----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:20:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.474657859999999 4.474657859999999 13.399759205000001 b 4.474657859999999 -4.474657859999999 13.399759205000001 c 4.474657859999999 4.474657859999999 -13.399759205000001 Atomic positions (fractional): *1 La 0.71658007651083 0.59496136140550 0.39120901867513 138.905 *2 La 0.41641393168942 0.91641393168942 0.50000000000000 138.905 *3 La 0.75561949362422 0.12500000000000 0.13061949362422 138.905 4 La 0.33358606831058 0.33358606831058 0.00000000000000 138.905 5 La 0.54624765726964 0.65503863859450 0.62161871510534 138.905 6 La 0.99438050637578 0.62500000000000 0.86938050637578 138.905 7 La 0.03341992348917 0.92462894216430 0.37838128489466 138.905 8 La 0.07537105783570 0.45375234273036 0.10879098132487 138.905 9 La 0.87500000000000 0.00561949362422 0.63061949362422 138.905 10 La 0.66641393168942 0.66641393168942 0.00000000000000 138.905 11 La 0.37500000000000 0.24438050637578 0.36938050637578 138.905 12 La 0.34496136140550 0.96658007651083 0.89120901867513 138.905 13 La 0.08358606831058 0.58358606831058 0.50000000000000 138.905 14 La 0.40503863859450 0.79624765726964 0.12161871510534 138.905 15 La 0.20375234273036 0.32537105783570 0.60879098132487 138.905 16 La 0.67462894216430 0.28341992348917 0.87838128489466 138.905 *17 Se 0.07551869713765 0.97184422443966 0.25321338131047 78.960 *18 Se 0.50779670867893 0.26006933450484 0.90299007171149 78.960 19 Se 0.35707926279335 0.60480663696744 0.09700992828851 78.960 20 Se 0.39292073720665 0.98993066549516 0.74772737417408 78.960 21 Se 0.24220329132107 0.64519336303256 0.25227262582591 78.960 22 Se 0.71863084312919 0.82230531582718 0.74678661868953 78.960 23 Se 0.03136915687081 0.27815577556034 0.60367447269799 78.960 24 Se 0.67448130286235 0.42769468417282 0.39632552730201 78.960 *25 Se 0.40465378008591 0.31500925877767 0.25060550002541 78.960 26 Se 0.84595171993950 0.59534621991409 0.91035547869176 78.960 27 Se 0.72184422443966 0.32551869713765 0.75321338131047 78.960 28 Se 0.68499074122233 0.93559624124774 0.08964452130824 78.960 29 Se 0.57230531582718 0.96863084312919 0.24678661868953 78.960 30 Se 0.35480663696744 0.60707926279335 0.59700992828851 78.960 31 Se 0.06440375875226 0.15404828006050 0.74939449997459 78.960 32 Se 0.01006933450484 0.75779670867892 0.40299007171149 78.960 33 Se 0.73993066549516 0.64292073720665 0.24772737417408 78.960 34 Se 0.17769468417282 0.92448130286235 0.89632552730202 78.960 35 Se 0.06500925877767 0.65465378008591 0.75060550002541 78.960 36 Se 0.02815577556034 0.28136915687081 0.10367447269799 78.960 37 Se 0.90404828006050 0.31440375875226 0.24939449997459 78.960 38 Se 0.39519336303256 0.49220329132107 0.75227262582591 78.960 39 Se 0.68559624124774 0.93499074122233 0.58964452130824 78.960 40 Se 0.34534621991409 0.09595171993950 0.41035547869176 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.949315719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.949315719999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.799518410000001 Atomic positions (fractional): *1 La 0.13479515178490 0.25641386689024 0.46016620962060 138.905 > 1 *2 La 0.50000000000000 0.00000000000000 0.41641393168942 138.905 > 2 *3 La 0.75000000000000 0.38061949362422 0.37500000000000 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.33358606831058 138.905 > 4 5 La 0.36520484821510 0.25641386689024 0.28983379037940 138.905 > 5 6 La 0.25000000000000 0.61938050637578 0.37500000000000 138.905 > 6 7 La 0.63479515178490 0.74358613310976 0.28983379037940 138.905 > 7 8 La 0.24358613310976 0.86520484821510 0.21016620962060 138.905 > 8 9 La 0.88061949362422 0.75000000000000 0.12500000000000 138.905 > 9 10 La 0.50000000000000 0.50000000000000 0.16641393168942 138.905 > 10 11 La 0.11938050637578 0.25000000000000 0.12500000000000 138.905 > 11 12 La 0.75641386689024 0.13479515178490 0.21016620962060 138.905 > 12 13 La 0.50000000000000 0.00000000000000 0.08358606831058 138.905 > 13 14 La 0.75641386689024 0.36520484821510 0.03983379037940 138.905 > 14 15 La 0.86520484821510 0.74358613310976 0.46016620962060 138.905 > 15 16 La 0.24358613310976 0.63479515178490 0.03983379037940 138.905 > 16 17 La 0.63479515178490 0.75641386689024 0.96016620962060 138.905 > 1 18 La 0.00000000000000 0.50000000000000 0.91641393168942 138.905 > 2 19 La 0.25000000000000 0.88061949362422 0.87500000000000 138.905 > 3 20 La 0.50000000000000 0.50000000000000 0.83358606831058 138.905 > 4 21 La 0.86520484821510 0.75641386689024 0.78983379037940 138.905 > 5 22 La 0.75000000000000 0.11938050637578 0.87500000000000 138.905 > 6 23 La 0.13479515178490 0.24358613310976 0.78983379037940 138.905 > 7 24 La 0.74358613310976 0.36520484821510 0.71016620962060 138.905 > 8 25 La 0.38061949362422 0.25000000000000 0.62500000000000 138.905 > 9 26 La 0.00000000000000 0.00000000000000 0.66641393168942 138.905 > 10 27 La 0.61938050637578 0.75000000000000 0.62500000000000 138.905 > 11 28 La 0.25641386689024 0.63479515178490 0.71016620962060 138.905 > 12 29 La 0.00000000000000 0.50000000000000 0.58358606831058 138.905 > 13 30 La 0.25641386689024 0.86520484821510 0.53983379037940 138.905 > 14 31 La 0.36520484821510 0.24358613310976 0.96016620962060 138.905 > 15 32 La 0.74358613310976 0.13479515178490 0.53983379037940 138.905 > 16 *33 Se 0.57476945430624 0.67844392700423 0.39707477013342 78.960 > 17 *34 Se 0.82763134876870 0.07535872294279 0.43243798573614 78.960 > 18 35 Se 0.17236865123130 0.92464127705721 0.43243798573614 78.960 > 19 36 Se 0.67236865123130 0.07535872294279 0.31756201426386 78.960 > 20 37 Se 0.32763134876870 0.92464127705721 0.31756201426386 78.960 > 21 38 Se 0.42523054569376 0.32155607299577 0.39707477013342 78.960 > 22 39 Se 0.92523054569376 0.67844392700423 0.35292522986658 78.960 > 23 40 Se 0.07476945430624 0.32155607299577 0.35292522986658 78.960 > 24 *41 Se 0.08048048935858 0.17012501066683 0.23452876941909 78.960 > 25 42 Se 0.32987498933317 0.58048048935858 0.26547123058091 78.960 > 26 43 Se 0.17844392700423 0.57476945430624 0.14707477013342 78.960 > 27 44 Se 0.67012501066683 0.41951951064142 0.26547123058091 78.960 > 28 45 Se 0.82155607299577 0.42523054569376 0.14707477013342 78.960 > 29 46 Se 0.42464127705721 0.17236865123130 0.18243798573614 78.960 > 30 47 Se 0.91951951064142 0.82987498933317 0.23452876941909 78.960 > 31 48 Se 0.57535872294279 0.82763134876870 0.18243798573614 78.960 > 32 49 Se 0.57535872294279 0.67236865123130 0.06756201426386 78.960 > 33 50 Se 0.82155607299577 0.07476945430624 0.10292522986658 78.960 > 34 51 Se 0.17012501066683 0.58048048935858 0.48452876941909 78.960 > 35 52 Se 0.17844392700423 0.92523054569376 0.10292522986658 78.960 > 36 53 Se 0.82987498933317 0.41951951064142 0.48452876941909 78.960 > 37 54 Se 0.42464127705721 0.32763134876870 0.06756201426386 78.960 > 38 55 Se 0.91951951064142 0.67012501066683 0.01547123058091 78.960 > 39 56 Se 0.08048048935858 0.32987498933317 0.01547123058091 78.960 > 40 57 Se 0.07476945430624 0.17844392700423 0.89707477013342 78.960 > 17 58 Se 0.32763134876870 0.57535872294279 0.93243798573614 78.960 > 18 59 Se 0.67236865123130 0.42464127705721 0.93243798573614 78.960 > 19 60 Se 0.17236865123130 0.57535872294279 0.81756201426386 78.960 > 20 61 Se 0.82763134876870 0.42464127705721 0.81756201426386 78.960 > 21 62 Se 0.92523054569376 0.82155607299577 0.89707477013342 78.960 > 22 63 Se 0.42523054569376 0.17844392700423 0.85292522986658 78.960 > 23 64 Se 0.57476945430624 0.82155607299577 0.85292522986658 78.960 > 24 65 Se 0.58048048935858 0.67012501066683 0.73452876941909 78.960 > 25 66 Se 0.82987498933317 0.08048048935858 0.76547123058091 78.960 > 26 67 Se 0.67844392700423 0.07476945430624 0.64707477013342 78.960 > 27 68 Se 0.17012501066683 0.91951951064142 0.76547123058091 78.960 > 28 69 Se 0.32155607299577 0.92523054569376 0.64707477013342 78.960 > 29 70 Se 0.92464127705721 0.67236865123130 0.68243798573614 78.960 > 30 71 Se 0.41951951064142 0.32987498933317 0.73452876941909 78.960 > 31 72 Se 0.07535872294279 0.32763134876870 0.68243798573614 78.960 > 32 73 Se 0.07535872294279 0.17236865123130 0.56756201426386 78.960 > 33 74 Se 0.32155607299577 0.57476945430624 0.60292522986658 78.960 > 34 75 Se 0.67012501066683 0.08048048935858 0.98452876941909 78.960 > 35 76 Se 0.67844392700423 0.42523054569376 0.60292522986658 78.960 > 36 77 Se 0.32987498933317 0.91951951064142 0.98452876941909 78.960 > 37 78 Se 0.92464127705721 0.82763134876870 0.56756201426386 78.960 > 38 79 Se 0.41951951064142 0.17012501066683 0.51547123058091 78.960 > 39 80 Se 0.58048048935858 0.82987498933317 0.51547123058091 78.960 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.949315719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.949315719999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.799518410000001 Atomic positions (fractional): *1 La 0.13479515178490 0.25641386689024 0.46016620962060 138.905 > 1 *2 La 0.50000000000000 0.00000000000000 0.41641393168942 138.905 > 2 *3 La 0.75000000000000 0.38061949362422 0.37500000000000 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.33358606831058 138.905 > 4 5 La 0.36520484821510 0.25641386689024 0.28983379037940 138.905 > 5 6 La 0.25000000000000 0.61938050637578 0.37500000000000 138.905 > 6 7 La 0.63479515178490 0.74358613310976 0.28983379037940 138.905 > 7 8 La 0.24358613310976 0.86520484821510 0.21016620962060 138.905 > 8 9 La 0.88061949362422 0.75000000000000 0.12500000000000 138.905 > 9 10 La 0.50000000000000 0.50000000000000 0.16641393168942 138.905 > 10 11 La 0.11938050637578 0.25000000000000 0.12500000000000 138.905 > 11 12 La 0.75641386689024 0.13479515178490 0.21016620962060 138.905 > 12 13 La 0.50000000000000 0.00000000000000 0.08358606831058 138.905 > 13 14 La 0.75641386689024 0.36520484821510 0.03983379037940 138.905 > 14 15 La 0.86520484821510 0.74358613310976 0.46016620962060 138.905 > 15 16 La 0.24358613310976 0.63479515178490 0.03983379037940 138.905 > 16 17 La 0.63479515178490 0.75641386689024 0.96016620962060 138.905 > 1 18 La 0.00000000000000 0.50000000000000 0.91641393168942 138.905 > 2 19 La 0.25000000000000 0.88061949362422 0.87500000000000 138.905 > 3 20 La 0.50000000000000 0.50000000000000 0.83358606831058 138.905 > 4 21 La 0.86520484821510 0.75641386689024 0.78983379037940 138.905 > 5 22 La 0.75000000000000 0.11938050637578 0.87500000000000 138.905 > 6 23 La 0.13479515178490 0.24358613310976 0.78983379037940 138.905 > 7 24 La 0.74358613310976 0.36520484821510 0.71016620962060 138.905 > 8 25 La 0.38061949362422 0.25000000000000 0.62500000000000 138.905 > 9 26 La 0.00000000000000 0.00000000000000 0.66641393168942 138.905 > 10 27 La 0.61938050637578 0.75000000000000 0.62500000000000 138.905 > 11 28 La 0.25641386689024 0.63479515178490 0.71016620962060 138.905 > 12 29 La 0.00000000000000 0.50000000000000 0.58358606831058 138.905 > 13 30 La 0.25641386689024 0.86520484821510 0.53983379037940 138.905 > 14 31 La 0.36520484821510 0.24358613310976 0.96016620962060 138.905 > 15 32 La 0.74358613310976 0.13479515178490 0.53983379037940 138.905 > 16 *33 Se 0.57476945430624 0.67844392700423 0.39707477013342 78.960 > 17 *34 Se 0.82763134876870 0.07535872294279 0.43243798573614 78.960 > 18 35 Se 0.17236865123130 0.92464127705721 0.43243798573614 78.960 > 19 36 Se 0.67236865123130 0.07535872294279 0.31756201426386 78.960 > 20 37 Se 0.32763134876870 0.92464127705721 0.31756201426386 78.960 > 21 38 Se 0.42523054569376 0.32155607299577 0.39707477013342 78.960 > 22 39 Se 0.92523054569376 0.67844392700423 0.35292522986658 78.960 > 23 40 Se 0.07476945430624 0.32155607299577 0.35292522986658 78.960 > 24 *41 Se 0.08048048935858 0.17012501066683 0.23452876941909 78.960 > 25 42 Se 0.32987498933317 0.58048048935858 0.26547123058091 78.960 > 26 43 Se 0.17844392700423 0.57476945430624 0.14707477013342 78.960 > 27 44 Se 0.67012501066683 0.41951951064142 0.26547123058091 78.960 > 28 45 Se 0.82155607299577 0.42523054569376 0.14707477013342 78.960 > 29 46 Se 0.42464127705721 0.17236865123130 0.18243798573614 78.960 > 30 47 Se 0.91951951064142 0.82987498933317 0.23452876941909 78.960 > 31 48 Se 0.57535872294279 0.82763134876870 0.18243798573614 78.960 > 32 49 Se 0.57535872294279 0.67236865123130 0.06756201426386 78.960 > 33 50 Se 0.82155607299577 0.07476945430624 0.10292522986658 78.960 > 34 51 Se 0.17012501066683 0.58048048935858 0.48452876941909 78.960 > 35 52 Se 0.17844392700423 0.92523054569376 0.10292522986658 78.960 > 36 53 Se 0.82987498933317 0.41951951064142 0.48452876941909 78.960 > 37 54 Se 0.42464127705721 0.32763134876870 0.06756201426386 78.960 > 38 55 Se 0.91951951064142 0.67012501066683 0.01547123058091 78.960 > 39 56 Se 0.08048048935858 0.32987498933317 0.01547123058091 78.960 > 40 57 Se 0.07476945430624 0.17844392700423 0.89707477013342 78.960 > 17 58 Se 0.32763134876870 0.57535872294279 0.93243798573614 78.960 > 18 59 Se 0.67236865123130 0.42464127705721 0.93243798573614 78.960 > 19 60 Se 0.17236865123130 0.57535872294279 0.81756201426386 78.960 > 20 61 Se 0.82763134876870 0.42464127705721 0.81756201426386 78.960 > 21 62 Se 0.92523054569376 0.82155607299577 0.89707477013342 78.960 > 22 63 Se 0.42523054569376 0.17844392700423 0.85292522986658 78.960 > 23 64 Se 0.57476945430624 0.82155607299577 0.85292522986658 78.960 > 24 65 Se 0.58048048935858 0.67012501066683 0.73452876941909 78.960 > 25 66 Se 0.82987498933317 0.08048048935858 0.76547123058091 78.960 > 26 67 Se 0.67844392700423 0.07476945430624 0.64707477013342 78.960 > 27 68 Se 0.17012501066683 0.91951951064142 0.76547123058091 78.960 > 28 69 Se 0.32155607299577 0.92523054569376 0.64707477013342 78.960 > 29 70 Se 0.92464127705721 0.67236865123130 0.68243798573614 78.960 > 30 71 Se 0.41951951064142 0.32987498933317 0.73452876941909 78.960 > 31 72 Se 0.07535872294279 0.32763134876870 0.68243798573614 78.960 > 32 73 Se 0.07535872294279 0.17236865123130 0.56756201426386 78.960 > 33 74 Se 0.32155607299577 0.57476945430624 0.60292522986658 78.960 > 34 75 Se 0.67012501066683 0.08048048935858 0.98452876941909 78.960 > 35 76 Se 0.67844392700423 0.42523054569376 0.60292522986658 78.960 > 36 77 Se 0.32987498933317 0.91951951064142 0.98452876941909 78.960 > 37 78 Se 0.92464127705721 0.82763134876870 0.56756201426386 78.960 > 38 79 Se 0.41951951064142 0.17012501066683 0.51547123058091 78.960 > 39 80 Se 0.58048048935858 0.82987498933317 0.51547123058091 78.960 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0246954 0.0000000 0.0000000 0.0000000 10.0246954 0.0000000 0.0000000 0.0000000 9.6869392 -------------------------- Born effective charges -------------------------- 1 La 3.8072359 -0.3151083 0.0423844 -0.2982682 4.0877818 -0.0921482 0.0790014 0.0106158 3.9141708 2 La 4.0002009 -0.3461233 0.0000000 0.2055073 3.7436574 0.0000000 0.0000000 0.0000000 4.4316149 3 La 4.3791724 0.0000000 0.7373632 -0.0000000 4.4859230 0.0000000 0.5230035 0.0000000 4.0541692 4 La 4.0002009 0.3461233 0.0000000 -0.2055073 3.7436574 0.0000000 0.0000000 0.0000000 4.4316149 5 La 3.8072359 0.3151083 0.0423844 0.2982682 4.0877818 0.0921482 0.0790014 -0.0106158 3.9141708 6 La 4.3791724 0.0000000 -0.7373632 -0.0000000 4.4859230 0.0000000 -0.5230035 0.0000000 4.0541692 7 La 3.8072359 0.3151083 -0.0423844 0.2982682 4.0877818 -0.0921482 -0.0790014 0.0106158 3.9141708 8 La 4.0877818 -0.2982682 0.0921482 -0.3151083 3.8072359 -0.0423844 -0.0106158 -0.0790014 3.9141708 9 La 4.4859230 0.0000000 0.0000000 -0.0000000 4.3791724 0.7373632 0.0000000 0.5230035 4.0541692 10 La 3.7436574 0.2055073 0.0000000 -0.3461233 4.0002009 0.0000000 0.0000000 0.0000000 4.4316149 11 La 4.4859230 0.0000000 0.0000000 -0.0000000 4.3791724 -0.7373632 0.0000000 -0.5230035 4.0541692 12 La 4.0877818 -0.2982682 -0.0921482 -0.3151083 3.8072359 0.0423844 0.0106158 0.0790014 3.9141708 13 La 3.7436574 -0.2055073 0.0000000 0.3461233 4.0002009 0.0000000 0.0000000 0.0000000 4.4316149 14 La 4.0877818 0.2982682 0.0921482 0.3151083 3.8072359 0.0423844 -0.0106158 0.0790014 3.9141708 15 La 3.8072359 -0.3151083 -0.0423844 -0.2982682 4.0877818 0.0921482 -0.0790014 -0.0106158 3.9141708 16 La 4.0877818 0.2982682 -0.0921482 0.3151083 3.8072359 -0.0423844 0.0106158 -0.0790014 3.9141708 17 Se -2.9698007 0.3123384 -0.1803109 0.1359391 -2.8389479 -0.2351891 -0.4479580 -0.3553359 -2.1989257 18 Se -2.7573918 -0.1857330 0.1024550 -0.1074743 -2.6744738 0.0429182 0.1004653 0.2637422 -2.7539226 19 Se -2.7573918 -0.1857330 -0.1024550 -0.1074743 -2.6744738 -0.0429182 -0.1004653 -0.2637422 -2.7539226 20 Se -2.7573918 0.1857330 0.1024550 0.1074743 -2.6744738 -0.0429182 0.1004653 -0.2637422 -2.7539226 21 Se -2.7573918 0.1857330 -0.1024550 0.1074743 -2.6744738 0.0429182 -0.1004653 0.2637422 -2.7539226 22 Se -2.9698007 0.3123384 0.1803109 0.1359391 -2.8389479 0.2351891 0.4479580 0.3553359 -2.1989257 23 Se -2.9698007 -0.3123384 -0.1803109 -0.1359391 -2.8389479 0.2351891 -0.4479580 0.3553359 -2.1989257 24 Se -2.9698007 -0.3123384 0.1803109 -0.1359391 -2.8389479 -0.2351891 0.4479580 -0.3553359 -2.1989257 25 Se -3.2925546 -0.2747444 -0.1630910 -0.0658299 -1.6663258 0.3803151 -0.3863582 0.4262228 -3.2042145 26 Se -1.6663258 0.0658299 0.3803151 0.2747444 -3.2925546 0.1630910 0.4262228 0.3863582 -3.2042145 27 Se -2.8389479 0.1359391 -0.2351891 0.3123384 -2.9698007 -0.1803109 -0.3553359 -0.4479580 -2.1989257 28 Se -1.6663258 0.0658299 -0.3803151 0.2747444 -3.2925546 -0.1630910 -0.4262228 -0.3863582 -3.2042145 29 Se -2.8389479 0.1359391 0.2351891 0.3123384 -2.9698007 0.1803109 0.3553359 0.4479580 -2.1989257 30 Se -2.6744738 -0.1074743 -0.0429182 -0.1857330 -2.7573918 -0.1024550 -0.2637422 -0.1004653 -2.7539226 31 Se -3.2925546 -0.2747444 0.1630910 -0.0658299 -1.6663258 -0.3803151 0.3863582 -0.4262228 -3.2042145 32 Se -2.6744738 -0.1074743 0.0429182 -0.1857330 -2.7573918 0.1024550 0.2637422 0.1004653 -2.7539226 33 Se -2.6744738 0.1074743 -0.0429182 0.1857330 -2.7573918 0.1024550 -0.2637422 0.1004653 -2.7539226 34 Se -2.8389479 -0.1359391 -0.2351891 -0.3123384 -2.9698007 0.1803109 -0.3553359 0.4479580 -2.1989257 35 Se -1.6663258 -0.0658299 0.3803151 -0.2747444 -3.2925546 -0.1630910 0.4262228 -0.3863582 -3.2042145 36 Se -2.8389479 -0.1359391 0.2351891 -0.3123384 -2.9698007 -0.1803109 0.3553359 -0.4479580 -2.1989257 37 Se -1.6663258 -0.0658299 -0.3803151 -0.2747444 -3.2925546 0.1630910 -0.4262228 0.3863582 -3.2042145 38 Se -2.6744738 0.1074743 0.0429182 0.1857330 -2.7573918 -0.1024550 0.2637422 -0.1004653 -2.7539226 39 Se -3.2925546 0.2747444 -0.1630910 0.0658299 -1.6663258 -0.3803151 -0.3863582 -0.4262228 -3.2042145 40 Se -3.2925546 0.2747444 0.1630910 0.0658299 -1.6663258 0.3803151 0.3863582 0.4262228 -3.2042145 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.145 Solver_block: 200 / 640 - Time: 2.156 Solver_block: 300 / 640 - Time: 2.157 Solver_block: 400 / 640 - Time: 2.159 Solver_block: 500 / 640 - Time: 2.159 Solver_block: 600 / 640 - Time: 2.159 Solver_block: 640 / 640 - Time: 0.952 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.938 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:20:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:20:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.474657859999999 4.474657859999999 13.399759205000001 b 4.474657859999999 -4.474657859999999 13.399759205000001 c 4.474657859999999 4.474657859999999 -13.399759205000001 Atomic positions (fractional): 1 La 0.71658007651083 0.59496136140550 0.39120901867513 138.905 2 La 0.41641393168942 0.91641393168942 0.50000000000000 138.905 3 La 0.75561949362422 0.12500000000000 0.13061949362422 138.905 4 La 0.33358606831058 0.33358606831058 0.00000000000000 138.905 5 La 0.54624765726964 0.65503863859450 0.62161871510534 138.905 6 La 0.99438050637578 0.62500000000000 0.86938050637578 138.905 7 La 0.03341992348917 0.92462894216430 0.37838128489466 138.905 8 La 0.07537105783570 0.45375234273036 0.10879098132487 138.905 9 La 0.87500000000000 0.00561949362422 0.63061949362422 138.905 10 La 0.66641393168942 0.66641393168942 0.00000000000000 138.905 11 La 0.37500000000000 0.24438050637578 0.36938050637578 138.905 12 La 0.34496136140550 0.96658007651083 0.89120901867513 138.905 13 La 0.08358606831058 0.58358606831058 0.50000000000000 138.905 14 La 0.40503863859450 0.79624765726964 0.12161871510534 138.905 15 La 0.20375234273036 0.32537105783570 0.60879098132487 138.905 16 La 0.67462894216430 0.28341992348917 0.87838128489466 138.905 17 Se 0.07551869713765 0.97184422443966 0.25321338131047 78.960 18 Se 0.50779670867893 0.26006933450484 0.90299007171149 78.960 19 Se 0.35707926279335 0.60480663696744 0.09700992828851 78.960 20 Se 0.39292073720665 0.98993066549516 0.74772737417408 78.960 21 Se 0.24220329132107 0.64519336303256 0.25227262582591 78.960 22 Se 0.71863084312919 0.82230531582718 0.74678661868953 78.960 23 Se 0.03136915687081 0.27815577556034 0.60367447269799 78.960 24 Se 0.67448130286235 0.42769468417282 0.39632552730201 78.960 25 Se 0.40465378008591 0.31500925877767 0.25060550002541 78.960 26 Se 0.84595171993950 0.59534621991409 0.91035547869176 78.960 27 Se 0.72184422443966 0.32551869713765 0.75321338131047 78.960 28 Se 0.68499074122233 0.93559624124774 0.08964452130824 78.960 29 Se 0.57230531582718 0.96863084312919 0.24678661868953 78.960 30 Se 0.35480663696744 0.60707926279335 0.59700992828851 78.960 31 Se 0.06440375875226 0.15404828006050 0.74939449997459 78.960 32 Se 0.01006933450484 0.75779670867892 0.40299007171149 78.960 33 Se 0.73993066549516 0.64292073720665 0.24772737417408 78.960 34 Se 0.17769468417282 0.92448130286235 0.89632552730202 78.960 35 Se 0.06500925877767 0.65465378008591 0.75060550002541 78.960 36 Se 0.02815577556034 0.28136915687081 0.10367447269799 78.960 37 Se 0.90404828006050 0.31440375875226 0.24939449997459 78.960 38 Se 0.39519336303256 0.49220329132107 0.75227262582591 78.960 39 Se 0.68559624124774 0.93499074122233 0.58964452130824 78.960 40 Se 0.34534621991409 0.09595171993950 0.41035547869176 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.949315719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.949315719999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.799518410000001 Atomic positions (fractional): 1 La 0.13479515178490 0.25641386689024 0.46016620962060 138.905 > 1 2 La 0.50000000000000 0.00000000000000 0.41641393168942 138.905 > 2 3 La 0.75000000000000 0.38061949362422 0.37500000000000 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.33358606831058 138.905 > 4 5 La 0.36520484821510 0.25641386689024 0.28983379037940 138.905 > 5 6 La 0.25000000000000 0.61938050637578 0.37500000000000 138.905 > 6 7 La 0.63479515178490 0.74358613310976 0.28983379037940 138.905 > 7 8 La 0.24358613310976 0.86520484821510 0.21016620962060 138.905 > 8 9 La 0.88061949362422 0.75000000000000 0.12500000000000 138.905 > 9 10 La 0.50000000000000 0.50000000000000 0.16641393168942 138.905 > 10 11 La 0.11938050637578 0.25000000000000 0.12500000000000 138.905 > 11 12 La 0.75641386689024 0.13479515178490 0.21016620962060 138.905 > 12 13 La 0.50000000000000 0.00000000000000 0.08358606831058 138.905 > 13 14 La 0.75641386689024 0.36520484821510 0.03983379037940 138.905 > 14 15 La 0.86520484821510 0.74358613310976 0.46016620962060 138.905 > 15 16 La 0.24358613310976 0.63479515178490 0.03983379037940 138.905 > 16 17 La 0.63479515178490 0.75641386689024 0.96016620962060 138.905 > 1 18 La 0.00000000000000 0.50000000000000 0.91641393168942 138.905 > 2 19 La 0.25000000000000 0.88061949362422 0.87500000000000 138.905 > 3 20 La 0.50000000000000 0.50000000000000 0.83358606831058 138.905 > 4 21 La 0.86520484821510 0.75641386689024 0.78983379037940 138.905 > 5 22 La 0.75000000000000 0.11938050637578 0.87500000000000 138.905 > 6 23 La 0.13479515178490 0.24358613310976 0.78983379037940 138.905 > 7 24 La 0.74358613310976 0.36520484821510 0.71016620962060 138.905 > 8 25 La 0.38061949362422 0.25000000000000 0.62500000000000 138.905 > 9 26 La 0.00000000000000 0.00000000000000 0.66641393168942 138.905 > 10 27 La 0.61938050637578 0.75000000000000 0.62500000000000 138.905 > 11 28 La 0.25641386689024 0.63479515178490 0.71016620962060 138.905 > 12 29 La 0.00000000000000 0.50000000000000 0.58358606831058 138.905 > 13 30 La 0.25641386689024 0.86520484821510 0.53983379037940 138.905 > 14 31 La 0.36520484821510 0.24358613310976 0.96016620962060 138.905 > 15 32 La 0.74358613310976 0.13479515178490 0.53983379037940 138.905 > 16 33 Se 0.57476945430624 0.67844392700423 0.39707477013342 78.960 > 33 34 Se 0.82763134876870 0.07535872294279 0.43243798573614 78.960 > 34 35 Se 0.17236865123130 0.92464127705721 0.43243798573614 78.960 > 35 36 Se 0.67236865123130 0.07535872294279 0.31756201426386 78.960 > 36 37 Se 0.32763134876870 0.92464127705721 0.31756201426386 78.960 > 37 38 Se 0.42523054569376 0.32155607299577 0.39707477013342 78.960 > 38 39 Se 0.92523054569376 0.67844392700423 0.35292522986658 78.960 > 39 40 Se 0.07476945430624 0.32155607299577 0.35292522986658 78.960 > 40 41 Se 0.08048048935858 0.17012501066683 0.23452876941909 78.960 > 41 42 Se 0.32987498933317 0.58048048935858 0.26547123058091 78.960 > 42 43 Se 0.17844392700423 0.57476945430624 0.14707477013342 78.960 > 43 44 Se 0.67012501066683 0.41951951064142 0.26547123058091 78.960 > 44 45 Se 0.82155607299577 0.42523054569376 0.14707477013342 78.960 > 45 46 Se 0.42464127705721 0.17236865123130 0.18243798573614 78.960 > 46 47 Se 0.91951951064142 0.82987498933317 0.23452876941909 78.960 > 47 48 Se 0.57535872294279 0.82763134876870 0.18243798573614 78.960 > 48 49 Se 0.57535872294279 0.67236865123130 0.06756201426386 78.960 > 49 50 Se 0.82155607299577 0.07476945430624 0.10292522986658 78.960 > 50 51 Se 0.17012501066683 0.58048048935858 0.48452876941909 78.960 > 51 52 Se 0.17844392700423 0.92523054569376 0.10292522986658 78.960 > 52 53 Se 0.82987498933317 0.41951951064142 0.48452876941909 78.960 > 53 54 Se 0.42464127705721 0.32763134876870 0.06756201426386 78.960 > 54 55 Se 0.91951951064142 0.67012501066683 0.01547123058091 78.960 > 55 56 Se 0.08048048935858 0.32987498933317 0.01547123058091 78.960 > 56 57 Se 0.07476945430624 0.17844392700423 0.89707477013342 78.960 > 33 58 Se 0.32763134876870 0.57535872294279 0.93243798573614 78.960 > 34 59 Se 0.67236865123130 0.42464127705721 0.93243798573614 78.960 > 35 60 Se 0.17236865123130 0.57535872294279 0.81756201426386 78.960 > 36 61 Se 0.82763134876870 0.42464127705721 0.81756201426386 78.960 > 37 62 Se 0.92523054569376 0.82155607299577 0.89707477013342 78.960 > 38 63 Se 0.42523054569376 0.17844392700423 0.85292522986658 78.960 > 39 64 Se 0.57476945430624 0.82155607299577 0.85292522986658 78.960 > 40 65 Se 0.58048048935858 0.67012501066683 0.73452876941909 78.960 > 41 66 Se 0.82987498933317 0.08048048935858 0.76547123058091 78.960 > 42 67 Se 0.67844392700423 0.07476945430624 0.64707477013342 78.960 > 43 68 Se 0.17012501066683 0.91951951064142 0.76547123058091 78.960 > 44 69 Se 0.32155607299577 0.92523054569376 0.64707477013342 78.960 > 45 70 Se 0.92464127705721 0.67236865123130 0.68243798573614 78.960 > 46 71 Se 0.41951951064142 0.32987498933317 0.73452876941909 78.960 > 47 72 Se 0.07535872294279 0.32763134876870 0.68243798573614 78.960 > 48 73 Se 0.07535872294279 0.17236865123130 0.56756201426386 78.960 > 49 74 Se 0.32155607299577 0.57476945430624 0.60292522986658 78.960 > 50 75 Se 0.67012501066683 0.08048048935858 0.98452876941909 78.960 > 51 76 Se 0.67844392700423 0.42523054569376 0.60292522986658 78.960 > 52 77 Se 0.32987498933317 0.91951951064142 0.98452876941909 78.960 > 53 78 Se 0.92464127705721 0.82763134876870 0.56756201426386 78.960 > 54 79 Se 0.41951951064142 0.17012501066683 0.51547123058091 78.960 > 55 80 Se 0.58048048935858 0.82987498933317 0.51547123058091 78.960 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0246954 0.0000000 0.0000000 0.0000000 10.0246954 0.0000000 0.0000000 0.0000000 9.6869392 -------------------------- Born effective charges -------------------------- 1 La 3.8072359 -0.3151083 0.0423844 -0.2982682 4.0877818 -0.0921482 0.0790014 0.0106158 3.9141708 2 La 4.0002009 -0.3461233 0.0000000 0.2055073 3.7436574 0.0000000 0.0000000 0.0000000 4.4316149 3 La 4.3791724 0.0000000 0.7373632 -0.0000000 4.4859230 0.0000000 0.5230035 0.0000000 4.0541692 4 La 4.0002009 0.3461233 0.0000000 -0.2055073 3.7436574 0.0000000 0.0000000 0.0000000 4.4316149 5 La 3.8072359 0.3151083 0.0423844 0.2982682 4.0877818 0.0921482 0.0790014 -0.0106158 3.9141708 6 La 4.3791724 0.0000000 -0.7373632 -0.0000000 4.4859230 0.0000000 -0.5230035 0.0000000 4.0541692 7 La 3.8072359 0.3151083 -0.0423844 0.2982682 4.0877818 -0.0921482 -0.0790014 0.0106158 3.9141708 8 La 4.0877818 -0.2982682 0.0921482 -0.3151083 3.8072359 -0.0423844 -0.0106158 -0.0790014 3.9141708 9 La 4.4859230 0.0000000 0.0000000 -0.0000000 4.3791724 0.7373632 0.0000000 0.5230035 4.0541692 10 La 3.7436574 0.2055073 0.0000000 -0.3461233 4.0002009 0.0000000 0.0000000 0.0000000 4.4316149 11 La 4.4859230 0.0000000 0.0000000 -0.0000000 4.3791724 -0.7373632 0.0000000 -0.5230035 4.0541692 12 La 4.0877818 -0.2982682 -0.0921482 -0.3151083 3.8072359 0.0423844 0.0106158 0.0790014 3.9141708 13 La 3.7436574 -0.2055073 0.0000000 0.3461233 4.0002009 0.0000000 0.0000000 0.0000000 4.4316149 14 La 4.0877818 0.2982682 0.0921482 0.3151083 3.8072359 0.0423844 -0.0106158 0.0790014 3.9141708 15 La 3.8072359 -0.3151083 -0.0423844 -0.2982682 4.0877818 0.0921482 -0.0790014 -0.0106158 3.9141708 16 La 4.0877818 0.2982682 -0.0921482 0.3151083 3.8072359 -0.0423844 0.0106158 -0.0790014 3.9141708 17 Se -2.9698007 0.3123384 -0.1803109 0.1359391 -2.8389479 -0.2351891 -0.4479580 -0.3553359 -2.1989257 18 Se -2.7573918 -0.1857330 0.1024550 -0.1074743 -2.6744738 0.0429182 0.1004653 0.2637422 -2.7539226 19 Se -2.7573918 -0.1857330 -0.1024550 -0.1074743 -2.6744738 -0.0429182 -0.1004653 -0.2637422 -2.7539226 20 Se -2.7573918 0.1857330 0.1024550 0.1074743 -2.6744738 -0.0429182 0.1004653 -0.2637422 -2.7539226 21 Se -2.7573918 0.1857330 -0.1024550 0.1074743 -2.6744738 0.0429182 -0.1004653 0.2637422 -2.7539226 22 Se -2.9698007 0.3123384 0.1803109 0.1359391 -2.8389479 0.2351891 0.4479580 0.3553359 -2.1989257 23 Se -2.9698007 -0.3123384 -0.1803109 -0.1359391 -2.8389479 0.2351891 -0.4479580 0.3553359 -2.1989257 24 Se -2.9698007 -0.3123384 0.1803109 -0.1359391 -2.8389479 -0.2351891 0.4479580 -0.3553359 -2.1989257 25 Se -3.2925546 -0.2747444 -0.1630910 -0.0658299 -1.6663258 0.3803151 -0.3863582 0.4262228 -3.2042145 26 Se -1.6663258 0.0658299 0.3803151 0.2747444 -3.2925546 0.1630910 0.4262228 0.3863582 -3.2042145 27 Se -2.8389479 0.1359391 -0.2351891 0.3123384 -2.9698007 -0.1803109 -0.3553359 -0.4479580 -2.1989257 28 Se -1.6663258 0.0658299 -0.3803151 0.2747444 -3.2925546 -0.1630910 -0.4262228 -0.3863582 -3.2042145 29 Se -2.8389479 0.1359391 0.2351891 0.3123384 -2.9698007 0.1803109 0.3553359 0.4479580 -2.1989257 30 Se -2.6744738 -0.1074743 -0.0429182 -0.1857330 -2.7573918 -0.1024550 -0.2637422 -0.1004653 -2.7539226 31 Se -3.2925546 -0.2747444 0.1630910 -0.0658299 -1.6663258 -0.3803151 0.3863582 -0.4262228 -3.2042145 32 Se -2.6744738 -0.1074743 0.0429182 -0.1857330 -2.7573918 0.1024550 0.2637422 0.1004653 -2.7539226 33 Se -2.6744738 0.1074743 -0.0429182 0.1857330 -2.7573918 0.1024550 -0.2637422 0.1004653 -2.7539226 34 Se -2.8389479 -0.1359391 -0.2351891 -0.3123384 -2.9698007 0.1803109 -0.3553359 0.4479580 -2.1989257 35 Se -1.6663258 -0.0658299 0.3803151 -0.2747444 -3.2925546 -0.1630910 0.4262228 -0.3863582 -3.2042145 36 Se -2.8389479 -0.1359391 0.2351891 -0.3123384 -2.9698007 -0.1803109 0.3553359 -0.4479580 -2.1989257 37 Se -1.6663258 -0.0658299 -0.3803151 -0.2747444 -3.2925546 0.1630910 -0.4262228 0.3863582 -3.2042145 38 Se -2.6744738 0.1074743 0.0429182 0.1857330 -2.7573918 -0.1024550 0.2637422 -0.1004653 -2.7539226 39 Se -3.2925546 0.2747444 -0.1630910 0.0658299 -1.6663258 -0.3803151 -0.3863582 -0.4262228 -3.2042145 40 Se -3.2925546 0.2747444 0.1630910 0.0658299 -1.6663258 0.3803151 0.3863582 0.4262228 -3.2042145 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:21:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:21:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.474657859999999 4.474657859999999 13.399759205000001 b 4.474657859999999 -4.474657859999999 13.399759205000001 c 4.474657859999999 4.474657859999999 -13.399759205000001 Atomic positions (fractional): 1 La 0.71658007651083 0.59496136140550 0.39120901867513 138.905 2 La 0.41641393168942 0.91641393168942 0.50000000000000 138.905 3 La 0.75561949362422 0.12500000000000 0.13061949362422 138.905 4 La 0.33358606831058 0.33358606831058 0.00000000000000 138.905 5 La 0.54624765726964 0.65503863859450 0.62161871510534 138.905 6 La 0.99438050637578 0.62500000000000 0.86938050637578 138.905 7 La 0.03341992348917 0.92462894216430 0.37838128489466 138.905 8 La 0.07537105783570 0.45375234273036 0.10879098132487 138.905 9 La 0.87500000000000 0.00561949362422 0.63061949362422 138.905 10 La 0.66641393168942 0.66641393168942 0.00000000000000 138.905 11 La 0.37500000000000 0.24438050637578 0.36938050637578 138.905 12 La 0.34496136140550 0.96658007651083 0.89120901867513 138.905 13 La 0.08358606831058 0.58358606831058 0.50000000000000 138.905 14 La 0.40503863859450 0.79624765726964 0.12161871510534 138.905 15 La 0.20375234273036 0.32537105783570 0.60879098132487 138.905 16 La 0.67462894216430 0.28341992348917 0.87838128489466 138.905 17 Se 0.07551869713765 0.97184422443966 0.25321338131047 78.960 18 Se 0.50779670867893 0.26006933450484 0.90299007171149 78.960 19 Se 0.35707926279335 0.60480663696744 0.09700992828851 78.960 20 Se 0.39292073720665 0.98993066549516 0.74772737417408 78.960 21 Se 0.24220329132107 0.64519336303256 0.25227262582591 78.960 22 Se 0.71863084312919 0.82230531582718 0.74678661868953 78.960 23 Se 0.03136915687081 0.27815577556034 0.60367447269799 78.960 24 Se 0.67448130286235 0.42769468417282 0.39632552730201 78.960 25 Se 0.40465378008591 0.31500925877767 0.25060550002541 78.960 26 Se 0.84595171993950 0.59534621991409 0.91035547869176 78.960 27 Se 0.72184422443966 0.32551869713765 0.75321338131047 78.960 28 Se 0.68499074122233 0.93559624124774 0.08964452130824 78.960 29 Se 0.57230531582718 0.96863084312919 0.24678661868953 78.960 30 Se 0.35480663696744 0.60707926279335 0.59700992828851 78.960 31 Se 0.06440375875226 0.15404828006050 0.74939449997459 78.960 32 Se 0.01006933450484 0.75779670867892 0.40299007171149 78.960 33 Se 0.73993066549516 0.64292073720665 0.24772737417408 78.960 34 Se 0.17769468417282 0.92448130286235 0.89632552730202 78.960 35 Se 0.06500925877767 0.65465378008591 0.75060550002541 78.960 36 Se 0.02815577556034 0.28136915687081 0.10367447269799 78.960 37 Se 0.90404828006050 0.31440375875226 0.24939449997459 78.960 38 Se 0.39519336303256 0.49220329132107 0.75227262582591 78.960 39 Se 0.68559624124774 0.93499074122233 0.58964452130824 78.960 40 Se 0.34534621991409 0.09595171993950 0.41035547869176 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.949315719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.949315719999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.799518410000001 Atomic positions (fractional): 1 La 0.13479515178490 0.25641386689024 0.46016620962060 138.905 > 1 2 La 0.50000000000000 0.00000000000000 0.41641393168942 138.905 > 2 3 La 0.75000000000000 0.38061949362422 0.37500000000000 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.33358606831058 138.905 > 4 5 La 0.36520484821510 0.25641386689024 0.28983379037940 138.905 > 5 6 La 0.25000000000000 0.61938050637578 0.37500000000000 138.905 > 6 7 La 0.63479515178490 0.74358613310976 0.28983379037940 138.905 > 7 8 La 0.24358613310976 0.86520484821510 0.21016620962060 138.905 > 8 9 La 0.88061949362422 0.75000000000000 0.12500000000000 138.905 > 9 10 La 0.50000000000000 0.50000000000000 0.16641393168942 138.905 > 10 11 La 0.11938050637578 0.25000000000000 0.12500000000000 138.905 > 11 12 La 0.75641386689024 0.13479515178490 0.21016620962060 138.905 > 12 13 La 0.50000000000000 0.00000000000000 0.08358606831058 138.905 > 13 14 La 0.75641386689024 0.36520484821510 0.03983379037940 138.905 > 14 15 La 0.86520484821510 0.74358613310976 0.46016620962060 138.905 > 15 16 La 0.24358613310976 0.63479515178490 0.03983379037940 138.905 > 16 17 La 0.63479515178490 0.75641386689024 0.96016620962060 138.905 > 1 18 La 0.00000000000000 0.50000000000000 0.91641393168942 138.905 > 2 19 La 0.25000000000000 0.88061949362422 0.87500000000000 138.905 > 3 20 La 0.50000000000000 0.50000000000000 0.83358606831058 138.905 > 4 21 La 0.86520484821510 0.75641386689024 0.78983379037940 138.905 > 5 22 La 0.75000000000000 0.11938050637578 0.87500000000000 138.905 > 6 23 La 0.13479515178490 0.24358613310976 0.78983379037940 138.905 > 7 24 La 0.74358613310976 0.36520484821510 0.71016620962060 138.905 > 8 25 La 0.38061949362422 0.25000000000000 0.62500000000000 138.905 > 9 26 La 0.00000000000000 0.00000000000000 0.66641393168942 138.905 > 10 27 La 0.61938050637578 0.75000000000000 0.62500000000000 138.905 > 11 28 La 0.25641386689024 0.63479515178490 0.71016620962060 138.905 > 12 29 La 0.00000000000000 0.50000000000000 0.58358606831058 138.905 > 13 30 La 0.25641386689024 0.86520484821510 0.53983379037940 138.905 > 14 31 La 0.36520484821510 0.24358613310976 0.96016620962060 138.905 > 15 32 La 0.74358613310976 0.13479515178490 0.53983379037940 138.905 > 16 33 Se 0.57476945430624 0.67844392700423 0.39707477013342 78.960 > 33 34 Se 0.82763134876870 0.07535872294279 0.43243798573614 78.960 > 34 35 Se 0.17236865123130 0.92464127705721 0.43243798573614 78.960 > 35 36 Se 0.67236865123130 0.07535872294279 0.31756201426386 78.960 > 36 37 Se 0.32763134876870 0.92464127705721 0.31756201426386 78.960 > 37 38 Se 0.42523054569376 0.32155607299577 0.39707477013342 78.960 > 38 39 Se 0.92523054569376 0.67844392700423 0.35292522986658 78.960 > 39 40 Se 0.07476945430624 0.32155607299577 0.35292522986658 78.960 > 40 41 Se 0.08048048935858 0.17012501066683 0.23452876941909 78.960 > 41 42 Se 0.32987498933317 0.58048048935858 0.26547123058091 78.960 > 42 43 Se 0.17844392700423 0.57476945430624 0.14707477013342 78.960 > 43 44 Se 0.67012501066683 0.41951951064142 0.26547123058091 78.960 > 44 45 Se 0.82155607299577 0.42523054569376 0.14707477013342 78.960 > 45 46 Se 0.42464127705721 0.17236865123130 0.18243798573614 78.960 > 46 47 Se 0.91951951064142 0.82987498933317 0.23452876941909 78.960 > 47 48 Se 0.57535872294279 0.82763134876870 0.18243798573614 78.960 > 48 49 Se 0.57535872294279 0.67236865123130 0.06756201426386 78.960 > 49 50 Se 0.82155607299577 0.07476945430624 0.10292522986658 78.960 > 50 51 Se 0.17012501066683 0.58048048935858 0.48452876941909 78.960 > 51 52 Se 0.17844392700423 0.92523054569376 0.10292522986658 78.960 > 52 53 Se 0.82987498933317 0.41951951064142 0.48452876941909 78.960 > 53 54 Se 0.42464127705721 0.32763134876870 0.06756201426386 78.960 > 54 55 Se 0.91951951064142 0.67012501066683 0.01547123058091 78.960 > 55 56 Se 0.08048048935858 0.32987498933317 0.01547123058091 78.960 > 56 57 Se 0.07476945430624 0.17844392700423 0.89707477013342 78.960 > 33 58 Se 0.32763134876870 0.57535872294279 0.93243798573614 78.960 > 34 59 Se 0.67236865123130 0.42464127705721 0.93243798573614 78.960 > 35 60 Se 0.17236865123130 0.57535872294279 0.81756201426386 78.960 > 36 61 Se 0.82763134876870 0.42464127705721 0.81756201426386 78.960 > 37 62 Se 0.92523054569376 0.82155607299577 0.89707477013342 78.960 > 38 63 Se 0.42523054569376 0.17844392700423 0.85292522986658 78.960 > 39 64 Se 0.57476945430624 0.82155607299577 0.85292522986658 78.960 > 40 65 Se 0.58048048935858 0.67012501066683 0.73452876941909 78.960 > 41 66 Se 0.82987498933317 0.08048048935858 0.76547123058091 78.960 > 42 67 Se 0.67844392700423 0.07476945430624 0.64707477013342 78.960 > 43 68 Se 0.17012501066683 0.91951951064142 0.76547123058091 78.960 > 44 69 Se 0.32155607299577 0.92523054569376 0.64707477013342 78.960 > 45 70 Se 0.92464127705721 0.67236865123130 0.68243798573614 78.960 > 46 71 Se 0.41951951064142 0.32987498933317 0.73452876941909 78.960 > 47 72 Se 0.07535872294279 0.32763134876870 0.68243798573614 78.960 > 48 73 Se 0.07535872294279 0.17236865123130 0.56756201426386 78.960 > 49 74 Se 0.32155607299577 0.57476945430624 0.60292522986658 78.960 > 50 75 Se 0.67012501066683 0.08048048935858 0.98452876941909 78.960 > 51 76 Se 0.67844392700423 0.42523054569376 0.60292522986658 78.960 > 52 77 Se 0.32987498933317 0.91951951064142 0.98452876941909 78.960 > 53 78 Se 0.92464127705721 0.82763134876870 0.56756201426386 78.960 > 54 79 Se 0.41951951064142 0.17012501066683 0.51547123058091 78.960 > 55 80 Se 0.58048048935858 0.82987498933317 0.51547123058091 78.960 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0246954 0.0000000 0.0000000 0.0000000 10.0246954 0.0000000 0.0000000 0.0000000 9.6869392 -------------------------- Born effective charges -------------------------- 1 La 3.8072359 -0.3151083 0.0423844 -0.2982682 4.0877818 -0.0921482 0.0790014 0.0106158 3.9141708 2 La 4.0002009 -0.3461233 0.0000000 0.2055073 3.7436574 0.0000000 0.0000000 0.0000000 4.4316149 3 La 4.3791724 0.0000000 0.7373632 -0.0000000 4.4859230 0.0000000 0.5230035 0.0000000 4.0541692 4 La 4.0002009 0.3461233 0.0000000 -0.2055073 3.7436574 0.0000000 0.0000000 0.0000000 4.4316149 5 La 3.8072359 0.3151083 0.0423844 0.2982682 4.0877818 0.0921482 0.0790014 -0.0106158 3.9141708 6 La 4.3791724 0.0000000 -0.7373632 -0.0000000 4.4859230 0.0000000 -0.5230035 0.0000000 4.0541692 7 La 3.8072359 0.3151083 -0.0423844 0.2982682 4.0877818 -0.0921482 -0.0790014 0.0106158 3.9141708 8 La 4.0877818 -0.2982682 0.0921482 -0.3151083 3.8072359 -0.0423844 -0.0106158 -0.0790014 3.9141708 9 La 4.4859230 0.0000000 0.0000000 -0.0000000 4.3791724 0.7373632 0.0000000 0.5230035 4.0541692 10 La 3.7436574 0.2055073 0.0000000 -0.3461233 4.0002009 0.0000000 0.0000000 0.0000000 4.4316149 11 La 4.4859230 0.0000000 0.0000000 -0.0000000 4.3791724 -0.7373632 0.0000000 -0.5230035 4.0541692 12 La 4.0877818 -0.2982682 -0.0921482 -0.3151083 3.8072359 0.0423844 0.0106158 0.0790014 3.9141708 13 La 3.7436574 -0.2055073 0.0000000 0.3461233 4.0002009 0.0000000 0.0000000 0.0000000 4.4316149 14 La 4.0877818 0.2982682 0.0921482 0.3151083 3.8072359 0.0423844 -0.0106158 0.0790014 3.9141708 15 La 3.8072359 -0.3151083 -0.0423844 -0.2982682 4.0877818 0.0921482 -0.0790014 -0.0106158 3.9141708 16 La 4.0877818 0.2982682 -0.0921482 0.3151083 3.8072359 -0.0423844 0.0106158 -0.0790014 3.9141708 17 Se -2.9698007 0.3123384 -0.1803109 0.1359391 -2.8389479 -0.2351891 -0.4479580 -0.3553359 -2.1989257 18 Se -2.7573918 -0.1857330 0.1024550 -0.1074743 -2.6744738 0.0429182 0.1004653 0.2637422 -2.7539226 19 Se -2.7573918 -0.1857330 -0.1024550 -0.1074743 -2.6744738 -0.0429182 -0.1004653 -0.2637422 -2.7539226 20 Se -2.7573918 0.1857330 0.1024550 0.1074743 -2.6744738 -0.0429182 0.1004653 -0.2637422 -2.7539226 21 Se -2.7573918 0.1857330 -0.1024550 0.1074743 -2.6744738 0.0429182 -0.1004653 0.2637422 -2.7539226 22 Se -2.9698007 0.3123384 0.1803109 0.1359391 -2.8389479 0.2351891 0.4479580 0.3553359 -2.1989257 23 Se -2.9698007 -0.3123384 -0.1803109 -0.1359391 -2.8389479 0.2351891 -0.4479580 0.3553359 -2.1989257 24 Se -2.9698007 -0.3123384 0.1803109 -0.1359391 -2.8389479 -0.2351891 0.4479580 -0.3553359 -2.1989257 25 Se -3.2925546 -0.2747444 -0.1630910 -0.0658299 -1.6663258 0.3803151 -0.3863582 0.4262228 -3.2042145 26 Se -1.6663258 0.0658299 0.3803151 0.2747444 -3.2925546 0.1630910 0.4262228 0.3863582 -3.2042145 27 Se -2.8389479 0.1359391 -0.2351891 0.3123384 -2.9698007 -0.1803109 -0.3553359 -0.4479580 -2.1989257 28 Se -1.6663258 0.0658299 -0.3803151 0.2747444 -3.2925546 -0.1630910 -0.4262228 -0.3863582 -3.2042145 29 Se -2.8389479 0.1359391 0.2351891 0.3123384 -2.9698007 0.1803109 0.3553359 0.4479580 -2.1989257 30 Se -2.6744738 -0.1074743 -0.0429182 -0.1857330 -2.7573918 -0.1024550 -0.2637422 -0.1004653 -2.7539226 31 Se -3.2925546 -0.2747444 0.1630910 -0.0658299 -1.6663258 -0.3803151 0.3863582 -0.4262228 -3.2042145 32 Se -2.6744738 -0.1074743 0.0429182 -0.1857330 -2.7573918 0.1024550 0.2637422 0.1004653 -2.7539226 33 Se -2.6744738 0.1074743 -0.0429182 0.1857330 -2.7573918 0.1024550 -0.2637422 0.1004653 -2.7539226 34 Se -2.8389479 -0.1359391 -0.2351891 -0.3123384 -2.9698007 0.1803109 -0.3553359 0.4479580 -2.1989257 35 Se -1.6663258 -0.0658299 0.3803151 -0.2747444 -3.2925546 -0.1630910 0.4262228 -0.3863582 -3.2042145 36 Se -2.8389479 -0.1359391 0.2351891 -0.3123384 -2.9698007 -0.1803109 0.3553359 -0.4479580 -2.1989257 37 Se -1.6663258 -0.0658299 -0.3803151 -0.2747444 -3.2925546 0.1630910 -0.4262228 0.3863582 -3.2042145 38 Se -2.6744738 0.1074743 0.0429182 0.1857330 -2.7573918 -0.1024550 0.2637422 -0.1004653 -2.7539226 39 Se -3.2925546 0.2747444 -0.1630910 0.0658299 -1.6663258 -0.3803151 -0.3863582 -0.4262228 -3.2042145 40 Se -3.2925546 0.2747444 0.1630910 0.0658299 -1.6663258 0.3803151 0.3863582 0.4262228 -3.2042145 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] 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: 0.41, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 26 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 1.472 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 -0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.872 ( -0.000 -0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.089 ( -0.000 -0.000 0.000) 0.000 2.089 ( -0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 -0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.508 ( -0.000 -0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 -0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 -0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.048 ( -0.000 -0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.093 ( -0.000 -0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.243 ( -0.000 -0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.395 ( -0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 -0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.750 ( -0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.912 ( -0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 -0.000 0.000) 0.000 3.965 ( -0.000 0.000 0.000) 0.000 4.005 ( 0.000 -0.000 0.000) 0.000 4.062 ( 0.000 0.000 0.000) 0.000 4.062 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 -0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.130 ( -0.000 -0.000 0.000) 0.000 4.142 ( -0.000 -0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 -0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.315 ( -0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 -0.000 0.000) 0.000 4.444 ( -0.000 -0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.454 ( -0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.509 ( -0.000 -0.000 0.000) 0.000 4.519 ( -0.000 0.000 0.000) 0.000 4.556 ( -0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 -0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.807 ( 0.000 -0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 -0.000 0.000) 0.000 4.935 ( 0.000 -0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.188 ( -0.000 0.000 0.000) 0.000 5.188 ( 0.000 0.000 0.000) 0.000 5.201 ( -0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.275 ( 0.000 -0.000 0.000) 0.000 5.333 ( 0.000 -0.000 0.000) 0.000 5.333 ( 0.000 -0.000 0.000) 0.000 5.405 ( -0.000 -0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.907 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -0.000 0.000 -0.000) 0.000 1.122 ( 0.000 -0.000 0.000) 0.000 1.243 ( 0.000 -0.000 0.000) 0.000 1.357 ( 0.000 -0.000 0.000) 0.000 1.431 ( 0.000 -0.000 0.000) 0.000 1.551 ( 0.000 -0.000 0.000) 0.000 1.727 ( 0.000 -0.000 0.000) 0.000 1.831 ( 0.000 -0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 -0.000 0.000) 0.000 2.052 ( 0.000 -0.000 0.000) 0.000 2.061 ( -0.000 0.000 -0.000) 0.000 2.143 ( 0.000 -0.000 -0.000) 0.000 2.164 ( 0.000 -0.000 0.000) 0.000 2.172 ( 0.000 -0.000 -0.000) 0.000 2.224 ( 0.000 -0.000 0.000) 0.000 2.274 ( 0.000 -0.000 -0.000) 0.000 2.356 ( -0.000 0.000 -0.000) 0.000 2.363 ( 0.000 -0.000 0.000) 0.000 2.409 ( 0.000 -0.000 0.000) 0.000 2.460 ( 0.000 -0.000 0.000) 0.000 2.474 ( 0.000 -0.000 0.000) 0.000 2.479 ( 0.000 -0.000 0.000) 0.000 2.526 ( 0.000 -0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.612 ( -0.000 -0.000 -0.000) 0.000 2.642 ( 0.000 -0.000 0.000) 0.000 2.678 ( 0.000 -0.000 0.000) 0.000 2.685 ( -0.000 0.000 -0.000) 0.000 2.747 ( 0.000 -0.000 0.000) 0.000 2.755 ( -0.000 0.000 0.000) 0.000 2.808 ( 0.000 -0.000 -0.000) 0.000 2.820 ( 0.000 -0.000 -0.000) 0.000 2.855 ( 0.000 -0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 -0.000 -0.000) 0.000 2.968 ( 0.000 -0.000 -0.000) 0.000 2.989 ( 0.000 -0.000 0.000) 0.000 3.034 ( 0.000 -0.000 0.000) 0.000 3.064 ( 0.000 -0.000 0.000) 0.000 3.091 ( 0.000 -0.000 0.000) 0.000 3.129 ( 0.000 -0.000 -0.000) 0.000 3.134 ( -0.000 0.000 0.000) 0.000 3.231 ( 0.000 -0.000 0.000) 0.000 3.245 ( 0.000 -0.000 0.000) 0.000 3.267 ( 0.000 -0.000 0.000) 0.000 3.293 ( -0.000 0.000 0.000) 0.000 3.310 ( 0.000 -0.000 0.000) 0.000 3.381 ( 0.000 -0.000 0.000) 0.000 3.390 ( -0.000 0.000 0.000) 0.000 3.392 ( 0.000 -0.000 -0.000) 0.000 3.438 ( -0.000 0.000 0.000) 0.000 3.477 ( 0.000 -0.000 0.000) 0.000 3.495 ( 0.000 -0.000 0.000) 0.000 3.538 ( -0.000 0.000 0.000) 0.000 3.546 ( 0.000 -0.000 0.000) 0.000 3.581 ( 0.000 -0.000 0.000) 0.000 3.605 ( 0.000 -0.000 -0.000) 0.000 3.609 ( -0.000 0.000 0.000) 0.000 3.654 ( -0.000 0.000 -0.000) 0.000 3.684 ( 0.000 -0.000 0.000) 0.000 3.729 ( 0.000 -0.000 0.000) 0.000 3.742 ( 0.000 -0.000 0.000) 0.000 3.772 ( 0.000 -0.000 0.000) 0.000 3.828 ( 0.000 -0.000 0.000) 0.000 3.873 ( 0.000 -0.000 0.000) 0.000 3.906 ( 0.000 -0.000 -0.000) 0.000 3.914 ( 0.000 -0.000 0.000) 0.000 4.012 ( 0.000 -0.000 0.000) 0.000 4.036 ( 0.000 -0.000 0.000) 0.000 4.064 ( 0.000 -0.000 -0.000) 0.000 4.070 ( 0.000 -0.000 0.000) 0.000 4.091 ( 0.000 -0.000 0.000) 0.000 4.103 ( -0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 -0.000 -0.000) 0.000 4.192 ( 0.000 -0.000 0.000) 0.000 4.211 ( 0.000 -0.000 -0.000) 0.000 4.234 ( 0.000 -0.000 0.000) 0.000 4.260 ( 0.000 -0.000 0.000) 0.000 4.271 ( -0.000 0.000 -0.000) 0.000 4.310 ( 0.000 -0.000 -0.000) 0.000 4.351 ( 0.000 -0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 -0.000 -0.000) 0.000 4.388 ( -0.000 -0.000 -0.000) 0.000 4.427 ( 0.000 -0.000 0.000) 0.000 4.481 ( 0.000 -0.000 0.000) 0.000 4.554 ( 0.000 -0.000 -0.000) 0.000 4.565 ( -0.000 0.000 0.000) 0.000 4.616 ( 0.000 -0.000 0.000) 0.000 4.666 ( 0.000 -0.000 0.000) 0.000 4.742 ( 0.000 -0.000 0.000) 0.000 4.761 ( -0.000 0.000 -0.000) 0.000 4.770 ( 0.000 -0.000 0.000) 0.000 4.817 ( -0.000 0.000 -0.000) 0.000 4.820 ( 0.000 -0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.845 ( 0.000 -0.000 -0.000) 0.000 4.885 ( -0.000 0.000 -0.000) 0.000 4.939 ( 0.000 -0.000 -0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 4.993 ( 0.000 -0.000 0.000) 0.000 5.011 ( 0.000 -0.000 -0.000) 0.000 5.050 ( 0.000 -0.000 0.000) 0.000 5.081 ( -0.000 0.000 0.000) 0.000 5.081 ( 0.000 -0.000 -0.000) 0.000 5.118 ( 0.000 -0.000 0.000) 0.000 5.144 ( 0.000 -0.000 0.000) 0.000 5.179 ( 0.000 -0.000 -0.000) 0.000 5.221 ( 0.000 -0.000 0.000) 0.000 5.227 ( -0.000 0.000 0.000) 0.000 5.322 ( 0.000 -0.000 0.000) 0.000 5.365 ( 0.000 -0.000 -0.000) 0.000 5.382 ( 0.000 -0.000 0.000) 0.000 5.456 ( 0.000 -0.000 0.000) 0.000 5.581 ( 0.000 -0.000 0.000) 0.000 5.598 ( -0.000 0.000 0.000) 0.000 5.711 ( 0.000 -0.000 0.000) 0.000 5.738 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 14.590 14.590 0.000) 20.634 0.597 ( 15.758 15.758 0.000) 22.285 0.968 ( 24.713 24.713 0.000) 34.950 1.521 ( 1.377 1.377 0.000) 1.948 1.573 ( 4.341 4.341 0.000) 6.140 1.591 ( 3.388 3.388 0.000) 4.792 1.627 ( 4.066 4.066 -0.000) 5.751 1.815 ( -3.566 -3.566 0.000) 5.043 1.860 ( -3.569 -3.569 0.000) 5.047 1.913 ( -2.797 -2.797 0.000) 3.956 1.936 ( -0.608 -0.608 0.000) 0.860 2.021 ( -3.875 -3.875 0.000) 5.480 2.066 ( 3.249 3.249 0.000) 4.595 2.130 ( -0.185 -0.185 0.000) 0.262 2.189 ( -3.363 -3.363 0.000) 4.756 2.241 ( -1.991 -1.991 0.000) 2.816 2.268 ( 1.032 1.032 -0.000) 1.460 2.326 ( -0.420 -0.420 0.000) 0.594 2.352 ( -1.224 -1.224 -0.000) 1.731 2.362 ( 4.041 4.041 0.000) 5.715 2.392 ( -3.477 -3.477 0.000) 4.918 2.468 ( 1.678 1.678 0.000) 2.373 2.512 ( 0.211 0.211 0.000) 0.298 2.556 ( 2.699 2.699 -0.000) 3.817 2.565 ( 2.484 2.484 0.000) 3.512 2.598 ( 2.567 2.567 0.000) 3.631 2.702 ( 4.188 4.188 0.000) 5.923 2.713 ( 2.083 2.083 0.000) 2.945 2.741 ( 2.279 2.279 0.000) 3.223 2.749 ( 1.055 1.055 -0.000) 1.492 2.783 ( -0.449 -0.449 0.000) 0.635 2.836 ( 4.205 4.205 0.000) 5.947 2.853 ( -1.455 -1.455 0.000) 2.057 2.901 ( -1.084 -1.084 0.000) 1.533 2.959 ( -1.346 -1.346 0.000) 1.903 2.990 ( -0.443 -0.443 0.000) 0.627 2.995 ( 1.615 1.615 0.000) 2.284 3.024 ( -1.219 -1.219 -0.000) 1.724 3.033 ( -1.013 -1.013 -0.000) 1.433 3.057 ( 0.301 0.301 -0.000) 0.425 3.107 ( 1.805 1.805 -0.000) 2.553 3.151 ( -0.656 -0.656 0.000) 0.928 3.157 ( -1.227 -1.227 -0.000) 1.735 3.187 ( -0.500 -0.500 0.000) 0.707 3.200 ( 0.343 0.343 -0.000) 0.485 3.214 ( 0.388 0.388 0.000) 0.548 3.320 ( 0.427 0.427 0.000) 0.604 3.348 ( -2.890 -2.890 -0.000) 4.088 3.355 ( 0.789 0.789 0.000) 1.116 3.418 ( 0.915 0.915 0.000) 1.294 3.436 ( 0.277 0.277 -0.000) 0.392 3.489 ( -0.092 -0.092 0.000) 0.130 3.511 ( -2.170 -2.170 0.000) 3.069 3.576 ( -0.193 -0.193 0.000) 0.273 3.592 ( -4.620 -4.620 0.000) 6.533 3.604 ( -1.798 -1.798 0.000) 2.543 3.624 ( -3.999 -3.999 0.000) 5.656 3.628 ( -2.189 -2.189 0.000) 3.096 3.669 ( -0.280 -0.280 0.000) 0.396 3.712 ( -3.081 -3.081 -0.000) 4.357 3.751 ( -1.729 -1.729 -0.000) 2.445 3.754 ( -1.979 -1.979 0.000) 2.798 3.803 ( -0.147 -0.147 0.000) 0.208 3.841 ( -2.610 -2.610 -0.000) 3.691 3.868 ( -3.183 -3.183 0.000) 4.502 3.882 ( -4.763 -4.763 0.000) 6.737 3.939 ( -2.658 -2.658 0.000) 3.759 3.961 ( -1.871 -1.871 0.000) 2.646 3.995 ( -1.645 -1.645 -0.000) 2.326 4.005 ( -1.690 -1.690 -0.000) 2.390 4.009 ( -2.920 -2.920 0.000) 4.130 4.064 ( -0.604 -0.604 0.000) 0.854 4.075 ( -4.195 -4.195 0.000) 5.932 4.076 ( -2.097 -2.097 0.000) 2.965 4.105 ( -2.506 -2.506 0.000) 3.544 4.113 ( -0.927 -0.927 0.000) 1.311 4.180 ( -0.756 -0.756 -0.000) 1.069 4.199 ( -0.987 -0.987 0.000) 1.396 4.251 ( -1.837 -1.837 0.000) 2.597 4.273 ( 0.520 0.520 0.000) 0.735 4.301 ( -2.750 -2.750 -0.000) 3.889 4.335 ( -0.877 -0.877 -0.000) 1.240 4.380 ( 2.418 2.418 -0.000) 3.419 4.385 ( 4.479 4.479 0.000) 6.335 4.408 ( -1.114 -1.114 -0.000) 1.576 4.426 ( -1.165 -1.165 0.000) 1.648 4.447 ( -0.286 -0.286 0.000) 0.404 4.490 ( -0.379 -0.379 0.000) 0.536 4.550 ( 2.585 2.585 0.000) 3.655 4.588 ( 2.233 2.233 0.000) 3.158 4.614 ( 2.449 2.449 0.000) 3.463 4.619 ( 2.891 2.891 0.000) 4.088 4.644 ( 2.907 2.907 0.000) 4.112 4.714 ( 1.177 1.177 0.000) 1.664 4.726 ( -0.225 -0.225 0.000) 0.318 4.753 ( 2.076 2.076 0.000) 2.935 4.783 ( 1.125 1.125 -0.000) 1.592 4.825 ( -0.325 -0.325 0.000) 0.459 4.836 ( 3.377 3.377 0.000) 4.776 4.874 ( 3.564 3.564 0.000) 5.040 4.944 ( 3.663 3.663 0.000) 5.180 4.946 ( 0.853 0.853 -0.000) 1.207 4.984 ( 0.998 0.998 0.000) 1.411 5.006 ( 1.662 1.662 -0.000) 2.350 5.014 ( 0.984 0.984 0.000) 1.391 5.045 ( -1.157 -1.157 0.000) 1.637 5.114 ( 0.121 0.121 -0.000) 0.172 5.133 ( -0.764 -0.764 -0.000) 1.080 5.165 ( -0.556 -0.556 0.000) 0.786 5.204 ( 0.458 0.458 0.000) 0.647 5.249 ( 0.756 0.756 0.000) 1.070 5.286 ( 1.958 1.958 0.000) 2.768 5.297 ( 1.670 1.670 0.000) 2.362 5.339 ( 1.321 1.321 0.000) 1.868 5.365 ( 1.300 1.300 0.000) 1.838 5.402 ( -0.334 -0.334 0.000) 0.472 5.445 ( -1.828 -1.828 0.000) 2.585 5.562 ( -0.639 -0.639 0.000) 0.904 5.813 ( -4.699 -4.699 0.000) 6.645 5.913 ( -4.305 -4.305 0.000) 6.088 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -13.427 11.296 -8.463) 19.480 0.997 ( -14.588 9.288 -10.558) 20.262 1.365 ( -1.994 6.385 9.547) 11.657 1.445 ( -6.464 5.322 9.574) 12.718 1.550 ( 2.851 4.587 5.226) 7.515 1.592 ( 4.968 6.104 4.230) 8.935 1.688 ( -13.493 6.389 -8.099) 16.984 1.800 ( 2.689 -0.453 -4.690) 5.425 1.852 ( -2.055 -1.530 -2.544) 3.610 1.888 ( -2.630 -4.072 -3.629) 6.055 2.008 ( 2.377 -0.191 -4.667) 5.241 2.066 ( -0.787 -0.345 -7.007) 7.059 2.103 ( -2.171 -2.917 -0.246) 3.644 2.136 ( 2.968 -2.197 1.359) 3.935 2.179 ( 0.237 -0.217 -1.609) 1.641 2.227 ( -0.043 -3.287 1.096) 3.465 2.277 ( 0.945 -3.691 2.528) 4.572 2.296 ( 0.093 0.868 -0.666) 1.098 2.330 ( -3.253 -1.027 -0.183) 3.416 2.389 ( -0.578 2.263 -1.630) 2.849 2.441 ( -2.935 2.128 0.800) 3.712 2.487 ( -0.064 0.767 -0.844) 1.142 2.520 ( -0.379 0.393 3.387) 3.431 2.549 ( -1.804 2.412 3.360) 4.513 2.597 ( -3.312 2.514 2.258) 4.732 2.614 ( -0.804 3.949 3.775) 5.522 2.629 ( -2.093 0.080 4.823) 5.258 2.683 ( 0.961 -0.587 5.619) 5.731 2.716 ( -0.968 1.878 1.671) 2.694 2.745 ( -3.787 0.878 4.442) 5.903 2.795 ( -0.576 3.240 0.495) 3.328 2.825 ( -1.950 0.696 1.084) 2.337 2.864 ( 2.765 0.440 -1.584) 3.217 2.889 ( -1.754 2.998 1.108) 3.645 2.930 ( 0.778 1.772 0.574) 2.018 2.957 ( -2.725 1.032 0.346) 2.934 2.997 ( 4.514 2.477 -0.222) 5.154 3.015 ( 4.903 -0.264 -0.012) 4.910 3.041 ( -0.324 -0.410 0.650) 0.834 3.065 ( -0.457 -1.616 -0.870) 1.891 3.085 ( -0.007 -0.856 -2.100) 2.268 3.112 ( 0.203 0.287 -1.418) 1.461 3.169 ( 1.093 0.682 1.336) 1.856 3.187 ( 0.871 2.001 0.397) 2.218 3.228 ( -3.397 0.180 -0.485) 3.436 3.239 ( -1.293 0.063 -0.508) 1.391 3.286 ( -0.341 -1.377 1.741) 2.246 3.321 ( 1.704 -1.166 1.043) 2.313 3.368 ( 0.976 -1.785 0.410) 2.075 3.419 ( 1.445 -2.750 -1.435) 3.422 3.439 ( 1.773 -1.296 1.449) 2.631 3.463 ( 2.466 -2.282 0.672) 3.427 3.483 ( 0.610 1.345 -3.123) 3.454 3.524 ( 1.707 -0.705 -0.373) 1.884 3.542 ( 4.421 -1.091 -1.735) 4.873 3.560 ( 2.767 -0.407 -0.441) 2.831 3.585 ( 2.442 -2.586 -0.877) 3.663 3.631 ( 3.045 0.320 -1.144) 3.269 3.644 ( 2.520 -0.445 0.855) 2.698 3.674 ( -0.575 -0.697 -1.049) 1.384 3.698 ( 3.376 -0.828 -1.279) 3.704 3.729 ( 0.914 0.670 0.400) 1.202 3.763 ( 2.738 -3.451 -1.225) 4.572 3.782 ( 1.164 -1.432 -0.908) 2.056 3.812 ( 2.114 -1.518 -0.511) 2.652 3.854 ( 1.837 -4.519 -2.005) 5.274 3.889 ( 0.713 -3.289 -0.883) 3.479 3.916 ( 6.106 -2.286 1.971) 6.811 3.954 ( 1.358 -4.511 0.522) 4.740 3.982 ( 2.723 -4.376 1.203) 5.292 3.994 ( 1.185 -6.199 -1.036) 6.396 4.039 ( 1.647 -4.534 -1.799) 5.149 4.067 ( -1.415 -4.649 -3.291) 5.869 4.085 ( -0.138 -1.622 -0.005) 1.628 4.103 ( -0.209 -2.498 -1.292) 2.820 4.118 ( -0.953 -4.871 1.045) 5.072 4.157 ( 0.533 -1.569 -0.291) 1.683 4.176 ( 0.459 0.874 0.152) 0.999 4.218 ( -0.251 -1.237 1.932) 2.308 4.237 ( 0.990 0.322 3.015) 3.190 4.273 ( -0.825 -0.399 0.641) 1.119 4.284 ( 0.341 0.355 2.421) 2.470 4.313 ( -1.079 -1.357 -1.547) 2.324 4.375 ( 1.245 1.143 1.189) 2.066 4.401 ( 1.332 0.412 1.072) 1.758 4.425 ( -0.113 4.221 1.934) 4.644 4.453 ( -1.084 -0.796 1.380) 1.926 4.517 ( 0.064 -0.614 -1.178) 1.330 4.581 ( -1.732 2.260 1.214) 3.095 4.601 ( -1.946 4.237 0.556) 4.696 4.625 ( -2.942 3.887 -0.931) 4.963 4.680 ( -2.579 1.569 0.199) 3.025 4.713 ( -1.652 3.748 1.063) 4.231 4.729 ( -3.777 1.695 0.843) 4.225 4.767 ( -2.881 0.525 -0.153) 2.933 4.788 ( -1.080 0.635 0.132) 1.260 4.822 ( -1.995 1.624 0.416) 2.606 4.840 ( 0.041 1.126 -0.331) 1.174 4.888 ( -1.771 2.076 -1.046) 2.922 4.913 ( -0.057 1.851 0.139) 1.857 4.928 ( 1.673 2.370 1.776) 3.402 4.975 ( -0.103 1.176 -0.345) 1.230 4.995 ( -1.209 1.116 0.114) 1.649 5.034 ( -2.435 -0.369 0.994) 2.656 5.056 ( -0.124 2.619 -1.427) 2.985 5.086 ( 0.289 0.831 -1.378) 1.635 5.109 ( -0.525 0.057 -1.697) 1.777 5.126 ( -0.037 0.656 -1.321) 1.475 5.165 ( 0.345 -0.459 1.089) 1.231 5.192 ( 2.571 1.741 0.975) 3.255 5.224 ( 0.813 0.641 2.902) 3.081 5.243 ( -0.112 0.154 0.880) 0.901 5.330 ( -1.128 1.599 -0.661) 2.065 5.362 ( 0.498 0.238 0.632) 0.839 5.406 ( -1.231 0.607 -0.799) 1.588 5.433 ( -2.004 1.414 -1.251) 2.753 5.444 ( -3.090 -0.550 -0.185) 3.144 5.570 ( -5.035 -2.645 1.419) 5.862 5.716 ( 7.871 -4.054 -1.799) 9.035 5.815 ( 6.881 -4.744 0.308) 8.364 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 13.684 13.684 0.000) 19.352 1.164 ( 14.437 14.437 -0.000) 20.417 1.579 ( 1.481 1.481 0.000) 2.094 1.600 ( 1.945 1.945 0.000) 2.750 1.690 ( -0.812 -0.812 0.000) 1.148 1.756 ( 1.026 1.026 0.000) 1.451 1.792 ( 0.387 0.387 0.000) 0.547 1.806 ( 2.754 2.754 0.000) 3.895 1.834 ( 10.165 10.165 -0.000) 14.375 1.844 ( 2.600 2.600 0.000) 3.678 1.923 ( 1.105 1.105 -0.000) 1.562 1.957 ( 2.594 2.594 -0.000) 3.669 1.965 ( -6.446 -6.446 0.000) 9.116 2.081 ( -4.584 -4.584 -0.000) 6.483 2.091 ( -0.913 -0.913 0.000) 1.291 2.215 ( -2.688 -2.688 0.000) 3.802 2.243 ( -2.446 -2.446 0.000) 3.459 2.284 ( 0.274 0.274 0.000) 0.387 2.298 ( 3.687 3.687 0.000) 5.214 2.453 ( 4.508 4.508 -0.000) 6.375 2.495 ( 2.154 2.154 0.000) 3.046 2.498 ( 0.212 0.212 0.000) 0.300 2.534 ( 1.449 1.449 0.000) 2.049 2.640 ( 1.538 1.538 -0.000) 2.176 2.648 ( -1.789 -1.789 0.000) 2.530 2.697 ( 0.525 0.525 0.000) 0.743 2.709 ( -1.437 -1.437 0.000) 2.033 2.717 ( 0.019 0.019 0.000) 0.027 2.764 ( 1.019 1.019 -0.000) 1.442 2.806 ( 0.780 0.780 0.000) 1.103 2.854 ( 2.869 2.869 0.000) 4.058 2.868 ( 1.267 1.267 0.000) 1.792 2.897 ( -1.727 -1.727 0.000) 2.442 2.910 ( -0.333 -0.333 0.000) 0.470 2.930 ( 1.274 1.274 0.000) 1.802 2.996 ( 0.556 0.556 0.000) 0.787 3.013 ( 0.375 0.375 -0.000) 0.530 3.022 ( -0.453 -0.453 0.000) 0.641 3.047 ( 1.088 1.088 0.000) 1.539 3.066 ( 1.936 1.936 0.000) 2.738 3.078 ( 1.283 1.283 -0.000) 1.815 3.125 ( -0.179 -0.179 0.000) 0.254 3.177 ( -1.677 -1.677 0.000) 2.372 3.188 ( -0.717 -0.717 0.000) 1.014 3.222 ( -2.045 -2.045 0.000) 2.892 3.227 ( -2.267 -2.267 0.000) 3.206 3.274 ( 0.582 0.582 -0.000) 0.824 3.310 ( -0.188 -0.188 -0.000) 0.266 3.343 ( 2.242 2.242 0.000) 3.170 3.388 ( -1.117 -1.117 0.000) 1.580 3.399 ( -0.253 -0.253 0.000) 0.357 3.447 ( -2.736 -2.736 0.000) 3.869 3.457 ( 0.443 0.443 0.000) 0.626 3.477 ( -3.064 -3.064 0.000) 4.333 3.509 ( -1.717 -1.717 0.000) 2.429 3.534 ( 0.307 0.307 0.000) 0.435 3.560 ( 0.192 0.192 0.000) 0.272 3.579 ( -1.411 -1.411 0.000) 1.995 3.646 ( -4.121 -4.121 -0.000) 5.827 3.657 ( -2.326 -2.326 -0.000) 3.289 3.657 ( -2.794 -2.794 0.000) 3.951 3.695 ( -1.779 -1.779 0.000) 2.516 3.722 ( -2.847 -2.847 -0.000) 4.026 3.731 ( -0.265 -0.265 0.000) 0.375 3.752 ( -0.413 -0.413 0.000) 0.584 3.823 ( -2.287 -2.287 0.000) 3.234 3.825 ( -4.795 -4.795 -0.000) 6.781 3.854 ( -7.030 -7.030 0.000) 9.942 3.865 ( -4.260 -4.260 -0.000) 6.025 3.879 ( 2.411 2.411 0.000) 3.410 3.887 ( -4.963 -4.963 -0.000) 7.019 3.921 ( -1.501 -1.501 0.000) 2.123 3.976 ( -0.039 -0.039 0.000) 0.055 4.021 ( -1.424 -1.424 0.000) 2.014 4.055 ( 0.100 0.100 0.000) 0.141 4.098 ( -0.939 -0.939 -0.000) 1.328 4.158 ( -0.412 -0.412 0.000) 0.583 4.187 ( -2.260 -2.260 0.000) 3.196 4.221 ( 2.147 2.147 -0.000) 3.036 4.249 ( 0.791 0.791 0.000) 1.119 4.299 ( -0.275 -0.275 0.000) 0.389 4.308 ( 0.272 0.272 0.000) 0.385 4.358 ( -1.157 -1.157 0.000) 1.636 4.386 ( -0.463 -0.463 0.000) 0.655 4.401 ( -1.019 -1.019 0.000) 1.441 4.431 ( -0.470 -0.470 0.000) 0.665 4.495 ( -0.445 -0.445 -0.000) 0.629 4.555 ( -0.753 -0.753 0.000) 1.065 4.593 ( 3.087 3.087 -0.000) 4.365 4.649 ( 2.595 2.595 0.000) 3.670 4.709 ( 2.795 2.795 0.000) 3.953 4.715 ( 1.678 1.678 0.000) 2.373 4.725 ( 1.579 1.579 -0.000) 2.233 4.803 ( 0.190 0.190 -0.000) 0.268 4.804 ( 4.028 4.028 -0.000) 5.697 4.817 ( 0.107 0.107 -0.000) 0.151 4.836 ( 2.437 2.437 0.000) 3.447 4.839 ( 2.298 2.298 0.000) 3.250 4.946 ( 0.271 0.271 0.000) 0.384 4.947 ( 1.844 1.844 -0.000) 2.607 4.965 ( -1.631 -1.631 -0.000) 2.306 5.000 ( 0.512 0.512 0.000) 0.725 5.008 ( 2.795 2.795 0.000) 3.953 5.037 ( -2.046 -2.046 0.000) 2.893 5.060 ( 1.342 1.342 0.000) 1.898 5.081 ( -0.285 -0.285 0.000) 0.403 5.118 ( 0.248 0.248 0.000) 0.351 5.124 ( 0.822 0.822 -0.000) 1.162 5.158 ( 2.611 2.611 0.000) 3.693 5.188 ( -1.463 -1.463 0.000) 2.068 5.255 ( 0.299 0.299 0.000) 0.423 5.292 ( -1.245 -1.245 -0.000) 1.760 5.351 ( 1.448 1.448 0.000) 2.047 5.361 ( -2.015 -2.015 0.000) 2.850 5.416 ( 2.001 2.001 0.000) 2.830 5.436 ( 2.750 2.750 0.000) 3.890 5.475 ( 1.760 1.760 -0.000) 2.488 5.540 ( -0.343 -0.343 -0.000) 0.485 5.606 ( -5.300 -5.300 0.000) 7.496 5.721 ( -5.298 -5.298 -0.000) 7.493 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -5.756 -5.756 -0.000) 8.140 1.528 ( 5.756 5.756 0.000) 8.140 1.577 ( -0.210 -0.210 0.000) 0.298 1.577 ( 0.210 0.210 0.000) 0.298 1.710 ( -3.459 -3.459 0.000) 4.891 1.710 ( 3.459 3.459 0.000) 4.891 1.773 ( -2.640 -2.640 -0.000) 3.734 1.773 ( 2.640 2.640 0.000) 3.734 1.810 ( -4.868 -4.868 -0.000) 6.884 1.810 ( 4.868 4.868 0.000) 6.884 1.927 ( -1.099 -1.099 0.000) 1.555 1.927 ( 1.099 1.099 -0.000) 1.555 1.987 ( -0.173 -0.173 -0.000) 0.244 1.987 ( 0.173 0.173 0.000) 0.244 2.238 ( -3.061 -3.061 0.000) 4.330 2.238 ( 3.061 3.061 0.000) 4.330 2.290 ( -5.267 -5.267 -0.000) 7.449 2.290 ( 5.267 5.267 0.000) 7.449 2.440 ( -7.063 -7.063 0.000) 9.988 2.440 ( 7.063 7.063 0.000) 9.988 2.512 ( -0.543 -0.543 0.000) 0.768 2.512 ( 0.543 0.543 0.000) 0.768 2.605 ( -0.720 -0.720 -0.000) 1.018 2.605 ( 0.720 0.720 -0.000) 1.018 2.662 ( -1.852 -1.852 0.000) 2.619 2.662 ( 1.852 1.852 0.000) 2.619 2.697 ( -0.962 -0.962 0.000) 1.360 2.697 ( 0.962 0.962 0.000) 1.360 2.807 ( -0.269 -0.269 0.000) 0.380 2.807 ( 0.269 0.269 0.000) 0.380 2.882 ( -0.979 -0.979 0.000) 1.384 2.882 ( 0.979 0.979 -0.000) 1.384 2.938 ( -3.036 -3.036 0.000) 4.293 2.938 ( 3.036 3.036 0.000) 4.293 2.958 ( -2.050 -2.050 0.000) 2.899 2.958 ( 2.050 2.050 0.000) 2.899 3.030 ( -2.067 -2.067 0.000) 2.924 3.030 ( 2.067 2.067 0.000) 2.924 3.059 ( -1.862 -1.862 0.000) 2.633 3.059 ( 1.862 1.862 0.000) 2.633 3.090 ( -1.482 -1.482 -0.000) 2.096 3.090 ( 1.482 1.482 0.000) 2.096 3.166 ( -0.141 -0.141 0.000) 0.199 3.166 ( 0.141 0.141 0.000) 0.199 3.204 ( -0.430 -0.430 0.000) 0.608 3.204 ( 0.430 0.430 0.000) 0.608 3.284 ( -0.633 -0.633 -0.000) 0.895 3.284 ( 0.633 0.633 0.000) 0.895 3.338 ( -0.703 -0.703 0.000) 0.995 3.338 ( 0.703 0.703 0.000) 0.995 3.412 ( -2.325 -2.325 0.000) 3.289 3.412 ( 2.325 2.325 -0.000) 3.289 3.498 ( -0.149 -0.149 0.000) 0.211 3.498 ( 0.149 0.149 -0.000) 0.211 3.534 ( -0.882 -0.882 0.000) 1.247 3.534 ( 0.882 0.882 0.000) 1.247 3.548 ( -0.663 -0.663 -0.000) 0.938 3.548 ( 0.663 0.663 -0.000) 0.938 3.582 ( -2.084 -2.084 0.000) 2.947 3.582 ( 2.084 2.084 0.000) 2.947 3.606 ( -1.174 -1.174 0.000) 1.660 3.606 ( 1.174 1.174 0.000) 1.660 3.638 ( -1.936 -1.936 0.000) 2.737 3.638 ( 1.936 1.936 -0.000) 2.737 3.727 ( -0.238 -0.238 0.000) 0.337 3.727 ( 0.238 0.238 0.000) 0.337 3.746 ( -1.216 -1.216 0.000) 1.720 3.746 ( 1.216 1.216 -0.000) 1.720 3.794 ( -0.575 -0.575 0.000) 0.813 3.794 ( 0.575 0.575 -0.000) 0.813 3.923 ( -1.032 -1.032 -0.000) 1.459 3.923 ( 1.032 1.032 0.000) 1.459 4.029 ( -2.183 -2.183 0.000) 3.087 4.029 ( 2.183 2.183 -0.000) 3.087 4.066 ( -3.169 -3.169 -0.000) 4.482 4.066 ( 3.169 3.169 0.000) 4.482 4.113 ( -0.769 -0.769 0.000) 1.087 4.113 ( 0.769 0.769 0.000) 1.087 4.265 ( -0.669 -0.669 0.000) 0.946 4.265 ( 0.669 0.669 0.000) 0.946 4.336 ( -3.647 -3.647 -0.000) 5.157 4.336 ( 3.647 3.647 0.000) 5.157 4.349 ( -0.746 -0.746 0.000) 1.056 4.349 ( 0.746 0.746 0.000) 1.056 4.421 ( -1.169 -1.169 0.000) 1.653 4.421 ( 1.169 1.169 0.000) 1.653 4.447 ( -0.832 -0.832 0.000) 1.176 4.447 ( 0.832 0.832 0.000) 1.176 4.700 ( -1.160 -1.160 -0.000) 1.640 4.700 ( 1.160 1.160 0.000) 1.640 4.753 ( -1.502 -1.502 0.000) 2.123 4.753 ( 1.502 1.502 0.000) 2.123 4.804 ( -1.351 -1.351 0.000) 1.911 4.804 ( 1.351 1.351 0.000) 1.911 4.853 ( -4.023 -4.023 0.000) 5.689 4.853 ( 4.023 4.023 0.000) 5.689 4.886 ( -0.393 -0.393 -0.000) 0.556 4.886 ( 0.393 0.393 0.000) 0.556 4.917 ( -1.412 -1.412 0.000) 1.997 4.917 ( 1.412 1.412 -0.000) 1.997 4.985 ( -0.970 -0.970 0.000) 1.372 4.985 ( 0.970 0.970 -0.000) 1.372 5.039 ( -1.325 -1.325 -0.000) 1.874 5.039 ( 1.325 1.325 0.000) 1.874 5.080 ( -0.607 -0.607 -0.000) 0.859 5.080 ( 0.607 0.607 0.000) 0.859 5.120 ( -0.502 -0.502 0.000) 0.710 5.120 ( 0.502 0.502 0.000) 0.710 5.210 ( -1.378 -1.378 0.000) 1.948 5.210 ( 1.378 1.378 0.000) 1.948 5.268 ( -0.175 -0.175 0.000) 0.247 5.268 ( 0.175 0.175 -0.000) 0.247 5.326 ( -2.250 -2.250 0.000) 3.182 5.326 ( 2.250 2.250 0.000) 3.182 5.473 ( -0.846 -0.846 0.000) 1.197 5.473 ( 0.846 0.846 0.000) 1.197 5.525 ( -0.825 -0.825 0.000) 1.167 5.525 ( 0.825 0.825 -0.000) 1.167 5.559 ( -2.948 -2.948 0.000) 4.168 5.559 ( 2.948 2.948 0.000) 4.168 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -19.237 0.000 0.000) 19.237 0.390 ( -20.544 0.000 0.000) 20.544 0.727 ( -38.137 0.000 0.000) 38.137 1.499 ( -0.473 0.000 0.000) 0.473 1.515 ( -4.112 0.000 0.000) 4.112 1.567 ( -0.378 0.000 0.000) 0.378 1.589 ( -4.630 0.000 0.000) 4.630 1.862 ( 2.080 -0.000 -0.000) 2.080 1.871 ( 7.385 -0.000 -0.000) 7.385 1.935 ( 4.637 -0.000 -0.000) 4.637 1.963 ( -1.458 0.000 0.000) 1.458 2.000 ( 3.814 -0.000 -0.000) 3.814 2.072 ( -1.929 0.000 0.000) 1.929 2.155 ( -3.045 0.000 0.000) 3.045 2.203 ( 3.107 -0.000 -0.000) 3.107 2.278 ( 2.678 -0.000 -0.000) 2.678 2.280 ( -1.084 0.000 0.000) 1.084 2.308 ( -2.974 0.000 0.000) 2.974 2.357 ( -1.267 0.000 0.000) 1.267 2.375 ( -1.613 0.000 0.000) 1.613 2.406 ( 0.070 -0.000 -0.000) 0.070 2.428 ( 3.184 -0.000 -0.000) 3.184 2.493 ( 0.045 -0.000 -0.000) 0.045 2.547 ( -3.200 0.000 0.000) 3.200 2.558 ( -0.854 0.000 0.000) 0.854 2.600 ( -3.353 0.000 0.000) 3.353 2.610 ( -3.229 0.000 0.000) 3.229 2.665 ( -3.265 0.000 0.000) 3.265 2.718 ( -7.716 0.000 0.000) 7.716 2.761 ( 0.336 -0.000 -0.000) 0.336 2.779 ( -1.703 0.000 0.000) 1.703 2.781 ( 4.086 -0.000 -0.000) 4.086 2.900 ( -1.949 0.000 0.000) 1.949 2.923 ( -0.539 0.000 0.000) 0.539 2.956 ( 2.174 -0.000 -0.000) 2.174 2.962 ( 0.910 -0.000 -0.000) 0.910 2.980 ( 0.095 -0.000 -0.000) 0.095 3.033 ( -0.402 0.000 0.000) 0.402 3.055 ( -0.780 0.000 0.000) 0.780 3.074 ( -0.193 0.000 0.000) 0.193 3.089 ( -1.298 0.000 0.000) 1.298 3.135 ( 0.527 -0.000 -0.000) 0.527 3.159 ( 4.432 -0.000 -0.000) 4.432 3.160 ( 4.024 -0.000 -0.000) 4.024 3.211 ( -0.007 0.000 0.000) 0.007 3.290 ( -4.176 0.000 0.000) 4.176 3.301 ( 1.491 -0.000 -0.000) 1.491 3.333 ( -1.718 0.000 0.000) 1.718 3.380 ( -3.468 0.000 0.000) 3.468 3.384 ( 0.735 -0.000 -0.000) 0.735 3.436 ( 2.465 -0.000 -0.000) 2.465 3.497 ( 1.365 -0.000 -0.000) 1.365 3.526 ( 1.408 -0.000 -0.000) 1.408 3.561 ( -1.968 0.000 0.000) 1.968 3.630 ( 4.658 -0.000 -0.000) 4.658 3.633 ( 3.593 -0.000 -0.000) 3.593 3.656 ( 4.363 -0.000 -0.000) 4.363 3.665 ( 3.708 -0.000 -0.000) 3.708 3.693 ( 2.343 -0.000 -0.000) 2.343 3.731 ( 7.745 -0.000 -0.000) 7.745 3.751 ( 1.404 -0.000 -0.000) 1.404 3.771 ( 3.817 -0.000 -0.000) 3.817 3.804 ( 0.900 -0.000 -0.000) 0.900 3.876 ( 4.249 -0.000 -0.000) 4.249 3.880 ( 5.241 -0.000 -0.000) 5.241 3.941 ( 3.669 -0.000 -0.000) 3.669 3.958 ( 0.808 -0.000 -0.000) 0.808 3.973 ( -3.179 0.000 0.000) 3.179 4.018 ( 1.463 -0.000 -0.000) 1.463 4.047 ( -1.451 0.000 0.000) 1.451 4.050 ( 1.635 -0.000 -0.000) 1.635 4.071 ( 2.291 -0.000 -0.000) 2.291 4.096 ( 0.907 -0.000 -0.000) 0.907 4.143 ( 2.282 -0.000 -0.000) 2.282 4.159 ( -0.206 0.000 0.000) 0.206 4.161 ( 2.276 -0.000 -0.000) 2.276 4.168 ( -1.863 0.000 0.000) 1.863 4.214 ( -1.077 0.000 0.000) 1.077 4.260 ( 3.385 -0.000 -0.000) 3.385 4.271 ( -0.709 0.000 0.000) 0.709 4.292 ( 2.309 -0.000 -0.000) 2.309 4.324 ( -0.533 0.000 0.000) 0.533 4.341 ( -1.670 0.000 0.000) 1.670 4.382 ( 2.683 -0.000 -0.000) 2.683 4.405 ( 1.402 -0.000 -0.000) 1.402 4.448 ( -0.196 0.000 0.000) 0.196 4.485 ( -2.429 0.000 0.000) 2.429 4.511 ( 0.845 -0.000 -0.000) 0.845 4.513 ( -1.720 0.000 0.000) 1.720 4.538 ( -3.322 0.000 0.000) 3.322 4.563 ( -3.535 0.000 0.000) 3.535 4.578 ( -1.907 0.000 0.000) 1.907 4.658 ( -1.960 0.000 0.000) 1.960 4.686 ( -0.258 0.000 0.000) 0.258 4.713 ( -0.280 0.000 0.000) 0.280 4.738 ( 0.299 -0.000 -0.000) 0.299 4.775 ( -4.164 0.000 0.000) 4.164 4.780 ( -1.994 0.000 0.000) 1.994 4.827 ( -0.619 0.000 0.000) 0.619 4.852 ( -3.849 0.000 0.000) 3.849 4.911 ( -3.627 0.000 0.000) 3.627 4.945 ( 0.074 -0.000 -0.000) 0.074 4.946 ( -0.577 0.000 0.000) 0.577 4.983 ( -1.434 0.000 0.000) 1.434 5.001 ( -1.246 0.000 0.000) 1.246 5.066 ( 1.142 -0.000 -0.000) 1.142 5.118 ( 3.182 -0.000 -0.000) 3.182 5.127 ( -0.538 0.000 0.000) 0.538 5.165 ( 0.803 -0.000 -0.000) 0.803 5.205 ( -4.321 0.000 0.000) 4.321 5.240 ( -0.993 0.000 0.000) 0.993 5.254 ( -1.769 0.000 0.000) 1.769 5.276 ( 0.257 -0.000 -0.000) 0.257 5.329 ( -0.465 0.000 0.000) 0.465 5.352 ( -1.954 0.000 0.000) 1.954 5.409 ( -0.775 0.000 0.000) 0.775 5.466 ( 3.316 -0.000 -0.000) 3.316 5.576 ( -0.699 0.000 0.000) 0.699 5.859 ( 4.944 -0.000 -0.000) 4.944 5.959 ( 4.176 -0.000 -0.000) 4.176 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 14.501 -0.000 10.381) 17.833 0.911 ( 16.005 -0.000 12.387) 20.238 1.300 ( 2.510 -0.000 -10.727) 11.017 1.397 ( 4.362 -0.000 -10.217) 11.109 1.495 ( -0.291 -0.000 -2.877) 2.892 1.527 ( 4.617 -0.000 -0.833) 4.692 1.623 ( 5.657 -0.000 4.958) 7.522 1.809 ( -6.252 0.000 5.724) 8.476 1.890 ( 3.498 -0.000 3.277) 4.793 1.907 ( -2.119 0.000 6.869) 7.188 1.994 ( -0.447 0.000 3.503) 3.531 2.065 ( 2.003 0.000 6.172) 6.489 2.149 ( 0.205 -0.000 -1.045) 1.065 2.166 ( 2.268 -0.000 -2.189) 3.152 2.180 ( -1.227 0.000 -1.447) 1.898 2.242 ( 0.398 -0.000 -2.136) 2.173 2.304 ( 1.270 -0.000 -2.017) 2.384 2.321 ( -0.405 -0.000 -2.614) 2.646 2.343 ( 1.982 -0.000 -1.181) 2.307 2.361 ( 0.373 0.000 3.023) 3.046 2.440 ( 2.242 -0.000 -1.493) 2.693 2.469 ( 3.398 -0.000 0.799) 3.491 2.497 ( -0.569 -0.000 -2.085) 2.161 2.527 ( 0.706 -0.000 -3.186) 3.263 2.558 ( 4.954 -0.000 -4.689) 6.821 2.605 ( 0.838 -0.000 1.349) 1.588 2.628 ( 1.332 -0.000 -2.726) 3.034 2.686 ( 0.308 -0.000 -2.651) 2.669 2.693 ( -0.414 -0.000 -8.355) 8.365 2.735 ( 1.757 -0.000 -2.606) 3.143 2.769 ( 2.987 -0.000 -2.211) 3.717 2.780 ( 1.854 -0.000 2.140) 2.831 2.852 ( -2.939 0.000 -2.079) 3.600 2.896 ( -1.847 0.000 -1.869) 2.628 2.914 ( 1.052 -0.000 -0.153) 1.063 2.948 ( -0.672 0.000 0.937) 1.154 2.960 ( -4.252 0.000 -0.508) 4.283 3.017 ( -3.879 0.000 0.513) 3.912 3.052 ( 1.211 -0.000 -0.361) 1.264 3.083 ( -1.750 0.000 3.537) 3.946 3.102 ( -0.495 0.000 2.184) 2.239 3.104 ( 0.500 -0.000 0.281) 0.574 3.149 ( -1.293 0.000 -1.445) 1.939 3.162 ( 2.187 -0.000 0.867) 2.352 3.222 ( 2.809 -0.000 -1.162) 3.040 3.243 ( 2.457 -0.000 -1.265) 2.764 3.300 ( -2.681 0.000 -2.999) 4.023 3.346 ( 1.566 -0.000 -1.854) 2.427 3.403 ( -1.611 0.000 0.335) 1.646 3.427 ( -0.644 0.000 1.654) 1.775 3.436 ( -3.403 0.000 0.593) 3.454 3.472 ( -1.799 0.000 3.133) 3.612 3.489 ( -3.780 0.000 0.626) 3.831 3.529 ( -3.658 0.000 0.073) 3.659 3.552 ( -5.404 0.000 1.610) 5.639 3.584 ( -1.538 0.000 0.295) 1.566 3.602 ( -2.587 0.000 -1.857) 3.185 3.624 ( -1.978 0.000 0.313) 2.002 3.645 ( -1.329 0.000 2.645) 2.960 3.660 ( -2.101 0.000 2.801) 3.501 3.715 ( -1.442 0.000 -0.294) 1.472 3.732 ( -0.881 0.000 0.153) 0.895 3.779 ( -5.084 0.000 2.863) 5.835 3.792 ( -1.977 0.000 -0.437) 2.025 3.841 ( 0.437 0.000 2.389) 2.428 3.885 ( -3.733 0.000 1.976) 4.224 3.945 ( -3.554 0.000 -1.336) 3.797 3.952 ( -2.879 0.000 -0.582) 2.937 3.997 ( 0.522 -0.000 0.345) 0.626 4.044 ( -0.338 0.000 1.553) 1.589 4.049 ( 0.076 -0.000 -0.802) 0.806 4.066 ( 0.191 -0.000 -1.669) 1.680 4.089 ( 0.041 -0.000 -1.095) 1.096 4.126 ( -0.171 0.000 0.714) 0.734 4.160 ( -2.260 0.000 -0.493) 2.313 4.165 ( 2.249 -0.000 0.722) 2.362 4.170 ( -0.773 0.000 0.381) 0.862 4.183 ( 1.158 -0.000 1.890) 2.217 4.218 ( -0.719 -0.000 -6.946) 6.983 4.243 ( 0.497 -0.000 0.468) 0.683 4.308 ( -0.600 0.000 0.032) 0.601 4.321 ( 1.945 -0.000 1.733) 2.605 4.338 ( -1.277 0.000 -1.877) 2.270 4.347 ( 1.515 -0.000 1.162) 1.909 4.364 ( 0.249 -0.000 0.347) 0.427 4.407 ( -0.116 -0.000 -4.202) 4.203 4.439 ( -1.672 0.000 -0.047) 1.673 4.494 ( -0.628 -0.000 -2.489) 2.567 4.529 ( 2.495 -0.000 -5.036) 5.620 4.562 ( 0.676 -0.000 1.325) 1.487 4.597 ( 2.410 -0.000 2.332) 3.353 4.645 ( 1.663 -0.000 0.438) 1.719 4.690 ( 3.315 -0.000 -0.870) 3.427 4.712 ( 3.533 -0.000 -0.814) 3.626 4.768 ( 1.582 -0.000 -0.481) 1.654 4.780 ( 2.415 -0.000 -1.540) 2.864 4.804 ( 1.136 0.000 2.656) 2.889 4.826 ( 0.272 0.000 1.430) 1.456 4.876 ( -1.942 0.000 -1.917) 2.729 4.888 ( 1.835 -0.000 -0.645) 1.945 4.898 ( 2.336 -0.000 1.019) 2.548 4.951 ( 1.177 -0.000 -0.305) 1.216 4.995 ( 1.012 -0.000 -1.296) 1.644 5.011 ( -1.406 0.000 2.959) 3.276 5.055 ( 0.358 -0.000 -0.432) 0.561 5.071 ( 2.233 -0.000 1.448) 2.662 5.097 ( -0.177 0.000 0.803) 0.822 5.128 ( -2.688 0.000 1.708) 3.184 5.146 ( 0.472 -0.000 -0.787) 0.918 5.187 ( -2.408 0.000 -3.550) 4.290 5.220 ( -0.422 0.000 -0.740) 0.852 5.241 ( 0.015 -0.000 -2.362) 2.362 5.315 ( 1.435 -0.000 1.589) 2.140 5.352 ( -0.196 0.000 -0.429) 0.472 5.398 ( -0.089 0.000 0.677) 0.683 5.425 ( 2.280 -0.000 1.194) 2.573 5.456 ( 5.096 -0.000 0.001) 5.096 5.598 ( 5.817 -0.000 -1.946) 6.134 5.757 ( -8.645 0.000 1.909) 8.853 5.864 ( -7.714 0.000 0.174) 7.716 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.000 12.755 -0.000) 12.755 1.190 ( 0.000 6.856 0.000) 6.856 1.295 ( 0.000 5.617 0.000) 5.617 1.403 ( 0.000 4.779 0.000) 4.779 1.517 ( 0.000 8.144 -0.000) 8.144 1.575 ( 0.000 2.629 0.000) 2.629 1.741 ( 0.000 1.299 0.000) 1.299 1.853 ( 0.000 0.341 -0.000) 0.341 1.921 ( 0.000 -2.398 0.000) 2.398 1.935 ( 0.000 2.660 -0.000) 2.660 2.039 ( 0.000 -3.271 0.000) 3.271 2.046 ( 0.000 -2.935 0.000) 2.935 2.125 ( -0.000 -0.554 -0.000) 0.554 2.135 ( 0.000 -1.874 0.000) 1.874 2.171 ( 0.000 -1.400 0.000) 1.400 2.234 ( 0.000 -3.314 0.000) 3.314 2.239 ( 0.000 0.014 -0.000) 0.014 2.307 ( 0.000 -2.568 0.000) 2.568 2.344 ( 0.000 0.937 0.000) 0.937 2.434 ( 0.000 0.492 0.000) 0.492 2.450 ( 0.000 -0.230 0.000) 0.230 2.462 ( 0.000 2.718 0.000) 2.718 2.531 ( 0.000 2.324 0.000) 2.324 2.557 ( 0.000 0.281 0.000) 0.281 2.599 ( 0.000 0.586 0.000) 0.586 2.617 ( 0.000 2.270 0.000) 2.270 2.647 ( 0.000 0.422 0.000) 0.422 2.716 ( 0.000 2.917 -0.000) 2.917 2.732 ( -0.000 4.362 0.000) 4.362 2.775 ( 0.000 1.957 0.000) 1.957 2.776 ( 0.000 1.370 -0.000) 1.370 2.814 ( 0.000 -0.454 0.000) 0.454 2.858 ( 0.000 3.733 -0.000) 3.733 2.889 ( 0.000 3.285 -0.000) 3.285 2.908 ( 0.000 -0.611 0.000) 0.611 2.959 ( 0.000 1.854 0.000) 1.854 2.994 ( 0.000 0.122 -0.000) 0.122 2.999 ( -0.000 2.415 0.000) 2.415 3.041 ( 0.000 0.869 0.000) 0.869 3.054 ( 0.000 -0.204 0.000) 0.204 3.097 ( 0.000 0.012 0.000) 0.012 3.117 ( -0.000 -1.098 0.000) 1.098 3.147 ( 0.000 1.557 0.000) 1.557 3.202 ( 0.000 -2.850 0.000) 2.850 3.248 ( -0.000 -2.791 0.000) 2.791 3.256 ( 0.000 -0.544 0.000) 0.544 3.287 ( 0.000 -1.666 0.000) 1.666 3.299 ( -0.000 1.720 -0.000) 1.720 3.379 ( -0.000 -0.378 0.000) 0.378 3.386 ( 0.000 -0.276 0.000) 0.276 3.410 ( 0.000 2.075 0.000) 2.075 3.461 ( -0.000 0.427 0.000) 0.427 3.470 ( 0.000 -0.665 0.000) 0.665 3.473 ( 0.000 -0.896 0.000) 0.896 3.509 ( 0.000 -1.222 -0.000) 1.222 3.524 ( 0.000 -2.022 0.000) 2.022 3.563 ( 0.000 -1.834 0.000) 1.834 3.617 ( 0.000 -0.052 0.000) 0.052 3.622 ( 0.000 -1.501 0.000) 1.501 3.657 ( 0.000 -0.370 0.000) 0.370 3.665 ( 0.000 -0.765 0.000) 0.765 3.719 ( 0.000 -1.027 0.000) 1.027 3.744 ( 0.000 -0.236 0.000) 0.236 3.774 ( -0.000 -2.040 0.000) 2.040 3.810 ( 0.000 -2.677 0.000) 2.677 3.830 ( -0.000 -3.760 -0.000) 3.760 3.847 ( 0.000 -4.398 0.000) 4.398 3.872 ( 0.000 -0.403 -0.000) 0.403 3.950 ( 0.000 -8.459 -0.000) 8.459 3.955 ( 0.000 -5.597 0.000) 5.597 3.991 ( 0.000 -5.397 0.000) 5.397 4.014 ( 0.000 -4.502 0.000) 4.502 4.088 ( 0.000 -3.181 0.000) 3.181 4.092 ( 0.000 -3.239 -0.000) 3.239 4.098 ( 0.000 -4.367 -0.000) 4.367 4.128 ( 0.000 -4.369 0.000) 4.369 4.152 ( 0.000 -1.645 0.000) 1.645 4.174 ( 0.000 -0.335 0.000) 0.335 4.223 ( 0.000 -0.861 0.000) 0.861 4.225 ( 0.000 0.063 0.000) 0.063 4.280 ( 0.000 1.732 0.000) 1.732 4.287 ( 0.000 0.912 -0.000) 0.912 4.332 ( 0.000 0.386 0.000) 0.386 4.347 ( -0.000 -1.336 0.000) 1.336 4.384 ( 0.000 -1.366 0.000) 1.366 4.422 ( 0.000 2.774 -0.000) 2.774 4.488 ( 0.000 1.902 -0.000) 1.902 4.500 ( -0.000 -0.348 0.000) 0.348 4.596 ( 0.000 1.789 -0.000) 1.789 4.624 ( 0.000 4.655 0.000) 4.655 4.656 ( 0.000 5.111 0.000) 5.111 4.698 ( 0.000 2.162 0.000) 2.162 4.753 ( 0.000 1.545 0.000) 1.545 4.776 ( 0.000 1.974 -0.000) 1.974 4.784 ( 0.000 2.099 0.000) 2.099 4.801 ( 0.000 -0.255 0.000) 0.255 4.855 ( 0.000 1.434 0.000) 1.434 4.860 ( -0.000 2.521 0.000) 2.521 4.867 ( 0.000 1.354 0.000) 1.354 4.886 ( 0.000 0.431 -0.000) 0.431 4.945 ( 0.000 1.204 0.000) 1.204 4.955 ( -0.000 2.542 0.000) 2.542 5.011 ( 0.000 0.594 0.000) 0.594 5.028 ( 0.000 0.767 0.000) 0.767 5.081 ( 0.000 0.218 0.000) 0.218 5.085 ( 0.000 1.097 -0.000) 1.097 5.110 ( -0.000 2.954 0.000) 2.954 5.139 ( 0.000 2.157 -0.000) 2.157 5.149 ( 0.000 0.770 0.000) 0.770 5.158 ( -0.000 -1.425 0.000) 1.425 5.229 ( 0.000 0.513 -0.000) 0.513 5.231 ( -0.000 0.683 0.000) 0.683 5.342 ( 0.000 2.083 0.000) 2.083 5.363 ( 0.000 -0.450 0.000) 0.450 5.399 ( 0.000 1.765 0.000) 1.765 5.458 ( 0.000 0.255 0.000) 0.255 5.545 ( 0.000 -3.232 0.000) 3.232 5.570 ( -0.000 -2.534 0.000) 2.534 5.678 ( 0.000 -3.268 0.000) 3.268 5.702 ( -0.000 -3.612 0.000) 3.612 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 9.328 17.349 -0.000) 19.697 0.878 ( 15.061 14.985 -0.000) 21.246 1.443 ( 8.041 8.945 -0.000) 12.028 1.527 ( 4.484 5.604 -0.000) 7.177 1.602 ( 8.863 1.927 -0.000) 9.070 1.652 ( 5.553 1.400 -0.000) 5.726 1.689 ( 1.013 -3.984 0.000) 4.110 1.764 ( 2.189 2.758 -0.000) 3.521 1.810 ( -0.033 -1.000 0.000) 1.000 1.867 ( -1.070 -1.722 0.000) 2.027 1.908 ( 1.161 2.123 -0.000) 2.420 1.962 ( -2.727 2.478 0.000) 3.685 2.105 ( -6.162 -2.022 0.000) 6.486 2.136 ( -3.626 -0.242 0.000) 3.634 2.191 ( -3.577 0.043 0.000) 3.577 2.245 ( -1.711 5.469 0.000) 5.730 2.274 ( -3.214 -0.707 0.000) 3.291 2.292 ( -1.584 -2.575 0.000) 3.023 2.343 ( -2.839 -1.061 0.000) 3.031 2.356 ( 4.339 2.540 -0.000) 5.027 2.441 ( 1.684 2.628 -0.000) 3.121 2.485 ( 0.748 -0.662 -0.000) 0.999 2.505 ( 2.193 1.327 -0.000) 2.563 2.599 ( 2.007 0.834 -0.000) 2.173 2.635 ( 2.241 3.199 -0.000) 3.906 2.653 ( 2.986 2.167 -0.000) 3.690 2.702 ( 1.986 -2.725 -0.000) 3.372 2.724 ( -0.477 -1.605 0.000) 1.674 2.760 ( 4.671 1.809 -0.000) 5.009 2.769 ( 0.770 -2.250 -0.000) 2.378 2.791 ( 0.354 1.094 -0.000) 1.150 2.852 ( -1.057 -2.090 0.000) 2.342 2.898 ( 0.251 0.543 -0.000) 0.598 2.915 ( -0.047 -0.062 0.000) 0.077 2.924 ( 2.809 0.050 -0.000) 2.809 2.967 ( 0.292 2.016 -0.000) 2.037 2.984 ( 1.188 0.127 -0.000) 1.195 3.024 ( -0.164 -3.559 0.000) 3.563 3.031 ( 2.105 -3.811 -0.000) 4.354 3.053 ( 0.218 0.053 -0.000) 0.224 3.071 ( 0.603 0.698 -0.000) 0.923 3.103 ( 0.722 -0.829 -0.000) 1.099 3.168 ( 0.373 0.260 -0.000) 0.455 3.203 ( 2.374 -4.022 -0.000) 4.670 3.223 ( -1.580 1.447 0.000) 2.142 3.237 ( 0.859 4.141 -0.000) 4.229 3.287 ( -3.949 3.649 0.000) 5.377 3.356 ( -3.047 -6.037 0.000) 6.763 3.370 ( 0.202 -0.148 -0.000) 0.250 3.398 ( -2.635 3.775 0.000) 4.604 3.425 ( -0.219 -3.002 0.000) 3.010 3.457 ( -1.575 -0.963 0.000) 1.846 3.470 ( 2.011 -1.917 -0.000) 2.778 3.511 ( -1.620 -5.378 0.000) 5.617 3.533 ( 0.965 1.004 -0.000) 1.393 3.552 ( -1.154 -3.286 0.000) 3.482 3.571 ( -1.483 -5.501 0.000) 5.697 3.605 ( -0.912 -1.517 0.000) 1.770 3.657 ( 1.235 -0.902 -0.000) 1.529 3.668 ( -3.081 -0.657 0.000) 3.150 3.692 ( -0.019 -2.571 0.000) 2.571 3.719 ( 0.497 0.977 -0.000) 1.096 3.751 ( -1.981 -4.477 0.000) 4.895 3.782 ( 1.799 -3.191 -0.000) 3.663 3.822 ( -4.488 -1.394 0.000) 4.699 3.831 ( -2.235 -1.185 0.000) 2.530 3.871 ( -3.561 -1.355 0.000) 3.810 3.948 ( -3.474 -2.880 0.000) 4.513 3.969 ( -5.009 -3.642 0.000) 6.193 3.979 ( -7.253 -1.489 0.000) 7.404 3.990 ( -7.438 0.137 0.000) 7.439 3.995 ( -3.295 1.426 0.000) 3.591 4.027 ( -2.950 -2.095 0.000) 3.619 4.062 ( -2.873 -0.459 0.000) 2.909 4.088 ( -6.688 -0.017 0.000) 6.688 4.123 ( -0.182 1.722 -0.000) 1.731 4.171 ( -1.606 -1.096 0.000) 1.945 4.178 ( -0.029 0.091 0.000) 0.096 4.237 ( -1.308 -2.559 0.000) 2.874 4.272 ( -1.841 1.945 0.000) 2.678 4.279 ( -0.822 -0.237 0.000) 0.855 4.323 ( -0.224 -0.316 0.000) 0.387 4.367 ( 2.034 -2.959 -0.000) 3.591 4.381 ( 3.286 -2.026 -0.000) 3.861 4.387 ( -1.221 -1.018 0.000) 1.589 4.445 ( -2.239 0.005 0.000) 2.239 4.464 ( 6.188 2.718 -0.000) 6.758 4.512 ( -0.690 0.761 0.000) 1.027 4.587 ( 0.556 0.011 -0.000) 0.556 4.623 ( 2.071 1.512 -0.000) 2.564 4.648 ( 3.596 3.515 -0.000) 5.028 4.665 ( 2.570 2.150 -0.000) 3.351 4.706 ( 0.749 1.648 -0.000) 1.810 4.736 ( 4.514 1.901 -0.000) 4.898 4.766 ( 1.206 3.401 -0.000) 3.608 4.783 ( 1.880 1.300 -0.000) 2.286 4.802 ( 0.765 0.624 -0.000) 0.988 4.834 ( -0.400 1.384 0.000) 1.440 4.888 ( 3.492 2.056 -0.000) 4.052 4.938 ( 3.370 1.997 -0.000) 3.918 4.940 ( 1.298 -1.569 -0.000) 2.036 4.968 ( 2.256 -1.959 -0.000) 2.988 4.990 ( 0.072 -0.713 0.000) 0.717 5.033 ( 0.731 1.788 -0.000) 1.932 5.041 ( 0.177 1.499 -0.000) 1.509 5.064 ( 1.609 1.026 -0.000) 1.908 5.090 ( 2.669 1.691 -0.000) 3.160 5.116 ( 0.020 -0.242 0.000) 0.243 5.179 ( -2.678 -0.884 0.000) 2.820 5.189 ( 1.306 -2.017 -0.000) 2.402 5.244 ( 1.045 -1.156 -0.000) 1.559 5.292 ( 0.828 -1.457 -0.000) 1.676 5.321 ( 1.636 1.441 -0.000) 2.180 5.372 ( -0.052 0.056 0.000) 0.077 5.387 ( 0.454 2.467 -0.000) 2.509 5.418 ( 2.418 -0.588 -0.000) 2.489 5.441 ( -1.426 4.927 0.000) 5.129 5.590 ( -3.304 3.674 0.000) 4.941 5.698 ( -3.871 -6.982 0.000) 7.984 5.811 ( -4.025 -6.377 0.000) 7.541 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -12.054 12.054 -7.415) 18.590 1.226 ( -13.110 13.110 -6.054) 19.504 1.502 ( -5.983 5.983 7.525) 11.324 1.561 ( -4.918 4.918 5.343) 8.771 1.618 ( 1.035 -1.035 3.081) 3.411 1.674 ( -0.826 0.826 6.760) 6.860 1.737 ( -1.340 1.340 4.999) 5.346 1.781 ( 0.180 -0.180 3.664) 3.673 1.826 ( 1.152 -1.152 -5.539) 5.774 1.932 ( -3.759 3.759 -6.132) 8.115 1.971 ( -1.942 1.942 -5.250) 5.926 2.004 ( 5.284 -5.284 -3.585) 8.288 2.091 ( 0.160 -0.160 -2.943) 2.951 2.109 ( -0.622 0.622 -5.505) 5.575 2.127 ( 3.198 -3.198 -3.171) 5.523 2.224 ( 1.950 -1.950 0.507) 2.804 2.230 ( 0.345 -0.345 2.924) 2.964 2.274 ( -1.300 1.300 -5.591) 5.886 2.354 ( -3.277 3.277 -3.400) 5.748 2.454 ( -3.463 3.463 -0.254) 4.904 2.454 ( 0.866 -0.866 2.766) 3.025 2.505 ( 1.051 -1.051 -0.170) 1.496 2.535 ( -2.094 2.094 1.458) 3.301 2.589 ( -1.834 1.834 8.850) 9.222 2.627 ( -1.460 1.460 1.193) 2.385 2.650 ( -1.182 1.182 1.820) 2.471 2.659 ( 0.574 -0.574 3.834) 3.919 2.711 ( -2.007 2.007 0.455) 2.874 2.764 ( -1.510 1.510 3.811) 4.368 2.774 ( -3.185 3.185 3.029) 5.428 2.800 ( -1.775 1.775 2.005) 3.212 2.843 ( -0.940 0.940 -1.409) 1.937 2.912 ( -2.012 2.012 -0.640) 2.916 2.941 ( 0.325 -0.325 -2.484) 2.526 2.961 ( -0.718 0.718 0.054) 1.017 2.977 ( -2.800 2.800 0.316) 3.973 3.006 ( 1.710 -1.710 1.631) 2.917 3.009 ( 0.483 -0.483 3.062) 3.137 3.049 ( 0.173 -0.173 -0.120) 0.272 3.056 ( -0.740 0.740 -0.620) 1.216 3.087 ( -0.718 0.718 -1.151) 1.535 3.096 ( -0.229 0.229 0.246) 0.407 3.160 ( 1.660 -1.660 0.860) 2.500 3.183 ( 2.086 -2.086 -0.459) 2.986 3.240 ( -0.176 0.176 -0.569) 0.621 3.241 ( -0.048 0.048 1.000) 1.002 3.278 ( 2.182 -2.182 -2.200) 3.790 3.295 ( -1.070 1.070 0.698) 1.667 3.352 ( 0.586 -0.586 0.547) 0.993 3.369 ( -0.852 0.852 1.445) 1.882 3.424 ( 0.190 -0.190 1.602) 1.624 3.433 ( 0.239 -0.239 2.075) 2.102 3.479 ( 1.606 -1.606 -5.018) 5.508 3.497 ( 3.673 -3.673 -1.562) 5.424 3.520 ( 1.792 -1.792 -0.625) 2.610 3.537 ( 1.313 -1.313 -1.108) 2.163 3.552 ( -0.006 0.006 -1.166) 1.167 3.593 ( 1.484 -1.484 0.014) 2.099 3.639 ( 2.432 -2.432 1.160) 3.630 3.651 ( 4.826 -4.826 0.116) 6.826 3.660 ( 1.819 -1.819 -0.377) 2.601 3.677 ( 2.703 -2.703 -0.906) 3.928 3.742 ( 1.237 -1.237 -1.506) 2.309 3.743 ( 1.068 -1.068 2.149) 2.626 3.757 ( 2.385 -2.385 -0.996) 3.517 3.795 ( 5.040 -5.040 0.727) 7.165 3.816 ( 1.942 -1.942 0.146) 2.750 3.853 ( 5.541 -5.541 -0.601) 7.859 3.886 ( -0.469 0.469 -0.826) 1.060 3.894 ( 3.798 -3.798 0.764) 5.425 3.935 ( 2.985 -2.985 -1.302) 4.418 3.956 ( 2.431 -2.431 -2.264) 4.117 3.976 ( 0.952 -0.952 -1.884) 2.315 4.052 ( 0.889 -0.889 3.282) 3.514 4.053 ( 2.201 -2.201 -3.531) 4.707 4.084 ( 0.959 -0.959 -2.522) 2.863 4.151 ( -0.596 0.596 4.174) 4.258 4.206 ( -0.035 0.035 -1.534) 1.535 4.207 ( -0.511 0.511 -2.869) 2.959 4.228 ( 0.818 -0.818 7.046) 7.141 4.285 ( -1.857 1.857 -2.814) 3.849 4.299 ( -1.105 1.105 -0.228) 1.579 4.317 ( -0.665 0.665 -0.022) 0.940 4.373 ( 1.286 -1.286 0.697) 1.948 4.405 ( 0.404 -0.404 -0.226) 0.614 4.432 ( 0.069 -0.069 2.740) 2.741 4.481 ( 1.308 -1.308 1.460) 2.357 4.484 ( -0.251 0.251 3.508) 3.526 4.627 ( -2.330 2.330 -1.960) 3.834 4.658 ( -2.634 2.634 -1.980) 4.219 4.696 ( -2.491 2.491 -0.079) 3.523 4.715 ( -2.491 2.491 0.191) 3.528 4.768 ( -2.137 2.137 -0.245) 3.032 4.784 ( -3.568 3.568 2.457) 5.612 4.797 ( -2.190 2.190 -0.734) 3.182 4.818 ( -1.986 1.986 1.539) 3.202 4.851 ( -1.734 1.734 0.766) 2.569 4.855 ( -0.264 0.264 -1.797) 1.836 4.914 ( 1.067 -1.067 0.910) 1.762 4.934 ( -1.603 1.603 0.472) 2.315 4.965 ( 0.072 -0.072 2.706) 2.708 4.991 ( -1.011 1.011 0.537) 1.527 5.011 ( -0.458 0.458 -2.071) 2.169 5.037 ( 0.508 -0.508 -0.056) 0.720 5.081 ( -0.742 0.742 -1.803) 2.087 5.090 ( 0.103 -0.103 -0.122) 0.190 5.110 ( 0.060 -0.060 -0.495) 0.502 5.135 ( -1.675 1.675 -0.416) 2.406 5.183 ( 2.173 -2.173 1.112) 3.268 5.190 ( -1.746 1.746 -2.132) 3.262 5.244 ( -0.105 0.105 1.252) 1.261 5.245 ( -0.837 0.837 0.946) 1.515 5.347 ( 1.147 -1.147 1.115) 1.969 5.364 ( -1.430 1.430 0.635) 2.119 5.419 ( -0.755 0.755 -0.526) 1.190 5.443 ( -1.524 1.524 -0.229) 2.168 5.489 ( -1.869 1.869 -1.580) 3.079 5.532 ( -0.648 0.648 0.660) 1.130 5.621 ( 5.617 -5.617 -1.771) 8.138 5.713 ( 5.628 -5.628 1.236) 8.055 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 10.629 12.640 -0.000) 16.515 1.392 ( 13.137 7.384 -0.000) 15.070 1.484 ( 8.897 -7.965 -0.000) 11.942 1.547 ( 5.030 -3.055 -0.000) 5.885 1.611 ( 7.661 -8.075 -0.000) 11.131 1.639 ( 8.547 -10.312 -0.000) 13.394 1.800 ( -7.847 -8.002 0.000) 11.208 1.823 ( -0.285 4.023 -0.000) 4.033 1.872 ( -6.330 -4.978 0.000) 8.053 1.898 ( -4.462 4.926 0.000) 6.647 1.965 ( -2.317 3.035 0.000) 3.818 2.000 ( -3.869 6.792 0.000) 7.817 2.022 ( -3.201 2.398 0.000) 4.000 2.074 ( -7.002 1.428 0.000) 7.146 2.146 ( 2.674 6.175 -0.000) 6.729 2.231 ( 1.211 0.140 -0.000) 1.219 2.265 ( 4.602 4.340 -0.000) 6.326 2.301 ( 1.638 6.761 -0.000) 6.956 2.391 ( -1.538 2.660 0.000) 3.072 2.447 ( 4.265 -2.882 -0.000) 5.148 2.493 ( -0.911 -2.596 0.000) 2.751 2.540 ( 2.369 -1.364 -0.000) 2.733 2.552 ( -2.106 -4.230 0.000) 4.726 2.565 ( 5.214 2.462 -0.000) 5.766 2.620 ( 1.512 -5.841 0.000) 6.033 2.665 ( 2.024 -3.982 -0.000) 4.467 2.675 ( 2.959 -3.007 -0.000) 4.219 2.717 ( -0.365 0.032 0.000) 0.366 2.768 ( 3.833 -2.817 -0.000) 4.756 2.791 ( 0.257 0.108 -0.000) 0.278 2.825 ( 4.211 -0.255 -0.000) 4.219 2.880 ( 3.005 1.399 -0.000) 3.314 2.900 ( 2.881 -1.842 -0.000) 3.420 2.924 ( -0.273 -0.522 0.000) 0.589 2.956 ( 1.988 -0.032 -0.000) 1.988 2.974 ( 0.013 0.565 -0.000) 0.566 2.987 ( -1.036 -1.082 0.000) 1.498 3.023 ( 0.456 -0.205 -0.000) 0.500 3.058 ( 0.809 -1.972 -0.000) 2.131 3.080 ( 0.988 -1.310 -0.000) 1.641 3.102 ( -0.986 0.671 0.000) 1.193 3.115 ( 3.664 0.102 -0.000) 3.665 3.147 ( -3.087 -0.213 0.000) 3.095 3.173 ( -1.413 -0.490 0.000) 1.496 3.191 ( 0.017 2.612 -0.000) 2.612 3.239 ( -3.234 0.710 0.000) 3.311 3.253 ( 1.140 0.358 -0.000) 1.196 3.329 ( -1.996 -1.534 0.000) 2.517 3.357 ( -1.429 -1.228 0.000) 1.884 3.370 ( -2.045 -2.700 0.000) 3.387 3.416 ( -1.615 3.601 0.000) 3.947 3.443 ( 0.743 0.171 -0.000) 0.763 3.467 ( 1.934 -3.447 -0.000) 3.953 3.475 ( -0.359 4.809 -0.000) 4.822 3.508 ( 0.492 0.141 -0.000) 0.512 3.517 ( 2.190 1.682 -0.000) 2.761 3.544 ( -0.082 -1.208 0.000) 1.211 3.560 ( -2.239 1.273 0.000) 2.576 3.591 ( -3.663 1.078 0.000) 3.819 3.611 ( -2.694 1.964 0.000) 3.334 3.655 ( -2.024 -0.754 0.000) 2.159 3.692 ( -4.888 0.153 0.000) 4.891 3.700 ( -5.927 -3.370 0.000) 6.818 3.727 ( -2.648 1.604 0.000) 3.096 3.742 ( -1.222 -0.422 0.000) 1.293 3.748 ( -3.889 -1.295 0.000) 4.098 3.763 ( -3.647 2.170 0.000) 4.244 3.817 ( -4.829 -1.252 0.000) 4.988 3.836 ( -5.848 0.504 0.000) 5.870 3.846 ( -6.703 0.684 0.000) 6.738 3.919 ( -0.632 0.735 0.000) 0.969 3.943 ( 0.532 2.163 -0.000) 2.228 3.977 ( 0.137 0.434 -0.000) 0.455 4.024 ( -0.202 2.418 -0.000) 2.426 4.058 ( -0.366 -0.135 0.000) 0.390 4.093 ( -1.834 0.370 0.000) 1.871 4.143 ( -2.274 -1.673 0.000) 2.823 4.145 ( -1.702 -1.690 0.000) 2.399 4.259 ( 2.096 1.352 -0.000) 2.494 4.267 ( 0.471 0.402 -0.000) 0.619 4.283 ( 0.188 -0.169 -0.000) 0.252 4.331 ( 1.270 -0.712 -0.000) 1.456 4.338 ( 2.498 0.781 -0.000) 2.618 4.367 ( -0.429 -1.744 0.000) 1.796 4.391 ( 1.182 0.382 -0.000) 1.242 4.413 ( -0.749 -0.190 0.000) 0.773 4.472 ( -1.732 -2.201 0.000) 2.801 4.501 ( -2.913 -3.570 0.000) 4.608 4.651 ( 3.926 2.284 -0.000) 4.542 4.699 ( 0.988 1.432 -0.000) 1.740 4.733 ( 0.806 0.454 -0.000) 0.925 4.751 ( 4.851 0.565 -0.000) 4.884 4.758 ( 3.320 1.354 -0.000) 3.585 4.779 ( 0.213 -1.314 0.000) 1.331 4.802 ( 0.927 -1.990 -0.000) 2.195 4.855 ( 2.267 1.306 -0.000) 2.616 4.857 ( 2.058 -2.296 -0.000) 3.084 4.875 ( 2.056 0.650 -0.000) 2.157 4.915 ( -0.024 -2.512 0.000) 2.512 4.926 ( 0.554 -2.288 0.000) 2.354 4.962 ( 1.430 1.156 -0.000) 1.838 4.995 ( -0.127 -0.909 0.000) 0.918 5.013 ( 1.749 1.970 -0.000) 2.635 5.045 ( 1.040 0.511 -0.000) 1.159 5.083 ( -0.931 1.469 0.000) 1.739 5.106 ( -2.255 1.216 0.000) 2.562 5.117 ( 0.253 0.125 -0.000) 0.282 5.138 ( -0.750 -1.814 0.000) 1.963 5.156 ( 3.200 1.549 -0.000) 3.555 5.196 ( 2.094 -0.420 -0.000) 2.135 5.253 ( 1.528 -1.434 -0.000) 2.096 5.265 ( 0.954 0.400 -0.000) 1.035 5.334 ( -1.620 -0.014 0.000) 1.620 5.373 ( -1.995 -1.054 0.000) 2.256 5.430 ( 2.196 0.404 -0.000) 2.233 5.454 ( 1.678 -1.192 -0.000) 2.058 5.517 ( 0.465 -1.082 -0.000) 1.178 5.539 ( -1.201 5.141 -0.000) 5.279 5.594 ( -5.116 2.239 0.000) 5.585 5.623 ( -3.865 -4.131 0.000) 5.657 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 11.332 -11.332 13.665) 21.061 0.733 ( 12.498 -12.498 12.705) 21.768 1.214 ( 17.134 -17.134 22.244) 32.893 1.282 ( 4.908 -4.908 -15.330) 16.828 1.319 ( 7.449 -7.449 -13.846) 17.398 1.683 ( -2.190 2.190 1.168) 3.310 1.752 ( -0.079 0.079 0.534) 0.545 1.816 ( -2.395 2.395 -1.041) 3.543 1.819 ( -3.499 3.499 -3.531) 6.079 1.935 ( -3.623 3.623 6.030) 7.912 2.014 ( 2.576 -2.576 5.617) 6.696 2.041 ( 2.887 -2.887 1.597) 4.384 2.088 ( -2.319 2.319 5.354) 6.278 2.149 ( 2.003 -2.003 -1.347) 3.137 2.189 ( -1.878 1.878 -0.069) 2.656 2.260 ( -3.088 3.088 -1.941) 4.779 2.266 ( -0.541 0.541 -0.539) 0.935 2.315 ( 0.163 -0.163 -1.893) 1.907 2.323 ( -0.323 0.323 -2.584) 2.624 2.353 ( 3.432 -3.432 -3.694) 6.100 2.398 ( -0.696 0.696 1.931) 2.167 2.448 ( 2.556 -2.556 -1.165) 3.797 2.482 ( 2.536 -2.536 -5.613) 6.661 2.520 ( 1.533 -1.533 0.516) 2.228 2.565 ( 1.715 -1.715 0.570) 2.491 2.574 ( 1.220 -1.220 -8.838) 9.005 2.625 ( 0.313 -0.313 0.443) 0.626 2.636 ( 2.650 -2.650 -4.466) 5.830 2.693 ( 1.932 -1.932 -3.665) 4.571 2.701 ( 1.329 -1.329 -4.545) 4.918 2.778 ( 1.959 -1.959 -3.690) 4.615 2.785 ( 1.405 -1.405 -0.368) 2.021 2.851 ( 2.598 -2.598 0.021) 3.674 2.879 ( 1.549 -1.549 -2.494) 3.319 2.919 ( -2.232 2.232 1.193) 3.374 2.950 ( -0.449 0.449 0.031) 0.636 3.014 ( 0.412 -0.412 -1.097) 1.242 3.027 ( 0.672 -0.672 -0.491) 1.070 3.056 ( -1.046 1.046 0.628) 1.607 3.093 ( -1.100 1.100 0.933) 1.814 3.115 ( 0.064 -0.064 1.006) 1.010 3.138 ( -1.286 1.286 -0.990) 2.070 3.150 ( 2.318 -2.318 0.012) 3.279 3.196 ( 0.177 -0.177 -0.642) 0.689 3.196 ( -0.633 0.633 1.647) 1.874 3.233 ( 0.422 -0.422 1.877) 1.969 3.322 ( 0.026 -0.026 -1.855) 1.855 3.323 ( -1.429 1.429 -2.283) 3.049 3.400 ( -0.504 0.504 1.094) 1.306 3.424 ( -3.781 3.781 2.430) 5.873 3.475 ( 0.079 -0.079 3.091) 3.093 3.505 ( -0.901 0.901 -0.389) 1.333 3.513 ( -2.625 2.625 0.103) 3.714 3.556 ( -2.521 2.521 -1.062) 3.721 3.602 ( -3.586 3.586 1.785) 5.377 3.629 ( -1.046 1.046 1.905) 2.412 3.639 ( -2.443 2.443 0.368) 3.475 3.642 ( -0.958 0.958 1.156) 1.781 3.672 ( 0.424 -0.424 1.419) 1.541 3.712 ( -3.004 3.004 0.068) 4.249 3.751 ( -0.253 0.253 -1.205) 1.258 3.759 ( -1.529 1.529 0.413) 2.201 3.808 ( -3.037 3.037 2.241) 4.845 3.829 ( -3.125 3.125 -0.673) 4.471 3.872 ( -1.761 1.761 0.665) 2.578 3.876 ( -2.853 2.853 -0.035) 4.035 3.953 ( -3.670 3.670 0.925) 5.272 3.974 ( -2.637 2.637 -0.240) 3.737 4.013 ( -2.060 2.060 1.012) 3.085 4.023 ( -1.869 1.869 2.671) 3.758 4.041 ( -1.017 1.017 2.577) 2.951 4.070 ( -1.054 1.054 -0.227) 1.508 4.075 ( -1.880 1.880 -0.564) 2.717 4.096 ( -1.927 1.927 1.324) 3.030 4.104 ( -1.859 1.859 -0.125) 2.632 4.118 ( -2.916 2.916 0.626) 4.171 4.168 ( -0.803 0.803 -1.303) 1.729 4.179 ( 0.112 -0.112 -0.289) 0.329 4.235 ( -2.110 2.110 -2.604) 3.960 4.252 ( 0.218 -0.218 -2.486) 2.505 4.274 ( -1.635 1.635 -0.535) 2.373 4.289 ( 0.356 -0.356 -1.964) 2.027 4.309 ( -1.930 1.930 -0.768) 2.835 4.370 ( 1.571 -1.571 -1.927) 2.940 4.398 ( 1.154 -1.154 -2.317) 2.834 4.431 ( -0.521 0.521 -2.886) 2.979 4.458 ( 0.829 -0.829 0.854) 1.451 4.484 ( 1.805 -1.805 1.606) 3.016 4.538 ( 2.941 -2.941 -0.725) 4.221 4.550 ( 2.237 -2.237 -1.978) 3.731 4.601 ( 2.748 -2.748 -0.859) 3.980 4.617 ( 1.808 -1.808 0.105) 2.559 4.668 ( 1.540 -1.540 0.184) 2.186 4.683 ( 1.986 -1.986 -2.694) 3.891 4.736 ( 0.237 -0.237 1.220) 1.265 4.766 ( 0.856 -0.856 0.884) 1.499 4.796 ( 1.096 -1.096 -0.550) 1.644 4.815 ( 2.229 -2.229 -1.544) 3.510 4.854 ( 1.238 -1.238 2.680) 3.201 4.874 ( 2.567 -2.567 0.961) 3.756 4.940 ( 3.658 -3.658 -0.446) 5.192 4.950 ( 2.245 -2.245 -0.437) 3.205 4.957 ( 0.722 -0.722 -1.382) 1.719 5.001 ( -0.394 0.394 -1.381) 1.490 5.030 ( 2.542 -2.542 1.885) 4.060 5.095 ( 0.099 -0.099 -0.496) 0.516 5.103 ( 0.056 -0.056 1.738) 1.740 5.151 ( -0.665 0.665 -1.435) 1.715 5.152 ( -0.526 0.526 1.936) 2.074 5.209 ( 0.630 -0.630 -0.422) 0.985 5.228 ( 0.727 -0.727 -1.759) 2.038 5.249 ( -0.303 0.303 -3.553) 3.579 5.306 ( 1.751 -1.751 1.855) 3.094 5.362 ( 0.445 -0.445 1.567) 1.689 5.384 ( 0.558 -0.558 -1.367) 1.579 5.384 ( 1.053 -1.053 1.444) 2.074 5.436 ( 0.361 -0.361 -0.137) 0.529 5.510 ( 1.127 -1.127 -3.639) 3.973 5.843 ( -5.221 5.221 2.934) 7.945 5.944 ( -6.514 6.514 0.465) 9.224 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -17.878 0.000 0.000) 17.878 0.766 ( -19.683 0.000 0.000) 19.683 1.363 ( -17.762 0.000 0.000) 17.762 1.482 ( -8.850 0.000 0.000) 8.850 1.511 ( 6.133 -0.000 -0.000) 6.133 1.600 ( -1.073 0.000 0.000) 1.073 1.681 ( 2.396 -0.000 -0.000) 2.396 1.741 ( 4.262 -0.000 -0.000) 4.262 1.802 ( -0.619 0.000 0.000) 0.619 1.882 ( 2.564 -0.000 -0.000) 2.564 1.889 ( -1.306 0.000 0.000) 1.306 1.997 ( -1.735 0.000 0.000) 1.735 2.166 ( -4.226 0.000 0.000) 4.226 2.181 ( 0.099 -0.000 -0.000) 0.099 2.207 ( -1.269 0.000 0.000) 1.269 2.277 ( -3.940 0.000 0.000) 3.940 2.282 ( 1.892 -0.000 -0.000) 1.892 2.316 ( 4.610 -0.000 -0.000) 4.610 2.339 ( -1.819 0.000 0.000) 1.819 2.373 ( 0.967 -0.000 -0.000) 0.967 2.440 ( -4.578 0.000 0.000) 4.578 2.460 ( -4.222 0.000 0.000) 4.222 2.492 ( 1.589 -0.000 -0.000) 1.589 2.584 ( -0.414 0.000 0.000) 0.414 2.597 ( -2.026 0.000 0.000) 2.026 2.645 ( -0.561 0.000 0.000) 0.561 2.661 ( -1.757 0.000 0.000) 1.757 2.678 ( 2.339 -0.000 -0.000) 2.339 2.745 ( -1.483 0.000 0.000) 1.483 2.758 ( 3.190 -0.000 -0.000) 3.190 2.790 ( -2.577 0.000 0.000) 2.577 2.871 ( -1.524 0.000 0.000) 1.524 2.895 ( 3.118 -0.000 -0.000) 3.118 2.899 ( 3.696 -0.000 -0.000) 3.696 2.927 ( -2.432 0.000 0.000) 2.432 2.941 ( 3.919 -0.000 -0.000) 3.919 2.980 ( 3.335 -0.000 -0.000) 3.335 2.994 ( -0.189 0.000 0.000) 0.189 3.016 ( 1.973 -0.000 -0.000) 1.973 3.062 ( -0.404 0.000 0.000) 0.404 3.071 ( 2.023 -0.000 -0.000) 2.023 3.106 ( -1.000 0.000 0.000) 1.000 3.159 ( -2.910 0.000 0.000) 2.910 3.168 ( 2.365 -0.000 -0.000) 2.365 3.227 ( -0.872 0.000 0.000) 0.872 3.253 ( -3.841 0.000 0.000) 3.841 3.345 ( 1.475 -0.000 -0.000) 1.475 3.369 ( -2.242 0.000 0.000) 2.242 3.402 ( 1.774 -0.000 -0.000) 1.774 3.403 ( 1.631 -0.000 -0.000) 1.631 3.421 ( -2.439 0.000 0.000) 2.439 3.436 ( 4.834 -0.000 -0.000) 4.834 3.470 ( 3.365 -0.000 -0.000) 3.365 3.519 ( 0.964 -0.000 -0.000) 0.964 3.532 ( 4.856 -0.000 -0.000) 4.856 3.568 ( 5.466 -0.000 -0.000) 5.466 3.604 ( 0.789 -0.000 -0.000) 0.789 3.609 ( 3.003 -0.000 -0.000) 3.003 3.622 ( 1.548 -0.000 -0.000) 1.548 3.659 ( 1.296 -0.000 -0.000) 1.296 3.731 ( 0.015 -0.000 -0.000) 0.015 3.733 ( 0.404 -0.000 -0.000) 0.404 3.738 ( 5.271 -0.000 -0.000) 5.271 3.805 ( 2.758 -0.000 -0.000) 2.758 3.809 ( 0.484 -0.000 -0.000) 0.484 3.865 ( 4.105 -0.000 -0.000) 4.105 3.941 ( 0.952 -0.000 -0.000) 0.952 3.984 ( 0.632 -0.000 -0.000) 0.632 3.986 ( 2.753 -0.000 -0.000) 2.753 4.015 ( -0.963 0.000 0.000) 0.963 4.050 ( 0.421 -0.000 -0.000) 0.421 4.079 ( -1.077 0.000 0.000) 1.077 4.096 ( -0.194 0.000 0.000) 0.194 4.130 ( 0.896 -0.000 -0.000) 0.896 4.142 ( 0.974 -0.000 -0.000) 0.974 4.166 ( -1.941 0.000 0.000) 1.941 4.180 ( 3.444 -0.000 -0.000) 3.444 4.187 ( 3.106 -0.000 -0.000) 3.106 4.234 ( -2.015 0.000 0.000) 2.015 4.283 ( -1.378 0.000 0.000) 1.378 4.300 ( -2.075 0.000 0.000) 2.075 4.309 ( 1.953 -0.000 -0.000) 1.953 4.343 ( -1.811 0.000 0.000) 1.811 4.364 ( 2.935 -0.000 -0.000) 2.935 4.373 ( 0.055 -0.000 -0.000) 0.055 4.446 ( 0.806 -0.000 -0.000) 0.806 4.479 ( 0.591 -0.000 -0.000) 0.591 4.509 ( 1.664 -0.000 -0.000) 1.664 4.539 ( 0.402 -0.000 -0.000) 0.402 4.581 ( -1.583 0.000 0.000) 1.583 4.616 ( -1.664 0.000 0.000) 1.664 4.635 ( -4.071 0.000 0.000) 4.071 4.697 ( -0.983 0.000 0.000) 0.983 4.716 ( -4.164 0.000 0.000) 4.164 4.745 ( -0.780 0.000 0.000) 0.780 4.747 ( -3.106 0.000 0.000) 3.106 4.797 ( -0.173 0.000 0.000) 0.173 4.840 ( -1.103 0.000 0.000) 1.103 4.860 ( -4.375 0.000 0.000) 4.375 4.902 ( -0.408 0.000 0.000) 0.408 4.926 ( 1.964 -0.000 -0.000) 1.964 4.928 ( 2.595 -0.000 -0.000) 2.595 4.985 ( -3.572 0.000 0.000) 3.572 5.013 ( -1.485 0.000 0.000) 1.485 5.044 ( 1.009 -0.000 -0.000) 1.009 5.061 ( -4.480 0.000 0.000) 4.480 5.069 ( 1.854 -0.000 -0.000) 1.854 5.121 ( 0.755 -0.000 -0.000) 0.755 5.148 ( 1.433 -0.000 -0.000) 1.433 5.217 ( 2.235 -0.000 -0.000) 2.235 5.224 ( 2.066 -0.000 -0.000) 2.066 5.281 ( -0.312 0.000 0.000) 0.312 5.309 ( -1.906 0.000 0.000) 1.906 5.375 ( -4.805 0.000 0.000) 4.805 5.376 ( -0.118 0.000 0.000) 0.118 5.404 ( 2.459 -0.000 -0.000) 2.459 5.457 ( -4.908 0.000 0.000) 4.908 5.625 ( -4.711 0.000 0.000) 4.711 5.736 ( 7.783 -0.000 -0.000) 7.783 5.853 ( 6.914 -0.000 -0.000) 6.914 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 11.743 -0.000 16.940) 20.612 0.618 ( 14.767 -0.000 16.953) 22.483 1.041 ( 24.187 -0.000 29.658) 38.271 1.223 ( 3.998 -0.000 -16.875) 17.342 1.260 ( 7.384 -0.000 -16.680) 18.242 1.659 ( -8.796 0.000 1.057) 8.859 1.793 ( -3.425 0.000 4.329) 5.520 1.824 ( -1.774 0.000 -2.822) 3.333 1.890 ( -2.351 0.000 2.872) 3.712 1.931 ( 4.032 -0.000 -0.456) 4.058 1.975 ( -3.017 0.000 5.758) 6.501 2.034 ( 4.692 -0.000 1.098) 4.818 2.103 ( -0.097 0.000 2.540) 2.542 2.160 ( -0.235 0.000 0.693) 0.731 2.211 ( -1.974 0.000 -1.104) 2.262 2.246 ( -0.874 -0.000 -5.999) 6.063 2.259 ( 4.483 -0.000 -8.443) 9.560 2.307 ( -2.648 0.000 0.080) 2.650 2.360 ( -0.346 0.000 1.626) 1.663 2.364 ( 1.397 -0.000 -0.192) 1.410 2.383 ( 3.235 -0.000 -2.082) 3.847 2.421 ( 0.980 -0.000 0.776) 1.250 2.457 ( -0.014 -0.000 -2.216) 2.216 2.516 ( -0.077 -0.000 -3.966) 3.967 2.529 ( 1.759 -0.000 -1.748) 2.480 2.566 ( 3.289 -0.000 -4.091) 5.249 2.582 ( 2.125 -0.000 -0.746) 2.252 2.649 ( 2.813 -0.000 -0.538) 2.864 2.666 ( 1.629 -0.000 -5.162) 5.413 2.690 ( 2.909 -0.000 -2.089) 3.581 2.731 ( 0.742 -0.000 -2.175) 2.298 2.789 ( 3.522 -0.000 -0.278) 3.533 2.813 ( -1.040 0.000 -1.302) 1.666 2.882 ( 0.698 -0.000 -5.072) 5.120 2.945 ( -1.238 0.000 -1.576) 2.004 2.958 ( -1.678 0.000 -0.614) 1.787 2.999 ( -0.672 0.000 0.278) 0.728 3.034 ( 1.485 -0.000 -1.651) 2.220 3.058 ( 1.927 -0.000 1.763) 2.612 3.091 ( -0.450 0.000 1.759) 1.816 3.111 ( 0.441 -0.000 0.501) 0.667 3.126 ( -0.988 0.000 0.712) 1.218 3.147 ( -0.951 0.000 0.499) 1.074 3.205 ( -1.556 0.000 0.778) 1.739 3.210 ( -0.438 0.000 -0.551) 0.704 3.226 ( 0.047 -0.000 -0.715) 0.716 3.306 ( -0.295 -0.000 -2.585) 2.602 3.345 ( 3.057 -0.000 -2.231) 3.784 3.388 ( -3.910 0.000 3.534) 5.270 3.458 ( -3.310 0.000 1.748) 3.743 3.474 ( -2.021 0.000 3.947) 4.434 3.536 ( -1.811 0.000 1.230) 2.189 3.555 ( -1.700 0.000 3.025) 3.469 3.570 ( 0.049 0.000 1.775) 1.776 3.632 ( -3.262 0.000 0.479) 3.297 3.641 ( -1.049 0.000 -0.643) 1.231 3.652 ( -2.785 0.000 -0.111) 2.787 3.656 ( -2.770 0.000 1.330) 3.073 3.685 ( -2.546 0.000 -0.580) 2.611 3.719 ( -4.204 0.000 -0.519) 4.235 3.746 ( -2.520 0.000 0.280) 2.536 3.776 ( -2.332 0.000 0.262) 2.346 3.843 ( -0.424 0.000 2.172) 2.213 3.859 ( -5.405 0.000 -0.686) 5.448 3.873 ( -2.297 0.000 1.208) 2.595 3.942 ( -1.576 0.000 -0.220) 1.591 3.970 ( -0.985 0.000 0.545) 1.126 3.999 ( -0.670 0.000 0.696) 0.966 4.037 ( 1.107 0.000 2.879) 3.084 4.044 ( -0.420 -0.000 -1.520) 1.577 4.059 ( 1.138 -0.000 0.011) 1.138 4.078 ( -4.454 0.000 0.835) 4.532 4.083 ( -0.904 0.000 0.110) 0.910 4.106 ( -1.055 0.000 -0.459) 1.151 4.148 ( -1.590 0.000 -0.364) 1.631 4.154 ( 0.295 -0.000 -0.337) 0.448 4.203 ( 0.094 -0.000 -0.855) 0.860 4.210 ( -2.570 0.000 -0.254) 2.582 4.221 ( -0.316 0.000 -0.095) 0.331 4.269 ( -2.374 0.000 -2.468) 3.424 4.287 ( 0.873 -0.000 0.983) 1.315 4.312 ( 0.193 0.000 0.519) 0.554 4.338 ( -0.963 0.000 -1.607) 1.874 4.360 ( -1.481 0.000 0.229) 1.498 4.378 ( -0.620 -0.000 -2.779) 2.847 4.404 ( -0.734 -0.000 -2.910) 3.001 4.454 ( 2.114 -0.000 -3.524) 4.109 4.476 ( 1.689 -0.000 -2.577) 3.081 4.498 ( 2.014 -0.000 -2.619) 3.304 4.520 ( 4.917 -0.000 0.960) 5.010 4.541 ( -0.744 0.000 0.674) 1.004 4.611 ( 1.293 -0.000 1.754) 2.179 4.652 ( 0.757 -0.000 -1.158) 1.384 4.682 ( 1.233 -0.000 -1.619) 2.035 4.740 ( 1.589 -0.000 -0.228) 1.605 4.746 ( -0.371 0.000 0.987) 1.054 4.773 ( 1.958 -0.000 2.092) 2.866 4.803 ( 2.192 -0.000 0.841) 2.348 4.841 ( 1.739 -0.000 1.661) 2.405 4.865 ( 2.713 -0.000 1.320) 3.017 4.891 ( 1.267 -0.000 -2.401) 2.715 4.904 ( 0.979 -0.000 -1.700) 1.961 4.958 ( 4.261 -0.000 -0.150) 4.264 4.982 ( 1.111 -0.000 0.265) 1.143 5.019 ( 3.097 -0.000 0.053) 3.097 5.088 ( 1.067 -0.000 -1.441) 1.793 5.105 ( -3.459 0.000 0.783) 3.546 5.145 ( -0.482 0.000 -0.714) 0.862 5.165 ( -1.261 0.000 1.295) 1.807 5.204 ( 2.131 -0.000 -0.316) 2.154 5.219 ( 1.151 -0.000 -1.489) 1.882 5.242 ( -1.623 0.000 -3.048) 3.453 5.285 ( 1.502 -0.000 2.671) 3.064 5.354 ( -0.192 0.000 1.831) 1.842 5.372 ( 2.035 -0.000 1.537) 2.551 5.385 ( 1.175 -0.000 -1.768) 2.123 5.434 ( -1.029 0.000 -2.027) 2.273 5.505 ( 4.594 -0.000 -3.698) 5.898 5.895 ( -5.645 0.000 3.392) 6.586 6.018 ( -8.957 0.000 0.514) 8.971 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.000 10.028 0.000) 10.028 1.417 ( -0.000 13.591 -0.000) 13.591 1.440 ( 0.000 9.046 0.000) 9.046 1.524 ( 0.000 7.569 0.000) 7.569 1.643 ( 0.000 4.123 0.000) 4.123 1.682 ( 0.000 8.230 -0.000) 8.230 1.761 ( 0.000 0.205 -0.000) 0.205 1.825 ( 0.000 -3.008 -0.000) 3.008 1.842 ( -0.000 -5.588 0.000) 5.588 1.922 ( 0.000 -6.914 -0.000) 6.914 1.926 ( -0.000 -6.538 0.000) 6.538 1.976 ( -0.000 -4.690 0.000) 4.690 2.091 ( 0.000 -2.333 0.000) 2.333 2.098 ( -0.000 -3.242 -0.000) 3.242 2.148 ( 0.000 -0.049 0.000) 0.049 2.225 ( -0.000 0.485 -0.000) 0.485 2.227 ( 0.000 3.976 0.000) 3.976 2.342 ( 0.000 3.584 0.000) 3.584 2.394 ( 0.000 -3.841 0.000) 3.841 2.396 ( -0.000 4.349 -0.000) 4.349 2.497 ( 0.000 4.038 0.000) 4.038 2.520 ( 0.000 3.077 0.000) 3.077 2.554 ( 0.000 1.696 0.000) 1.696 2.584 ( 0.000 1.152 0.000) 1.152 2.631 ( 0.000 0.764 -0.000) 0.764 2.638 ( -0.000 1.388 0.000) 1.388 2.677 ( 0.000 0.947 0.000) 0.947 2.714 ( 0.000 -4.178 -0.000) 4.178 2.795 ( 0.000 4.257 0.000) 4.257 2.807 ( 0.000 4.656 0.000) 4.656 2.836 ( 0.000 3.548 -0.000) 3.548 2.844 ( 0.000 2.731 0.000) 2.731 2.901 ( 0.000 0.688 -0.000) 0.688 2.946 ( 0.000 1.685 0.000) 1.685 2.950 ( 0.000 3.353 0.000) 3.353 2.974 ( 0.000 -1.867 0.000) 1.867 3.005 ( 0.000 2.355 0.000) 2.355 3.017 ( 0.000 -0.316 -0.000) 0.316 3.062 ( 0.000 -2.016 0.000) 2.016 3.068 ( -0.000 0.354 -0.000) 0.354 3.102 ( 0.000 1.056 0.000) 1.056 3.109 ( 0.000 2.092 -0.000) 2.092 3.137 ( 0.000 -2.144 0.000) 2.144 3.158 ( 0.000 -1.003 -0.000) 1.003 3.220 ( 0.000 0.983 0.000) 0.983 3.237 ( 0.000 -2.611 -0.000) 2.611 3.247 ( 0.000 -0.399 0.000) 0.399 3.327 ( 0.000 -1.838 0.000) 1.838 3.367 ( 0.000 0.640 -0.000) 0.640 3.375 ( -0.000 -0.543 0.000) 0.543 3.422 ( 0.000 -1.274 0.000) 1.274 3.443 ( 0.000 -1.893 0.000) 1.893 3.465 ( 0.000 0.130 0.000) 0.130 3.466 ( -0.000 0.477 0.000) 0.477 3.504 ( 0.000 0.620 0.000) 0.620 3.509 ( -0.000 0.521 -0.000) 0.521 3.553 ( 0.000 0.074 0.000) 0.074 3.570 ( 0.000 -2.810 0.000) 2.810 3.578 ( 0.000 -1.864 0.000) 1.864 3.610 ( 0.000 -4.660 0.000) 4.660 3.627 ( -0.000 -4.185 0.000) 4.185 3.667 ( 0.000 -3.561 0.000) 3.561 3.690 ( 0.000 -3.337 0.000) 3.337 3.728 ( 0.000 -2.271 0.000) 2.271 3.756 ( -0.000 -3.921 0.000) 3.921 3.761 ( 0.000 -3.737 -0.000) 3.737 3.789 ( 0.000 -5.881 0.000) 5.881 3.792 ( -0.000 -3.218 -0.000) 3.218 3.870 ( 0.000 -2.918 0.000) 2.918 3.878 ( 0.000 -3.369 -0.000) 3.369 3.923 ( 0.000 -0.460 0.000) 0.460 3.953 ( 0.000 0.662 0.000) 0.662 3.980 ( 0.000 -3.117 -0.000) 3.117 3.992 ( -0.000 -2.045 0.000) 2.045 4.069 ( 0.000 -1.429 0.000) 1.429 4.070 ( -0.000 -2.219 -0.000) 2.219 4.160 ( 0.000 1.056 -0.000) 1.056 4.199 ( 0.000 0.003 0.000) 0.003 4.213 ( 0.000 -0.878 0.000) 0.878 4.221 ( 0.000 -0.602 -0.000) 0.602 4.315 ( 0.000 1.470 -0.000) 1.470 4.318 ( 0.000 1.751 0.000) 1.751 4.331 ( 0.000 1.259 0.000) 1.259 4.339 ( -0.000 0.647 -0.000) 0.647 4.387 ( 0.000 1.263 -0.000) 1.263 4.437 ( 0.000 -0.570 -0.000) 0.570 4.466 ( 0.000 -2.474 0.000) 2.474 4.488 ( 0.000 -2.365 0.000) 2.365 4.646 ( 0.000 3.750 -0.000) 3.750 4.689 ( 0.000 1.420 0.000) 1.420 4.731 ( 0.000 3.116 0.000) 3.116 4.737 ( -0.000 3.076 -0.000) 3.076 4.799 ( -0.000 2.542 -0.000) 2.542 4.811 ( 0.000 0.117 0.000) 0.117 4.827 ( 0.000 2.693 -0.000) 2.693 4.837 ( 0.000 2.641 -0.000) 2.641 4.869 ( -0.000 1.332 0.000) 1.332 4.875 ( 0.000 0.238 -0.000) 0.238 4.900 ( 0.000 0.996 0.000) 0.996 4.915 ( 0.000 1.105 0.000) 1.105 4.976 ( 0.000 1.485 -0.000) 1.485 4.986 ( -0.000 0.603 0.000) 0.603 5.018 ( 0.000 -0.189 0.000) 0.189 5.022 ( 0.000 -0.452 0.000) 0.452 5.084 ( 0.000 0.081 0.000) 0.081 5.100 ( 0.000 0.219 -0.000) 0.219 5.122 ( 0.000 -0.515 0.000) 0.515 5.137 ( -0.000 -1.489 -0.000) 1.489 5.172 ( 0.000 2.270 0.000) 2.270 5.199 ( 0.000 2.660 -0.000) 2.660 5.237 ( 0.000 -0.008 0.000) 0.008 5.257 ( 0.000 2.110 -0.000) 2.110 5.336 ( 0.000 -2.215 0.000) 2.215 5.380 ( 0.000 0.879 0.000) 0.879 5.431 ( 0.000 0.986 0.000) 0.986 5.466 ( 0.000 0.341 0.000) 0.341 5.503 ( 0.000 0.312 0.000) 0.312 5.530 ( 0.000 -0.993 0.000) 0.993 5.605 ( 0.000 -4.002 0.000) 4.002 5.622 ( -0.000 -4.387 -0.000) 4.387 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 12.140 10.482 -0.000) 16.039 1.181 ( 6.828 16.072 -0.000) 17.462 1.317 ( 7.205 -10.557 -0.000) 12.781 1.442 ( 6.178 -6.137 -0.000) 8.708 1.499 ( 4.796 -13.996 -0.000) 14.795 1.512 ( 3.544 -9.247 -0.000) 9.903 1.803 ( 1.606 3.514 -0.000) 3.864 1.884 ( -1.365 2.935 0.000) 3.237 1.920 ( -0.918 4.591 -0.000) 4.682 1.944 ( 1.979 9.595 -0.000) 9.797 2.016 ( -0.149 4.027 -0.000) 4.030 2.043 ( -5.144 0.999 0.000) 5.240 2.071 ( 1.631 7.560 -0.000) 7.734 2.123 ( -3.938 -0.388 0.000) 3.957 2.192 ( -0.572 0.768 0.000) 0.958 2.207 ( -3.608 -2.335 0.000) 4.297 2.273 ( -5.191 -1.421 0.000) 5.382 2.326 ( 0.303 0.323 -0.000) 0.443 2.375 ( 1.518 0.511 -0.000) 1.602 2.402 ( 0.286 -3.054 0.000) 3.068 2.437 ( 4.035 5.572 -0.000) 6.879 2.496 ( 0.744 -1.688 -0.000) 1.845 2.518 ( 1.809 -0.359 -0.000) 1.845 2.564 ( 1.202 -4.662 0.000) 4.814 2.598 ( -0.308 -6.688 0.000) 6.695 2.628 ( 1.581 -4.932 -0.000) 5.180 2.655 ( 0.606 -3.678 0.000) 3.727 2.675 ( 2.956 -1.247 -0.000) 3.208 2.711 ( 3.036 -1.934 -0.000) 3.599 2.744 ( 3.045 -0.260 -0.000) 3.056 2.793 ( 1.085 -0.506 -0.000) 1.197 2.844 ( 1.149 -1.864 -0.000) 2.189 2.853 ( 3.667 -1.945 -0.000) 4.151 2.859 ( 0.637 0.811 -0.000) 1.031 2.949 ( 2.626 -2.335 -0.000) 3.514 2.970 ( 0.632 1.467 -0.000) 1.598 2.995 ( 0.353 -2.217 0.000) 2.245 3.014 ( 0.481 1.589 -0.000) 1.660 3.023 ( -0.738 -0.913 0.000) 1.174 3.047 ( 0.551 2.503 -0.000) 2.562 3.079 ( 1.632 1.530 -0.000) 2.237 3.130 ( 2.615 -0.890 -0.000) 2.762 3.140 ( -2.229 1.742 0.000) 2.829 3.227 ( -2.235 1.813 0.000) 2.878 3.239 ( -3.186 -0.181 0.000) 3.191 3.258 ( -1.331 -0.776 0.000) 1.541 3.273 ( -0.120 -1.776 0.000) 1.780 3.306 ( 1.645 -2.112 -0.000) 2.677 3.376 ( -1.077 1.809 0.000) 2.105 3.397 ( 1.916 -3.628 -0.000) 4.103 3.439 ( 0.510 2.442 -0.000) 2.495 3.446 ( -1.341 0.391 0.000) 1.397 3.463 ( -0.585 1.318 0.000) 1.442 3.477 ( 0.083 -0.557 0.000) 0.563 3.498 ( -2.895 2.596 0.000) 3.888 3.502 ( -1.129 -0.782 0.000) 1.374 3.559 ( 0.215 1.332 -0.000) 1.350 3.595 ( 0.156 0.682 -0.000) 0.699 3.645 ( -1.528 0.898 0.000) 1.772 3.663 ( -2.354 0.071 0.000) 2.355 3.695 ( -0.673 -0.047 0.000) 0.675 3.714 ( -0.008 1.594 -0.000) 1.594 3.739 ( 0.278 0.717 -0.000) 0.769 3.764 ( -1.270 1.229 0.000) 1.767 3.785 ( -1.602 0.259 0.000) 1.623 3.839 ( -7.118 -0.832 0.000) 7.166 3.871 ( -1.092 2.332 0.000) 2.575 3.896 ( -4.374 -0.182 0.000) 4.378 3.918 ( -4.560 -2.997 0.000) 5.457 3.954 ( -6.144 -0.632 0.000) 6.176 4.000 ( -6.598 0.458 0.000) 6.614 4.012 ( -4.589 0.560 0.000) 4.623 4.037 ( -4.614 0.950 0.000) 4.711 4.067 ( -3.581 2.367 0.000) 4.293 4.097 ( -6.423 0.502 0.000) 6.443 4.145 ( 0.377 0.002 -0.000) 0.377 4.164 ( -3.848 -0.191 0.000) 3.853 4.172 ( 0.795 0.305 -0.000) 0.852 4.212 ( 1.701 -0.131 -0.000) 1.706 4.257 ( -0.434 -1.187 0.000) 1.264 4.285 ( -0.577 -3.461 0.000) 3.509 4.312 ( -0.508 -0.932 0.000) 1.061 4.331 ( -0.559 -0.290 0.000) 0.630 4.356 ( 1.324 1.045 -0.000) 1.687 4.368 ( 0.633 -0.922 -0.000) 1.118 4.434 ( -1.664 -1.346 0.000) 2.140 4.485 ( 2.003 -1.281 -0.000) 2.377 4.515 ( 2.610 0.418 -0.000) 2.643 4.586 ( 1.301 0.206 -0.000) 1.317 4.641 ( 6.342 0.445 -0.000) 6.358 4.684 ( 2.236 -2.270 -0.000) 3.186 4.699 ( 2.233 0.116 -0.000) 2.236 4.711 ( 2.338 0.546 -0.000) 2.401 4.741 ( 1.110 0.284 -0.000) 1.146 4.793 ( 1.044 -1.509 -0.000) 1.835 4.821 ( 0.243 -0.741 -0.000) 0.780 4.825 ( 0.804 2.274 -0.000) 2.411 4.841 ( 2.469 -0.642 -0.000) 2.551 4.888 ( 1.792 -0.776 -0.000) 1.953 4.897 ( 2.083 -1.728 -0.000) 2.707 4.947 ( 0.183 0.006 -0.000) 0.183 4.963 ( 3.380 1.673 -0.000) 3.771 4.993 ( -0.436 0.841 0.000) 0.947 5.027 ( 0.711 0.227 -0.000) 0.747 5.072 ( 2.860 -0.177 -0.000) 2.865 5.102 ( 2.351 2.201 -0.000) 3.221 5.115 ( 0.616 0.523 -0.000) 0.808 5.123 ( 0.461 -1.225 -0.000) 1.309 5.140 ( 0.874 -0.396 -0.000) 0.959 5.167 ( -0.526 0.269 0.000) 0.591 5.226 ( 1.669 -1.101 -0.000) 2.000 5.250 ( 0.186 -1.900 0.000) 1.909 5.338 ( 0.867 0.408 -0.000) 0.958 5.373 ( 0.450 -0.978 -0.000) 1.077 5.399 ( 1.548 0.691 -0.000) 1.695 5.446 ( -0.260 1.820 -0.000) 1.839 5.547 ( -2.926 -5.142 0.000) 5.916 5.575 ( -2.196 6.705 0.000) 7.056 5.679 ( -3.483 -4.494 0.000) 5.686 5.697 ( -3.542 2.817 0.000) 4.526 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 9.435 -9.681 -0.000) 13.519 1.298 ( 9.681 -9.435 -0.000) 13.519 1.423 ( 10.197 -10.939 -0.000) 14.955 1.423 ( 10.939 -10.197 -0.000) 14.955 1.601 ( -6.591 -3.054 0.000) 7.264 1.601 ( 3.054 6.591 -0.000) 7.264 1.711 ( -4.868 -5.377 0.000) 7.253 1.711 ( 5.377 4.868 -0.000) 7.253 1.933 ( -4.367 1.799 0.000) 4.724 1.933 ( -1.799 4.367 0.000) 4.724 2.053 ( -4.275 2.123 0.000) 4.773 2.053 ( -2.123 4.275 0.000) 4.773 2.133 ( -4.770 3.300 0.000) 5.800 2.133 ( -3.300 4.770 0.000) 5.800 2.195 ( 1.226 -2.975 0.000) 3.218 2.195 ( 2.975 -1.226 0.000) 3.218 2.318 ( 3.239 -4.056 0.000) 5.190 2.318 ( 4.056 -3.239 0.000) 5.190 2.388 ( 3.554 -4.275 0.000) 5.559 2.388 ( 4.275 -3.554 0.000) 5.559 2.464 ( 0.550 -1.011 0.000) 1.151 2.464 ( 1.011 -0.550 -0.000) 1.151 2.500 ( -0.841 -2.938 0.000) 3.056 2.500 ( 2.938 0.841 0.000) 3.056 2.593 ( 0.651 -2.675 0.000) 2.753 2.593 ( 2.675 -0.651 0.000) 2.753 2.660 ( -0.380 -5.182 0.000) 5.196 2.660 ( 5.182 0.380 -0.000) 5.196 2.735 ( 1.343 -4.344 0.000) 4.547 2.735 ( 4.344 -1.343 -0.000) 4.547 2.845 ( 1.473 -2.314 0.000) 2.743 2.845 ( 2.314 -1.473 0.000) 2.743 2.929 ( 1.661 -2.456 -0.000) 2.965 2.929 ( 2.456 -1.661 0.000) 2.965 2.955 ( -2.659 -0.881 0.000) 2.801 2.955 ( 0.881 2.659 -0.000) 2.801 2.994 ( -1.537 0.518 0.000) 1.622 2.994 ( -0.518 1.537 0.000) 1.622 3.050 ( -0.310 -1.288 0.000) 1.324 3.050 ( 1.288 0.310 -0.000) 1.324 3.110 ( -0.473 -0.960 0.000) 1.070 3.110 ( 0.960 0.473 -0.000) 1.070 3.167 ( -2.767 -0.275 0.000) 2.780 3.167 ( 0.275 2.767 0.000) 2.780 3.243 ( -2.108 -0.523 0.000) 2.172 3.243 ( 0.523 2.108 -0.000) 2.172 3.303 ( -3.090 -0.802 0.000) 3.193 3.303 ( 0.802 3.090 -0.000) 3.193 3.334 ( -0.247 -2.090 0.000) 2.105 3.334 ( 2.090 0.247 -0.000) 2.105 3.404 ( -0.277 -0.660 0.000) 0.716 3.404 ( 0.660 0.277 -0.000) 0.716 3.521 ( -3.214 1.789 0.000) 3.678 3.521 ( -1.789 3.214 0.000) 3.678 3.556 ( -1.765 -0.282 0.000) 1.788 3.556 ( 0.282 1.765 -0.000) 1.788 3.579 ( -3.410 2.421 0.000) 4.182 3.579 ( -2.421 3.410 0.000) 4.182 3.629 ( -3.789 -0.795 0.000) 3.872 3.629 ( 0.795 3.789 -0.000) 3.872 3.688 ( -3.506 0.997 0.000) 3.645 3.688 ( -0.997 3.506 0.000) 3.645 3.725 ( -1.878 0.994 0.000) 2.125 3.725 ( -0.994 1.878 0.000) 2.125 3.790 ( -5.658 4.557 0.000) 7.265 3.790 ( -4.557 5.658 0.000) 7.265 3.838 ( -4.107 1.774 0.000) 4.474 3.838 ( -1.774 4.107 0.000) 4.474 3.877 ( -5.427 3.355 0.000) 6.381 3.877 ( -3.355 5.427 0.000) 6.381 3.948 ( -2.406 0.818 0.000) 2.541 3.948 ( -0.818 2.406 0.000) 2.541 4.017 ( -3.257 -1.847 0.000) 3.745 4.017 ( 1.847 3.257 -0.000) 3.745 4.112 ( -1.748 0.077 0.000) 1.750 4.112 ( -0.077 1.748 0.000) 1.750 4.120 ( -2.328 0.441 0.000) 2.369 4.120 ( -0.441 2.328 0.000) 2.369 4.252 ( 0.994 -1.724 0.000) 1.990 4.252 ( 1.724 -0.994 -0.000) 1.990 4.299 ( 0.457 -2.635 0.000) 2.675 4.299 ( 2.635 -0.457 0.000) 2.675 4.341 ( -0.570 -0.619 0.000) 0.841 4.341 ( 0.619 0.570 0.000) 0.841 4.419 ( -0.725 -2.578 0.000) 2.678 4.419 ( 2.578 0.725 -0.000) 2.678 4.448 ( -3.416 -1.119 0.000) 3.594 4.448 ( 1.119 3.416 -0.000) 3.594 4.661 ( 2.666 -3.226 0.000) 4.185 4.661 ( 3.226 -2.666 0.000) 4.185 4.726 ( 1.729 -4.280 -0.000) 4.616 4.726 ( 4.280 -1.729 -0.000) 4.616 4.748 ( 1.667 -2.806 -0.000) 3.264 4.748 ( 2.806 -1.667 -0.000) 3.264 4.783 ( 0.171 -1.625 0.000) 1.634 4.783 ( 1.625 -0.171 0.000) 1.634 4.850 ( 1.844 -2.013 0.000) 2.730 4.850 ( 2.013 -1.844 0.000) 2.730 4.920 ( -1.293 0.624 0.000) 1.436 4.920 ( -0.624 1.293 0.000) 1.436 4.970 ( 0.929 -1.423 0.000) 1.699 4.970 ( 1.423 -0.929 0.000) 1.699 5.035 ( 0.692 -1.552 0.000) 1.699 5.035 ( 1.552 -0.692 -0.000) 1.699 5.088 ( 0.537 -1.107 0.000) 1.230 5.088 ( 1.107 -0.537 -0.000) 1.230 5.139 ( -1.095 0.841 0.000) 1.381 5.139 ( -0.841 1.095 0.000) 1.381 5.182 ( 0.070 -0.225 0.000) 0.236 5.182 ( 0.225 -0.070 0.000) 0.236 5.243 ( -0.540 -3.329 0.000) 3.372 5.243 ( 3.329 0.540 -0.000) 3.372 5.343 ( -0.570 -0.415 0.000) 0.705 5.343 ( 0.415 0.570 0.000) 0.705 5.434 ( 0.028 -1.059 0.000) 1.060 5.434 ( 1.059 -0.028 0.000) 1.060 5.517 ( -1.289 -4.772 0.000) 4.943 5.517 ( 4.772 1.289 -0.000) 4.943 5.670 ( -6.797 4.825 0.000) 8.335 5.670 ( -4.825 6.797 0.000) 8.335 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -11.834 0.000 0.000) 11.834 1.116 ( -17.530 0.000 0.000) 17.530 1.249 ( 11.399 -0.000 -0.000) 11.399 1.369 ( 6.768 -0.000 -0.000) 6.768 1.457 ( 15.360 -0.000 -0.000) 15.360 1.480 ( 9.490 -0.000 -0.000) 9.490 1.784 ( -4.804 0.000 0.000) 4.804 1.892 ( -7.757 0.000 0.000) 7.757 1.909 ( -12.365 0.000 0.000) 12.365 1.957 ( -3.948 0.000 0.000) 3.948 1.983 ( -11.187 0.000 0.000) 11.187 2.026 ( -1.690 0.000 0.000) 1.690 2.161 ( 1.546 -0.000 -0.000) 1.546 2.163 ( 2.190 -0.000 -0.000) 2.190 2.180 ( 5.596 -0.000 -0.000) 5.596 2.236 ( 1.909 -0.000 -0.000) 1.909 2.309 ( -3.224 0.000 0.000) 3.224 2.341 ( 8.094 -0.000 -0.000) 8.094 2.354 ( -0.469 0.000 0.000) 0.469 2.390 ( -4.122 0.000 0.000) 4.122 2.415 ( 2.382 -0.000 -0.000) 2.382 2.497 ( 0.701 -0.000 -0.000) 0.701 2.532 ( -2.739 0.000 0.000) 2.739 2.554 ( 7.503 -0.000 -0.000) 7.503 2.581 ( -0.062 0.000 0.000) 0.062 2.608 ( 2.396 -0.000 -0.000) 2.396 2.634 ( 4.001 -0.000 -0.000) 4.001 2.640 ( 3.970 -0.000 -0.000) 3.970 2.672 ( 1.781 -0.000 -0.000) 1.781 2.722 ( 0.112 -0.000 -0.000) 0.112 2.786 ( 2.671 -0.000 -0.000) 2.671 2.799 ( 2.823 -0.000 -0.000) 2.823 2.848 ( 1.622 -0.000 -0.000) 1.622 2.869 ( -0.669 0.000 0.000) 0.669 2.888 ( -0.472 0.000 0.000) 0.472 2.975 ( 3.181 -0.000 -0.000) 3.181 2.986 ( -0.706 0.000 0.000) 0.706 3.028 ( -0.438 0.000 0.000) 0.438 3.031 ( 1.047 -0.000 -0.000) 1.047 3.047 ( -3.248 0.000 0.000) 3.248 3.057 ( -3.808 0.000 0.000) 3.808 3.101 ( 0.910 -0.000 -0.000) 0.910 3.164 ( -2.103 0.000 0.000) 2.103 3.242 ( -2.916 0.000 0.000) 2.916 3.249 ( 2.312 -0.000 -0.000) 2.312 3.276 ( 3.213 -0.000 -0.000) 3.213 3.281 ( 5.140 -0.000 -0.000) 5.140 3.299 ( -1.509 0.000 0.000) 1.509 3.373 ( 4.311 -0.000 -0.000) 4.311 3.396 ( -3.093 0.000 0.000) 3.093 3.419 ( -3.545 0.000 0.000) 3.545 3.452 ( -2.716 0.000 0.000) 2.716 3.460 ( -0.627 0.000 0.000) 0.627 3.514 ( -1.793 0.000 0.000) 1.793 3.516 ( 4.914 -0.000 -0.000) 4.914 3.538 ( -0.201 0.000 0.000) 0.201 3.548 ( -1.982 0.000 0.000) 1.982 3.590 ( -0.834 0.000 0.000) 0.834 3.638 ( -1.765 0.000 0.000) 1.765 3.670 ( -3.251 0.000 0.000) 3.251 3.688 ( -0.992 0.000 0.000) 0.992 3.728 ( 0.074 -0.000 -0.000) 0.074 3.756 ( 2.944 -0.000 -0.000) 2.944 3.777 ( 0.211 -0.000 -0.000) 0.211 3.781 ( -4.097 0.000 0.000) 4.097 3.887 ( -4.280 0.000 0.000) 4.280 3.920 ( 0.647 -0.000 -0.000) 0.647 3.955 ( 1.271 -0.000 -0.000) 1.271 3.956 ( 2.238 -0.000 -0.000) 2.238 4.021 ( -0.024 0.000 0.000) 0.024 4.069 ( -0.337 0.000 0.000) 0.337 4.072 ( 1.162 -0.000 -0.000) 1.162 4.102 ( 0.188 -0.000 -0.000) 0.188 4.106 ( 1.966 -0.000 -0.000) 1.966 4.122 ( -2.155 0.000 0.000) 2.155 4.155 ( -0.059 0.000 0.000) 0.059 4.156 ( -0.268 0.000 0.000) 0.268 4.192 ( -0.863 0.000 0.000) 0.863 4.237 ( 0.829 -0.000 -0.000) 0.829 4.283 ( 3.933 -0.000 -0.000) 3.933 4.283 ( 0.922 -0.000 -0.000) 0.922 4.312 ( -0.672 0.000 0.000) 0.672 4.357 ( -2.665 0.000 0.000) 2.665 4.359 ( 1.672 -0.000 -0.000) 1.672 4.396 ( -2.339 0.000 0.000) 2.339 4.423 ( 1.263 -0.000 -0.000) 1.263 4.452 ( 2.622 -0.000 -0.000) 2.622 4.476 ( 1.333 -0.000 -0.000) 1.333 4.509 ( 2.087 -0.000 -0.000) 2.087 4.609 ( -1.393 0.000 0.000) 1.393 4.634 ( -0.363 0.000 0.000) 0.363 4.670 ( 4.046 -0.000 -0.000) 4.046 4.687 ( -1.262 0.000 0.000) 1.262 4.769 ( -0.966 0.000 0.000) 0.966 4.785 ( -0.497 0.000 0.000) 0.497 4.785 ( 1.557 -0.000 -0.000) 1.557 4.801 ( -2.180 0.000 0.000) 2.180 4.850 ( 1.065 -0.000 -0.000) 1.065 4.856 ( 1.547 -0.000 -0.000) 1.547 4.874 ( 0.396 -0.000 -0.000) 0.396 4.924 ( -1.473 0.000 0.000) 1.473 4.963 ( -4.493 0.000 0.000) 4.493 4.996 ( 1.929 -0.000 -0.000) 1.929 5.019 ( 1.875 -0.000 -0.000) 1.875 5.046 ( -0.957 0.000 0.000) 0.957 5.049 ( -0.193 0.000 0.000) 0.193 5.103 ( -1.077 0.000 0.000) 1.077 5.117 ( 0.750 -0.000 -0.000) 0.750 5.136 ( -0.901 0.000 0.000) 0.901 5.185 ( 2.455 -0.000 -0.000) 2.455 5.198 ( -0.885 0.000 0.000) 0.885 5.252 ( 2.542 -0.000 -0.000) 2.542 5.327 ( -0.888 0.000 0.000) 0.888 5.369 ( 1.670 -0.000 -0.000) 1.670 5.386 ( -1.064 0.000 0.000) 1.064 5.448 ( -1.825 0.000 0.000) 1.825 5.580 ( 3.968 -0.000 -0.000) 3.968 5.599 ( -5.369 0.000 0.000) 5.369 5.714 ( 7.655 -0.000 -0.000) 7.655 5.733 ( -6.364 0.000 0.000) 6.364 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.435 ( 0.000 0.000 22.490) 22.490 0.435 ( 0.000 0.000 22.490) 22.490 0.788 ( 0.000 0.000 42.042) 42.042 1.184 ( -0.000 -0.000 -18.104) 18.104 1.184 ( -0.000 -0.000 -18.104) 18.104 1.771 ( 0.000 0.000 8.376) 8.376 1.771 ( 0.000 0.000 8.376) 8.376 1.858 ( -0.000 -0.000 -0.802) 0.802 1.900 ( -0.000 -0.000 -2.549) 2.549 1.932 ( -0.000 -0.000 -2.530) 2.530 1.932 ( -0.000 -0.000 -2.530) 2.530 2.039 ( 0.000 0.000 0.749) 0.749 2.134 ( 0.000 0.000 3.733) 3.733 2.134 ( 0.000 0.000 3.733) 3.733 2.198 ( -0.000 -0.000 -17.312) 17.312 2.256 ( -0.000 -0.000 -2.952) 2.952 2.264 ( -0.000 -0.000 -5.326) 5.326 2.312 ( 0.000 0.000 1.934) 1.934 2.312 ( 0.000 0.000 1.934) 1.934 2.387 ( -0.000 -0.000 -6.125) 6.125 2.397 ( 0.000 0.000 3.967) 3.967 2.397 ( 0.000 0.000 3.967) 3.967 2.491 ( -0.000 -0.000 -3.229) 3.229 2.491 ( -0.000 -0.000 -3.229) 3.229 2.495 ( -0.000 -0.000 -1.156) 1.156 2.544 ( -0.000 -0.000 -7.520) 7.520 2.545 ( 0.000 0.000 3.702) 3.702 2.628 ( 0.000 0.000 0.135) 0.135 2.652 ( -0.000 -0.000 -3.473) 3.473 2.652 ( -0.000 -0.000 -3.473) 3.473 2.721 ( 0.000 0.000 0.491) 0.491 2.721 ( 0.000 0.000 0.491) 0.491 2.868 ( -0.000 -0.000 -1.768) 1.768 2.878 ( -0.000 -0.000 -12.464) 12.464 2.961 ( -0.000 -0.000 -1.132) 1.132 2.961 ( -0.000 -0.000 -1.132) 1.132 3.007 ( 0.000 0.000 1.213) 1.213 3.007 ( 0.000 0.000 1.213) 1.213 3.039 ( 0.000 0.000 0.050) 0.050 3.084 ( 0.000 0.000 3.523) 3.523 3.102 ( -0.000 -0.000 -0.157) 0.157 3.153 ( -0.000 -0.000 -0.581) 0.581 3.167 ( -0.000 -0.000 -0.219) 0.219 3.204 ( 0.000 0.000 0.097) 0.097 3.204 ( 0.000 0.000 0.097) 0.097 3.228 ( -0.000 -0.000 -0.919) 0.919 3.301 ( -0.000 -0.000 -1.237) 1.237 3.301 ( -0.000 -0.000 -1.237) 1.237 3.442 ( 0.000 0.000 3.691) 3.691 3.499 ( 0.000 0.000 6.250) 6.250 3.538 ( 0.000 0.000 2.605) 2.605 3.550 ( 0.000 0.000 4.053) 4.053 3.550 ( 0.000 0.000 4.053) 4.053 3.557 ( 0.000 0.000 2.029) 2.029 3.642 ( -0.000 -0.000 -0.727) 0.727 3.642 ( -0.000 -0.000 -0.727) 0.727 3.679 ( -0.000 -0.000 -1.195) 1.195 3.710 ( -0.000 -0.000 -1.366) 1.366 3.732 ( -0.000 -0.000 -1.776) 1.776 3.755 ( 0.000 0.000 0.138) 0.138 3.755 ( 0.000 0.000 0.138) 0.138 3.803 ( -0.000 -0.000 -2.255) 2.255 3.865 ( 0.000 0.000 2.904) 2.904 3.865 ( 0.000 0.000 2.904) 2.904 3.944 ( -0.000 -0.000 -1.838) 1.838 3.944 ( -0.000 -0.000 -1.838) 1.838 3.953 ( 0.000 0.000 2.214) 2.214 3.958 ( 0.000 0.000 1.840) 1.840 4.057 ( 0.000 0.000 5.791) 5.791 4.070 ( -0.000 -0.000 -0.312) 0.312 4.070 ( -0.000 -0.000 -0.312) 0.312 4.100 ( -0.000 -0.000 -0.822) 0.822 4.100 ( -0.000 -0.000 -0.822) 0.822 4.111 ( 0.000 0.000 0.284) 0.284 4.161 ( 0.000 0.000 1.216) 1.216 4.170 ( -0.000 -0.000 -1.630) 1.630 4.198 ( 0.000 0.000 0.154) 0.154 4.256 ( -0.000 -0.000 -1.872) 1.872 4.256 ( -0.000 -0.000 -1.872) 1.872 4.281 ( -0.000 -0.000 -1.701) 1.701 4.310 ( 0.000 0.000 2.412) 2.412 4.310 ( 0.000 0.000 2.412) 2.412 4.336 ( -0.000 -0.000 -2.585) 2.585 4.358 ( -0.000 -0.000 -0.171) 0.171 4.396 ( -0.000 -0.000 -3.603) 3.603 4.427 ( -0.000 -0.000 -5.764) 5.764 4.430 ( -0.000 -0.000 -2.146) 2.146 4.430 ( -0.000 -0.000 -2.146) 2.146 4.468 ( -0.000 -0.000 -0.043) 0.043 4.468 ( -0.000 -0.000 -0.043) 0.043 4.591 ( 0.000 0.000 0.963) 0.963 4.627 ( 0.000 0.000 0.041) 0.041 4.627 ( 0.000 0.000 0.041) 0.041 4.632 ( -0.000 -0.000 -3.392) 3.392 4.746 ( 0.000 0.000 2.908) 2.908 4.752 ( 0.000 0.000 2.321) 2.321 4.752 ( 0.000 0.000 2.321) 2.321 4.770 ( 0.000 0.000 1.071) 1.071 4.819 ( 0.000 0.000 1.635) 1.635 4.838 ( 0.000 0.000 1.365) 1.365 4.891 ( -0.000 -0.000 -0.091) 0.091 4.897 ( -0.000 -0.000 -3.659) 3.659 4.897 ( -0.000 -0.000 -3.659) 3.659 4.962 ( -0.000 -0.000 -2.286) 2.286 4.968 ( 0.000 0.000 0.485) 0.485 5.068 ( -0.000 -0.000 -2.003) 2.003 5.154 ( -0.000 -0.000 -0.346) 0.346 5.154 ( -0.000 -0.000 -0.346) 0.346 5.175 ( -0.000 -0.000 -0.645) 0.645 5.188 ( 0.000 0.000 0.271) 0.271 5.188 ( 0.000 0.000 0.271) 0.271 5.253 ( -0.000 -0.000 -2.522) 2.522 5.268 ( 0.000 0.000 2.767) 2.767 5.360 ( 0.000 0.000 2.032) 2.032 5.360 ( 0.000 0.000 2.032) 2.032 5.367 ( -0.000 -0.000 -2.890) 2.890 5.442 ( -0.000 -0.000 -1.041) 1.041 5.446 ( -0.000 -0.000 -3.632) 3.632 5.950 ( 0.000 0.000 4.056) 4.056 6.144 ( -0.000 -0.000 -4.732) 4.732 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 1.532 ( -4.424 -4.424 -0.000) 6.257 1.532 ( 4.424 4.424 -0.000) 6.257 1.571 ( -1.609 -1.609 0.000) 2.275 1.571 ( 1.609 1.609 0.000) 2.275 1.744 ( -1.707 -1.707 -0.000) 2.414 1.744 ( 1.707 1.707 -0.000) 2.414 1.761 ( -4.452 -4.452 0.000) 6.295 1.761 ( 4.452 4.452 0.000) 6.295 1.824 ( -1.263 -1.263 0.000) 1.786 1.824 ( 1.263 1.263 0.000) 1.786 1.843 ( -3.171 -3.171 0.000) 4.484 1.843 ( 3.171 3.171 0.000) 4.484 2.065 ( -0.238 -0.238 0.000) 0.337 2.065 ( 0.238 0.238 0.000) 0.337 2.204 ( -2.850 -2.850 0.000) 4.031 2.204 ( 2.850 2.850 -0.000) 4.031 2.287 ( -1.904 -1.904 0.000) 2.692 2.287 ( 1.904 1.904 0.000) 2.692 2.466 ( -3.050 -3.050 0.000) 4.313 2.466 ( 3.050 3.050 0.000) 4.313 2.512 ( -2.480 -2.480 0.000) 3.508 2.512 ( 2.480 2.480 0.000) 3.508 2.604 ( -0.435 -0.435 -0.000) 0.615 2.604 ( 0.435 0.435 -0.000) 0.615 2.632 ( -1.753 -1.753 -0.000) 2.479 2.632 ( 1.753 1.753 -0.000) 2.479 2.680 ( -0.103 -0.103 0.000) 0.146 2.680 ( 0.103 0.103 0.000) 0.146 2.859 ( -0.268 -0.268 0.000) 0.379 2.859 ( 0.268 0.268 0.000) 0.379 2.894 ( -0.239 -0.239 0.000) 0.338 2.894 ( 0.239 0.239 0.000) 0.338 2.897 ( -1.748 -1.748 -0.000) 2.472 2.897 ( 1.748 1.748 0.000) 2.472 2.966 ( -0.260 -0.260 0.000) 0.367 2.966 ( 0.260 0.260 0.000) 0.367 3.036 ( -0.578 -0.578 0.000) 0.818 3.036 ( 0.578 0.578 0.000) 0.818 3.055 ( -1.071 -1.071 0.000) 1.515 3.055 ( 1.071 1.071 0.000) 1.515 3.078 ( -0.539 -0.539 -0.000) 0.762 3.078 ( 0.539 0.539 -0.000) 0.762 3.170 ( -0.825 -0.825 0.000) 1.167 3.170 ( 0.825 0.825 0.000) 1.167 3.221 ( -1.347 -1.347 -0.000) 1.906 3.221 ( 1.347 1.347 -0.000) 1.906 3.270 ( -1.698 -1.698 0.000) 2.401 3.270 ( 1.698 1.698 0.000) 2.401 3.358 ( -0.047 -0.047 -0.000) 0.067 3.358 ( 0.047 0.047 0.000) 0.067 3.443 ( -0.286 -0.286 0.000) 0.404 3.443 ( 0.286 0.286 0.000) 0.404 3.456 ( -0.516 -0.516 -0.000) 0.730 3.456 ( 0.516 0.516 -0.000) 0.730 3.517 ( -0.414 -0.414 -0.000) 0.585 3.517 ( 0.414 0.414 -0.000) 0.585 3.532 ( -1.698 -1.698 0.000) 2.401 3.532 ( 1.698 1.698 0.000) 2.401 3.559 ( -0.615 -0.615 0.000) 0.870 3.559 ( 0.615 0.615 0.000) 0.870 3.626 ( -1.601 -1.601 0.000) 2.264 3.626 ( 1.601 1.601 0.000) 2.264 3.653 ( -1.257 -1.257 -0.000) 1.778 3.653 ( 1.257 1.257 -0.000) 1.778 3.727 ( -0.006 -0.006 0.000) 0.009 3.727 ( 0.006 0.006 0.000) 0.009 3.728 ( -0.888 -0.888 -0.000) 1.256 3.728 ( 0.888 0.888 -0.000) 1.256 3.859 ( -0.280 -0.280 0.000) 0.396 3.859 ( 0.280 0.280 0.000) 0.396 3.919 ( -0.758 -0.758 0.000) 1.072 3.919 ( 0.758 0.758 0.000) 1.072 4.019 ( -1.543 -1.543 0.000) 2.182 4.019 ( 1.543 1.543 0.000) 2.182 4.027 ( -1.717 -1.717 -0.000) 2.428 4.027 ( 1.717 1.717 -0.000) 2.428 4.185 ( -1.150 -1.150 0.000) 1.626 4.185 ( 1.150 1.150 0.000) 1.626 4.203 ( -0.104 -0.104 -0.000) 0.147 4.203 ( 0.104 0.104 -0.000) 0.147 4.344 ( -0.150 -0.150 0.000) 0.211 4.344 ( 0.150 0.150 -0.000) 0.211 4.346 ( -0.143 -0.143 0.000) 0.203 4.346 ( 0.143 0.143 0.000) 0.203 4.425 ( -1.726 -1.726 0.000) 2.441 4.425 ( 1.726 1.726 0.000) 2.441 4.433 ( -0.036 -0.036 -0.000) 0.050 4.433 ( 0.036 0.036 -0.000) 0.050 4.697 ( -0.625 -0.625 -0.000) 0.885 4.697 ( 0.625 0.625 -0.000) 0.885 4.783 ( -0.429 -0.429 -0.000) 0.606 4.783 ( 0.429 0.429 -0.000) 0.606 4.793 ( -0.929 -0.929 0.000) 1.314 4.793 ( 0.929 0.929 0.000) 1.314 4.867 ( -0.321 -0.321 0.000) 0.453 4.867 ( 0.321 0.321 0.000) 0.453 4.896 ( -0.137 -0.137 -0.000) 0.194 4.896 ( 0.137 0.137 -0.000) 0.194 4.899 ( -1.076 -1.076 0.000) 1.522 4.899 ( 1.076 1.076 0.000) 1.522 5.003 ( -0.196 -0.196 -0.000) 0.278 5.003 ( 0.196 0.196 -0.000) 0.278 5.005 ( -0.028 -0.028 0.000) 0.040 5.005 ( 0.028 0.028 0.000) 0.040 5.090 ( -0.490 -0.490 0.000) 0.694 5.090 ( 0.490 0.490 0.000) 0.694 5.115 ( -0.136 -0.136 -0.000) 0.192 5.115 ( 0.136 0.136 -0.000) 0.192 5.229 ( -0.207 -0.207 -0.000) 0.293 5.229 ( 0.207 0.207 -0.000) 0.293 5.237 ( -1.920 -1.920 0.000) 2.716 5.237 ( 1.920 1.920 0.000) 2.716 5.348 ( -2.095 -2.095 0.000) 2.962 5.348 ( 2.095 2.095 0.000) 2.962 5.455 ( -0.954 -0.954 0.000) 1.349 5.455 ( 0.954 0.954 0.000) 1.349 5.545 ( -1.114 -1.114 0.000) 1.575 5.545 ( 1.114 1.114 0.000) 1.575 5.550 ( -1.906 -1.906 -0.000) 2.696 5.550 ( 1.906 1.906 -0.000) 2.696 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 8.378 -9.821 -0.000) 12.909 1.140 ( 8.597 -7.716 -0.000) 11.552 1.226 ( 6.992 -12.951 -0.000) 14.718 1.266 ( 6.579 -11.570 -0.000) 13.310 1.504 ( 4.521 13.093 -0.000) 13.852 1.515 ( 6.412 9.985 -0.000) 11.867 1.803 ( -5.614 -4.889 0.000) 7.444 1.842 ( -6.132 -5.842 0.000) 8.469 1.957 ( -2.243 3.058 0.000) 3.792 2.032 ( -3.513 0.632 0.000) 3.570 2.047 ( 2.892 -5.577 -0.000) 6.282 2.067 ( 3.812 -9.888 -0.000) 10.597 2.107 ( 2.627 2.662 -0.000) 3.740 2.135 ( 1.301 2.008 -0.000) 2.393 2.160 ( 1.214 0.395 -0.000) 1.277 2.186 ( 1.907 -1.337 -0.000) 2.329 2.238 ( 0.087 2.004 -0.000) 2.006 2.303 ( -1.093 -2.046 0.000) 2.319 2.329 ( 1.621 -1.703 -0.000) 2.351 2.369 ( -1.766 -1.411 0.000) 2.260 2.396 ( 2.595 -4.675 -0.000) 5.347 2.470 ( -1.154 -3.816 0.000) 3.987 2.512 ( -1.486 0.248 0.000) 1.506 2.541 ( 5.263 0.054 -0.000) 5.263 2.558 ( 0.054 1.033 -0.000) 1.035 2.570 ( -1.499 -1.442 0.000) 2.080 2.606 ( -0.584 -1.783 0.000) 1.876 2.636 ( 2.250 -1.777 -0.000) 2.867 2.676 ( 1.544 -3.278 -0.000) 3.623 2.715 ( 0.759 -2.611 -0.000) 2.719 2.775 ( 5.025 -3.075 -0.000) 5.892 2.815 ( 1.027 -2.048 -0.000) 2.291 2.875 ( 3.644 1.882 -0.000) 4.101 2.886 ( 1.158 -0.808 -0.000) 1.412 2.923 ( 0.892 1.313 -0.000) 1.587 2.964 ( 1.641 0.612 -0.000) 1.751 2.993 ( 1.436 3.577 -0.000) 3.855 3.009 ( -0.713 -0.123 0.000) 0.724 3.038 ( -0.451 1.179 0.000) 1.262 3.081 ( -1.715 0.017 0.000) 1.715 3.107 ( -0.301 0.889 0.000) 0.939 3.140 ( -2.151 -1.664 0.000) 2.719 3.148 ( 0.675 2.596 -0.000) 2.683 3.180 ( 1.339 -0.335 -0.000) 1.381 3.235 ( 2.027 -0.487 -0.000) 2.085 3.250 ( 2.572 -2.397 -0.000) 3.516 3.273 ( -1.173 1.944 0.000) 2.271 3.295 ( 0.567 -2.349 0.000) 2.416 3.362 ( -3.004 -0.074 0.000) 3.005 3.412 ( -1.593 2.741 0.000) 3.171 3.432 ( -5.961 1.224 0.000) 6.086 3.462 ( -4.008 2.652 0.000) 4.806 3.508 ( 2.158 0.538 -0.000) 2.224 3.536 ( 0.128 3.086 -0.000) 3.088 3.560 ( 1.022 2.631 -0.000) 2.823 3.565 ( -1.083 5.768 -0.000) 5.869 3.596 ( 0.582 3.358 -0.000) 3.408 3.626 ( 0.522 3.537 -0.000) 3.575 3.653 ( -1.449 -0.357 0.000) 1.493 3.671 ( -3.627 2.355 0.000) 4.325 3.699 ( -1.243 0.484 0.000) 1.334 3.754 ( -1.184 1.461 0.000) 1.880 3.772 ( -0.716 1.586 0.000) 1.740 3.810 ( -6.472 1.739 0.000) 6.702 3.832 ( -2.183 4.962 0.000) 5.421 3.863 ( -1.799 2.377 0.000) 2.981 3.889 ( -3.816 2.220 0.000) 4.415 3.920 ( -1.615 0.790 0.000) 1.798 3.934 ( -2.796 4.334 0.000) 5.158 3.963 ( -4.528 3.358 0.000) 5.637 4.001 ( -3.582 0.877 0.000) 3.688 4.028 ( -3.992 1.637 0.000) 4.314 4.067 ( -6.226 1.297 0.000) 6.359 4.092 ( -4.109 -0.394 0.000) 4.128 4.123 ( -4.163 1.524 0.000) 4.433 4.137 ( 0.060 -0.488 0.000) 0.492 4.156 ( -4.628 -0.205 0.000) 4.632 4.178 ( -2.752 -1.053 0.000) 2.947 4.213 ( 1.906 -1.027 -0.000) 2.165 4.222 ( 4.289 -0.308 -0.000) 4.300 4.244 ( -0.016 -0.419 0.000) 0.420 4.282 ( 1.042 -0.891 -0.000) 1.371 4.340 ( -1.038 0.248 0.000) 1.067 4.348 ( 0.852 -0.979 -0.000) 1.298 4.395 ( 0.067 1.806 -0.000) 1.807 4.405 ( 0.603 -0.998 -0.000) 1.166 4.449 ( -0.032 -1.341 0.000) 1.342 4.514 ( -1.074 -0.642 0.000) 1.251 4.577 ( 6.197 -3.975 -0.000) 7.363 4.586 ( 3.608 -1.966 -0.000) 4.108 4.646 ( 3.596 -2.418 -0.000) 4.334 4.686 ( 3.195 -1.982 -0.000) 3.759 4.688 ( 2.199 -3.286 -0.000) 3.954 4.716 ( 0.660 -3.191 0.000) 3.258 4.763 ( 1.641 -1.412 -0.000) 2.165 4.770 ( 0.638 0.000 -0.000) 0.638 4.821 ( 1.071 -2.845 -0.000) 3.040 4.829 ( -0.376 -1.580 0.000) 1.624 4.901 ( 2.103 2.698 -0.000) 3.421 4.912 ( 3.137 0.634 -0.000) 3.200 4.934 ( 1.248 -0.994 -0.000) 1.595 4.977 ( 0.303 -1.094 -0.000) 1.135 4.992 ( 0.657 -2.233 -0.000) 2.328 5.011 ( 1.024 -1.665 -0.000) 1.955 5.074 ( 0.994 1.735 -0.000) 1.999 5.086 ( 0.028 -0.675 0.000) 0.676 5.134 ( 0.567 -0.352 -0.000) 0.667 5.137 ( 0.784 -1.252 -0.000) 1.478 5.157 ( 2.309 -0.629 -0.000) 2.393 5.169 ( 4.011 3.217 -0.000) 5.142 5.196 ( -1.275 -0.085 0.000) 1.278 5.243 ( 0.746 -0.448 -0.000) 0.870 5.338 ( 0.154 -0.096 -0.000) 0.181 5.357 ( -0.054 -0.365 0.000) 0.369 5.413 ( 0.771 -0.160 -0.000) 0.787 5.444 ( -0.925 -3.293 0.000) 3.421 5.447 ( 2.028 -1.487 -0.000) 2.514 5.555 ( -2.100 -6.254 0.000) 6.597 5.746 ( -3.708 9.594 0.000) 10.286 5.800 ( -5.566 5.930 0.000) 8.133 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 6.628 -0.000 -0.000) 6.628 1.035 ( 10.644 -0.000 -0.000) 10.644 1.170 ( 14.887 -0.000 -0.000) 14.887 1.202 ( 10.934 -0.000 -0.000) 10.934 1.445 ( -12.804 0.000 0.000) 12.804 1.464 ( -10.936 0.000 0.000) 10.936 1.853 ( -2.103 0.000 0.000) 2.103 1.940 ( 9.897 -0.000 -0.000) 9.897 1.958 ( 3.957 -0.000 -0.000) 3.957 1.997 ( 12.843 -0.000 -0.000) 12.843 2.013 ( 0.334 -0.000 -0.000) 0.334 2.032 ( 4.258 -0.000 -0.000) 4.258 2.104 ( -6.345 0.000 0.000) 6.345 2.120 ( 2.602 -0.000 -0.000) 2.602 2.157 ( -2.249 0.000 0.000) 2.249 2.172 ( -2.030 0.000 0.000) 2.030 2.244 ( -2.216 0.000 0.000) 2.216 2.301 ( -1.938 0.000 0.000) 1.938 2.331 ( 11.111 -0.000 -0.000) 11.111 2.381 ( -1.062 0.000 0.000) 1.062 2.403 ( 1.827 -0.000 -0.000) 1.827 2.471 ( 1.258 -0.000 -0.000) 1.258 2.484 ( 2.737 -0.000 -0.000) 2.737 2.544 ( 2.480 -0.000 -0.000) 2.480 2.548 ( 0.616 -0.000 -0.000) 0.616 2.566 ( -0.038 0.000 0.000) 0.038 2.611 ( 2.076 -0.000 -0.000) 2.076 2.655 ( -1.325 0.000 0.000) 1.325 2.660 ( 0.025 -0.000 -0.000) 0.025 2.671 ( 3.997 -0.000 -0.000) 3.997 2.731 ( 5.474 -0.000 -0.000) 5.474 2.804 ( 1.655 -0.000 -0.000) 1.655 2.832 ( -3.747 0.000 0.000) 3.747 2.876 ( 0.504 -0.000 -0.000) 0.504 2.925 ( -0.048 0.000 0.000) 0.048 2.946 ( 1.945 -0.000 -0.000) 1.945 2.967 ( -6.334 0.000 0.000) 6.334 3.028 ( -3.162 0.000 0.000) 3.162 3.036 ( 1.581 -0.000 -0.000) 1.581 3.098 ( -1.750 0.000 0.000) 1.750 3.106 ( -1.083 0.000 0.000) 1.083 3.137 ( -2.707 0.000 0.000) 2.707 3.175 ( 0.159 -0.000 -0.000) 0.159 3.184 ( 3.506 -0.000 -0.000) 3.506 3.188 ( 3.048 -0.000 -0.000) 3.048 3.213 ( 0.801 -0.000 -0.000) 0.801 3.285 ( -2.622 0.000 0.000) 2.622 3.301 ( 3.103 -0.000 -0.000) 3.103 3.404 ( 1.652 -0.000 -0.000) 1.652 3.429 ( -4.230 0.000 0.000) 4.230 3.464 ( 0.068 -0.000 -0.000) 0.068 3.493 ( -5.025 0.000 0.000) 5.025 3.515 ( -3.650 0.000 0.000) 3.650 3.520 ( -4.754 0.000 0.000) 4.754 3.560 ( -3.524 0.000 0.000) 3.524 3.571 ( -5.107 0.000 0.000) 5.107 3.588 ( -1.893 0.000 0.000) 1.893 3.626 ( -2.674 0.000 0.000) 2.674 3.661 ( -0.519 0.000 0.000) 0.519 3.705 ( -0.221 0.000 0.000) 0.221 3.732 ( -1.316 0.000 0.000) 1.316 3.753 ( -1.573 0.000 0.000) 1.573 3.763 ( -3.549 0.000 0.000) 3.549 3.818 ( -6.182 0.000 0.000) 6.182 3.887 ( -3.863 0.000 0.000) 3.863 3.920 ( -0.090 0.000 0.000) 0.090 3.921 ( -1.802 0.000 0.000) 1.802 3.940 ( -0.253 0.000 0.000) 0.253 3.971 ( -3.613 0.000 0.000) 3.613 4.032 ( -1.692 0.000 0.000) 1.692 4.048 ( 0.179 -0.000 -0.000) 0.179 4.050 ( 1.058 -0.000 -0.000) 1.058 4.090 ( -0.011 0.000 0.000) 0.011 4.141 ( -1.649 0.000 0.000) 1.649 4.154 ( 0.815 -0.000 -0.000) 0.815 4.158 ( -0.049 0.000 0.000) 0.049 4.164 ( -1.247 0.000 0.000) 1.247 4.194 ( 2.586 -0.000 -0.000) 2.586 4.226 ( -0.187 0.000 0.000) 0.187 4.230 ( -1.769 0.000 0.000) 1.769 4.274 ( 0.104 -0.000 -0.000) 0.104 4.317 ( 0.530 -0.000 -0.000) 0.530 4.326 ( 1.245 -0.000 -0.000) 1.245 4.368 ( 2.915 -0.000 -0.000) 2.915 4.395 ( 2.117 -0.000 -0.000) 2.117 4.401 ( -0.201 0.000 0.000) 0.201 4.434 ( -0.359 0.000 0.000) 0.359 4.451 ( 0.881 -0.000 -0.000) 0.881 4.477 ( 1.155 -0.000 -0.000) 1.155 4.586 ( 3.669 -0.000 -0.000) 3.669 4.613 ( 1.899 -0.000 -0.000) 1.899 4.637 ( 0.310 -0.000 -0.000) 0.310 4.674 ( 2.928 -0.000 -0.000) 2.928 4.719 ( 4.222 -0.000 -0.000) 4.222 4.737 ( 1.014 -0.000 -0.000) 1.014 4.765 ( 2.068 -0.000 -0.000) 2.068 4.826 ( 0.502 -0.000 -0.000) 0.502 4.839 ( -0.847 0.000 0.000) 0.847 4.866 ( 2.058 -0.000 -0.000) 2.058 4.875 ( -1.390 0.000 0.000) 1.390 4.927 ( 1.480 -0.000 -0.000) 1.480 4.945 ( 3.828 -0.000 -0.000) 3.828 4.979 ( -0.657 0.000 0.000) 0.657 5.034 ( -0.413 0.000 0.000) 0.413 5.067 ( -0.798 0.000 0.000) 0.798 5.082 ( -1.012 0.000 0.000) 1.012 5.109 ( 1.517 -0.000 -0.000) 1.517 5.113 ( -0.793 0.000 0.000) 0.793 5.135 ( 0.703 -0.000 -0.000) 0.703 5.136 ( -0.386 0.000 0.000) 0.386 5.219 ( 0.573 -0.000 -0.000) 0.573 5.227 ( -1.158 0.000 0.000) 1.158 5.342 ( 1.225 -0.000 -0.000) 1.225 5.347 ( -1.082 0.000 0.000) 1.082 5.404 ( -0.713 0.000 0.000) 0.713 5.435 ( 2.891 -0.000 -0.000) 2.891 5.458 ( 5.275 -0.000 -0.000) 5.275 5.577 ( 6.607 -0.000 -0.000) 6.607 5.785 ( -10.326 0.000 0.000) 10.326 5.855 ( -6.807 0.000 0.000) 6.807 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 6.491 -7.734 0.000) 10.097 0.968 ( 7.734 -6.491 0.000) 10.097 1.035 ( 8.240 -10.290 -0.000) 13.183 1.035 ( 10.290 -8.240 0.000) 13.183 1.672 ( -2.468 -3.100 0.000) 3.963 1.672 ( 3.100 2.468 0.000) 3.963 1.734 ( -6.044 -4.215 0.000) 7.369 1.734 ( 4.215 6.044 0.000) 7.369 1.867 ( 5.390 -5.470 0.000) 7.680 1.867 ( 5.470 -5.390 0.000) 7.680 2.053 ( -2.779 1.930 0.000) 3.383 2.053 ( -1.930 2.779 0.000) 3.383 2.107 ( 1.347 -7.569 0.000) 7.688 2.107 ( 7.569 -1.347 -0.000) 7.688 2.197 ( -1.661 1.570 0.000) 2.286 2.197 ( -1.570 1.661 0.000) 2.286 2.274 ( -3.072 0.464 0.000) 3.107 2.274 ( -0.464 3.072 0.000) 3.107 2.326 ( 1.043 -1.168 0.000) 1.565 2.326 ( 1.168 -1.043 0.000) 1.565 2.409 ( -1.219 -0.865 0.000) 1.495 2.409 ( 0.865 1.219 0.000) 1.495 2.512 ( 0.850 -2.728 0.000) 2.857 2.512 ( 2.728 -0.850 0.000) 2.857 2.539 ( 0.838 -1.141 0.000) 1.415 2.539 ( 1.141 -0.838 0.000) 1.415 2.586 ( 1.635 -2.380 0.000) 2.888 2.586 ( 2.380 -1.635 0.000) 2.888 2.666 ( -0.583 -0.426 0.000) 0.722 2.666 ( 0.426 0.583 0.000) 0.722 2.752 ( 0.728 -3.461 0.000) 3.537 2.752 ( 3.461 -0.728 0.000) 3.537 2.840 ( 2.453 -3.855 -0.000) 4.569 2.840 ( 3.855 -2.453 0.000) 4.569 2.963 ( -1.796 -0.649 0.000) 1.910 2.963 ( 0.649 1.796 0.000) 1.910 3.005 ( -1.442 -3.535 0.000) 3.817 3.005 ( 3.535 1.442 -0.000) 3.817 3.080 ( -2.274 1.177 0.000) 2.561 3.080 ( -1.177 2.274 0.000) 2.561 3.131 ( -0.993 0.234 0.000) 1.020 3.131 ( -0.234 0.993 0.000) 1.020 3.172 ( 0.811 -1.604 0.000) 1.797 3.172 ( 1.604 -0.811 0.000) 1.797 3.235 ( -0.644 -1.923 0.000) 2.028 3.235 ( 1.923 0.644 0.000) 2.028 3.289 ( -2.715 -1.699 0.000) 3.203 3.289 ( 1.699 2.715 -0.000) 3.203 3.430 ( -9.173 0.033 0.000) 9.173 3.430 ( -0.033 9.173 -0.000) 9.173 3.489 ( -1.720 -0.450 0.000) 1.778 3.489 ( 0.450 1.720 -0.000) 1.778 3.541 ( -3.465 1.274 0.000) 3.692 3.541 ( -1.274 3.465 0.000) 3.692 3.633 ( -3.257 1.883 0.000) 3.762 3.633 ( -1.883 3.257 0.000) 3.762 3.647 ( -1.210 -0.635 0.000) 1.367 3.647 ( 0.635 1.210 -0.000) 1.367 3.714 ( -4.319 0.430 0.000) 4.340 3.714 ( -0.430 4.319 -0.000) 4.340 3.743 ( -2.134 -0.842 0.000) 2.294 3.743 ( 0.842 2.134 0.000) 2.294 3.835 ( -5.525 1.454 0.000) 5.713 3.835 ( -1.454 5.525 0.000) 5.713 3.888 ( -2.739 -0.731 0.000) 2.835 3.888 ( 0.731 2.739 0.000) 2.835 3.951 ( -3.219 2.373 0.000) 4.000 3.951 ( -2.373 3.219 0.000) 4.000 4.039 ( -3.958 0.686 0.000) 4.017 4.039 ( -0.686 3.958 0.000) 4.017 4.071 ( -2.128 0.452 0.000) 2.176 4.071 ( -0.452 2.128 0.000) 2.176 4.075 ( -5.730 0.505 0.000) 5.752 4.075 ( -0.505 5.730 -0.000) 5.752 4.141 ( -2.466 -1.454 0.000) 2.863 4.141 ( 1.454 2.466 0.000) 2.863 4.156 ( -3.771 0.580 0.000) 3.815 4.156 ( -0.580 3.771 0.000) 3.815 4.227 ( -1.622 -0.015 0.000) 1.622 4.227 ( 0.015 1.622 0.000) 1.622 4.253 ( -1.192 -1.896 0.000) 2.239 4.253 ( 1.896 1.192 0.000) 2.239 4.339 ( -0.814 -1.180 0.000) 1.434 4.339 ( 1.180 0.814 0.000) 1.434 4.395 ( 0.341 -0.724 0.000) 0.800 4.395 ( 0.724 -0.341 0.000) 0.800 4.472 ( -1.260 -3.884 0.000) 4.083 4.472 ( 3.884 1.260 -0.000) 4.083 4.524 ( 0.659 -5.136 0.000) 5.178 4.524 ( 5.136 -0.659 -0.000) 5.178 4.614 ( -0.256 -4.818 0.000) 4.825 4.614 ( 4.818 0.256 -0.000) 4.825 4.655 ( 1.235 -1.667 0.000) 2.075 4.655 ( 1.667 -1.235 0.000) 2.075 4.764 ( -0.936 -1.951 0.000) 2.164 4.764 ( 1.951 0.936 -0.000) 2.164 4.784 ( -0.439 -2.679 0.000) 2.715 4.784 ( 2.679 0.439 -0.000) 2.715 4.897 ( 1.598 -2.549 -0.000) 3.008 4.897 ( 2.549 -1.598 -0.000) 3.008 4.933 ( 2.095 -3.912 0.000) 4.438 4.933 ( 3.912 -2.095 -0.000) 4.438 4.964 ( -0.786 -0.758 0.000) 1.092 4.964 ( 0.758 0.786 0.000) 1.092 5.076 ( 2.819 -3.617 0.000) 4.586 5.076 ( 3.617 -2.819 0.000) 4.586 5.113 ( -1.433 1.337 0.000) 1.960 5.113 ( -1.337 1.433 0.000) 1.960 5.182 ( -1.861 -1.612 0.000) 2.462 5.182 ( 1.612 1.861 0.000) 2.462 5.217 ( -1.040 -2.190 0.000) 2.425 5.217 ( 2.190 1.040 -0.000) 2.425 5.345 ( -0.069 -0.986 0.000) 0.988 5.345 ( 0.986 0.069 0.000) 0.988 5.394 ( 0.622 -1.360 0.000) 1.496 5.394 ( 1.360 -0.622 -0.000) 1.496 5.455 ( -0.522 -3.629 0.000) 3.667 5.455 ( 3.629 0.522 0.000) 3.667 5.908 ( -6.345 5.801 0.000) 8.597 5.908 ( -5.801 6.345 0.000) 8.597 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 5.667 -0.000 -0.000) 5.667 0.896 ( 6.205 -0.000 -0.000) 6.205 0.929 ( 10.124 -0.000 -0.000) 10.124 0.970 ( 12.169 -0.000 -0.000) 12.169 1.605 ( 0.616 -0.000 -0.000) 0.616 1.671 ( -8.702 0.000 0.000) 8.702 1.678 ( 12.606 -0.000 -0.000) 12.606 1.788 ( -1.606 0.000 0.000) 1.606 1.853 ( 1.288 -0.000 -0.000) 1.288 1.914 ( 5.219 -0.000 -0.000) 5.219 1.937 ( 0.598 -0.000 -0.000) 0.598 2.071 ( 8.849 -0.000 -0.000) 8.849 2.093 ( -4.609 0.000 0.000) 4.609 2.138 ( -0.275 0.000 0.000) 0.275 2.204 ( -4.202 0.000 0.000) 4.202 2.210 ( -0.924 0.000 0.000) 0.924 2.252 ( -3.052 0.000 0.000) 3.052 2.280 ( 0.560 -0.000 -0.000) 0.560 2.327 ( 4.201 -0.000 -0.000) 4.201 2.347 ( 3.422 -0.000 -0.000) 3.422 2.407 ( -2.542 0.000 0.000) 2.542 2.418 ( -2.172 0.000 0.000) 2.172 2.457 ( -0.509 0.000 0.000) 0.509 2.509 ( 1.571 -0.000 -0.000) 1.571 2.522 ( 2.809 -0.000 -0.000) 2.809 2.555 ( 0.689 -0.000 -0.000) 0.689 2.560 ( 6.370 -0.000 -0.000) 6.370 2.577 ( 1.251 -0.000 -0.000) 1.251 2.639 ( 1.030 -0.000 -0.000) 1.030 2.697 ( -3.322 0.000 0.000) 3.322 2.709 ( -1.715 0.000 0.000) 1.715 2.761 ( 6.968 -0.000 -0.000) 6.968 2.770 ( 2.091 -0.000 -0.000) 2.091 2.823 ( 5.127 -0.000 -0.000) 5.127 2.954 ( -0.685 0.000 0.000) 0.685 2.963 ( -3.111 0.000 0.000) 3.111 3.006 ( 0.249 -0.000 -0.000) 0.249 3.007 ( 1.917 -0.000 -0.000) 1.917 3.079 ( 0.098 -0.000 -0.000) 0.098 3.106 ( 0.724 -0.000 -0.000) 0.724 3.131 ( -0.220 0.000 0.000) 0.220 3.142 ( 1.069 -0.000 -0.000) 1.069 3.146 ( -2.673 0.000 0.000) 2.673 3.183 ( -0.354 0.000 0.000) 0.354 3.208 ( -0.077 0.000 0.000) 0.077 3.248 ( 2.801 -0.000 -0.000) 2.801 3.261 ( -3.766 0.000 0.000) 3.766 3.315 ( 1.822 -0.000 -0.000) 1.822 3.429 ( -8.848 0.000 0.000) 8.848 3.473 ( -1.592 0.000 0.000) 1.592 3.478 ( -2.294 0.000 0.000) 2.294 3.560 ( -1.779 0.000 0.000) 1.779 3.581 ( -3.272 0.000 0.000) 3.272 3.609 ( -1.818 0.000 0.000) 1.818 3.627 ( -0.246 0.000 0.000) 0.246 3.627 ( -1.036 0.000 0.000) 1.036 3.654 ( -3.491 0.000 0.000) 3.491 3.670 ( -2.525 0.000 0.000) 2.525 3.693 ( -6.418 0.000 0.000) 6.418 3.741 ( -2.058 0.000 0.000) 2.058 3.753 ( 0.109 -0.000 -0.000) 0.109 3.759 ( 0.773 -0.000 -0.000) 0.773 3.843 ( -5.582 0.000 0.000) 5.582 3.878 ( -0.349 0.000 0.000) 0.349 3.909 ( -0.290 0.000 0.000) 0.290 3.952 ( 2.396 -0.000 -0.000) 2.396 3.959 ( -4.457 0.000 0.000) 4.457 3.976 ( -4.083 0.000 0.000) 4.083 4.033 ( 0.315 -0.000 -0.000) 0.315 4.050 ( 2.964 -0.000 -0.000) 2.964 4.083 ( -2.790 0.000 0.000) 2.790 4.089 ( -5.604 0.000 0.000) 5.604 4.097 ( -0.711 0.000 0.000) 0.711 4.103 ( -3.482 0.000 0.000) 3.482 4.138 ( 0.452 -0.000 -0.000) 0.452 4.178 ( -0.683 0.000 0.000) 0.683 4.193 ( -1.173 0.000 0.000) 1.173 4.197 ( -2.210 0.000 0.000) 2.210 4.218 ( 2.282 -0.000 -0.000) 2.282 4.267 ( -0.705 0.000 0.000) 0.705 4.280 ( 2.380 -0.000 -0.000) 2.380 4.286 ( -1.477 0.000 0.000) 1.477 4.319 ( -1.307 0.000 0.000) 1.307 4.364 ( -2.572 0.000 0.000) 2.572 4.368 ( -0.357 0.000 0.000) 0.357 4.381 ( 1.831 -0.000 -0.000) 1.831 4.419 ( 0.658 -0.000 -0.000) 0.658 4.457 ( 1.162 -0.000 -0.000) 1.162 4.458 ( 2.367 -0.000 -0.000) 2.367 4.524 ( 5.721 -0.000 -0.000) 5.721 4.543 ( 0.104 -0.000 -0.000) 0.104 4.630 ( -0.275 0.000 0.000) 0.275 4.643 ( 1.330 -0.000 -0.000) 1.330 4.660 ( 1.685 -0.000 -0.000) 1.685 4.732 ( -0.402 0.000 0.000) 0.402 4.742 ( -0.656 0.000 0.000) 0.656 4.804 ( 2.137 -0.000 -0.000) 2.137 4.822 ( 2.091 -0.000 -0.000) 2.091 4.840 ( 0.234 -0.000 -0.000) 0.234 4.875 ( 1.887 -0.000 -0.000) 1.887 4.883 ( 2.787 -0.000 -0.000) 2.787 4.891 ( 1.472 -0.000 -0.000) 1.472 4.960 ( 5.513 -0.000 -0.000) 5.513 4.988 ( 1.263 -0.000 -0.000) 1.263 5.026 ( 4.152 -0.000 -0.000) 4.152 5.043 ( 2.719 -0.000 -0.000) 2.719 5.132 ( -1.696 0.000 0.000) 1.696 5.136 ( -1.033 0.000 0.000) 1.033 5.150 ( -2.691 0.000 0.000) 2.691 5.179 ( -2.367 0.000 0.000) 2.367 5.217 ( 0.931 -0.000 -0.000) 0.931 5.218 ( 1.929 -0.000 -0.000) 1.929 5.322 ( 0.693 -0.000 -0.000) 0.693 5.352 ( 2.039 -0.000 -0.000) 2.039 5.379 ( 0.963 -0.000 -0.000) 0.963 5.398 ( 1.306 -0.000 -0.000) 1.306 5.414 ( -0.488 0.000 0.000) 0.488 5.468 ( 4.910 -0.000 -0.000) 4.910 5.961 ( -7.865 0.000 0.000) 7.865 5.979 ( -5.918 0.000 0.000) 5.918 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -0.000 -0.000 -0.000) 0.000 0.828 ( -0.000 -0.000 -0.000) 0.000 0.834 ( 0.000 0.000 0.000) 0.000 0.834 ( 0.000 0.000 0.000) 0.000 1.550 ( -0.000 -0.000 -38.541) 38.541 1.550 ( 0.000 0.000 38.541) 38.541 1.817 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.862 ( -0.000 -0.000 -1.035) 1.035 1.862 ( 0.000 0.000 1.035) 1.035 1.931 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 2.170 ( -0.000 -0.000 -4.453) 4.453 2.170 ( 0.000 0.000 4.453) 4.453 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.268 ( -0.000 -0.000 -4.394) 4.394 2.268 ( 0.000 0.000 4.394) 4.394 2.289 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.479 ( -0.000 -0.000 -0.145) 0.145 2.479 ( 0.000 0.000 0.145) 0.145 2.488 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.654 ( -0.000 -0.000 -6.582) 6.582 2.654 ( 0.000 0.000 6.582) 6.582 2.734 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.749 ( -0.000 -0.000 -5.867) 5.867 2.749 ( 0.000 0.000 5.867) 5.867 2.962 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.084 ( -0.000 -0.000 -2.546) 2.546 3.084 ( 0.000 0.000 2.546) 2.546 3.133 ( -0.000 -0.000 -2.840) 2.840 3.133 ( 0.000 0.000 2.840) 2.840 3.189 ( -0.000 -0.000 -2.673) 2.673 3.189 ( 0.000 0.000 2.673) 2.673 3.209 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.499 ( -0.000 -0.000 -3.250) 3.250 3.499 ( 0.000 0.000 3.250) 3.250 3.573 ( -0.000 -0.000 -0.810) 0.810 3.573 ( 0.000 0.000 0.810) 0.810 3.608 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.702 ( -0.000 -0.000 -0.920) 0.920 3.702 ( 0.000 0.000 0.920) 0.920 3.744 ( -0.000 -0.000 -4.695) 4.695 3.744 ( 0.000 0.000 4.695) 4.695 3.755 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.905 ( -0.000 -0.000 -0.000) 0.000 3.905 ( -0.000 -0.000 -0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.975 ( -0.000 -0.000 -0.036) 0.036 3.975 ( 0.000 0.000 0.036) 0.036 4.053 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.129 ( -0.000 -0.000 -1.270) 1.270 4.129 ( 0.000 0.000 1.270) 1.270 4.183 ( -0.000 -0.000 -0.071) 0.071 4.183 ( 0.000 0.000 0.071) 0.071 4.197 ( -0.000 -0.000 -5.333) 5.333 4.197 ( 0.000 0.000 5.333) 5.333 4.220 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.335 ( -0.000 -0.000 -2.825) 2.825 4.335 ( 0.000 0.000 2.825) 2.825 4.367 ( -0.000 -0.000 -0.644) 0.644 4.367 ( 0.000 0.000 0.644) 0.644 4.372 ( -0.000 -0.000 -0.000) 0.000 4.372 ( -0.000 -0.000 -0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.590 ( -0.000 -0.000 -0.360) 0.360 4.590 ( 0.000 0.000 0.360) 0.360 4.636 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.774 ( -0.000 -0.000 -0.471) 0.471 4.774 ( 0.000 0.000 0.471) 0.471 4.789 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.853 ( -0.000 -0.000 -0.929) 0.929 4.853 ( 0.000 0.000 0.929) 0.929 4.911 ( -0.000 -0.000 -2.451) 2.451 4.911 ( 0.000 0.000 2.451) 2.451 5.009 ( -0.000 -0.000 -3.619) 3.619 5.009 ( 0.000 0.000 3.619) 3.619 5.151 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.192 ( -0.000 -0.000 -2.619) 2.619 5.192 ( 0.000 0.000 0.094) 0.094 5.192 ( 0.000 0.000 -0.094) 0.094 5.192 ( 0.000 0.000 2.619) 2.619 5.318 ( -0.000 -0.000 -2.463) 2.463 5.318 ( 0.000 0.000 2.463) 2.463 5.382 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.420 ( -0.000 -0.000 -0.657) 0.657 5.420 ( 0.000 0.000 0.657) 0.657 6.042 ( -0.000 -0.000 -5.566) 5.566 6.042 ( 0.000 0.000 5.566) 5.566 =================== 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 3/17280 10.0 507.115 507.115 426.678 0.000 -0.000 -0.000 3/17280 20.0 65.513 65.513 53.002 0.000 -0.000 -0.000 3/17280 30.0 20.411 20.411 16.437 0.000 -0.000 -0.000 3/17280 40.0 10.105 10.105 8.134 0.000 -0.000 -0.000 3/17280 50.0 6.394 6.394 5.115 0.000 -0.000 -0.000 3/17280 60.0 4.639 4.639 3.677 0.000 -0.000 -0.000 3/17280 70.0 3.650 3.650 2.864 0.000 -0.000 -0.000 3/17280 80.0 3.021 3.021 2.348 0.000 -0.000 -0.000 3/17280 90.0 2.587 2.587 1.994 0.000 -0.000 -0.000 3/17280 100.0 2.269 2.269 1.736 0.000 -0.000 -0.000 3/17280 110.0 2.025 2.025 1.540 0.000 -0.000 -0.000 3/17280 120.0 1.831 1.831 1.385 0.000 -0.000 -0.000 3/17280 130.0 1.673 1.673 1.260 0.000 -0.000 -0.000 3/17280 140.0 1.541 1.541 1.157 0.000 -0.000 -0.000 3/17280 150.0 1.429 1.429 1.069 0.000 -0.000 -0.000 3/17280 160.0 1.333 1.333 0.995 0.000 -0.000 -0.000 3/17280 170.0 1.250 1.250 0.930 0.000 -0.000 -0.000 3/17280 180.0 1.177 1.177 0.874 0.000 -0.000 -0.000 3/17280 190.0 1.112 1.112 0.824 0.000 -0.000 -0.000 3/17280 200.0 1.054 1.054 0.780 0.000 -0.000 -0.000 3/17280 210.0 1.002 1.002 0.741 0.000 -0.000 -0.000 3/17280 220.0 0.955 0.955 0.705 0.000 -0.000 -0.000 3/17280 230.0 0.912 0.912 0.673 0.000 -0.000 -0.000 3/17280 240.0 0.873 0.873 0.643 0.000 -0.000 -0.000 3/17280 250.0 0.838 0.838 0.617 0.000 -0.000 -0.000 3/17280 260.0 0.805 0.805 0.592 0.000 -0.000 -0.000 3/17280 270.0 0.774 0.774 0.569 0.000 -0.000 -0.000 3/17280 280.0 0.746 0.746 0.548 0.000 -0.000 -0.000 3/17280 290.0 0.720 0.720 0.529 0.000 -0.000 -0.000 3/17280 300.0 0.696 0.696 0.510 0.000 -0.000 -0.000 3/17280 310.0 0.673 0.673 0.494 0.000 -0.000 -0.000 3/17280 320.0 0.652 0.652 0.478 0.000 -0.000 -0.000 3/17280 330.0 0.632 0.632 0.463 0.000 -0.000 -0.000 3/17280 340.0 0.613 0.613 0.449 0.000 -0.000 -0.000 3/17280 350.0 0.596 0.596 0.436 0.000 -0.000 -0.000 3/17280 360.0 0.579 0.579 0.424 0.000 -0.000 -0.000 3/17280 370.0 0.563 0.563 0.412 0.000 -0.000 -0.000 3/17280 380.0 0.548 0.548 0.401 0.000 -0.000 -0.000 3/17280 390.0 0.534 0.534 0.390 0.000 -0.000 -0.000 3/17280 400.0 0.521 0.521 0.380 0.000 -0.000 -0.000 3/17280 410.0 0.508 0.508 0.371 0.000 -0.000 -0.000 3/17280 420.0 0.496 0.496 0.362 0.000 -0.000 -0.000 3/17280 430.0 0.484 0.484 0.354 0.000 -0.000 -0.000 3/17280 440.0 0.473 0.473 0.345 0.000 -0.000 -0.000 3/17280 450.0 0.463 0.463 0.338 0.000 -0.000 -0.000 3/17280 460.0 0.453 0.453 0.330 0.000 -0.000 -0.000 3/17280 470.0 0.443 0.443 0.323 0.000 -0.000 -0.000 3/17280 480.0 0.434 0.434 0.316 0.000 -0.000 -0.000 3/17280 490.0 0.425 0.425 0.310 0.000 -0.000 -0.000 3/17280 500.0 0.416 0.416 0.304 0.000 -0.000 -0.000 3/17280 510.0 0.408 0.408 0.298 0.000 -0.000 -0.000 3/17280 520.0 0.400 0.400 0.292 0.000 -0.000 -0.000 3/17280 530.0 0.393 0.393 0.286 0.000 -0.000 -0.000 3/17280 540.0 0.385 0.385 0.281 0.000 -0.000 -0.000 3/17280 550.0 0.378 0.378 0.276 0.000 -0.000 -0.000 3/17280 560.0 0.372 0.372 0.271 0.000 -0.000 -0.000 3/17280 570.0 0.365 0.365 0.266 0.000 -0.000 -0.000 3/17280 580.0 0.359 0.359 0.261 0.000 -0.000 -0.000 3/17280 590.0 0.353 0.353 0.257 0.000 -0.000 -0.000 3/17280 600.0 0.347 0.347 0.253 0.000 -0.000 -0.000 3/17280 610.0 0.341 0.341 0.248 0.000 -0.000 -0.000 3/17280 620.0 0.336 0.336 0.244 0.000 -0.000 -0.000 3/17280 630.0 0.330 0.330 0.241 0.000 -0.000 -0.000 3/17280 640.0 0.325 0.325 0.237 0.000 -0.000 -0.000 3/17280 650.0 0.320 0.320 0.233 0.000 -0.000 -0.000 3/17280 660.0 0.315 0.315 0.230 0.000 -0.000 -0.000 3/17280 670.0 0.311 0.311 0.226 0.000 -0.000 -0.000 3/17280 680.0 0.306 0.306 0.223 0.000 -0.000 -0.000 3/17280 690.0 0.302 0.302 0.220 0.000 -0.000 -0.000 3/17280 700.0 0.297 0.297 0.216 0.000 -0.000 -0.000 3/17280 710.0 0.293 0.293 0.213 0.000 -0.000 -0.000 3/17280 720.0 0.289 0.289 0.210 0.000 -0.000 -0.000 3/17280 730.0 0.285 0.285 0.207 0.000 -0.000 -0.000 3/17280 740.0 0.281 0.281 0.205 0.000 -0.000 -0.000 3/17280 750.0 0.278 0.278 0.202 0.000 -0.000 -0.000 3/17280 760.0 0.274 0.274 0.199 0.000 -0.000 -0.000 3/17280 770.0 0.270 0.270 0.197 0.000 -0.000 -0.000 3/17280 780.0 0.267 0.267 0.194 0.000 -0.000 -0.000 3/17280 790.0 0.264 0.264 0.192 0.000 -0.000 -0.000 3/17280 800.0 0.260 0.260 0.189 0.000 -0.000 -0.000 3/17280 810.0 0.257 0.257 0.187 0.000 -0.000 -0.000 3/17280 820.0 0.254 0.254 0.185 0.000 -0.000 -0.000 3/17280 830.0 0.251 0.251 0.182 0.000 -0.000 -0.000 3/17280 840.0 0.248 0.248 0.180 0.000 -0.000 -0.000 3/17280 850.0 0.245 0.245 0.178 0.000 -0.000 -0.000 3/17280 860.0 0.242 0.242 0.176 0.000 -0.000 -0.000 3/17280 870.0 0.239 0.239 0.174 0.000 -0.000 -0.000 3/17280 880.0 0.237 0.237 0.172 0.000 -0.000 -0.000 3/17280 890.0 0.234 0.234 0.170 0.000 -0.000 -0.000 3/17280 900.0 0.231 0.231 0.168 0.000 -0.000 -0.000 3/17280 910.0 0.229 0.229 0.166 0.000 -0.000 -0.000 3/17280 920.0 0.226 0.226 0.165 0.000 -0.000 -0.000 3/17280 930.0 0.224 0.224 0.163 0.000 -0.000 -0.000 3/17280 940.0 0.222 0.222 0.161 0.000 -0.000 -0.000 3/17280 950.0 0.219 0.219 0.159 0.000 -0.000 -0.000 3/17280 960.0 0.217 0.217 0.158 0.000 -0.000 -0.000 3/17280 970.0 0.215 0.215 0.156 0.000 -0.000 -0.000 3/17280 980.0 0.213 0.213 0.154 0.000 -0.000 -0.000 3/17280 990.0 0.210 0.210 0.153 0.000 -0.000 -0.000 3/17280 1000.0 0.208 0.208 0.151 0.000 -0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:25:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|