735 -1.685) 2.034 7.818 ( 0.870 0.735 -1.685) 2.034 7.954 ( -0.518 -0.522 1.655) 1.811 7.954 ( -0.518 0.522 1.655) 1.811 8.028 ( 0.182 -0.471 -0.719) 0.878 8.028 ( 0.182 0.471 -0.719) 0.878 ======================= Grid point 52 (29/32) ======================= q-point: ( 0.20 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.441 -2.164 2.223) 3.133 0.636 ( -0.441 2.164 2.223) 3.133 0.666 ( 0.116 -4.189 -2.060) 4.670 0.666 ( 0.116 4.189 -2.060) 4.670 0.765 ( 0.751 -1.466 1.752) 2.405 0.765 ( 0.751 1.466 1.752) 2.405 0.845 ( -3.810 -2.145 -2.134) 4.866 0.845 ( -3.810 2.145 -2.134) 4.866 0.916 ( -0.121 -1.374 -1.431) 1.988 0.916 ( -0.121 1.374 -1.431) 1.988 0.948 ( -2.273 -2.309 1.176) 3.448 0.948 ( -2.273 2.309 1.176) 3.448 1.058 ( -0.634 -1.028 1.397) 1.847 1.058 ( -0.634 1.028 1.397) 1.847 1.111 ( -0.068 -3.929 -2.509) 4.663 1.111 ( -0.068 3.929 -2.509) 4.663 1.137 ( 4.348 -3.844 0.349) 5.814 1.137 ( 4.348 3.844 0.349) 5.814 1.197 ( 0.597 -2.512 0.457) 2.622 1.197 ( 0.597 2.512 0.457) 2.622 1.225 ( 1.782 -1.859 -1.142) 2.817 1.225 ( 1.782 1.859 -1.142) 2.817 1.320 ( 0.849 -0.077 0.294) 0.902 1.320 ( 0.849 0.077 0.294) 0.902 1.364 ( -0.752 -2.132 0.413) 2.298 1.364 ( -0.752 2.132 0.413) 2.298 1.436 ( 0.192 -2.206 0.994) 2.428 1.436 ( 0.192 2.206 0.994) 2.428 1.524 ( -3.180 -1.624 1.528) 3.883 1.524 ( -3.180 1.624 1.528) 3.883 1.587 ( -1.593 -0.320 0.372) 1.666 1.587 ( -1.593 0.320 0.372) 1.666 1.647 ( 0.334 -1.003 -1.245) 1.634 1.647 ( 0.334 1.003 -1.245) 1.634 1.675 ( -0.032 -3.109 -0.242) 3.119 1.675 ( -0.032 3.109 -0.242) 3.119 1.789 ( 0.938 -0.617 -1.938) 2.240 1.789 ( 0.938 0.617 -1.938) 2.240 1.859 ( -0.011 -3.295 0.205) 3.301 1.859 ( -0.011 3.295 0.205) 3.301 1.911 ( 0.508 -0.094 0.900) 1.037 1.911 ( 0.508 0.094 0.900) 1.037 1.952 ( -0.748 -2.247 1.135) 2.626 1.952 ( -0.748 2.247 1.135) 2.626 2.053 ( -3.038 -0.376 3.509) 4.657 2.053 ( -3.038 0.376 3.509) 4.657 2.095 ( -0.681 -0.502 -2.315) 2.465 2.095 ( -0.681 0.502 -2.315) 2.465 2.167 ( -0.042 -1.379 -2.562) 2.910 2.167 ( -0.042 1.379 -2.562) 2.910 2.250 ( 0.301 -2.339 -1.498) 2.794 2.250 ( 0.301 2.339 -1.498) 2.794 2.282 ( 0.208 -1.138 1.102) 1.598 2.282 ( 0.208 1.138 1.102) 1.598 2.344 ( 3.570 -1.094 0.977) 3.860 2.344 ( 3.570 1.094 0.977) 3.860 2.406 ( -1.181 -2.142 0.442) 2.485 2.406 ( -1.181 2.142 0.442) 2.485 2.504 ( -0.458 -0.734 -0.947) 1.283 2.504 ( -0.458 0.734 -0.947) 1.283 2.547 ( -0.618 -0.285 0.559) 0.881 2.547 ( -0.618 0.285 0.559) 0.881 2.601 ( 1.365 -2.240 0.482) 2.668 2.601 ( 1.365 2.240 0.482) 2.668 2.647 ( 0.118 -1.707 -0.649) 1.830 2.647 ( 0.118 1.707 -0.649) 1.830 2.708 ( 2.018 -0.795 0.828) 2.322 2.708 ( 2.018 0.795 0.828) 2.322 2.838 ( -1.416 -1.361 -0.528) 2.034 2.838 ( -1.416 1.361 -0.528) 2.034 2.882 ( 0.440 -1.645 -0.613) 1.810 2.882 ( 0.440 1.645 -0.613) 1.810 2.974 ( -1.047 -1.351 0.109) 1.713 2.974 ( -1.047 1.351 0.109) 1.713 3.011 ( 0.117 -1.807 0.820) 1.987 3.011 ( 0.117 1.807 0.820) 1.987 3.028 ( -1.029 -1.669 1.463) 2.446 3.028 ( -1.029 1.669 1.463) 2.446 3.103 ( 1.169 -1.542 -1.535) 2.470 3.103 ( 1.169 1.542 -1.535) 2.470 3.177 ( -0.496 -1.025 1.779) 2.112 3.177 ( -0.496 1.025 1.779) 2.112 3.235 ( 1.796 -0.556 -2.057) 2.787 3.235 ( 1.796 0.556 -2.057) 2.787 3.326 ( -0.610 -0.386 1.206) 1.406 3.326 ( -0.610 0.386 1.206) 1.406 3.410 ( 0.787 -1.056 -1.463) 1.968 3.410 ( 0.787 1.056 -1.463) 1.968 3.610 ( -0.556 -0.169 -0.153) 0.601 3.610 ( -0.556 0.169 -0.153) 0.601 3.686 ( -0.333 -0.369 0.151) 0.519 3.686 ( -0.333 0.369 0.151) 0.519 3.886 ( -0.100 -0.793 0.545) 0.967 3.886 ( -0.100 0.793 0.545) 0.967 3.998 ( 0.420 -0.313 0.110) 0.535 3.998 ( 0.420 0.313 0.110) 0.535 4.092 ( -0.092 -0.275 -0.332) 0.441 4.092 ( -0.092 0.275 -0.332) 0.441 4.151 ( 0.017 -0.507 0.005) 0.507 4.151 ( 0.017 0.507 0.005) 0.507 4.174 ( 0.200 -0.304 0.088) 0.374 4.174 ( 0.200 0.304 0.088) 0.374 4.340 ( 0.348 -0.262 -0.123) 0.453 4.340 ( 0.348 0.262 -0.123) 0.453 4.469 ( -0.215 -0.074 0.056) 0.234 4.469 ( -0.215 0.074 0.056) 0.234 4.586 ( 0.065 -0.043 -0.007) 0.078 4.586 ( 0.065 0.043 -0.007) 0.078 5.820 ( -2.108 -0.476 3.190) 3.853 5.820 ( -2.108 0.476 3.190) 3.853 5.905 ( 2.730 -1.095 -3.669) 4.703 5.905 ( 2.730 1.095 -3.669) 4.703 6.264 ( -0.581 -0.405 0.770) 1.046 6.264 ( -0.581 0.405 0.770) 1.046 6.328 ( -0.036 -0.411 -0.584) 0.715 6.328 ( -0.036 0.411 -0.584) 0.715 6.465 ( -0.780 -0.876 0.488) 1.270 6.465 ( -0.780 0.876 0.488) 1.270 6.598 ( 0.771 -1.239 -0.115) 1.464 6.598 ( 0.771 1.239 -0.115) 1.464 6.649 ( -1.119 -0.065 1.666) 2.008 6.649 ( -1.119 0.065 1.666) 2.008 6.707 ( 1.142 -0.334 -1.551) 1.954 6.707 ( 1.142 0.334 -1.551) 1.954 7.096 ( -0.311 -0.893 0.473) 1.058 7.096 ( -0.311 0.893 0.473) 1.058 7.118 ( 0.335 -0.266 -0.503) 0.660 7.118 ( 0.335 0.266 -0.503) 0.660 7.279 ( 0.409 -0.198 0.024) 0.454 7.279 ( 0.409 0.198 0.024) 0.454 7.315 ( 0.943 -0.048 0.022) 0.945 7.315 ( 0.943 0.048 0.022) 0.945 7.470 ( -0.983 -1.086 -0.008) 1.465 7.470 ( -0.983 1.086 -0.008) 1.465 7.478 ( -0.258 -0.340 -0.007) 0.427 7.478 ( -0.258 0.340 -0.007) 0.427 7.743 ( 0.255 -0.304 0.765) 0.862 7.743 ( 0.255 0.304 0.765) 0.862 7.807 ( 0.198 -0.530 -1.341) 1.456 7.807 ( 0.198 0.530 -1.341) 1.456 7.943 ( -2.108 -0.354 0.591) 2.218 7.943 ( -2.108 0.354 0.591) 2.218 8.036 ( 1.144 -0.620 -0.153) 1.310 8.036 ( 1.144 0.620 -0.153) 1.310 ======================= Grid point 54 (30/32) ======================= q-point: ( 0.40 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -0.565 -2.410 0.430) 2.512 0.635 ( -0.565 2.410 0.430) 2.512 0.676 ( 0.402 -1.822 1.895) 2.659 0.676 ( 0.402 1.822 1.895) 2.659 0.782 ( -1.008 -4.223 -1.559) 4.613 0.782 ( -1.008 4.223 -1.559) 4.613 0.803 ( 0.552 -2.744 2.414) 3.697 0.803 ( 0.552 2.744 2.414) 3.697 0.893 ( -1.055 -2.058 -0.150) 2.318 0.893 ( -1.055 2.058 -0.150) 2.318 0.944 ( 0.194 -0.741 0.694) 1.034 0.944 ( 0.194 0.741 0.694) 1.034 1.025 ( -1.560 -1.471 -1.781) 2.788 1.025 ( -1.560 1.471 -1.781) 2.788 1.103 ( 1.029 -2.047 -1.320) 2.644 1.103 ( 1.029 2.047 -1.320) 2.644 1.167 ( 0.756 -1.438 -3.425) 3.791 1.167 ( 0.756 1.438 -3.425) 3.791 1.219 ( 1.179 -0.716 1.336) 1.920 1.219 ( 1.179 0.716 1.336) 1.920 1.246 ( 0.002 -2.341 1.244) 2.651 1.246 ( 0.002 2.341 1.244) 2.651 1.346 ( -0.130 -2.021 -0.008) 2.025 1.346 ( -0.130 2.021 -0.008) 2.025 1.366 ( 2.512 -2.346 1.630) 3.804 1.366 ( 2.512 2.346 1.630) 3.804 1.461 ( 0.171 -3.053 1.794) 3.545 1.461 ( 0.171 3.053 1.794) 3.545 1.479 ( -3.550 -1.962 1.025) 4.184 1.479 ( -3.550 1.962 1.025) 4.184 1.556 ( -0.984 -1.320 -1.656) 2.335 1.556 ( -0.984 1.320 -1.656) 2.335 1.611 ( -0.288 -2.002 -3.643) 4.167 1.611 ( -0.288 2.002 -3.643) 4.167 1.687 ( -0.187 -1.084 0.595) 1.251 1.687 ( -0.187 1.084 0.595) 1.251 1.790 ( 1.067 -1.362 0.440) 1.785 1.790 ( 1.067 1.362 0.440) 1.785 1.876 ( 0.692 -2.307 1.644) 2.916 1.876 ( 0.692 2.307 1.644) 2.916 1.925 ( -0.809 -2.290 0.401) 2.461 1.925 ( -0.809 2.290 0.401) 2.461 1.954 ( -0.612 -1.677 1.865) 2.582 1.954 ( -0.612 1.677 1.865) 2.582 2.012 ( -2.818 -0.985 -1.373) 3.286 2.012 ( -2.818 0.985 -1.373) 3.286 2.078 ( 1.385 -0.916 -2.039) 2.630 2.078 ( 1.385 0.916 -2.039) 2.630 2.154 ( 0.008 -2.179 0.079) 2.180 2.154 ( 0.008 2.179 0.079) 2.180 2.249 ( 1.491 -0.996 -0.639) 1.903 2.249 ( 1.491 0.996 -0.639) 1.903 2.291 ( -0.423 -1.421 0.472) 1.556 2.291 ( -0.423 1.421 0.472) 1.556 2.375 ( -0.685 -2.003 -0.743) 2.244 2.375 ( -0.685 2.003 -0.743) 2.244 2.420 ( 1.467 -0.927 2.166) 2.775 2.420 ( 1.467 0.927 2.166) 2.775 2.496 ( -0.225 -0.665 0.173) 0.723 2.496 ( -0.225 0.665 0.173) 0.723 2.538 ( -0.146 -1.055 -0.397) 1.137 2.538 ( -0.146 1.055 -0.397) 1.137 2.614 ( -0.710 -1.769 0.777) 2.058 2.614 ( -0.710 1.769 0.777) 2.058 2.640 ( 0.632 -1.402 -2.254) 2.729 2.640 ( 0.632 1.402 -2.254) 2.729 2.754 ( 1.216 -0.412 1.458) 1.943 2.754 ( 1.216 0.412 1.458) 1.943 2.819 ( -0.118 -1.588 0.637) 1.715 2.819 ( -0.118 1.588 0.637) 1.715 2.874 ( 0.215 -0.905 -1.474) 1.743 2.874 ( 0.215 0.905 -1.474) 1.743 2.964 ( -0.818 -1.558 0.761) 1.917 2.964 ( -0.818 1.558 0.761) 1.917 3.016 ( -0.649 -1.620 0.549) 1.830 3.016 ( -0.649 1.620 0.549) 1.830 3.035 ( -0.464 -1.800 1.431) 2.346 3.035 ( -0.464 1.800 1.431) 2.346 3.095 ( 0.742 -0.845 -1.831) 2.149 3.095 ( 0.742 0.845 -1.831) 2.149 3.194 ( -0.341 -1.069 1.474) 1.852 3.194 ( -0.341 1.069 1.474) 1.852 3.233 ( 1.098 -1.165 -1.849) 2.446 3.233 ( 1.098 1.165 -1.849) 2.446 3.341 ( -0.473 -0.400 2.265) 2.348 3.341 ( -0.473 0.400 2.265) 2.348 3.406 ( 1.216 -1.177 -1.755) 2.438 3.406 ( 1.216 1.177 -1.755) 2.438 3.598 ( -0.342 -0.379 -0.244) 0.565 3.598 ( -0.342 0.379 -0.244) 0.565 3.677 ( -0.426 -0.407 -0.446) 0.739 3.677 ( -0.426 0.407 -0.446) 0.739 3.891 ( -0.177 -0.568 0.497) 0.775 3.891 ( -0.177 0.568 0.497) 0.775 4.006 ( 0.128 -0.222 0.289) 0.386 4.006 ( 0.128 0.222 0.289) 0.386 4.090 ( 0.246 -0.398 -0.126) 0.484 4.090 ( 0.246 0.398 -0.126) 0.484 4.150 ( -0.005 -0.486 -0.215) 0.532 4.150 ( -0.005 0.486 -0.215) 0.532 4.174 ( -0.085 -0.075 -0.313) 0.333 4.174 ( -0.085 0.075 -0.313) 0.333 4.344 ( 0.247 -0.316 -0.211) 0.453 4.344 ( 0.247 0.316 -0.211) 0.453 4.468 ( -0.126 -0.114 0.251) 0.303 4.468 ( -0.126 0.114 0.251) 0.303 4.587 ( 0.038 -0.084 -0.040) 0.101 4.587 ( 0.038 0.084 -0.040) 0.101 5.824 ( -2.312 -0.667 3.143) 3.958 5.824 ( -2.312 0.667 3.143) 3.958 5.906 ( 2.860 -1.353 -3.527) 4.738 5.906 ( 2.860 1.353 -3.527) 4.738 6.262 ( -0.639 -0.225 0.515) 0.851 6.262 ( -0.639 0.225 0.515) 0.851 6.323 ( 0.158 -0.305 -0.307) 0.461 6.323 ( 0.158 0.305 -0.307) 0.461 6.459 ( -0.486 -0.743 0.320) 0.944 6.459 ( -0.486 0.743 0.320) 0.944 6.607 ( 0.332 -1.173 -0.142) 1.228 6.607 ( 0.332 1.173 -0.142) 1.228 6.653 ( -1.217 -0.128 1.926) 2.282 6.653 ( -1.217 0.128 1.926) 2.282 6.706 ( 1.228 -0.408 -1.689) 2.128 6.706 ( 1.228 0.408 -1.689) 2.128 7.096 ( -0.379 -1.022 0.536) 1.215 7.096 ( -0.379 1.022 0.536) 1.215 7.115 ( 0.372 -0.217 -0.736) 0.853 7.115 ( 0.372 0.217 -0.736) 0.853 7.286 ( 0.356 -0.340 -0.122) 0.508 7.286 ( 0.356 0.340 -0.122) 0.508 7.329 ( 0.540 -0.125 0.007) 0.555 7.329 ( 0.540 0.125 0.007) 0.555 7.457 ( -0.441 -1.267 0.217) 1.359 7.457 ( -0.441 1.267 0.217) 1.359 7.476 ( -0.263 -0.405 0.301) 0.569 7.476 ( -0.263 0.405 0.301) 0.569 7.750 ( -0.446 -0.480 0.059) 0.658 7.750 ( -0.446 0.480 0.059) 0.658 7.800 ( 0.884 -0.615 -0.836) 1.363 7.800 ( 0.884 0.615 -0.836) 1.363 7.919 ( -1.265 -0.351 0.367) 1.363 7.919 ( -1.265 0.351 0.367) 1.363 8.049 ( 0.461 -0.372 -0.055) 0.595 8.049 ( 0.461 0.372 -0.055) 0.595 ======================= Grid point 56 (31/32) ======================= q-point: (-0.40 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -1.398 -1.440 1.333) 2.409 0.632 ( -1.398 1.440 1.333) 2.409 0.718 ( 0.192 -2.958 -0.331) 2.983 0.718 ( 0.192 2.958 -0.331) 2.983 0.739 ( 0.559 -1.656 -0.025) 1.748 0.739 ( 0.559 1.656 -0.025) 1.748 0.859 ( 1.845 -4.236 1.145) 4.761 0.859 ( 1.845 4.236 1.145) 4.761 0.883 ( 2.038 -1.574 -1.136) 2.815 0.883 ( 2.038 1.574 -1.136) 2.815 0.969 ( 0.492 -2.735 0.467) 2.818 0.969 ( 0.492 2.736 0.467) 2.818 0.991 ( 0.978 -1.704 -1.143) 2.273 0.991 ( 0.978 1.704 -1.143) 2.273 1.088 ( -1.394 -3.978 -0.256) 4.223 1.088 ( -1.394 3.978 -0.256) 4.223 1.146 ( 0.994 -2.051 -1.705) 2.847 1.146 ( 0.994 2.051 -1.705) 2.847 1.220 ( -1.224 -1.201 0.377) 1.755 1.220 ( -1.224 1.201 0.377) 1.755 1.273 ( 0.633 -1.706 -0.405) 1.864 1.273 ( 0.633 1.706 -0.405) 1.864 1.339 ( -0.165 -1.222 0.177) 1.246 1.339 ( -0.165 1.222 0.177) 1.246 1.393 ( -3.363 -1.673 2.340) 4.425 1.393 ( -3.363 1.673 2.340) 4.425 1.447 ( -1.339 -2.032 1.191) 2.709 1.447 ( -1.339 2.032 1.191) 2.709 1.509 ( 3.088 -2.331 0.744) 3.940 1.509 ( 3.088 2.331 0.744) 3.940 1.533 ( 1.193 -1.525 -2.404) 3.087 1.533 ( 1.193 1.525 -2.404) 3.087 1.561 ( -1.175 -1.170 -0.541) 1.744 1.561 ( -1.175 1.170 -0.541) 1.744 1.692 ( 1.236 -0.974 -0.528) 1.660 1.692 ( 1.236 0.974 -0.528) 1.660 1.822 ( 0.035 -1.099 0.768) 1.342 1.822 ( 0.035 1.099 0.768) 1.342 1.881 ( -2.443 -2.268 -0.019) 3.334 1.881 ( -2.443 2.268 -0.019) 3.334 1.916 ( 0.584 -2.169 1.379) 2.636 1.916 ( 0.584 2.169 1.379) 2.636 1.967 ( -0.304 -1.670 -1.402) 2.202 1.967 ( -0.304 1.670 -1.402) 2.202 1.983 ( 0.525 -1.371 2.701) 3.074 1.983 ( 0.525 1.371 2.701) 3.074 2.077 ( 2.647 -1.670 -3.426) 4.640 2.077 ( 2.647 1.670 -3.426) 4.640 2.157 ( -0.163 -2.309 0.464) 2.361 2.157 ( -0.163 2.309 0.464) 2.361 2.268 ( -0.336 -0.468 0.438) 0.724 2.268 ( -0.336 0.468 0.438) 0.724 2.296 ( 1.045 -0.863 0.975) 1.669 2.296 ( 1.045 0.863 0.975) 1.669 2.344 ( -0.601 -0.762 -2.192) 2.397 2.344 ( -0.601 0.762 -2.192) 2.397 2.452 ( -1.839 -0.072 1.625) 2.455 2.452 ( -1.839 0.072 1.625) 2.455 2.483 ( 0.143 -0.766 -0.406) 0.879 2.483 ( 0.143 0.766 -0.406) 0.879 2.551 ( -0.143 -1.516 1.894) 2.430 2.551 ( -0.143 1.516 1.894) 2.430 2.598 ( -0.463 -0.280 -1.979) 2.051 2.598 ( -0.463 0.280 -1.979) 2.051 2.626 ( 0.578 -1.473 -0.121) 1.587 2.626 ( 0.578 1.473 -0.121) 1.587 2.765 ( -1.108 -0.456 0.774) 1.426 2.765 ( -1.108 0.456 0.774) 1.426 2.845 ( 0.476 -1.406 0.182) 1.496 2.845 ( 0.476 1.406 0.182) 1.496 2.860 ( 1.478 -0.650 -1.544) 2.234 2.860 ( 1.478 0.650 -1.544) 2.234 2.963 ( -0.772 -0.937 1.184) 1.696 2.963 ( -0.772 0.937 1.184) 1.696 3.010 ( -0.597 -0.984 0.645) 1.319 3.010 ( -0.597 0.984 0.645) 1.319 3.042 ( -0.702 -1.425 0.870) 1.811 3.042 ( -0.702 1.425 0.870) 1.811 3.087 ( 0.602 -0.860 -1.221) 1.610 3.087 ( 0.602 0.860 -1.221) 1.610 3.194 ( -1.066 -0.938 0.566) 1.528 3.194 ( -1.066 0.938 0.566) 1.528 3.233 ( 0.860 -1.485 -0.800) 1.894 3.233 ( 0.860 1.485 -0.800) 1.894 3.355 ( -1.073 -0.475 1.803) 2.151 3.355 ( -1.073 0.475 1.803) 2.151 3.406 ( 1.871 -0.688 -2.361) 3.090 3.406 ( 1.871 0.688 -2.361) 3.090 3.595 ( 0.072 -0.276 0.010) 0.285 3.595 ( 0.072 0.276 0.010) 0.285 3.669 ( 0.132 -0.208 -0.085) 0.260 3.669 ( 0.132 0.208 -0.085) 0.260 3.891 ( -0.539 -0.646 0.487) 0.972 3.891 ( -0.539 0.646 0.487) 0.972 4.008 ( -0.264 -0.492 0.218) 0.600 4.008 ( -0.264 0.492 0.218) 0.600 4.093 ( 0.196 -0.411 -0.256) 0.523 4.093 ( 0.196 0.411 -0.256) 0.523 4.146 ( -0.140 -0.301 -0.153) 0.366 4.146 ( -0.140 0.301 -0.153) 0.366 4.169 ( -0.096 -0.219 0.029) 0.240 4.169 ( -0.096 0.219 0.029) 0.240 4.342 ( -0.132 -0.022 -0.137) 0.192 4.342 ( -0.132 0.022 -0.137) 0.192 4.470 ( 0.107 -0.032 0.114) 0.160 4.470 ( 0.107 0.032 0.114) 0.160 4.587 ( -0.003 -0.040 -0.026) 0.048 4.587 ( -0.003 0.040 -0.026) 0.048 5.822 ( -2.582 -0.599 3.072) 4.058 5.822 ( -2.582 0.599 3.072) 4.058 5.910 ( 2.874 -1.058 -3.549) 4.688 5.910 ( 2.874 1.058 -3.549) 4.688 6.258 ( -0.605 -0.348 0.657) 0.958 6.258 ( -0.605 0.348 0.657) 0.958 6.326 ( 0.645 -0.359 -0.404) 0.842 6.326 ( 0.645 0.359 -0.404) 0.842 6.457 ( -0.279 -0.435 0.410) 0.659 6.457 ( -0.279 0.435 0.410) 0.659 6.607 ( 0.010 -0.468 -0.174) 0.499 6.607 ( 0.010 0.468 -0.174) 0.499 6.655 ( -1.443 -0.177 1.920) 2.408 6.655 ( -1.443 0.177 1.920) 2.408 6.705 ( 1.295 -0.491 -1.742) 2.226 6.705 ( 1.295 0.491 -1.742) 2.226 7.097 ( -0.435 -0.686 0.652) 1.041 7.097 ( -0.435 0.686 0.652) 1.041 7.112 ( 0.379 -0.629 -0.729) 1.035 7.112 ( 0.379 0.629 -0.729) 1.035 7.284 ( -0.465 -0.174 -0.005) 0.497 7.284 ( -0.465 0.174 -0.005) 0.497 7.329 ( -0.549 -0.144 0.007) 0.567 7.329 ( -0.549 0.144 0.007) 0.567 7.459 ( 0.256 -0.611 0.071) 0.666 7.459 ( 0.256 0.611 0.071) 0.666 7.481 ( 0.566 -0.579 0.096) 0.815 7.481 ( 0.566 0.579 0.096) 0.815 7.738 ( -0.973 -0.667 0.454) 1.264 7.738 ( -0.973 0.667 0.454) 1.264 7.812 ( 1.815 -0.131 -1.282) 2.226 7.812 ( 1.815 0.131 -1.282) 2.226 7.914 ( -0.153 -0.236 0.669) 0.726 7.914 ( -0.153 0.236 0.669) 0.726 8.049 ( -0.221 -0.215 -0.088) 0.321 8.049 ( -0.221 0.215 -0.088) 0.321 ======================= Grid point 58 (32/32) ======================= q-point: (-0.20 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -1.260 -2.328 1.021) 2.837 0.622 ( -1.260 2.328 1.021) 2.837 0.672 ( -1.734 -3.974 -0.661) 4.386 0.672 ( -1.734 3.974 -0.661) 4.386 0.798 ( 2.327 -3.339 -0.191) 4.075 0.798 ( 2.327 3.339 -0.191) 4.075 0.860 ( 2.586 -3.258 -2.991) 5.123 0.860 ( 2.586 3.258 -2.991) 5.123 0.922 ( 1.890 -3.523 -1.485) 4.265 0.922 ( 1.890 3.523 -1.485) 4.265 0.998 ( 2.801 -3.113 0.633) 4.235 0.998 ( 2.801 3.113 0.633) 4.235 1.019 ( 2.204 -1.490 0.391) 2.689 1.019 ( 2.204 1.490 0.391) 2.689 1.082 ( 0.557 -2.580 0.952) 2.806 1.082 ( 0.557 2.580 0.952) 2.806 1.128 ( -2.786 -2.848 -0.011) 3.984 1.128 ( -2.786 2.848 -0.011) 3.984 1.194 ( -2.043 -1.246 -0.039) 2.393 1.194 ( -2.043 1.246 -0.039) 2.393 1.257 ( -0.639 -2.231 -1.908) 3.004 1.257 ( -0.639 2.231 -1.908) 3.004 1.313 ( -2.111 -2.808 0.160) 3.516 1.313 ( -2.111 2.808 0.160) 3.516 1.382 ( 0.347 -0.386 -0.397) 0.653 1.382 ( 0.347 0.386 -0.397) 0.653 1.434 ( -2.841 -0.949 1.914) 3.554 1.434 ( -2.841 0.949 1.914) 3.554 1.524 ( 1.282 -1.677 0.220) 2.123 1.524 ( 1.282 1.677 0.220) 2.123 1.566 ( 0.096 -2.641 1.797) 3.196 1.566 ( 0.096 2.641 1.797) 3.196 1.583 ( 2.446 -0.930 1.345) 2.942 1.583 ( 2.446 0.930 1.345) 2.942 1.710 ( 1.389 -0.967 -0.607) 1.799 1.710 ( 1.389 0.967 -0.607) 1.799 1.795 ( -0.064 -1.032 -2.081) 2.324 1.795 ( -0.064 1.032 -2.081) 2.324 1.857 ( -1.160 -1.819 0.036) 2.158 1.857 ( -1.160 1.819 0.036) 2.158 1.939 ( -0.017 -0.912 -0.600) 1.092 1.939 ( -0.017 0.912 -0.600) 1.092 1.954 ( -0.358 -2.388 0.915) 2.582 1.954 ( -0.358 2.388 0.915) 2.582 2.018 ( -0.859 -1.264 2.740) 3.138 2.018 ( -0.859 1.264 2.740) 3.138 2.097 ( 4.082 -1.556 -1.695) 4.686 2.097 ( 4.082 1.556 -1.695) 4.686 2.169 ( 1.186 -2.061 0.501) 2.430 2.169 ( 1.186 2.061 0.501) 2.430 2.255 ( 0.070 -0.670 -1.325) 1.487 2.255 ( 0.070 0.670 -1.325) 1.487 2.295 ( -0.444 -0.828 -2.492) 2.663 2.295 ( -0.444 0.828 -2.492) 2.663 2.341 ( -1.190 -0.789 2.913) 3.244 2.341 ( -1.190 0.789 2.913) 3.244 2.407 ( -1.721 -1.208 -1.309) 2.477 2.407 ( -1.721 1.208 -1.309) 2.477 2.504 ( 0.289 -0.838 1.268) 1.547 2.504 ( 0.289 0.838 1.268) 1.547 2.541 ( -0.728 -0.944 -0.341) 1.240 2.541 ( -0.728 0.944 -0.341) 1.240 2.596 ( -0.081 -0.769 0.643) 1.006 2.596 ( -0.081 0.769 0.643) 1.006 2.637 ( 0.577 -0.216 0.017) 0.616 2.637 ( 0.577 0.216 0.017) 0.616 2.738 ( -2.518 -0.689 -0.500) 2.658 2.738 ( -2.518 0.689 -0.500) 2.658 2.841 ( 1.450 -0.749 -1.275) 2.071 2.841 ( 1.450 0.749 -1.275) 2.071 2.879 ( 1.004 -0.902 -0.291) 1.381 2.879 ( 1.004 0.902 -0.291) 1.381 2.970 ( -0.297 -0.928 1.303) 1.628 2.970 ( -0.297 0.928 1.303) 1.628 3.015 ( -0.697 -2.529 1.212) 2.890 3.015 ( -0.697 2.529 1.212) 2.890 3.032 ( -0.642 -1.000 0.097) 1.192 3.032 ( -0.642 1.000 0.097) 1.192 3.084 ( 0.439 -1.033 -0.737) 1.342 3.084 ( 0.439 1.033 -0.737) 1.342 3.183 ( -1.191 -0.454 0.814) 1.512 3.183 ( -1.191 0.454 0.814) 1.512 3.233 ( 0.643 -1.294 -1.165) 1.856 3.233 ( 0.643 1.294 -1.165) 1.856 3.349 ( -1.157 -0.411 0.396) 1.290 3.349 ( -1.157 0.411 0.396) 1.290 3.409 ( 1.816 -0.445 -2.103) 2.814 3.409 ( 1.816 0.445 -2.103) 2.814 3.601 ( 0.270 -0.053 0.482) 0.555 3.601 ( 0.270 0.053 0.482) 0.555 3.678 ( 0.365 -0.137 0.509) 0.642 3.678 ( 0.365 0.137 0.509) 0.642 3.887 ( -0.653 -0.824 0.497) 1.163 3.887 ( -0.653 0.824 0.497) 1.163 4.003 ( -0.437 -0.921 -0.125) 1.027 4.003 ( -0.437 0.921 -0.125) 1.027 4.090 ( 0.158 -0.814 -0.283) 0.877 4.090 ( 0.158 0.814 -0.283) 0.877 4.145 ( -0.108 -0.737 0.355) 0.825 4.145 ( -0.108 0.737 0.355) 0.825 4.171 ( -0.088 -0.208 0.254) 0.340 4.171 ( -0.088 0.208 0.254) 0.340 4.338 ( -0.231 -0.222 0.012) 0.320 4.338 ( -0.231 0.222 0.012) 0.320 4.473 ( 0.141 -0.077 -0.126) 0.204 4.473 ( 0.141 0.077 -0.126) 0.204 4.587 ( -0.012 -0.174 -0.015) 0.175 4.587 ( -0.012 0.174 -0.015) 0.175 5.817 ( -2.553 -0.311 3.064) 4.000 5.817 ( -2.553 0.311 3.064) 4.000 5.911 ( 2.739 -0.494 -3.715) 4.642 5.911 ( 2.739 0.494 -3.715) 4.642 6.259 ( -0.554 -0.513 0.935) 1.202 6.259 ( -0.554 0.513 0.935) 1.202 6.331 ( 0.818 -0.761 -0.652) 1.294 6.331 ( 0.818 0.761 -0.652) 1.294 6.460 ( -0.167 -0.167 0.715) 0.753 6.460 ( -0.167 0.167 0.715) 0.753 6.603 ( -0.202 -0.413 -0.358) 0.583 6.603 ( -0.202 0.413 -0.358) 0.583 6.653 ( -1.439 -0.194 1.629) 2.182 6.653 ( -1.439 0.194 1.629) 2.182 6.705 ( 1.244 -0.521 -1.620) 2.108 6.705 ( 1.244 0.521 -1.620) 2.108 7.097 ( -0.528 -0.206 0.623) 0.842 7.097 ( -0.528 0.206 0.623) 0.842 7.112 ( 0.480 -0.752 -0.435) 0.992 7.112 ( 0.480 0.752 -0.435) 0.992 7.276 ( -0.454 -0.258 0.165) 0.548 7.276 ( -0.454 0.258 0.165) 0.548 7.316 ( -0.960 -0.246 0.014) 0.991 7.316 ( -0.960 0.246 0.014) 0.991 7.466 ( 0.500 -0.491 0.086) 0.706 7.466 ( 0.500 0.491 0.086) 0.706 7.489 ( 0.572 -1.176 -0.456) 1.385 7.489 ( 0.572 1.176 -0.456) 1.385 7.734 ( -0.785 -0.928 1.010) 1.580 7.734 ( -0.785 0.928 1.010) 1.580 7.820 ( 1.592 -0.596 -1.906) 2.554 7.820 ( 1.592 0.596 -1.906) 2.554 7.930 ( 0.549 -0.387 1.367) 1.523 7.930 ( 0.549 0.387 1.367) 1.523 8.040 ( -0.571 -0.470 -0.333) 0.811 8.040 ( -0.571 0.470 -0.333) 0.811 =================== 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 3/12960 10.0 2.381 3.553 2.814 0.000 0.212 0.000 3/12960 20.0 0.867 1.172 0.957 0.000 0.002 0.000 3/12960 30.0 0.529 0.685 0.577 0.000 -0.018 0.000 3/12960 40.0 0.383 0.485 0.418 0.000 -0.022 0.000 3/12960 50.0 0.302 0.377 0.331 0.000 -0.022 0.000 3/12960 60.0 0.251 0.309 0.276 0.000 -0.021 0.000 3/12960 70.0 0.217 0.263 0.238 0.000 -0.020 0.000 3/12960 80.0 0.191 0.229 0.210 0.000 -0.019 0.000 3/12960 90.0 0.171 0.204 0.189 0.000 -0.019 0.000 3/12960 100.0 0.156 0.184 0.172 0.000 -0.018 0.000 3/12960 110.0 0.143 0.167 0.158 0.000 -0.017 0.000 3/12960 120.0 0.132 0.154 0.146 0.000 -0.016 0.000 3/12960 130.0 0.123 0.142 0.136 0.000 -0.016 0.000 3/12960 140.0 0.115 0.132 0.127 0.000 -0.015 0.000 3/12960 150.0 0.108 0.124 0.120 0.000 -0.014 0.000 3/12960 160.0 0.102 0.116 0.113 0.000 -0.014 0.000 3/12960 170.0 0.097 0.109 0.107 0.000 -0.013 0.000 3/12960 180.0 0.092 0.104 0.102 0.000 -0.013 0.000 3/12960 190.0 0.088 0.098 0.097 0.000 -0.012 0.000 3/12960 200.0 0.084 0.094 0.092 0.000 -0.012 0.000 3/12960 210.0 0.080 0.089 0.088 0.000 -0.012 0.000 3/12960 220.0 0.077 0.085 0.085 0.000 -0.011 0.000 3/12960 230.0 0.074 0.082 0.081 0.000 -0.011 0.000 3/12960 240.0 0.071 0.078 0.078 0.000 -0.011 0.000 3/12960 250.0 0.068 0.075 0.075 0.000 -0.010 0.000 3/12960 260.0 0.066 0.073 0.073 0.000 -0.010 0.000 3/12960 270.0 0.063 0.070 0.070 0.000 -0.010 0.000 3/12960 280.0 0.061 0.068 0.068 0.000 -0.009 0.000 3/12960 290.0 0.059 0.065 0.066 0.000 -0.009 0.000 3/12960 300.0 0.057 0.063 0.063 0.000 -0.009 0.000 3/12960 310.0 0.056 0.061 0.062 0.000 -0.009 0.000 3/12960 320.0 0.054 0.059 0.060 0.000 -0.008 0.000 3/12960 330.0 0.053 0.058 0.058 0.000 -0.008 0.000 3/12960 340.0 0.051 0.056 0.056 0.000 -0.008 0.000 3/12960 350.0 0.050 0.054 0.055 0.000 -0.008 0.000 3/12960 360.0 0.048 0.053 0.053 0.000 -0.008 0.000 3/12960 370.0 0.047 0.051 0.052 0.000 -0.007 0.000 3/12960 380.0 0.046 0.050 0.051 0.000 -0.007 0.000 3/12960 390.0 0.045 0.049 0.050 0.000 -0.007 0.000 3/12960 400.0 0.044 0.048 0.048 0.000 -0.007 0.000 3/12960 410.0 0.043 0.047 0.047 0.000 -0.007 0.000 3/12960 420.0 0.042 0.046 0.046 0.000 -0.007 0.000 3/12960 430.0 0.041 0.044 0.045 0.000 -0.007 0.000 3/12960 440.0 0.040 0.043 0.044 0.000 -0.006 0.000 3/12960 450.0 0.039 0.043 0.043 0.000 -0.006 0.000 3/12960 460.0 0.038 0.042 0.042 0.000 -0.006 0.000 3/12960 470.0 0.038 0.041 0.042 0.000 -0.006 0.000 3/12960 480.0 0.037 0.040 0.041 0.000 -0.006 0.000 3/12960 490.0 0.036 0.039 0.040 0.000 -0.006 0.000 3/12960 500.0 0.035 0.038 0.039 0.000 -0.006 0.000 3/12960 510.0 0.035 0.038 0.038 0.000 -0.006 0.000 3/12960 520.0 0.034 0.037 0.038 0.000 -0.006 0.000 3/12960 530.0 0.034 0.036 0.037 0.000 -0.005 0.000 3/12960 540.0 0.033 0.036 0.036 0.000 -0.005 0.000 3/12960 550.0 0.032 0.035 0.036 0.000 -0.005 0.000 3/12960 560.0 0.032 0.034 0.035 0.000 -0.005 0.000 3/12960 570.0 0.031 0.034 0.034 0.000 -0.005 0.000 3/12960 580.0 0.031 0.033 0.034 0.000 -0.005 0.000 3/12960 590.0 0.030 0.033 0.033 0.000 -0.005 0.000 3/12960 600.0 0.030 0.032 0.033 0.000 -0.005 0.000 3/12960 610.0 0.029 0.032 0.032 0.000 -0.005 0.000 3/12960 620.0 0.029 0.031 0.032 0.000 -0.005 0.000 3/12960 630.0 0.028 0.031 0.031 0.000 -0.005 0.000 3/12960 640.0 0.028 0.030 0.031 0.000 -0.005 0.000 3/12960 650.0 0.028 0.030 0.030 0.000 -0.005 0.000 3/12960 660.0 0.027 0.029 0.030 0.000 -0.004 0.000 3/12960 670.0 0.027 0.029 0.030 0.000 -0.004 0.000 3/12960 680.0 0.026 0.028 0.029 0.000 -0.004 0.000 3/12960 690.0 0.026 0.028 0.029 0.000 -0.004 0.000 3/12960 700.0 0.026 0.028 0.028 0.000 -0.004 0.000 3/12960 710.0 0.025 0.027 0.028 0.000 -0.004 0.000 3/12960 720.0 0.025 0.027 0.028 0.000 -0.004 0.000 3/12960 730.0 0.025 0.026 0.027 0.000 -0.004 0.000 3/12960 740.0 0.024 0.026 0.027 0.000 -0.004 0.000 3/12960 750.0 0.024 0.026 0.026 0.000 -0.004 0.000 3/12960 760.0 0.024 0.025 0.026 0.000 -0.004 0.000 3/12960 770.0 0.023 0.025 0.026 0.000 -0.004 0.000 3/12960 780.0 0.023 0.025 0.025 0.000 -0.004 0.000 3/12960 790.0 0.023 0.024 0.025 0.000 -0.004 0.000 3/12960 800.0 0.023 0.024 0.025 0.000 -0.004 0.000 3/12960 810.0 0.022 0.024 0.025 0.000 -0.004 0.000 3/12960 820.0 0.022 0.024 0.024 0.000 -0.004 0.000 3/12960 830.0 0.022 0.023 0.024 0.000 -0.004 0.000 3/12960 840.0 0.021 0.023 0.024 0.000 -0.004 0.000 3/12960 850.0 0.021 0.023 0.023 0.000 -0.004 0.000 3/12960 860.0 0.021 0.023 0.023 0.000 -0.004 0.000 3/12960 870.0 0.021 0.022 0.023 0.000 -0.003 0.000 3/12960 880.0 0.021 0.022 0.023 0.000 -0.003 0.000 3/12960 890.0 0.020 0.022 0.022 0.000 -0.003 0.000 3/12960 900.0 0.020 0.022 0.022 0.000 -0.003 0.000 3/12960 910.0 0.020 0.021 0.022 0.000 -0.003 0.000 3/12960 920.0 0.020 0.021 0.022 0.000 -0.003 0.000 3/12960 930.0 0.019 0.021 0.021 0.000 -0.003 0.000 3/12960 940.0 0.019 0.021 0.021 0.000 -0.003 0.000 3/12960 950.0 0.019 0.020 0.021 0.000 -0.003 0.000 3/12960 960.0 0.019 0.020 0.021 0.000 -0.003 0.000 3/12960 970.0 0.019 0.020 0.021 0.000 -0.003 0.000 3/12960 980.0 0.018 0.020 0.020 0.000 -0.003 0.000 3/12960 990.0 0.018 0.020 0.020 0.000 -0.003 0.000 3/12960 1000.0 0.018 0.019 0.020 0.000 -0.003 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m563.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:34:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|