----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:45:33]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.612813760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.612813760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.597967560000001 Atomic positions (fractional): *1 H 0.13776465090600 0.38553806222742 0.73536158644075 1.008 2 H 0.86223534909400 0.61446193777258 0.73536158644075 1.008 3 H 0.88553806222742 0.63776465090600 0.23536158644075 1.008 4 H 0.61446193777258 0.13776465090600 0.26463841355925 1.008 5 H 0.38553806222742 0.86223534909400 0.26463841355925 1.008 6 H 0.63776465090600 0.11446193777258 0.76463841355925 1.008 7 H 0.36223534909400 0.88553806222742 0.76463841355925 1.008 8 H 0.11446193777258 0.36223534909400 0.23536158644075 1.008 *9 Si 0.29116244865014 0.43241235848820 0.63571061940663 28.085 10 Si 0.70883755134986 0.56758764151180 0.63571061940663 28.085 11 Si 0.93241235848820 0.79116244865014 0.13571061940663 28.085 12 Si 0.56758764151180 0.29116244865014 0.36428938059337 28.085 13 Si 0.06758764151180 0.20883755134986 0.13571061940663 28.085 14 Si 0.20883755134986 0.93241235848820 0.86428938059337 28.085 15 Si 0.79116244865014 0.06758764151180 0.86428938059337 28.085 16 Si 0.43241235848820 0.70883755134986 0.36428938059337 28.085 *17 S 0.50000000000000 0.50000000000000 0.79117236370211 32.065 18 S 0.50000000000000 0.50000000000000 0.20882763629789 32.065 19 S 0.00000000000000 0.00000000000000 0.70882763629789 32.065 20 S 0.00000000000000 0.00000000000000 0.29117236370211 32.065 *21 S 0.20307065160611 0.65081304391739 0.49881915304809 32.065 22 S 0.79692934839389 0.34918695608261 0.49881915304809 32.065 23 S 0.15081304391739 0.70307065160611 0.99881915304809 32.065 24 S 0.34918695608261 0.20307065160611 0.50118084695191 32.065 25 S 0.65081304391739 0.79692934839389 0.50118084695191 32.065 26 S 0.70307065160611 0.84918695608261 0.00118084695191 32.065 27 S 0.29692934839389 0.15081304391739 0.00118084695191 32.065 28 S 0.84918695608261 0.29692934839389 0.99881915304809 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.612813760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.612813760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.597967560000001 Atomic positions (fractional): *1 H 0.13776465090600 0.38553806222742 0.73536158644075 1.008 > 1 2 H 0.86223534909400 0.61446193777258 0.73536158644075 1.008 > 2 3 H 0.88553806222742 0.63776465090600 0.23536158644075 1.008 > 3 4 H 0.61446193777258 0.13776465090600 0.26463841355925 1.008 > 4 5 H 0.38553806222742 0.86223534909400 0.26463841355925 1.008 > 5 6 H 0.63776465090600 0.11446193777258 0.76463841355925 1.008 > 6 7 H 0.36223534909400 0.88553806222742 0.76463841355925 1.008 > 7 8 H 0.11446193777258 0.36223534909400 0.23536158644075 1.008 > 8 *9 Si 0.29116244865014 0.43241235848820 0.63571061940663 28.085 > 9 10 Si 0.70883755134986 0.56758764151180 0.63571061940663 28.085 > 10 11 Si 0.93241235848820 0.79116244865014 0.13571061940663 28.085 > 11 12 Si 0.56758764151180 0.29116244865014 0.36428938059337 28.085 > 12 13 Si 0.06758764151180 0.20883755134986 0.13571061940663 28.085 > 13 14 Si 0.20883755134986 0.93241235848820 0.86428938059337 28.085 > 14 15 Si 0.79116244865014 0.06758764151180 0.86428938059337 28.085 > 15 16 Si 0.43241235848820 0.70883755134986 0.36428938059337 28.085 > 16 *17 S 0.50000000000000 0.50000000000000 0.79117236370211 32.065 > 17 18 S 0.50000000000000 0.50000000000000 0.20882763629789 32.065 > 18 19 S 0.00000000000000 0.00000000000000 0.70882763629789 32.065 > 19 20 S 0.00000000000000 0.00000000000000 0.29117236370211 32.065 > 20 *21 S 0.20307065160611 0.65081304391739 0.49881915304809 32.065 > 21 22 S 0.79692934839389 0.34918695608261 0.49881915304809 32.065 > 22 23 S 0.15081304391739 0.70307065160611 0.99881915304809 32.065 > 23 24 S 0.34918695608261 0.20307065160611 0.50118084695191 32.065 > 24 25 S 0.65081304391739 0.79692934839389 0.50118084695191 32.065 > 25 26 S 0.70307065160611 0.84918695608261 0.00118084695191 32.065 > 26 27 S 0.29692934839389 0.15081304391739 0.00118084695191 32.065 > 27 28 S 0.84918695608261 0.29692934839389 0.99881915304809 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.225627520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.225627520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.597967560000001 Atomic positions (fractional): *1 H 0.06888232545300 0.19276903111371 0.73536158644075 1.008 > 1 2 H 0.56888232545300 0.19276903111371 0.73536158644075 1.008 > 1 3 H 0.06888232545300 0.69276903111371 0.73536158644075 1.008 > 1 4 H 0.56888232545300 0.69276903111371 0.73536158644075 1.008 > 1 5 H 0.43111767454700 0.30723096888629 0.73536158644075 1.008 > 2 6 H 0.93111767454700 0.30723096888629 0.73536158644075 1.008 > 2 7 H 0.43111767454700 0.80723096888629 0.73536158644075 1.008 > 2 8 H 0.93111767454700 0.80723096888629 0.73536158644075 1.008 > 2 9 H 0.44276903111371 0.31888232545300 0.23536158644075 1.008 > 3 10 H 0.94276903111371 0.31888232545300 0.23536158644075 1.008 > 3 11 H 0.44276903111371 0.81888232545300 0.23536158644075 1.008 > 3 12 H 0.94276903111371 0.81888232545300 0.23536158644075 1.008 > 3 13 H 0.30723096888629 0.06888232545300 0.26463841355925 1.008 > 4 14 H 0.80723096888629 0.06888232545300 0.26463841355925 1.008 > 4 15 H 0.30723096888629 0.56888232545300 0.26463841355925 1.008 > 4 16 H 0.80723096888629 0.56888232545300 0.26463841355925 1.008 > 4 17 H 0.19276903111371 0.43111767454700 0.26463841355925 1.008 > 5 18 H 0.69276903111371 0.43111767454700 0.26463841355925 1.008 > 5 19 H 0.19276903111371 0.93111767454700 0.26463841355925 1.008 > 5 20 H 0.69276903111371 0.93111767454700 0.26463841355925 1.008 > 5 21 H 0.31888232545300 0.05723096888629 0.76463841355925 1.008 > 6 22 H 0.81888232545300 0.05723096888629 0.76463841355925 1.008 > 6 23 H 0.31888232545300 0.55723096888629 0.76463841355925 1.008 > 6 24 H 0.81888232545300 0.55723096888629 0.76463841355925 1.008 > 6 25 H 0.18111767454700 0.44276903111371 0.76463841355925 1.008 > 7 26 H 0.68111767454700 0.44276903111371 0.76463841355925 1.008 > 7 27 H 0.18111767454700 0.94276903111371 0.76463841355925 1.008 > 7 28 H 0.68111767454700 0.94276903111371 0.76463841355925 1.008 > 7 29 H 0.05723096888629 0.18111767454700 0.23536158644075 1.008 > 8 30 H 0.55723096888629 0.18111767454700 0.23536158644075 1.008 > 8 31 H 0.05723096888629 0.68111767454700 0.23536158644075 1.008 > 8 32 H 0.55723096888629 0.68111767454700 0.23536158644075 1.008 > 8 *33 Si 0.14558122432507 0.21620617924410 0.63571061940663 28.085 > 9 34 Si 0.64558122432507 0.21620617924410 0.63571061940663 28.085 > 9 35 Si 0.14558122432507 0.71620617924410 0.63571061940663 28.085 > 9 36 Si 0.64558122432507 0.71620617924410 0.63571061940663 28.085 > 9 37 Si 0.35441877567493 0.28379382075590 0.63571061940663 28.085 > 10 38 Si 0.85441877567493 0.28379382075590 0.63571061940663 28.085 > 10 39 Si 0.35441877567493 0.78379382075590 0.63571061940663 28.085 > 10 40 Si 0.85441877567493 0.78379382075590 0.63571061940663 28.085 > 10 41 Si 0.46620617924410 0.39558122432507 0.13571061940663 28.085 > 11 42 Si 0.96620617924410 0.39558122432507 0.13571061940663 28.085 > 11 43 Si 0.46620617924410 0.89558122432507 0.13571061940663 28.085 > 11 44 Si 0.96620617924410 0.89558122432507 0.13571061940663 28.085 > 11 45 Si 0.28379382075590 0.14558122432507 0.36428938059337 28.085 > 12 46 Si 0.78379382075590 0.14558122432507 0.36428938059337 28.085 > 12 47 Si 0.28379382075590 0.64558122432507 0.36428938059337 28.085 > 12 48 Si 0.78379382075590 0.64558122432507 0.36428938059337 28.085 > 12 49 Si 0.03379382075590 0.10441877567493 0.13571061940663 28.085 > 13 50 Si 0.53379382075590 0.10441877567493 0.13571061940663 28.085 > 13 51 Si 0.03379382075590 0.60441877567493 0.13571061940663 28.085 > 13 52 Si 0.53379382075590 0.60441877567493 0.13571061940663 28.085 > 13 53 Si 0.10441877567493 0.46620617924410 0.86428938059337 28.085 > 14 54 Si 0.60441877567493 0.46620617924410 0.86428938059337 28.085 > 14 55 Si 0.10441877567493 0.96620617924410 0.86428938059337 28.085 > 14 56 Si 0.60441877567493 0.96620617924410 0.86428938059337 28.085 > 14 57 Si 0.39558122432507 0.03379382075590 0.86428938059337 28.085 > 15 58 Si 0.89558122432507 0.03379382075590 0.86428938059337 28.085 > 15 59 Si 0.39558122432507 0.53379382075590 0.86428938059337 28.085 > 15 60 Si 0.89558122432507 0.53379382075590 0.86428938059337 28.085 > 15 61 Si 0.21620617924410 0.35441877567493 0.36428938059337 28.085 > 16 62 Si 0.71620617924410 0.35441877567493 0.36428938059337 28.085 > 16 63 Si 0.21620617924410 0.85441877567493 0.36428938059337 28.085 > 16 64 Si 0.71620617924410 0.85441877567493 0.36428938059337 28.085 > 16 *65 S 0.25000000000000 0.25000000000000 0.79117236370211 32.065 > 17 66 S 0.75000000000000 0.25000000000000 0.79117236370211 32.065 > 17 67 S 0.25000000000000 0.75000000000000 0.79117236370211 32.065 > 17 68 S 0.75000000000000 0.75000000000000 0.79117236370211 32.065 > 17 69 S 0.25000000000000 0.25000000000000 0.20882763629789 32.065 > 18 70 S 0.75000000000000 0.25000000000000 0.20882763629789 32.065 > 18 71 S 0.25000000000000 0.75000000000000 0.20882763629789 32.065 > 18 72 S 0.75000000000000 0.75000000000000 0.20882763629789 32.065 > 18 73 S 0.00000000000000 0.00000000000000 0.70882763629789 32.065 > 19 74 S 0.50000000000000 0.00000000000000 0.70882763629789 32.065 > 19 75 S 0.00000000000000 0.50000000000000 0.70882763629789 32.065 > 19 76 S 0.50000000000000 0.50000000000000 0.70882763629789 32.065 > 19 77 S 0.00000000000000 0.00000000000000 0.29117236370211 32.065 > 20 78 S 0.50000000000000 0.00000000000000 0.29117236370211 32.065 > 20 79 S 0.00000000000000 0.50000000000000 0.29117236370211 32.065 > 20 80 S 0.50000000000000 0.50000000000000 0.29117236370211 32.065 > 20 *81 S 0.10153532580305 0.32540652195870 0.49881915304809 32.065 > 21 82 S 0.60153532580306 0.32540652195870 0.49881915304809 32.065 > 21 83 S 0.10153532580305 0.82540652195870 0.49881915304809 32.065 > 21 84 S 0.60153532580306 0.82540652195870 0.49881915304809 32.065 > 21 85 S 0.39846467419694 0.17459347804130 0.49881915304809 32.065 > 22 86 S 0.89846467419694 0.17459347804130 0.49881915304809 32.065 > 22 87 S 0.39846467419694 0.67459347804130 0.49881915304809 32.065 > 22 88 S 0.89846467419694 0.67459347804130 0.49881915304809 32.065 > 22 89 S 0.07540652195870 0.35153532580306 0.99881915304809 32.065 > 23 90 S 0.57540652195870 0.35153532580306 0.99881915304809 32.065 > 23 91 S 0.07540652195870 0.85153532580306 0.99881915304809 32.065 > 23 92 S 0.57540652195870 0.85153532580306 0.99881915304809 32.065 > 23 93 S 0.17459347804130 0.10153532580305 0.50118084695191 32.065 > 24 94 S 0.67459347804130 0.10153532580305 0.50118084695191 32.065 > 24 95 S 0.17459347804130 0.60153532580306 0.50118084695191 32.065 > 24 96 S 0.67459347804130 0.60153532580306 0.50118084695191 32.065 > 24 97 S 0.32540652195870 0.39846467419694 0.50118084695191 32.065 > 25 98 S 0.82540652195870 0.39846467419694 0.50118084695191 32.065 > 25 99 S 0.32540652195870 0.89846467419694 0.50118084695191 32.065 > 25 100 S 0.82540652195870 0.89846467419694 0.50118084695191 32.065 > 25 101 S 0.35153532580306 0.42459347804130 0.00118084695191 32.065 > 26 102 S 0.85153532580306 0.42459347804130 0.00118084695191 32.065 > 26 103 S 0.35153532580306 0.92459347804130 0.00118084695191 32.065 > 26 104 S 0.85153532580306 0.92459347804130 0.00118084695191 32.065 > 26 105 S 0.14846467419695 0.07540652195870 0.00118084695191 32.065 > 27 106 S 0.64846467419694 0.07540652195870 0.00118084695191 32.065 > 27 107 S 0.14846467419695 0.57540652195870 0.00118084695191 32.065 > 27 108 S 0.64846467419694 0.57540652195870 0.00118084695191 32.065 > 27 109 S 0.42459347804130 0.14846467419695 0.99881915304809 32.065 > 28 110 S 0.92459347804130 0.14846467419695 0.99881915304809 32.065 > 28 111 S 0.42459347804130 0.64846467419694 0.99881915304809 32.065 > 28 112 S 0.92459347804130 0.64846467419694 0.99881915304809 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4501769 0.0000000 0.0000000 0.0000000 4.4501769 0.0000000 0.0000000 0.0000000 4.5358583 -------------------------- Born effective charges -------------------------- 1 H -0.2840992 0.0393985 -0.0567568 0.0632646 -0.2949544 -0.0465426 -0.0841217 -0.0387666 -0.2672007 2 H -0.2840992 0.0393985 0.0567568 0.0632646 -0.2949544 0.0465426 0.0841217 0.0387666 -0.2672007 3 H -0.2949544 0.0632646 -0.0465426 0.0393985 -0.2840992 -0.0567568 -0.0387666 -0.0841217 -0.2672007 4 H -0.2949544 -0.0632646 -0.0465426 -0.0393985 -0.2840992 0.0567568 -0.0387666 0.0841217 -0.2672007 5 H -0.2949544 -0.0632646 0.0465426 -0.0393985 -0.2840992 -0.0567568 0.0387666 -0.0841217 -0.2672007 6 H -0.2840992 -0.0393985 0.0567568 -0.0632646 -0.2949544 -0.0465426 0.0841217 -0.0387666 -0.2672007 7 H -0.2840992 -0.0393985 -0.0567568 -0.0632646 -0.2949544 0.0465426 -0.0841217 0.0387666 -0.2672007 8 H -0.2949544 0.0632646 0.0465426 0.0393985 -0.2840992 0.0567568 0.0387666 0.0841217 -0.2672007 9 Si 1.6732562 -0.1617357 0.4994754 -0.2468300 2.3702403 0.1553519 0.5343478 0.1587563 2.0265156 10 Si 1.6732562 -0.1617357 -0.4994754 -0.2468300 2.3702403 -0.1553519 -0.5343478 -0.1587563 2.0265156 11 Si 2.3702403 -0.2468300 0.1553519 -0.1617357 1.6732562 0.4994754 0.1587563 0.5343478 2.0265156 12 Si 2.3702403 0.2468300 0.1553519 0.1617357 1.6732562 -0.4994754 0.1587563 -0.5343478 2.0265156 13 Si 2.3702403 -0.2468300 -0.1553519 -0.1617357 1.6732562 -0.4994754 -0.1587563 -0.5343478 2.0265156 14 Si 1.6732562 0.1617357 0.4994754 0.2468300 2.3702403 -0.1553519 0.5343478 -0.1587563 2.0265156 15 Si 1.6732562 0.1617357 -0.4994754 0.2468300 2.3702403 0.1553519 -0.5343478 0.1587563 2.0265156 16 Si 2.3702403 0.2468300 -0.1553519 0.1617357 1.6732562 0.4994754 -0.1587563 0.5343478 2.0265156 17 S -1.6201165 -0.1932384 0.0000000 -0.1598198 -0.7026891 0.0000000 0.0000000 0.0000000 -1.0830448 18 S -0.7026891 0.1598198 0.0000000 0.1932384 -1.6201165 0.0000000 0.0000000 0.0000000 -1.0830448 19 S -1.6201165 0.1932384 0.0000000 0.1598198 -0.7026891 0.0000000 0.0000000 0.0000000 -1.0830448 20 S -0.7026891 -0.1598198 0.0000000 -0.1932384 -1.6201165 0.0000000 0.0000000 0.0000000 -1.0830448 21 S -1.1646603 -0.0342751 0.2718838 -0.0141448 -1.1383797 0.3556644 0.2537325 0.3671907 -1.2177925 22 S -1.1646603 -0.0342751 -0.2718838 -0.0141448 -1.1383797 -0.3556644 -0.2537325 -0.3671907 -1.2177925 23 S -1.1383797 -0.0141448 0.3556644 -0.0342751 -1.1646603 0.2718838 0.3671907 0.2537325 -1.2177925 24 S -1.1383797 0.0141448 0.3556644 0.0342751 -1.1646603 -0.2718838 0.3671907 -0.2537325 -1.2177925 25 S -1.1383797 0.0141448 -0.3556644 0.0342751 -1.1646603 0.2718838 -0.3671907 0.2537325 -1.2177925 26 S -1.1646603 0.0342751 -0.2718838 0.0141448 -1.1383797 0.3556644 -0.2537325 0.3671907 -1.2177925 27 S -1.1646603 0.0342751 0.2718838 0.0141448 -1.1383797 -0.3556644 0.2537325 -0.3671907 -1.2177925 28 S -1.1383797 -0.0141448 -0.3556644 -0.0342751 -1.1646603 -0.2718838 -0.3671907 -0.2537325 -1.2177925 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 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: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 264 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 220 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (220, 216), data: True |-- (408, 400), data: True |-- (424, 416), data: True |-- (776, 764), data: False |-- (776, 12), data: (776, 24) @ (24, 12) |-- (276, 264), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 2.921 Solver_block: 200 / 480 - Time: 2.916 Solver_block: 300 / 480 - Time: 2.916 Solver_block: 400 / 480 - Time: 2.919 Solver_block: 480 / 480 - Time: 2.354 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.075 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 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: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 264 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 220 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (220, 216), data: True |-- (408, 400), data: True |-- (424, 416), data: True |-- (776, 764), data: False |-- (776, 12), data: (776, 24) @ (24, 12) |-- (276, 264), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 06:46:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:46:08]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.612813760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.612813760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.597967560000001 Atomic positions (fractional): 1 H 0.13776465090600 0.38553806222742 0.73536158644075 1.008 2 H 0.86223534909400 0.61446193777258 0.73536158644075 1.008 3 H 0.88553806222742 0.63776465090600 0.23536158644075 1.008 4 H 0.61446193777258 0.13776465090600 0.26463841355925 1.008 5 H 0.38553806222742 0.86223534909400 0.26463841355925 1.008 6 H 0.63776465090600 0.11446193777258 0.76463841355925 1.008 7 H 0.36223534909400 0.88553806222742 0.76463841355925 1.008 8 H 0.11446193777258 0.36223534909400 0.23536158644075 1.008 9 Si 0.29116244865014 0.43241235848820 0.63571061940663 28.085 10 Si 0.70883755134986 0.56758764151180 0.63571061940663 28.085 11 Si 0.93241235848820 0.79116244865014 0.13571061940663 28.085 12 Si 0.56758764151180 0.29116244865014 0.36428938059337 28.085 13 Si 0.06758764151180 0.20883755134986 0.13571061940663 28.085 14 Si 0.20883755134986 0.93241235848820 0.86428938059337 28.085 15 Si 0.79116244865014 0.06758764151180 0.86428938059337 28.085 16 Si 0.43241235848820 0.70883755134986 0.36428938059337 28.085 17 S 0.50000000000000 0.50000000000000 0.79117236370211 32.065 18 S 0.50000000000000 0.50000000000000 0.20882763629789 32.065 19 S 0.00000000000000 0.00000000000000 0.70882763629789 32.065 20 S 0.00000000000000 0.00000000000000 0.29117236370211 32.065 21 S 0.20307065160611 0.65081304391739 0.49881915304809 32.065 22 S 0.79692934839389 0.34918695608261 0.49881915304809 32.065 23 S 0.15081304391739 0.70307065160611 0.99881915304809 32.065 24 S 0.34918695608261 0.20307065160611 0.50118084695191 32.065 25 S 0.65081304391739 0.79692934839389 0.50118084695191 32.065 26 S 0.70307065160611 0.84918695608261 0.00118084695191 32.065 27 S 0.29692934839389 0.15081304391739 0.00118084695191 32.065 28 S 0.84918695608261 0.29692934839389 0.99881915304809 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.225627520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.225627520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.597967560000001 Atomic positions (fractional): 1 H 0.06888232545300 0.19276903111371 0.73536158644075 1.008 > 1 2 H 0.56888232545300 0.19276903111371 0.73536158644075 1.008 > 1 3 H 0.06888232545300 0.69276903111371 0.73536158644075 1.008 > 1 4 H 0.56888232545300 0.69276903111371 0.73536158644075 1.008 > 1 5 H 0.43111767454700 0.30723096888629 0.73536158644075 1.008 > 5 6 H 0.93111767454700 0.30723096888629 0.73536158644075 1.008 > 5 7 H 0.43111767454700 0.80723096888629 0.73536158644075 1.008 > 5 8 H 0.93111767454700 0.80723096888629 0.73536158644075 1.008 > 5 9 H 0.44276903111371 0.31888232545300 0.23536158644075 1.008 > 9 10 H 0.94276903111371 0.31888232545300 0.23536158644075 1.008 > 9 11 H 0.44276903111371 0.81888232545300 0.23536158644075 1.008 > 9 12 H 0.94276903111371 0.81888232545300 0.23536158644075 1.008 > 9 13 H 0.30723096888629 0.06888232545300 0.26463841355925 1.008 > 13 14 H 0.80723096888629 0.06888232545300 0.26463841355925 1.008 > 13 15 H 0.30723096888629 0.56888232545300 0.26463841355925 1.008 > 13 16 H 0.80723096888629 0.56888232545300 0.26463841355925 1.008 > 13 17 H 0.19276903111371 0.43111767454700 0.26463841355925 1.008 > 17 18 H 0.69276903111371 0.43111767454700 0.26463841355925 1.008 > 17 19 H 0.19276903111371 0.93111767454700 0.26463841355925 1.008 > 17 20 H 0.69276903111371 0.93111767454700 0.26463841355925 1.008 > 17 21 H 0.31888232545300 0.05723096888629 0.76463841355925 1.008 > 21 22 H 0.81888232545300 0.05723096888629 0.76463841355925 1.008 > 21 23 H 0.31888232545300 0.55723096888629 0.76463841355925 1.008 > 21 24 H 0.81888232545300 0.55723096888629 0.76463841355925 1.008 > 21 25 H 0.18111767454700 0.44276903111371 0.76463841355925 1.008 > 25 26 H 0.68111767454700 0.44276903111371 0.76463841355925 1.008 > 25 27 H 0.18111767454700 0.94276903111371 0.76463841355925 1.008 > 25 28 H 0.68111767454700 0.94276903111371 0.76463841355925 1.008 > 25 29 H 0.05723096888629 0.18111767454700 0.23536158644075 1.008 > 29 30 H 0.55723096888629 0.18111767454700 0.23536158644075 1.008 > 29 31 H 0.05723096888629 0.68111767454700 0.23536158644075 1.008 > 29 32 H 0.55723096888629 0.68111767454700 0.23536158644075 1.008 > 29 33 Si 0.14558122432507 0.21620617924410 0.63571061940663 28.085 > 33 34 Si 0.64558122432507 0.21620617924410 0.63571061940663 28.085 > 33 35 Si 0.14558122432507 0.71620617924410 0.63571061940663 28.085 > 33 36 Si 0.64558122432507 0.71620617924410 0.63571061940663 28.085 > 33 37 Si 0.35441877567493 0.28379382075590 0.63571061940663 28.085 > 37 38 Si 0.85441877567493 0.28379382075590 0.63571061940663 28.085 > 37 39 Si 0.35441877567493 0.78379382075590 0.63571061940663 28.085 > 37 40 Si 0.85441877567493 0.78379382075590 0.63571061940663 28.085 > 37 41 Si 0.46620617924410 0.39558122432507 0.13571061940663 28.085 > 41 42 Si 0.96620617924410 0.39558122432507 0.13571061940663 28.085 > 41 43 Si 0.46620617924410 0.89558122432507 0.13571061940663 28.085 > 41 44 Si 0.96620617924410 0.89558122432507 0.13571061940663 28.085 > 41 45 Si 0.28379382075590 0.14558122432507 0.36428938059337 28.085 > 45 46 Si 0.78379382075590 0.14558122432507 0.36428938059337 28.085 > 45 47 Si 0.28379382075590 0.64558122432507 0.36428938059337 28.085 > 45 48 Si 0.78379382075590 0.64558122432507 0.36428938059337 28.085 > 45 49 Si 0.03379382075590 0.10441877567493 0.13571061940663 28.085 > 49 50 Si 0.53379382075590 0.10441877567493 0.13571061940663 28.085 > 49 51 Si 0.03379382075590 0.60441877567493 0.13571061940663 28.085 > 49 52 Si 0.53379382075590 0.60441877567493 0.13571061940663 28.085 > 49 53 Si 0.10441877567493 0.46620617924410 0.86428938059337 28.085 > 53 54 Si 0.60441877567493 0.46620617924410 0.86428938059337 28.085 > 53 55 Si 0.10441877567493 0.96620617924410 0.86428938059337 28.085 > 53 56 Si 0.60441877567493 0.96620617924410 0.86428938059337 28.085 > 53 57 Si 0.39558122432507 0.03379382075590 0.86428938059337 28.085 > 57 58 Si 0.89558122432507 0.03379382075590 0.86428938059337 28.085 > 57 59 Si 0.39558122432507 0.53379382075590 0.86428938059337 28.085 > 57 60 Si 0.89558122432507 0.53379382075590 0.86428938059337 28.085 > 57 61 Si 0.21620617924410 0.35441877567493 0.36428938059337 28.085 > 61 62 Si 0.71620617924410 0.35441877567493 0.36428938059337 28.085 > 61 63 Si 0.21620617924410 0.85441877567493 0.36428938059337 28.085 > 61 64 Si 0.71620617924410 0.85441877567493 0.36428938059337 28.085 > 61 65 S 0.25000000000000 0.25000000000000 0.79117236370211 32.065 > 65 66 S 0.75000000000000 0.25000000000000 0.79117236370211 32.065 > 65 67 S 0.25000000000000 0.75000000000000 0.79117236370211 32.065 > 65 68 S 0.75000000000000 0.75000000000000 0.79117236370211 32.065 > 65 69 S 0.25000000000000 0.25000000000000 0.20882763629789 32.065 > 69 70 S 0.75000000000000 0.25000000000000 0.20882763629789 32.065 > 69 71 S 0.25000000000000 0.75000000000000 0.20882763629789 32.065 > 69 72 S 0.75000000000000 0.75000000000000 0.20882763629789 32.065 > 69 73 S 0.00000000000000 0.00000000000000 0.70882763629789 32.065 > 73 74 S 0.50000000000000 0.00000000000000 0.70882763629789 32.065 > 73 75 S 0.00000000000000 0.50000000000000 0.70882763629789 32.065 > 73 76 S 0.50000000000000 0.50000000000000 0.70882763629789 32.065 > 73 77 S 0.00000000000000 0.00000000000000 0.29117236370211 32.065 > 77 78 S 0.50000000000000 0.00000000000000 0.29117236370211 32.065 > 77 79 S 0.00000000000000 0.50000000000000 0.29117236370211 32.065 > 77 80 S 0.50000000000000 0.50000000000000 0.29117236370211 32.065 > 77 81 S 0.10153532580305 0.32540652195870 0.49881915304809 32.065 > 81 82 S 0.60153532580306 0.32540652195870 0.49881915304809 32.065 > 81 83 S 0.10153532580305 0.82540652195870 0.49881915304809 32.065 > 81 84 S 0.60153532580306 0.82540652195870 0.49881915304809 32.065 > 81 85 S 0.39846467419694 0.17459347804130 0.49881915304809 32.065 > 85 86 S 0.89846467419694 0.17459347804130 0.49881915304809 32.065 > 85 87 S 0.39846467419694 0.67459347804130 0.49881915304809 32.065 > 85 88 S 0.89846467419694 0.67459347804130 0.49881915304809 32.065 > 85 89 S 0.07540652195870 0.35153532580306 0.99881915304809 32.065 > 89 90 S 0.57540652195870 0.35153532580306 0.99881915304809 32.065 > 89 91 S 0.07540652195870 0.85153532580306 0.99881915304809 32.065 > 89 92 S 0.57540652195870 0.85153532580306 0.99881915304809 32.065 > 89 93 S 0.17459347804130 0.10153532580305 0.50118084695191 32.065 > 93 94 S 0.67459347804130 0.10153532580305 0.50118084695191 32.065 > 93 95 S 0.17459347804130 0.60153532580306 0.50118084695191 32.065 > 93 96 S 0.67459347804130 0.60153532580306 0.50118084695191 32.065 > 93 97 S 0.32540652195870 0.39846467419694 0.50118084695191 32.065 > 97 98 S 0.82540652195870 0.39846467419694 0.50118084695191 32.065 > 97 99 S 0.32540652195870 0.89846467419694 0.50118084695191 32.065 > 97 100 S 0.82540652195870 0.89846467419694 0.50118084695191 32.065 > 97 101 S 0.35153532580306 0.42459347804130 0.00118084695191 32.065 > 101 102 S 0.85153532580306 0.42459347804130 0.00118084695191 32.065 > 101 103 S 0.35153532580306 0.92459347804130 0.00118084695191 32.065 > 101 104 S 0.85153532580306 0.92459347804130 0.00118084695191 32.065 > 101 105 S 0.14846467419695 0.07540652195870 0.00118084695191 32.065 > 105 106 S 0.64846467419694 0.07540652195870 0.00118084695191 32.065 > 105 107 S 0.14846467419695 0.57540652195870 0.00118084695191 32.065 > 105 108 S 0.64846467419694 0.57540652195870 0.00118084695191 32.065 > 105 109 S 0.42459347804130 0.14846467419695 0.99881915304809 32.065 > 109 110 S 0.92459347804130 0.14846467419695 0.99881915304809 32.065 > 109 111 S 0.42459347804130 0.64846467419694 0.99881915304809 32.065 > 109 112 S 0.92459347804130 0.64846467419694 0.99881915304809 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4501769 0.0000000 0.0000000 0.0000000 4.4501769 0.0000000 0.0000000 0.0000000 4.5358583 -------------------------- Born effective charges -------------------------- 1 H -0.2840992 0.0393985 -0.0567568 0.0632646 -0.2949544 -0.0465426 -0.0841217 -0.0387666 -0.2672007 2 H -0.2840992 0.0393985 0.0567568 0.0632646 -0.2949544 0.0465426 0.0841217 0.0387666 -0.2672007 3 H -0.2949544 0.0632646 -0.0465426 0.0393985 -0.2840992 -0.0567568 -0.0387666 -0.0841217 -0.2672007 4 H -0.2949544 -0.0632646 -0.0465426 -0.0393985 -0.2840992 0.0567568 -0.0387666 0.0841217 -0.2672007 5 H -0.2949544 -0.0632646 0.0465426 -0.0393985 -0.2840992 -0.0567568 0.0387666 -0.0841217 -0.2672007 6 H -0.2840992 -0.0393985 0.0567568 -0.0632646 -0.2949544 -0.0465426 0.0841217 -0.0387666 -0.2672007 7 H -0.2840992 -0.0393985 -0.0567568 -0.0632646 -0.2949544 0.0465426 -0.0841217 0.0387666 -0.2672007 8 H -0.2949544 0.0632646 0.0465426 0.0393985 -0.2840992 0.0567568 0.0387666 0.0841217 -0.2672007 9 Si 1.6732562 -0.1617357 0.4994754 -0.2468300 2.3702403 0.1553519 0.5343478 0.1587563 2.0265156 10 Si 1.6732562 -0.1617357 -0.4994754 -0.2468300 2.3702403 -0.1553519 -0.5343478 -0.1587563 2.0265156 11 Si 2.3702403 -0.2468300 0.1553519 -0.1617357 1.6732562 0.4994754 0.1587563 0.5343478 2.0265156 12 Si 2.3702403 0.2468300 0.1553519 0.1617357 1.6732562 -0.4994754 0.1587563 -0.5343478 2.0265156 13 Si 2.3702403 -0.2468300 -0.1553519 -0.1617357 1.6732562 -0.4994754 -0.1587563 -0.5343478 2.0265156 14 Si 1.6732562 0.1617357 0.4994754 0.2468300 2.3702403 -0.1553519 0.5343478 -0.1587563 2.0265156 15 Si 1.6732562 0.1617357 -0.4994754 0.2468300 2.3702403 0.1553519 -0.5343478 0.1587563 2.0265156 16 Si 2.3702403 0.2468300 -0.1553519 0.1617357 1.6732562 0.4994754 -0.1587563 0.5343478 2.0265156 17 S -1.6201165 -0.1932384 0.0000000 -0.1598198 -0.7026891 0.0000000 0.0000000 0.0000000 -1.0830448 18 S -0.7026891 0.1598198 0.0000000 0.1932384 -1.6201165 0.0000000 0.0000000 0.0000000 -1.0830448 19 S -1.6201165 0.1932384 0.0000000 0.1598198 -0.7026891 0.0000000 0.0000000 0.0000000 -1.0830448 20 S -0.7026891 -0.1598198 0.0000000 -0.1932384 -1.6201165 0.0000000 0.0000000 0.0000000 -1.0830448 21 S -1.1646603 -0.0342751 0.2718838 -0.0141448 -1.1383797 0.3556644 0.2537325 0.3671907 -1.2177925 22 S -1.1646603 -0.0342751 -0.2718838 -0.0141448 -1.1383797 -0.3556644 -0.2537325 -0.3671907 -1.2177925 23 S -1.1383797 -0.0141448 0.3556644 -0.0342751 -1.1646603 0.2718838 0.3671907 0.2537325 -1.2177925 24 S -1.1383797 0.0141448 0.3556644 0.0342751 -1.1646603 -0.2718838 0.3671907 -0.2537325 -1.2177925 25 S -1.1383797 0.0141448 -0.3556644 0.0342751 -1.1646603 0.2718838 -0.3671907 0.2537325 -1.2177925 26 S -1.1646603 0.0342751 -0.2718838 0.0141448 -1.1383797 0.3556644 -0.2537325 0.3671907 -1.2177925 27 S -1.1646603 0.0342751 0.2718838 0.0141448 -1.1383797 -0.3556644 0.2537325 -0.3671907 -1.2177925 28 S -1.1383797 -0.0141448 -0.3556644 -0.0342751 -1.1646603 -0.2718838 -0.3671907 -0.2537325 -1.2177925 ---------------------------------------------------------------------------- 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[ 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 06:46:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:46:29]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.612813760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.612813760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.597967560000001 Atomic positions (fractional): 1 H 0.13776465090600 0.38553806222742 0.73536158644075 1.008 2 H 0.86223534909400 0.61446193777258 0.73536158644075 1.008 3 H 0.88553806222742 0.63776465090600 0.23536158644075 1.008 4 H 0.61446193777258 0.13776465090600 0.26463841355925 1.008 5 H 0.38553806222742 0.86223534909400 0.26463841355925 1.008 6 H 0.63776465090600 0.11446193777258 0.76463841355925 1.008 7 H 0.36223534909400 0.88553806222742 0.76463841355925 1.008 8 H 0.11446193777258 0.36223534909400 0.23536158644075 1.008 9 Si 0.29116244865014 0.43241235848820 0.63571061940663 28.085 10 Si 0.70883755134986 0.56758764151180 0.63571061940663 28.085 11 Si 0.93241235848820 0.79116244865014 0.13571061940663 28.085 12 Si 0.56758764151180 0.29116244865014 0.36428938059337 28.085 13 Si 0.06758764151180 0.20883755134986 0.13571061940663 28.085 14 Si 0.20883755134986 0.93241235848820 0.86428938059337 28.085 15 Si 0.79116244865014 0.06758764151180 0.86428938059337 28.085 16 Si 0.43241235848820 0.70883755134986 0.36428938059337 28.085 17 S 0.50000000000000 0.50000000000000 0.79117236370211 32.065 18 S 0.50000000000000 0.50000000000000 0.20882763629789 32.065 19 S 0.00000000000000 0.00000000000000 0.70882763629789 32.065 20 S 0.00000000000000 0.00000000000000 0.29117236370211 32.065 21 S 0.20307065160611 0.65081304391739 0.49881915304809 32.065 22 S 0.79692934839389 0.34918695608261 0.49881915304809 32.065 23 S 0.15081304391739 0.70307065160611 0.99881915304809 32.065 24 S 0.34918695608261 0.20307065160611 0.50118084695191 32.065 25 S 0.65081304391739 0.79692934839389 0.50118084695191 32.065 26 S 0.70307065160611 0.84918695608261 0.00118084695191 32.065 27 S 0.29692934839389 0.15081304391739 0.00118084695191 32.065 28 S 0.84918695608261 0.29692934839389 0.99881915304809 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.225627520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.225627520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.597967560000001 Atomic positions (fractional): 1 H 0.06888232545300 0.19276903111371 0.73536158644075 1.008 > 1 2 H 0.56888232545300 0.19276903111371 0.73536158644075 1.008 > 1 3 H 0.06888232545300 0.69276903111371 0.73536158644075 1.008 > 1 4 H 0.56888232545300 0.69276903111371 0.73536158644075 1.008 > 1 5 H 0.43111767454700 0.30723096888629 0.73536158644075 1.008 > 5 6 H 0.93111767454700 0.30723096888629 0.73536158644075 1.008 > 5 7 H 0.43111767454700 0.80723096888629 0.73536158644075 1.008 > 5 8 H 0.93111767454700 0.80723096888629 0.73536158644075 1.008 > 5 9 H 0.44276903111371 0.31888232545300 0.23536158644075 1.008 > 9 10 H 0.94276903111371 0.31888232545300 0.23536158644075 1.008 > 9 11 H 0.44276903111371 0.81888232545300 0.23536158644075 1.008 > 9 12 H 0.94276903111371 0.81888232545300 0.23536158644075 1.008 > 9 13 H 0.30723096888629 0.06888232545300 0.26463841355925 1.008 > 13 14 H 0.80723096888629 0.06888232545300 0.26463841355925 1.008 > 13 15 H 0.30723096888629 0.56888232545300 0.26463841355925 1.008 > 13 16 H 0.80723096888629 0.56888232545300 0.26463841355925 1.008 > 13 17 H 0.19276903111371 0.43111767454700 0.26463841355925 1.008 > 17 18 H 0.69276903111371 0.43111767454700 0.26463841355925 1.008 > 17 19 H 0.19276903111371 0.93111767454700 0.26463841355925 1.008 > 17 20 H 0.69276903111371 0.93111767454700 0.26463841355925 1.008 > 17 21 H 0.31888232545300 0.05723096888629 0.76463841355925 1.008 > 21 22 H 0.81888232545300 0.05723096888629 0.76463841355925 1.008 > 21 23 H 0.31888232545300 0.55723096888629 0.76463841355925 1.008 > 21 24 H 0.81888232545300 0.55723096888629 0.76463841355925 1.008 > 21 25 H 0.18111767454700 0.44276903111371 0.76463841355925 1.008 > 25 26 H 0.68111767454700 0.44276903111371 0.76463841355925 1.008 > 25 27 H 0.18111767454700 0.94276903111371 0.76463841355925 1.008 > 25 28 H 0.68111767454700 0.94276903111371 0.76463841355925 1.008 > 25 29 H 0.05723096888629 0.18111767454700 0.23536158644075 1.008 > 29 30 H 0.55723096888629 0.18111767454700 0.23536158644075 1.008 > 29 31 H 0.05723096888629 0.68111767454700 0.23536158644075 1.008 > 29 32 H 0.55723096888629 0.68111767454700 0.23536158644075 1.008 > 29 33 Si 0.14558122432507 0.21620617924410 0.63571061940663 28.085 > 33 34 Si 0.64558122432507 0.21620617924410 0.63571061940663 28.085 > 33 35 Si 0.14558122432507 0.71620617924410 0.63571061940663 28.085 > 33 36 Si 0.64558122432507 0.71620617924410 0.63571061940663 28.085 > 33 37 Si 0.35441877567493 0.28379382075590 0.63571061940663 28.085 > 37 38 Si 0.85441877567493 0.28379382075590 0.63571061940663 28.085 > 37 39 Si 0.35441877567493 0.78379382075590 0.63571061940663 28.085 > 37 40 Si 0.85441877567493 0.78379382075590 0.63571061940663 28.085 > 37 41 Si 0.46620617924410 0.39558122432507 0.13571061940663 28.085 > 41 42 Si 0.96620617924410 0.39558122432507 0.13571061940663 28.085 > 41 43 Si 0.46620617924410 0.89558122432507 0.13571061940663 28.085 > 41 44 Si 0.96620617924410 0.89558122432507 0.13571061940663 28.085 > 41 45 Si 0.28379382075590 0.14558122432507 0.36428938059337 28.085 > 45 46 Si 0.78379382075590 0.14558122432507 0.36428938059337 28.085 > 45 47 Si 0.28379382075590 0.64558122432507 0.36428938059337 28.085 > 45 48 Si 0.78379382075590 0.64558122432507 0.36428938059337 28.085 > 45 49 Si 0.03379382075590 0.10441877567493 0.13571061940663 28.085 > 49 50 Si 0.53379382075590 0.10441877567493 0.13571061940663 28.085 > 49 51 Si 0.03379382075590 0.60441877567493 0.13571061940663 28.085 > 49 52 Si 0.53379382075590 0.60441877567493 0.13571061940663 28.085 > 49 53 Si 0.10441877567493 0.46620617924410 0.86428938059337 28.085 > 53 54 Si 0.60441877567493 0.46620617924410 0.86428938059337 28.085 > 53 55 Si 0.10441877567493 0.96620617924410 0.86428938059337 28.085 > 53 56 Si 0.60441877567493 0.96620617924410 0.86428938059337 28.085 > 53 57 Si 0.39558122432507 0.03379382075590 0.86428938059337 28.085 > 57 58 Si 0.89558122432507 0.03379382075590 0.86428938059337 28.085 > 57 59 Si 0.39558122432507 0.53379382075590 0.86428938059337 28.085 > 57 60 Si 0.89558122432507 0.53379382075590 0.86428938059337 28.085 > 57 61 Si 0.21620617924410 0.35441877567493 0.36428938059337 28.085 > 61 62 Si 0.71620617924410 0.35441877567493 0.36428938059337 28.085 > 61 63 Si 0.21620617924410 0.85441877567493 0.36428938059337 28.085 > 61 64 Si 0.71620617924410 0.85441877567493 0.36428938059337 28.085 > 61 65 S 0.25000000000000 0.25000000000000 0.79117236370211 32.065 > 65 66 S 0.75000000000000 0.25000000000000 0.79117236370211 32.065 > 65 67 S 0.25000000000000 0.75000000000000 0.79117236370211 32.065 > 65 68 S 0.75000000000000 0.75000000000000 0.79117236370211 32.065 > 65 69 S 0.25000000000000 0.25000000000000 0.20882763629789 32.065 > 69 70 S 0.75000000000000 0.25000000000000 0.20882763629789 32.065 > 69 71 S 0.25000000000000 0.75000000000000 0.20882763629789 32.065 > 69 72 S 0.75000000000000 0.75000000000000 0.20882763629789 32.065 > 69 73 S 0.00000000000000 0.00000000000000 0.70882763629789 32.065 > 73 74 S 0.50000000000000 0.00000000000000 0.70882763629789 32.065 > 73 75 S 0.00000000000000 0.50000000000000 0.70882763629789 32.065 > 73 76 S 0.50000000000000 0.50000000000000 0.70882763629789 32.065 > 73 77 S 0.00000000000000 0.00000000000000 0.29117236370211 32.065 > 77 78 S 0.50000000000000 0.00000000000000 0.29117236370211 32.065 > 77 79 S 0.00000000000000 0.50000000000000 0.29117236370211 32.065 > 77 80 S 0.50000000000000 0.50000000000000 0.29117236370211 32.065 > 77 81 S 0.10153532580305 0.32540652195870 0.49881915304809 32.065 > 81 82 S 0.60153532580306 0.32540652195870 0.49881915304809 32.065 > 81 83 S 0.10153532580305 0.82540652195870 0.49881915304809 32.065 > 81 84 S 0.60153532580306 0.82540652195870 0.49881915304809 32.065 > 81 85 S 0.39846467419694 0.17459347804130 0.49881915304809 32.065 > 85 86 S 0.89846467419694 0.17459347804130 0.49881915304809 32.065 > 85 87 S 0.39846467419694 0.67459347804130 0.49881915304809 32.065 > 85 88 S 0.89846467419694 0.67459347804130 0.49881915304809 32.065 > 85 89 S 0.07540652195870 0.35153532580306 0.99881915304809 32.065 > 89 90 S 0.57540652195870 0.35153532580306 0.99881915304809 32.065 > 89 91 S 0.07540652195870 0.85153532580306 0.99881915304809 32.065 > 89 92 S 0.57540652195870 0.85153532580306 0.99881915304809 32.065 > 89 93 S 0.17459347804130 0.10153532580305 0.50118084695191 32.065 > 93 94 S 0.67459347804130 0.10153532580305 0.50118084695191 32.065 > 93 95 S 0.17459347804130 0.60153532580306 0.50118084695191 32.065 > 93 96 S 0.67459347804130 0.60153532580306 0.50118084695191 32.065 > 93 97 S 0.32540652195870 0.39846467419694 0.50118084695191 32.065 > 97 98 S 0.82540652195870 0.39846467419694 0.50118084695191 32.065 > 97 99 S 0.32540652195870 0.89846467419694 0.50118084695191 32.065 > 97 100 S 0.82540652195870 0.89846467419694 0.50118084695191 32.065 > 97 101 S 0.35153532580306 0.42459347804130 0.00118084695191 32.065 > 101 102 S 0.85153532580306 0.42459347804130 0.00118084695191 32.065 > 101 103 S 0.35153532580306 0.92459347804130 0.00118084695191 32.065 > 101 104 S 0.85153532580306 0.92459347804130 0.00118084695191 32.065 > 101 105 S 0.14846467419695 0.07540652195870 0.00118084695191 32.065 > 105 106 S 0.64846467419694 0.07540652195870 0.00118084695191 32.065 > 105 107 S 0.14846467419695 0.57540652195870 0.00118084695191 32.065 > 105 108 S 0.64846467419694 0.57540652195870 0.00118084695191 32.065 > 105 109 S 0.42459347804130 0.14846467419695 0.99881915304809 32.065 > 109 110 S 0.92459347804130 0.14846467419695 0.99881915304809 32.065 > 109 111 S 0.42459347804130 0.64846467419694 0.99881915304809 32.065 > 109 112 S 0.92459347804130 0.64846467419694 0.99881915304809 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4501769 0.0000000 0.0000000 0.0000000 4.4501769 0.0000000 0.0000000 0.0000000 4.5358583 -------------------------- Born effective charges -------------------------- 1 H -0.2840992 0.0393985 -0.0567568 0.0632646 -0.2949544 -0.0465426 -0.0841217 -0.0387666 -0.2672007 2 H -0.2840992 0.0393985 0.0567568 0.0632646 -0.2949544 0.0465426 0.0841217 0.0387666 -0.2672007 3 H -0.2949544 0.0632646 -0.0465426 0.0393985 -0.2840992 -0.0567568 -0.0387666 -0.0841217 -0.2672007 4 H -0.2949544 -0.0632646 -0.0465426 -0.0393985 -0.2840992 0.0567568 -0.0387666 0.0841217 -0.2672007 5 H -0.2949544 -0.0632646 0.0465426 -0.0393985 -0.2840992 -0.0567568 0.0387666 -0.0841217 -0.2672007 6 H -0.2840992 -0.0393985 0.0567568 -0.0632646 -0.2949544 -0.0465426 0.0841217 -0.0387666 -0.2672007 7 H -0.2840992 -0.0393985 -0.0567568 -0.0632646 -0.2949544 0.0465426 -0.0841217 0.0387666 -0.2672007 8 H -0.2949544 0.0632646 0.0465426 0.0393985 -0.2840992 0.0567568 0.0387666 0.0841217 -0.2672007 9 Si 1.6732562 -0.1617357 0.4994754 -0.2468300 2.3702403 0.1553519 0.5343478 0.1587563 2.0265156 10 Si 1.6732562 -0.1617357 -0.4994754 -0.2468300 2.3702403 -0.1553519 -0.5343478 -0.1587563 2.0265156 11 Si 2.3702403 -0.2468300 0.1553519 -0.1617357 1.6732562 0.4994754 0.1587563 0.5343478 2.0265156 12 Si 2.3702403 0.2468300 0.1553519 0.1617357 1.6732562 -0.4994754 0.1587563 -0.5343478 2.0265156 13 Si 2.3702403 -0.2468300 -0.1553519 -0.1617357 1.6732562 -0.4994754 -0.1587563 -0.5343478 2.0265156 14 Si 1.6732562 0.1617357 0.4994754 0.2468300 2.3702403 -0.1553519 0.5343478 -0.1587563 2.0265156 15 Si 1.6732562 0.1617357 -0.4994754 0.2468300 2.3702403 0.1553519 -0.5343478 0.1587563 2.0265156 16 Si 2.3702403 0.2468300 -0.1553519 0.1617357 1.6732562 0.4994754 -0.1587563 0.5343478 2.0265156 17 S -1.6201165 -0.1932384 0.0000000 -0.1598198 -0.7026891 0.0000000 0.0000000 0.0000000 -1.0830448 18 S -0.7026891 0.1598198 0.0000000 0.1932384 -1.6201165 0.0000000 0.0000000 0.0000000 -1.0830448 19 S -1.6201165 0.1932384 0.0000000 0.1598198 -0.7026891 0.0000000 0.0000000 0.0000000 -1.0830448 20 S -0.7026891 -0.1598198 0.0000000 -0.1932384 -1.6201165 0.0000000 0.0000000 0.0000000 -1.0830448 21 S -1.1646603 -0.0342751 0.2718838 -0.0141448 -1.1383797 0.3556644 0.2537325 0.3671907 -1.2177925 22 S -1.1646603 -0.0342751 -0.2718838 -0.0141448 -1.1383797 -0.3556644 -0.2537325 -0.3671907 -1.2177925 23 S -1.1383797 -0.0141448 0.3556644 -0.0342751 -1.1646603 0.2718838 0.3671907 0.2537325 -1.2177925 24 S -1.1383797 0.0141448 0.3556644 0.0342751 -1.1646603 -0.2718838 0.3671907 -0.2537325 -1.2177925 25 S -1.1383797 0.0141448 -0.3556644 0.0342751 -1.1646603 0.2718838 -0.3671907 0.2537325 -1.2177925 26 S -1.1646603 0.0342751 -0.2718838 0.0141448 -1.1383797 0.3556644 -0.2537325 0.3671907 -1.2177925 27 S -1.1646603 0.0342751 0.2718838 0.0141448 -1.1383797 -0.3556644 0.2537325 -0.3671907 -1.2177925 28 S -1.1383797 -0.0141448 -0.3556644 -0.0342751 -1.1646603 -0.2718838 -0.3671907 -0.2537325 -1.2177925 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 7 7 6 ] 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: 0.52, Number of G-points: 277, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.558 ( -0.000 -0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 4.068 ( -0.000 -0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.506 ( -0.000 -0.000 0.000) 0.000 5.506 ( -0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.654 ( -0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.452 ( 0.000 0.000 0.000) 0.000 7.452 ( 0.000 0.000 0.000) 0.000 7.626 ( -0.000 0.000 0.000) 0.000 7.671 ( -0.000 0.000 0.000) 0.000 7.671 ( 0.000 0.000 0.000) 0.000 10.602 ( 0.000 0.000 0.000) 0.000 10.974 ( 0.000 0.000 0.000) 0.000 10.979 ( -0.000 -0.000 0.000) 0.000 11.083 ( 0.000 0.000 0.000) 0.000 12.018 ( 0.000 0.000 0.000) 0.000 12.018 ( 0.000 -0.000 0.000) 0.000 12.077 ( -0.000 0.000 0.000) 0.000 12.106 ( -0.000 -0.000 0.000) 0.000 12.146 ( 0.000 0.000 0.000) 0.000 12.146 ( 0.000 -0.000 0.000) 0.000 13.917 ( 0.000 0.000 0.000) 0.000 14.007 ( 0.000 0.000 0.000) 0.000 14.077 ( 0.000 0.000 0.000) 0.000 14.077 ( 0.000 0.000 0.000) 0.000 14.086 ( 0.000 0.000 0.000) 0.000 14.086 ( 0.000 0.000 0.000) 0.000 15.017 ( 0.000 -0.000 0.000) 0.000 15.115 ( 0.000 0.000 0.000) 0.000 15.325 ( 0.000 0.000 0.000) 0.000 15.357 ( 0.000 -0.000 0.000) 0.000 15.598 ( 0.000 0.000 0.000) 0.000 15.598 ( 0.000 0.000 0.000) 0.000 15.645 ( -0.000 -0.000 0.000) 0.000 15.738 ( 0.000 0.000 0.000) 0.000 15.879 ( 0.000 0.000 0.000) 0.000 15.879 ( 0.000 0.000 0.000) 0.000 19.851 ( 0.000 0.000 0.000) 0.000 19.851 ( -0.000 -0.000 0.000) 0.000 19.877 ( 0.000 0.000 0.000) 0.000 19.877 ( -0.000 -0.000 0.000) 0.000 19.921 ( 0.000 0.000 0.000) 0.000 19.996 ( 0.000 0.000 0.000) 0.000 21.684 ( 0.000 0.000 0.000) 0.000 21.813 ( 0.000 0.000 0.000) 0.000 21.813 ( 0.000 0.000 0.000) 0.000 21.842 ( 0.000 0.000 0.000) 0.000 21.993 ( 0.000 0.000 0.000) 0.000 21.993 ( 0.000 0.000 0.000) 0.000 22.866 ( 0.000 0.000 0.000) 0.000 22.887 ( -0.000 0.000 0.000) 0.000 22.973 ( 0.000 0.000 0.000) 0.000 23.215 ( 0.000 -0.000 0.000) 0.000 65.250 ( -0.000 0.000 0.000) 0.000 65.260 ( 0.000 0.000 0.000) 0.000 65.354 ( 0.000 0.000 0.000) 0.000 65.354 ( 0.000 0.000 0.000) 0.000 65.367 ( 0.000 0.000 0.000) 0.000 65.374 ( -0.000 0.000 0.000) 0.000 65.378 ( 0.000 0.000 0.000) 0.000 65.378 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 18.948 0.000 0.000) 18.948 0.426 ( 22.060 0.000 0.000) 22.060 0.519 ( 26.815 0.000 0.000) 26.815 1.543 ( -1.721 0.000 0.000) 1.721 1.588 ( 3.179 0.000 0.000) 3.179 1.640 ( -2.024 0.000 0.000) 2.024 1.699 ( 0.411 0.000 0.000) 0.411 2.010 ( -2.336 0.000 0.000) 2.336 2.035 ( 0.241 0.000 0.000) 0.241 2.231 ( -4.318 0.000 0.000) 4.318 2.243 ( -3.331 0.000 0.000) 3.331 2.399 ( -4.726 0.000 0.000) 4.726 3.828 ( 0.329 0.000 0.000) 0.329 3.890 ( 0.300 0.000 0.000) 0.300 3.911 ( 2.076 0.000 0.000) 2.076 4.050 ( -1.620 0.000 0.000) 1.620 4.064 ( -0.473 0.000 0.000) 0.473 4.162 ( 0.415 0.000 0.000) 0.415 4.251 ( -1.008 0.000 0.000) 1.008 4.291 ( -0.233 0.000 0.000) 0.233 4.400 ( 0.215 0.000 0.000) 0.215 4.532 ( -2.619 0.000 0.000) 2.619 5.485 ( -0.219 0.000 0.000) 0.219 5.516 ( 0.931 0.000 0.000) 0.931 5.530 ( 1.501 0.000 0.000) 1.501 5.592 ( -0.314 0.000 0.000) 0.314 5.643 ( -0.948 0.000 0.000) 0.948 5.669 ( -0.228 0.000 0.000) 0.228 7.406 ( 0.794 0.000 0.000) 0.794 7.461 ( 0.936 0.000 0.000) 0.936 7.470 ( 1.715 0.000 0.000) 1.715 7.601 ( -2.115 0.000 0.000) 2.115 7.669 ( -0.985 0.000 0.000) 0.985 7.670 ( -0.412 0.000 0.000) 0.412 10.615 ( 1.395 0.000 0.000) 1.395 10.949 ( -2.553 0.000 0.000) 2.553 10.986 ( 0.767 0.000 0.000) 0.767 11.078 ( -0.526 0.000 0.000) 0.526 12.030 ( 1.173 0.000 0.000) 1.173 12.032 ( 1.284 0.000 0.000) 1.284 12.072 ( -0.450 0.000 0.000) 0.450 12.096 ( -0.750 0.000 0.000) 0.750 12.154 ( 0.521 0.000 0.000) 0.521 12.165 ( -0.206 0.000 0.000) 0.206 13.919 ( 0.188 0.000 0.000) 0.188 13.996 ( -1.008 0.000 0.000) 1.008 14.079 ( 0.159 0.000 0.000) 0.159 14.081 ( 0.117 0.000 0.000) 0.117 14.086 ( 0.023 0.000 0.000) 0.023 14.088 ( 0.224 0.000 0.000) 0.224 15.022 ( 0.538 0.000 0.000) 0.538 15.122 ( 0.773 0.000 0.000) 0.773 15.289 ( -3.850 0.000 0.000) 3.850 15.331 ( -2.194 0.000 0.000) 2.194 15.613 ( 1.219 0.000 0.000) 1.219 15.653 ( 0.895 0.000 0.000) 0.895 15.733 ( -0.544 0.000 0.000) 0.544 15.859 ( -1.267 0.000 0.000) 1.267 15.925 ( 4.417 0.000 0.000) 4.417 16.253 ( -0.408 0.000 0.000) 0.408 19.856 ( 0.501 0.000 0.000) 0.501 19.857 ( 0.068 0.000 0.000) 0.068 19.876 ( -0.091 0.000 0.000) 0.091 19.880 ( -0.086 0.000 0.000) 0.086 19.920 ( -0.091 0.000 0.000) 0.091 19.987 ( -0.913 0.000 0.000) 0.913 21.688 ( 0.415 0.000 0.000) 0.415 21.825 ( 1.265 0.000 0.000) 1.265 21.829 ( -1.239 0.000 0.000) 1.239 21.985 ( -0.808 0.000 0.000) 0.808 22.017 ( 2.468 0.000 0.000) 2.468 22.345 ( -1.246 0.000 0.000) 1.246 22.881 ( 0.681 0.000 0.000) 0.681 22.889 ( 1.106 0.000 0.000) 1.106 22.962 ( -1.140 0.000 0.000) 1.140 23.196 ( -1.924 0.000 0.000) 1.924 65.254 ( 0.353 0.000 0.000) 0.353 65.263 ( 0.292 0.000 0.000) 0.292 65.353 ( -0.107 0.000 0.000) 0.107 65.355 ( -0.130 0.000 0.000) 0.130 65.364 ( -0.244 0.000 0.000) 0.244 65.373 ( -0.077 0.000 0.000) 0.077 65.377 ( -0.031 0.000 0.000) 0.031 65.397 ( -0.474 0.000 0.000) 0.474 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 17.585 0.000 0.000) 17.585 0.821 ( 19.660 0.000 0.000) 19.660 0.984 ( 21.743 0.000 0.000) 21.743 1.492 ( -3.611 0.000 0.000) 3.611 1.558 ( -6.057 0.000 0.000) 6.057 1.673 ( 5.558 0.000 0.000) 5.558 1.738 ( 3.435 0.000 0.000) 3.435 1.940 ( -5.169 0.000 0.000) 5.169 2.037 ( -0.286 0.000 0.000) 0.286 2.127 ( -6.549 0.000 0.000) 6.549 2.158 ( -5.107 0.000 0.000) 5.107 2.279 ( -7.416 0.000 0.000) 7.416 3.849 ( 1.913 0.000 0.000) 1.913 3.900 ( 0.787 0.000 0.000) 0.787 3.950 ( 1.745 0.000 0.000) 1.745 4.013 ( -2.271 0.000 0.000) 2.271 4.049 ( -0.911 0.000 0.000) 0.911 4.142 ( -2.618 0.000 0.000) 2.618 4.256 ( 1.762 0.000 0.000) 1.762 4.297 ( 1.051 0.000 0.000) 1.051 4.397 ( -0.841 0.000 0.000) 0.841 4.467 ( -4.032 0.000 0.000) 4.032 5.486 ( 0.369 0.000 0.000) 0.369 5.532 ( 0.369 0.000 0.000) 0.369 5.560 ( 1.592 0.000 0.000) 1.592 5.585 ( -0.005 0.000 0.000) 0.005 5.625 ( -0.810 0.000 0.000) 0.810 5.660 ( -0.764 0.000 0.000) 0.764 7.430 ( 1.722 0.000 0.000) 1.722 7.487 ( 1.744 0.000 0.000) 1.744 7.510 ( 2.371 0.000 0.000) 2.371 7.560 ( -2.158 0.000 0.000) 2.158 7.641 ( -2.017 0.000 0.000) 2.017 7.650 ( -1.766 0.000 0.000) 1.766 10.655 ( 2.818 0.000 0.000) 2.818 10.884 ( -4.141 0.000 0.000) 4.141 11.005 ( 1.147 0.000 0.000) 1.147 11.065 ( -0.850 0.000 0.000) 0.850 12.056 ( 0.779 0.000 0.000) 0.779 12.060 ( 1.959 0.000 0.000) 1.959 12.063 ( -0.413 0.000 0.000) 0.413 12.090 ( 0.554 0.000 0.000) 0.554 12.157 ( -0.406 0.000 0.000) 0.406 12.158 ( -0.593 0.000 0.000) 0.593 13.924 ( 0.441 0.000 0.000) 0.441 13.974 ( -1.222 0.000 0.000) 1.222 14.080 ( -0.101 0.000 0.000) 0.101 14.080 ( -0.022 0.000 0.000) 0.022 14.089 ( 0.255 0.000 0.000) 0.255 14.094 ( 0.280 0.000 0.000) 0.280 15.037 ( 1.148 0.000 0.000) 1.148 15.144 ( 1.598 0.000 0.000) 1.598 15.203 ( -4.750 0.000 0.000) 4.750 15.283 ( -2.783 0.000 0.000) 2.783 15.636 ( 1.270 0.000 0.000) 1.270 15.681 ( 2.054 0.000 0.000) 2.054 15.717 ( -1.105 0.000 0.000) 1.105 15.826 ( -2.258 0.000 0.000) 2.258 16.024 ( 5.652 0.000 0.000) 5.652 16.237 ( -1.395 0.000 0.000) 1.395 19.859 ( 0.203 0.000 0.000) 0.203 19.866 ( 0.519 0.000 0.000) 0.519 19.873 ( -0.132 0.000 0.000) 0.132 19.879 ( -0.013 0.000 0.000) 0.013 19.918 ( -0.025 0.000 0.000) 0.025 19.965 ( -1.383 0.000 0.000) 1.383 21.701 ( 1.014 0.000 0.000) 1.014 21.799 ( -1.932 0.000 0.000) 1.932 21.857 ( 1.983 0.000 0.000) 1.983 21.963 ( -1.418 0.000 0.000) 1.418 22.081 ( 4.151 0.000 0.000) 4.151 22.309 ( -2.620 0.000 0.000) 2.620 22.882 ( 0.057 0.000 0.000) 0.057 22.935 ( -1.602 0.000 0.000) 1.602 22.936 ( 3.222 0.000 0.000) 3.222 23.146 ( -3.313 0.000 0.000) 3.313 65.263 ( 0.573 0.000 0.000) 0.573 65.270 ( 0.432 0.000 0.000) 0.432 65.348 ( -0.418 0.000 0.000) 0.418 65.351 ( -0.320 0.000 0.000) 0.320 65.361 ( 0.006 0.000 0.000) 0.006 65.371 ( -0.115 0.000 0.000) 0.115 65.377 ( -0.062 0.000 0.000) 0.062 65.386 ( -0.617 0.000 0.000) 0.617 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 14.317 0.000 0.000) 14.317 1.153 ( 15.526 0.000 0.000) 15.526 1.199 ( -3.355 0.000 0.000) 3.355 1.395 ( -9.928 0.000 0.000) 9.928 1.533 ( 10.343 0.000 0.000) 10.343 1.730 ( -4.849 0.000 0.000) 4.849 1.828 ( 6.284 0.000 0.000) 6.284 1.869 ( 2.280 0.000 0.000) 2.280 1.978 ( -8.901 0.000 0.000) 8.901 1.982 ( -6.159 0.000 0.000) 6.159 2.108 ( 0.759 0.000 0.000) 0.759 2.160 ( -4.590 0.000 0.000) 4.590 3.894 ( 2.588 0.000 0.000) 2.588 3.917 ( 0.663 0.000 0.000) 0.663 3.964 ( -0.418 0.000 0.000) 0.418 3.970 ( -1.956 0.000 0.000) 1.956 4.046 ( 1.036 0.000 0.000) 1.036 4.086 ( -2.881 0.000 0.000) 2.881 4.305 ( 3.211 0.000 0.000) 3.211 4.332 ( 2.607 0.000 0.000) 2.607 4.364 ( -2.646 0.000 0.000) 2.646 4.391 ( -3.777 0.000 0.000) 3.777 5.499 ( 0.948 0.000 0.000) 0.948 5.520 ( -1.227 0.000 0.000) 1.227 5.586 ( 1.166 0.000 0.000) 1.166 5.597 ( 0.473 0.000 0.000) 0.473 5.617 ( 0.319 0.000 0.000) 0.319 5.639 ( -1.392 0.000 0.000) 1.392 7.468 ( 2.240 0.000 0.000) 2.240 7.506 ( -1.197 0.000 0.000) 1.197 7.540 ( 1.373 0.000 0.000) 1.373 7.552 ( 1.729 0.000 0.000) 1.729 7.599 ( -1.990 0.000 0.000) 1.990 7.610 ( -2.205 0.000 0.000) 2.205 10.719 ( 4.001 0.000 0.000) 4.001 10.801 ( -4.550 0.000 0.000) 4.550 11.027 ( 1.154 0.000 0.000) 1.154 11.047 ( -1.022 0.000 0.000) 1.022 12.057 ( -0.132 0.000 0.000) 0.132 12.058 ( -0.146 0.000 0.000) 0.146 12.101 ( 2.201 0.000 0.000) 2.201 12.115 ( 1.613 0.000 0.000) 1.613 12.138 ( -1.568 0.000 0.000) 1.568 12.142 ( -1.155 0.000 0.000) 1.155 13.936 ( 0.750 0.000 0.000) 0.750 13.953 ( -1.049 0.000 0.000) 1.049 14.079 ( -0.023 0.000 0.000) 0.023 14.079 ( -0.069 0.000 0.000) 0.069 14.094 ( 0.234 0.000 0.000) 0.234 14.096 ( -0.008 0.000 0.000) 0.008 15.068 ( 2.191 0.000 0.000) 2.191 15.122 ( -3.643 0.000 0.000) 3.643 15.181 ( 2.325 0.000 0.000) 2.325 15.230 ( -2.794 0.000 0.000) 2.794 15.662 ( 1.547 0.000 0.000) 1.547 15.692 ( -1.531 0.000 0.000) 1.531 15.726 ( 2.664 0.000 0.000) 2.664 15.778 ( -2.745 0.000 0.000) 2.745 16.123 ( 4.724 0.000 0.000) 4.724 16.196 ( -3.004 0.000 0.000) 3.004 19.864 ( 0.288 0.000 0.000) 0.288 19.869 ( -0.213 0.000 0.000) 0.213 19.875 ( 0.292 0.000 0.000) 0.292 19.879 ( -0.088 0.000 0.000) 0.088 19.922 ( 0.556 0.000 0.000) 0.556 19.939 ( -1.229 0.000 0.000) 1.229 21.726 ( 1.633 0.000 0.000) 1.633 21.761 ( -2.009 0.000 0.000) 2.009 21.896 ( 2.088 0.000 0.000) 2.088 21.933 ( -1.835 0.000 0.000) 1.835 22.165 ( 4.613 0.000 0.000) 4.613 22.247 ( -3.929 0.000 0.000) 3.929 22.888 ( 0.628 0.000 0.000) 0.628 22.906 ( -1.300 0.000 0.000) 1.300 23.003 ( 3.858 0.000 0.000) 3.858 23.077 ( -3.926 0.000 0.000) 3.926 65.273 ( 0.445 0.000 0.000) 0.445 65.276 ( 0.127 0.000 0.000) 0.127 65.341 ( -0.159 0.000 0.000) 0.159 65.344 ( -0.350 0.000 0.000) 0.350 65.363 ( 0.208 0.000 0.000) 0.208 65.368 ( -0.237 0.000 0.000) 0.237 65.376 ( -0.015 0.000 0.000) 0.015 65.377 ( -0.252 0.000 0.000) 0.252 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 10.355 10.355 0.000) 14.645 0.499 ( 12.483 12.483 0.000) 17.654 0.841 ( 20.515 20.515 0.000) 29.012 1.546 ( -0.519 -0.519 0.000) 0.734 1.563 ( -1.664 -1.664 0.000) 2.354 1.679 ( 2.208 2.208 0.000) 3.122 1.679 ( 0.280 0.280 0.000) 0.396 1.968 ( -3.772 -3.772 0.000) 5.334 2.046 ( 0.422 0.422 0.000) 0.597 2.169 ( -4.861 -4.861 0.000) 6.874 2.239 ( -1.735 -1.735 0.000) 2.453 2.348 ( -5.212 -5.212 0.000) 7.371 3.833 ( 0.691 0.691 0.000) 0.977 3.908 ( 1.174 1.174 0.000) 1.661 3.915 ( 0.807 0.807 0.000) 1.142 4.037 ( -1.567 -1.567 0.000) 2.217 4.062 ( 0.039 0.039 0.000) 0.055 4.159 ( -0.498 -0.498 0.000) 0.704 4.232 ( -1.721 -1.721 0.000) 2.435 4.279 ( -0.933 -0.933 0.000) 1.320 4.420 ( 1.636 1.636 0.000) 2.314 4.514 ( -1.789 -1.789 0.000) 2.530 5.485 ( 0.230 0.230 0.000) 0.325 5.527 ( 0.774 0.774 0.000) 1.095 5.539 ( 1.075 1.075 0.000) 1.521 5.600 ( 0.288 0.288 0.000) 0.408 5.626 ( -1.297 -1.297 0.000) 1.834 5.660 ( -0.549 -0.549 0.000) 0.776 7.410 ( 0.580 0.580 0.000) 0.821 7.453 ( -0.025 -0.025 0.000) 0.036 7.501 ( 2.393 2.393 0.000) 3.384 7.575 ( -2.281 -2.281 0.000) 3.225 7.663 ( -1.017 -1.017 0.000) 1.438 7.675 ( 0.226 0.226 0.000) 0.320 10.627 ( 1.292 1.292 0.000) 1.827 10.927 ( -2.222 -2.222 0.000) 3.142 10.993 ( 0.703 0.703 0.000) 0.995 11.074 ( -0.451 -0.451 0.000) 0.638 12.018 ( -0.018 -0.018 0.000) 0.026 12.055 ( 0.125 0.125 0.000) 0.176 12.071 ( 1.598 1.598 0.000) 2.261 12.094 ( -0.672 -0.672 0.000) 0.951 12.150 ( -0.924 -0.924 0.000) 1.307 12.172 ( 1.110 1.110 0.000) 1.570 13.920 ( 0.180 0.180 0.000) 0.255 13.987 ( -0.844 -0.844 0.000) 1.194 14.067 ( -0.445 -0.445 0.000) 0.629 14.082 ( -0.203 -0.203 0.000) 0.288 14.091 ( 0.275 0.275 0.000) 0.389 14.097 ( 0.711 0.711 0.000) 1.006 15.026 ( 0.414 0.414 0.000) 0.585 15.127 ( 0.723 0.723 0.000) 1.023 15.264 ( -2.802 -2.802 0.000) 3.962 15.325 ( -1.299 -1.299 0.000) 1.837 15.632 ( 1.590 1.590 0.000) 2.248 15.639 ( -0.080 -0.080 0.000) 0.113 15.729 ( -0.450 -0.450 0.000) 0.636 15.885 ( 0.024 0.024 0.000) 0.034 15.936 ( 2.833 2.833 0.000) 4.006 16.240 ( -0.859 -0.859 0.000) 1.214 19.848 ( -0.240 -0.240 0.000) 0.340 19.864 ( -0.450 -0.450 0.000) 0.636 19.867 ( 0.515 0.515 0.000) 0.728 19.889 ( 0.342 0.342 0.000) 0.483 19.919 ( -0.054 -0.054 0.000) 0.077 19.980 ( -0.758 -0.758 0.000) 1.072 21.699 ( 0.735 0.735 0.000) 1.039 21.815 ( -0.906 -0.906 0.000) 1.281 21.853 ( 1.419 1.419 0.000) 2.006 21.982 ( -0.548 -0.548 0.000) 0.775 22.035 ( 2.226 2.226 0.000) 3.148 22.324 ( -1.354 -1.354 0.000) 1.915 22.877 ( 0.076 0.076 0.000) 0.108 22.879 ( -0.590 -0.590 0.000) 0.834 22.960 ( -0.117 -0.117 0.000) 0.166 23.194 ( -0.979 -0.979 0.000) 1.385 65.257 ( 0.351 0.351 0.000) 0.497 65.266 ( 0.296 0.296 0.000) 0.418 65.351 ( -0.143 -0.143 0.000) 0.202 65.354 ( -0.116 -0.116 0.000) 0.164 65.365 ( -0.103 -0.103 0.000) 0.145 65.371 ( -0.134 -0.134 0.000) 0.190 65.374 ( -0.207 -0.207 0.000) 0.292 65.394 ( -0.394 -0.394 0.000) 0.557 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 19.347 -3.537 0.000) 19.668 0.761 ( 14.480 5.554 0.000) 15.509 1.200 ( 16.126 14.990 0.000) 22.017 1.490 ( -3.619 -1.121 0.000) 3.788 1.537 ( -3.019 -0.647 0.000) 3.087 1.707 ( 3.074 1.582 0.000) 3.457 1.739 ( 3.573 1.599 0.000) 3.915 1.882 ( -4.599 -5.732 0.000) 7.349 2.043 ( -1.024 0.360 0.000) 1.085 2.065 ( -5.824 -4.344 0.000) 7.266 2.180 ( -4.293 0.469 0.000) 4.319 2.224 ( -7.095 -5.363 0.000) 8.894 3.857 ( 1.813 0.810 0.000) 1.986 3.916 ( 0.435 1.334 0.000) 1.403 3.949 ( 1.897 0.133 0.000) 1.902 3.998 ( -2.367 -1.464 0.000) 2.783 4.060 ( -0.360 0.856 0.000) 0.928 4.132 ( -2.402 -0.902 0.000) 2.566 4.211 ( -0.006 -3.562 0.000) 3.562 4.263 ( -0.779 -2.839 0.000) 2.943 4.446 ( 0.854 3.665 0.000) 3.763 4.475 ( -2.062 0.648 0.000) 2.161 5.492 ( 0.528 0.640 0.000) 0.830 5.544 ( 0.534 1.031 0.000) 1.161 5.560 ( 1.067 0.174 0.000) 1.081 5.591 ( -0.467 0.180 0.000) 0.500 5.614 ( -0.247 -0.940 0.000) 0.972 5.649 ( -0.753 -0.913 0.000) 1.183 7.430 ( 1.416 0.159 0.000) 1.425 7.464 ( 1.226 -1.247 0.000) 1.749 7.529 ( -2.059 -1.904 0.000) 2.805 7.553 ( 2.585 2.463 0.000) 3.570 7.629 ( -2.519 -0.974 0.000) 2.701 7.670 ( -0.791 1.292 0.000) 1.515 10.664 ( 2.583 0.952 0.000) 2.753 10.870 ( -3.664 -1.421 0.000) 3.929 11.010 ( 1.034 0.530 0.000) 1.162 11.063 ( -0.723 -0.253 0.000) 0.766 12.027 ( 0.748 -1.129 0.000) 1.355 12.054 ( 0.208 -0.665 0.000) 0.697 12.075 ( -1.059 -0.532 0.000) 1.186 12.115 ( 2.487 2.607 0.000) 3.603 12.130 ( -1.192 -1.408 0.000) 1.845 12.189 ( 0.435 1.718 0.000) 1.772 13.926 ( 0.374 0.100 0.000) 0.387 13.969 ( -1.067 -0.560 0.000) 1.205 14.063 ( -0.009 -0.771 0.000) 0.771 14.078 ( -0.260 -0.329 0.000) 0.419 14.097 ( 0.305 0.331 0.000) 0.450 14.106 ( 0.273 0.861 0.000) 0.904 15.038 ( 0.872 -0.014 0.000) 0.872 15.145 ( 0.613 -0.139 0.000) 0.629 15.199 ( -3.106 -0.341 0.000) 3.125 15.289 ( -2.241 0.536 0.000) 2.304 15.642 ( 0.726 0.334 0.000) 0.799 15.675 ( 2.216 0.155 0.000) 2.221 15.717 ( -0.638 -0.145 0.000) 0.654 15.853 ( -2.648 1.871 0.000) 3.242 16.021 ( 5.222 0.061 0.000) 5.222 16.221 ( -1.377 -1.413 0.000) 1.973 19.846 ( 0.003 -0.861 0.000) 0.861 19.861 ( -0.021 -0.538 0.000) 0.539 19.877 ( 0.570 0.676 0.000) 0.884 19.893 ( 0.052 0.623 0.000) 0.626 19.918 ( -0.015 0.018 0.000) 0.024 19.961 ( -1.217 -0.448 0.000) 1.297 21.713 ( 0.803 0.967 0.000) 1.257 21.790 ( -1.632 -0.804 0.000) 1.819 21.878 ( 1.411 1.744 0.000) 2.243 21.964 ( -1.306 -0.134 0.000) 1.313 22.097 ( 4.063 1.819 0.000) 4.451 22.297 ( -1.816 -0.890 0.000) 2.022 22.865 ( -0.522 -1.404 0.000) 1.498 22.885 ( -0.056 -2.656 0.000) 2.657 22.971 ( 1.733 1.579 0.000) 2.345 23.157 ( -2.840 0.461 0.000) 2.877 65.266 ( 0.575 0.352 0.000) 0.674 65.273 ( 0.444 0.312 0.000) 0.542 65.347 ( -0.292 -0.098 0.000) 0.308 65.349 ( -0.337 -0.071 0.000) 0.344 65.362 ( -0.104 -0.009 0.000) 0.105 65.368 ( -0.162 -0.292 0.000) 0.334 65.372 ( -0.061 -0.399 0.000) 0.403 65.384 ( -0.623 -0.313 0.000) 0.698 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 11.288 0.489 0.000) 11.299 1.037 ( 12.887 -6.319 0.000) 14.353 1.301 ( -2.755 4.908 0.000) 5.628 1.410 ( -10.165 1.466 0.000) 10.270 1.562 ( 10.416 2.957 0.000) 10.827 1.714 ( -4.293 -2.691 0.000) 5.067 1.835 ( 4.337 1.057 0.000) 4.464 1.859 ( 5.490 -0.396 0.000) 5.504 1.940 ( -6.330 -2.519 0.000) 6.813 1.999 ( -5.749 0.664 0.000) 5.787 2.103 ( -1.737 -0.603 0.000) 1.838 2.125 ( -3.186 -2.886 0.000) 4.299 3.896 ( 2.127 0.115 0.000) 2.130 3.925 ( -0.213 0.288 0.000) 0.359 3.959 ( -0.495 -0.486 0.000) 0.694 3.971 ( -0.459 0.201 0.000) 0.501 4.056 ( 0.497 1.059 0.000) 1.170 4.085 ( -2.249 0.193 0.000) 2.257 4.225 ( 1.159 -5.469 0.000) 5.591 4.247 ( -1.016 -5.233 0.000) 5.330 4.449 ( -0.456 3.830 0.000) 3.857 4.450 ( -0.322 4.695 0.000) 4.706 5.506 ( 0.975 0.709 0.000) 1.206 5.529 ( -1.411 0.796 0.000) 1.620 5.586 ( 1.382 -0.055 0.000) 1.383 5.600 ( 0.548 0.114 0.000) 0.560 5.608 ( 0.050 -0.703 0.000) 0.705 5.630 ( -1.296 -0.880 0.000) 1.566 7.457 ( 1.476 -0.980 0.000) 1.772 7.485 ( -1.034 -1.817 0.000) 2.091 7.511 ( 2.165 -1.441 0.000) 2.601 7.568 ( -3.086 -0.639 0.000) 3.152 7.606 ( 2.197 2.371 0.000) 3.232 7.646 ( -1.776 2.256 0.000) 2.872 10.723 ( 3.632 0.344 0.000) 3.649 10.796 ( -4.086 -0.488 0.000) 4.115 11.030 ( 1.013 0.286 0.000) 1.053 11.048 ( -0.875 0.011 0.000) 0.875 12.040 ( 0.637 -1.261 0.000) 1.413 12.053 ( -0.772 -0.757 0.000) 1.081 12.073 ( 1.314 -1.355 0.000) 1.888 12.103 ( -1.602 -1.644 0.000) 2.296 12.159 ( 1.949 2.807 0.000) 3.418 12.185 ( -0.803 2.445 0.000) 2.574 13.935 ( 0.641 -0.068 0.000) 0.645 13.950 ( -0.915 -0.290 0.000) 0.960 14.066 ( 0.269 -0.703 0.000) 0.752 14.072 ( -0.329 -0.497 0.000) 0.596 14.103 ( 0.300 0.478 0.000) 0.564 14.107 ( -0.132 0.703 0.000) 0.715 15.062 ( 1.843 -0.684 0.000) 1.965 15.109 ( -3.061 -1.468 0.000) 3.395 15.201 ( 2.050 2.064 0.000) 2.909 15.245 ( -2.423 1.633 0.000) 2.922 15.661 ( 1.265 -0.114 0.000) 1.270 15.685 ( -1.085 -0.437 0.000) 1.170 15.738 ( 2.788 0.891 0.000) 2.927 15.796 ( -3.222 1.401 0.000) 3.513 16.114 ( 4.444 -0.786 0.000) 4.513 16.182 ( -2.814 -1.274 0.000) 3.089 19.850 ( 0.425 -0.874 0.000) 0.972 19.858 ( -0.335 -0.635 0.000) 0.718 19.887 ( 0.404 0.776 0.000) 0.875 19.892 ( -0.133 0.774 0.000) 0.786 19.922 ( 0.497 -0.078 0.000) 0.503 19.938 ( -1.145 -0.230 0.000) 1.168 21.732 ( 1.213 0.483 0.000) 1.305 21.758 ( -1.625 -0.232 0.000) 1.641 21.906 ( 1.583 0.881 0.000) 1.812 21.936 ( -1.579 0.199 0.000) 1.591 22.177 ( 4.291 1.399 0.000) 4.513 22.250 ( -3.252 0.448 0.000) 3.283 22.862 ( 0.307 -2.158 0.000) 2.180 22.874 ( -0.803 -2.609 0.000) 2.730 23.023 ( 3.535 1.537 0.000) 3.855 23.093 ( -3.731 1.179 0.000) 3.913 65.276 ( 0.448 0.360 0.000) 0.574 65.280 ( 0.143 0.347 0.000) 0.375 65.341 ( -0.176 -0.005 0.000) 0.176 65.343 ( -0.308 -0.054 0.000) 0.312 65.362 ( 0.126 -0.175 0.000) 0.215 65.365 ( -0.194 -0.291 0.000) 0.350 65.371 ( 0.035 -0.407 0.000) 0.408 65.374 ( -0.325 -0.350 0.000) 0.477 ======================= Grid point 16 (8/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 8.547 8.547 0.000) 12.088 0.894 ( 7.693 7.693 0.000) 10.880 1.424 ( -4.423 -4.423 0.000) 6.255 1.462 ( 11.014 11.014 0.000) 15.576 1.577 ( 3.513 3.513 0.000) 4.968 1.651 ( -7.765 -7.765 0.000) 10.981 1.791 ( -0.732 -0.732 0.000) 1.035 1.818 ( 4.966 4.966 0.000) 7.023 1.978 ( -4.767 -4.767 0.000) 6.742 2.048 ( -0.193 -0.193 0.000) 0.272 2.106 ( -6.257 -6.257 0.000) 8.849 2.167 ( -1.753 -1.753 0.000) 2.480 3.876 ( 1.100 1.100 0.000) 1.555 3.926 ( -0.083 -0.083 0.000) 0.118 3.963 ( -1.970 -1.970 0.000) 2.786 3.970 ( 1.526 1.526 0.000) 2.158 4.071 ( 0.179 0.179 0.000) 0.252 4.113 ( -0.961 -0.961 0.000) 1.359 4.156 ( -1.925 -1.925 0.000) 2.722 4.205 ( -3.084 -3.084 0.000) 4.361 4.489 ( 0.880 0.880 0.000) 1.245 4.503 ( 2.129 2.129 0.000) 3.011 5.507 ( 0.784 0.784 0.000) 1.109 5.562 ( 0.945 0.945 0.000) 1.337 5.573 ( -1.303 -1.303 0.000) 1.843 5.573 ( 0.733 0.733 0.000) 1.036 5.608 ( 0.005 0.005 0.000) 0.008 5.632 ( -0.927 -0.927 0.000) 1.311 7.443 ( 1.154 1.154 0.000) 1.632 7.446 ( -0.323 -0.323 0.000) 0.457 7.488 ( -1.937 -1.937 0.000) 2.740 7.599 ( -2.305 -2.305 0.000) 3.260 7.607 ( 2.844 2.844 0.000) 4.022 7.687 ( 0.361 0.361 0.000) 0.510 10.690 ( 1.860 1.860 0.000) 2.631 10.833 ( -2.430 -2.430 0.000) 3.437 11.023 ( 0.750 0.750 0.000) 1.060 11.056 ( -0.404 -0.404 0.000) 0.572 12.015 ( -0.152 -0.152 0.000) 0.215 12.046 ( -0.026 -0.026 0.000) 0.037 12.056 ( -1.263 -1.263 0.000) 1.786 12.103 ( -1.393 -1.393 0.000) 1.970 12.167 ( 2.657 2.657 0.000) 3.758 12.217 ( 1.161 1.161 0.000) 1.642 13.928 ( 0.200 0.200 0.000) 0.283 13.956 ( -0.709 -0.709 0.000) 1.002 14.055 ( -0.089 -0.089 0.000) 0.126 14.072 ( -0.320 -0.320 0.000) 0.452 14.103 ( 0.308 0.308 0.000) 0.436 14.116 ( 0.211 0.211 0.000) 0.298 15.037 ( 0.013 0.013 0.000) 0.019 15.120 ( -2.462 -2.462 0.000) 3.482 15.211 ( 1.774 1.774 0.000) 2.509 15.297 ( 0.077 0.077 0.000) 0.108 15.647 ( 0.458 0.458 0.000) 0.647 15.687 ( 0.336 0.336 0.000) 0.475 15.717 ( 0.636 0.636 0.000) 0.900 15.859 ( -1.545 -1.545 0.000) 2.185 16.045 ( 2.677 2.677 0.000) 3.786 16.192 ( -1.584 -1.584 0.000) 2.240 19.835 ( -0.163 -0.163 0.000) 0.231 19.855 ( -0.121 -0.121 0.000) 0.171 19.890 ( 0.631 0.631 0.000) 0.893 19.900 ( 0.193 0.193 0.000) 0.273 19.919 ( 0.008 0.008 0.000) 0.011 19.948 ( -0.913 -0.913 0.000) 1.291 21.729 ( 0.679 0.679 0.000) 0.960 21.772 ( -1.083 -1.083 0.000) 1.531 21.904 ( 0.895 0.895 0.000) 1.266 21.953 ( -0.963 -0.963 0.000) 1.362 22.149 ( 3.578 3.578 0.000) 5.059 22.285 ( -0.490 -0.490 0.000) 0.693 22.842 ( -1.180 -1.180 0.000) 1.669 22.844 ( -1.352 -1.352 0.000) 1.912 23.003 ( 2.031 2.031 0.000) 2.872 23.148 ( -1.470 -1.470 0.000) 2.078 65.275 ( 0.590 0.590 0.000) 0.834 65.281 ( 0.492 0.492 0.000) 0.696 65.345 ( -0.153 -0.153 0.000) 0.217 65.347 ( -0.208 -0.208 0.000) 0.294 65.360 ( -0.177 -0.177 0.000) 0.250 65.361 ( -0.433 -0.433 0.000) 0.613 65.366 ( -0.174 -0.174 0.000) 0.247 65.375 ( -0.583 -0.583 0.000) 0.825 ======================= Grid point 17 (9/40) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 10.735 -0.945 0.000) 10.776 1.021 ( 4.506 0.845 0.000) 4.584 1.335 ( -3.062 -1.956 0.000) 3.634 1.417 ( -11.154 -3.016 0.000) 11.554 1.632 ( 5.577 2.602 0.000) 6.154 1.667 ( 2.134 2.663 0.000) 3.413 1.826 ( 2.993 -0.947 0.000) 3.140 1.885 ( -2.943 -0.807 0.000) 3.052 1.913 ( 3.202 1.651 0.000) 3.603 1.992 ( -4.622 -2.192 0.000) 5.116 2.065 ( 1.388 -0.851 0.000) 1.628 2.117 ( -3.387 0.807 0.000) 3.482 3.894 ( 0.879 -0.357 0.000) 0.949 3.915 ( -1.325 -1.122 0.000) 1.736 3.949 ( 0.991 -0.334 0.000) 1.046 3.975 ( -1.106 -0.169 0.000) 1.119 4.081 ( 1.170 1.647 0.000) 2.020 4.101 ( -0.601 0.921 0.000) 1.100 4.137 ( -0.171 -3.289 0.000) 3.294 4.155 ( -1.997 -4.259 0.000) 4.704 4.508 ( 1.082 2.479 0.000) 2.705 4.522 ( -0.094 2.710 0.000) 2.712 5.521 ( 0.847 0.791 0.000) 1.159 5.542 ( -1.411 0.365 0.000) 1.458 5.585 ( 1.341 0.030 0.000) 1.341 5.593 ( 0.947 -0.398 0.000) 1.027 5.604 ( -0.530 -0.096 0.000) 0.539 5.613 ( -1.124 -0.842 0.000) 1.405 7.442 ( 0.253 -0.474 0.000) 0.537 7.455 ( -1.002 -0.989 0.000) 1.408 7.488 ( 2.652 -0.947 0.000) 2.816 7.546 ( -3.161 -1.632 0.000) 3.557 7.654 ( 2.072 2.334 0.000) 3.121 7.682 ( -0.886 1.473 0.000) 1.719 10.732 ( 2.556 0.664 0.000) 2.641 10.783 ( -2.804 -0.859 0.000) 2.932 11.036 ( 0.675 0.387 0.000) 0.778 11.048 ( -0.520 -0.009 0.000) 0.520 12.019 ( 0.487 -0.879 0.000) 1.005 12.033 ( -1.046 -1.196 0.000) 1.588 12.055 ( 0.906 -0.569 0.000) 1.070 12.077 ( -1.359 -1.112 0.000) 1.756 12.209 ( 1.679 2.404 0.000) 2.932 12.227 ( -0.180 1.863 0.000) 1.872 13.934 ( 0.417 -0.008 0.000) 0.417 13.944 ( -0.600 -0.307 0.000) 0.673 14.058 ( 0.311 -0.172 0.000) 0.355 14.065 ( -0.386 -0.265 0.000) 0.468 14.109 ( 0.359 0.207 0.000) 0.414 14.115 ( -0.260 0.161 0.000) 0.306 15.044 ( 0.868 -1.099 0.000) 1.400 15.073 ( -2.210 -2.119 0.000) 3.062 15.252 ( 2.255 3.074 0.000) 3.813 15.286 ( -1.243 2.431 0.000) 2.731 15.661 ( 0.897 0.100 0.000) 0.902 15.678 ( -0.902 -0.341 0.000) 0.964 15.750 ( 2.649 0.351 0.000) 2.672 15.808 ( -3.288 -0.436 0.000) 3.316 16.105 ( 3.245 0.138 0.000) 3.247 16.158 ( -2.256 -1.190 0.000) 2.550 19.840 ( 0.579 -0.120 0.000) 0.592 19.851 ( -0.453 -0.081 0.000) 0.460 19.900 ( 0.443 0.455 0.000) 0.635 19.903 ( 0.153 0.503 0.000) 0.526 19.919 ( 0.114 -0.190 0.000) 0.222 19.929 ( -0.960 -0.712 0.000) 1.195 21.740 ( 0.561 0.329 0.000) 0.650 21.753 ( -0.858 -0.348 0.000) 0.926 21.917 ( 0.669 0.097 0.000) 0.676 21.933 ( -1.058 -0.597 0.000) 1.215 22.218 ( 3.394 2.762 0.000) 4.376 22.267 ( -1.694 1.285 0.000) 2.126 22.825 ( -0.271 -1.575 0.000) 1.598 22.829 ( -0.554 -1.927 0.000) 2.005 23.050 ( 2.902 1.271 0.000) 3.168 23.106 ( -2.826 -0.009 0.000) 2.826 65.286 ( 0.464 0.628 0.000) 0.781 65.289 ( 0.207 0.594 0.000) 0.629 65.341 ( -0.178 -0.022 0.000) 0.180 65.342 ( -0.257 -0.049 0.000) 0.262 65.355 ( -0.075 -0.625 0.000) 0.629 65.357 ( -0.148 -0.556 0.000) 0.575 65.364 ( -0.039 -0.268 0.000) 0.271 65.366 ( -0.262 -0.420 0.000) 0.495 ======================= Grid point 24 (10/40) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 4.707 4.707 0.000) 6.656 1.048 ( 1.299 1.299 0.000) 1.837 1.260 ( -4.039 -4.039 0.000) 5.712 1.287 ( -7.394 -7.394 0.000) 10.457 1.714 ( 5.460 5.460 0.000) 7.722 1.756 ( 2.697 2.697 0.000) 3.814 1.824 ( 1.433 1.433 0.000) 2.026 1.859 ( -1.255 -1.255 0.000) 1.774 1.917 ( -1.602 -1.602 0.000) 2.265 1.928 ( -3.396 -3.396 0.000) 4.803 2.094 ( 2.626 2.626 0.000) 3.714 2.125 ( -0.424 -0.424 0.000) 0.600 3.887 ( -0.133 -0.133 0.000) 0.189 3.894 ( -0.864 -0.864 0.000) 1.222 3.950 ( 0.412 0.412 0.000) 0.583 3.963 ( -0.892 -0.892 0.000) 1.261 4.084 ( -0.834 -0.834 0.000) 1.180 4.095 ( -1.968 -1.968 0.000) 2.783 4.114 ( 1.494 1.494 0.000) 2.112 4.127 ( 0.163 0.163 0.000) 0.230 4.542 ( 1.167 1.167 0.000) 1.650 4.550 ( 0.412 0.412 0.000) 0.583 5.533 ( 0.486 0.486 0.000) 0.687 5.541 ( -0.348 -0.348 0.000) 0.492 5.589 ( 0.404 0.404 0.000) 0.571 5.593 ( 0.297 0.297 0.000) 0.420 5.599 ( -0.625 -0.625 0.000) 0.884 5.599 ( -0.331 -0.331 0.000) 0.469 7.439 ( 0.175 0.175 0.000) 0.247 7.446 ( -0.405 -0.405 0.000) 0.573 7.483 ( 0.688 0.688 0.000) 0.973 7.511 ( -1.938 -1.938 0.000) 2.741 7.688 ( 1.222 1.222 0.000) 1.729 7.698 ( 0.181 0.181 0.000) 0.256 10.747 ( 0.912 0.912 0.000) 1.290 10.765 ( -1.005 -1.005 0.000) 1.421 11.043 ( 0.284 0.284 0.000) 0.402 11.047 ( -0.111 -0.111 0.000) 0.157 12.009 ( -0.132 -0.132 0.000) 0.186 12.014 ( -0.708 -0.708 0.000) 1.001 12.052 ( 0.172 0.172 0.000) 0.243 12.060 ( -0.705 -0.705 0.000) 0.997 12.244 ( 1.163 1.163 0.000) 1.645 12.250 ( 0.499 0.499 0.000) 0.706 13.935 ( 0.158 0.158 0.000) 0.224 13.939 ( -0.203 -0.203 0.000) 0.288 14.058 ( 0.101 0.101 0.000) 0.143 14.061 ( -0.200 -0.200 0.000) 0.283 14.112 ( 0.145 0.145 0.000) 0.205 14.115 ( -0.142 -0.142 0.000) 0.201 15.029 ( -0.229 -0.229 0.000) 0.324 15.039 ( -1.264 -1.264 0.000) 1.787 15.304 ( 2.108 2.108 0.000) 2.981 15.319 ( 0.648 0.648 0.000) 0.917 15.665 ( 0.339 0.339 0.000) 0.480 15.672 ( -0.355 -0.355 0.000) 0.502 15.757 ( 0.702 0.702 0.000) 0.993 15.783 ( -1.843 -1.843 0.000) 2.606 16.119 ( 1.074 1.074 0.000) 1.519 16.138 ( -0.958 -0.958 0.000) 1.355 19.845 ( 0.532 0.532 0.000) 0.752 19.852 ( -0.055 -0.055 0.000) 0.078 19.902 ( 0.126 0.126 0.000) 0.178 19.912 ( 0.306 0.306 0.000) 0.433 19.913 ( -0.834 -0.834 0.000) 1.179 19.917 ( -0.099 -0.099 0.000) 0.140 21.744 ( 0.147 0.147 0.000) 0.209 21.747 ( -0.228 -0.228 0.000) 0.322 21.915 ( -0.097 -0.097 0.000) 0.137 21.919 ( -0.628 -0.628 0.000) 0.888 22.267 ( 2.070 2.070 0.000) 2.928 22.285 ( 0.236 0.236 0.000) 0.334 22.805 ( -0.576 -0.576 0.000) 0.814 22.806 ( -0.601 -0.601 0.000) 0.850 23.073 ( 1.230 1.230 0.000) 1.739 23.095 ( -1.005 -1.005 0.000) 1.421 65.298 ( 0.506 0.506 0.000) 0.715 65.299 ( 0.380 0.380 0.000) 0.538 65.340 ( -0.062 -0.062 0.000) 0.088 65.341 ( -0.102 -0.102 0.000) 0.144 65.344 ( -0.364 -0.364 0.000) 0.515 65.345 ( -0.483 -0.483 0.000) 0.682 65.361 ( -0.085 -0.085 0.000) 0.120 65.361 ( -0.109 -0.109 0.000) 0.155 ======================= Grid point 49 (11/40) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.189 ( 0.000 0.000 11.943) 11.943 0.189 ( 0.000 0.000 11.943) 11.943 0.420 ( 0.000 0.000 21.372) 21.372 1.501 ( 0.000 0.000 -6.236) 6.236 1.501 ( 0.000 0.000 -6.236) 6.236 1.644 ( 0.000 0.000 -6.476) 6.476 1.721 ( 0.000 0.000 7.320) 7.320 2.076 ( 0.000 0.000 5.288) 5.288 2.076 ( 0.000 0.000 5.288) 5.288 2.332 ( 0.000 0.000 4.717) 4.717 2.332 ( 0.000 0.000 4.717) 4.717 2.407 ( 0.000 0.000 -3.897) 3.897 3.856 ( 0.000 0.000 2.745) 2.745 3.875 ( 0.000 0.000 -1.091) 1.091 3.875 ( 0.000 0.000 -1.091) 1.091 4.037 ( 0.000 0.000 -2.990) 2.990 4.037 ( 0.000 0.000 -2.990) 2.990 4.150 ( 0.000 0.000 -0.462) 0.462 4.244 ( 0.000 0.000 -1.761) 1.761 4.303 ( 0.000 0.000 0.747) 0.747 4.399 ( 0.000 0.000 -0.377) 0.377 4.511 ( 0.000 0.000 -4.455) 4.455 5.512 ( 0.000 0.000 2.113) 2.113 5.513 ( 0.000 0.000 0.642) 0.642 5.513 ( 0.000 0.000 0.642) 0.642 5.588 ( 0.000 0.000 -0.585) 0.585 5.588 ( 0.000 0.000 -0.585) 0.585 5.732 ( 0.000 0.000 -1.403) 1.403 7.427 ( 0.000 0.000 2.660) 2.660 7.469 ( 0.000 0.000 1.634) 1.634 7.469 ( 0.000 0.000 1.634) 1.634 7.629 ( 0.000 0.000 -0.730) 0.730 7.659 ( 0.000 0.000 -1.194) 1.194 7.659 ( 0.000 0.000 -1.194) 1.194 10.630 ( 0.000 0.000 2.802) 2.802 10.951 ( 0.000 0.000 -2.258) 2.258 10.983 ( 0.000 0.000 0.456) 0.456 11.075 ( 0.000 0.000 -0.888) 0.888 12.014 ( 0.000 0.000 -0.352) 0.352 12.014 ( 0.000 0.000 -0.352) 0.352 12.087 ( 0.000 0.000 0.985) 0.985 12.125 ( 0.000 0.000 -2.005) 2.005 12.125 ( 0.000 0.000 -2.005) 2.005 12.139 ( 0.000 0.000 0.033) 0.033 13.919 ( 0.000 0.000 0.242) 0.242 13.997 ( 0.000 0.000 -0.934) 0.934 14.065 ( 0.000 0.000 -0.520) 0.520 14.065 ( 0.000 0.000 -0.520) 0.520 14.106 ( 0.000 0.000 1.263) 1.263 14.106 ( 0.000 0.000 1.263) 1.263 15.021 ( 0.000 0.000 0.488) 0.488 15.136 ( 0.000 0.000 2.054) 2.054 15.267 ( 0.000 0.000 -4.967) 4.967 15.352 ( 0.000 0.000 -1.303) 1.303 15.631 ( 0.000 0.000 3.194) 3.194 15.631 ( 0.000 0.000 3.194) 3.194 15.807 ( 0.000 0.000 6.137) 6.137 15.873 ( 0.000 0.000 -0.637) 0.637 15.873 ( 0.000 0.000 -0.637) 0.637 16.244 ( 0.000 0.000 -2.321) 2.321 19.830 ( 0.000 0.000 -1.837) 1.837 19.830 ( 0.000 0.000 -1.837) 1.837 19.870 ( 0.000 0.000 -0.768) 0.768 19.870 ( 0.000 0.000 -0.768) 0.768 19.928 ( 0.000 0.000 0.730) 0.730 19.993 ( 0.000 0.000 -0.323) 0.323 21.820 ( 0.000 0.000 0.642) 0.642 21.820 ( 0.000 0.000 0.642) 0.642 21.858 ( 0.000 0.000 1.738) 1.738 22.000 ( 0.000 0.000 0.642) 0.642 22.000 ( 0.000 0.000 0.642) 0.642 22.174 ( 0.000 0.000 -3.635) 3.635 22.880 ( 0.000 0.000 1.391) 1.391 22.902 ( 0.000 0.000 1.338) 1.338 22.983 ( 0.000 0.000 0.987) 0.987 23.217 ( 0.000 0.000 -2.531) 2.531 65.251 ( 0.000 0.000 0.107) 0.107 65.260 ( 0.000 0.000 -0.031) 0.031 65.355 ( 0.000 0.000 0.078) 0.078 65.355 ( 0.000 0.000 0.078) 0.078 65.374 ( 0.000 0.000 -0.012) 0.012 65.377 ( 0.000 0.000 -0.081) 0.081 65.377 ( 0.000 0.000 -0.081) 0.081 65.378 ( 0.000 0.000 -0.083) 0.083 ======================= Grid point 50 (12/40) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 16.265 0.000 1.252) 16.313 0.455 ( 19.388 0.000 3.700) 19.738 0.666 ( 19.156 0.000 13.452) 23.408 1.499 ( -0.556 0.000 -6.569) 6.592 1.529 ( 2.547 0.000 -5.549) 6.105 1.607 ( -3.403 0.000 -6.433) 7.277 1.718 ( -0.096 0.000 6.310) 6.311 2.060 ( -1.747 0.000 4.986) 5.283 2.071 ( -0.770 0.000 4.899) 4.959 2.296 ( -3.813 0.000 4.370) 5.800 2.313 ( -2.012 0.000 5.669) 6.015 2.372 ( -3.516 0.000 -2.161) 4.127 3.838 ( -0.780 0.000 0.534) 0.945 3.882 ( 0.689 0.000 -0.924) 1.153 3.905 ( 1.910 0.000 0.164) 1.917 4.021 ( -1.698 0.000 -2.973) 3.424 4.031 ( -0.519 0.000 -3.037) 3.081 4.154 ( 0.082 0.000 -0.896) 0.900 4.239 ( -0.171 0.000 -0.948) 0.963 4.300 ( -0.107 0.000 0.903) 0.909 4.400 ( 0.054 0.000 -0.269) 0.274 4.492 ( -1.983 0.000 -3.882) 4.359 5.498 ( -0.469 0.000 1.209) 1.297 5.522 ( 0.970 0.000 0.537) 1.109 5.536 ( 1.253 0.000 0.947) 1.571 5.588 ( -0.056 0.000 -0.348) 0.352 5.600 ( 0.578 0.000 -1.516) 1.623 5.703 ( -1.890 0.000 0.176) 1.898 7.428 ( 0.205 0.000 2.114) 2.124 7.482 ( 1.152 0.000 1.553) 1.934 7.484 ( 1.412 0.000 1.609) 2.141 7.604 ( -1.928 0.000 -0.039) 1.928 7.653 ( -0.767 0.000 -1.271) 1.484 7.662 ( -0.008 0.000 -0.940) 0.940 10.640 ( 1.115 0.000 2.535) 2.769 10.929 ( -2.301 0.000 -2.003) 3.051 10.989 ( 0.666 0.000 0.347) 0.751 11.070 ( -0.470 0.000 -0.833) 0.957 12.025 ( 1.104 0.000 -0.419) 1.181 12.031 ( 1.360 0.000 -0.314) 1.396 12.075 ( -0.744 0.000 0.321) 0.810 12.101 ( -1.150 0.000 -0.149) 1.160 12.130 ( 0.298 0.000 -1.774) 1.799 12.159 ( 0.576 0.000 -0.925) 1.090 13.920 ( 0.150 0.000 0.200) 0.250 13.988 ( -0.902 0.000 -0.819) 1.218 14.067 ( 0.168 0.000 -0.483) 0.512 14.073 ( 0.685 0.000 -0.335) 0.762 14.103 ( -0.255 0.000 1.172) 1.199 14.107 ( 0.064 0.000 1.200) 1.201 15.025 ( 0.391 0.000 0.368) 0.537 15.141 ( 0.589 0.000 1.835) 1.927 15.243 ( -2.645 0.000 -4.180) 4.947 15.322 ( -2.389 0.000 -0.837) 2.531 15.627 ( -0.182 0.000 1.618) 1.628 15.657 ( 1.918 0.000 2.149) 2.881 15.771 ( -2.338 0.000 2.791) 3.641 15.860 ( -1.256 0.000 -0.263) 1.283 15.940 ( 5.376 0.000 2.012) 5.741 16.253 ( 0.368 0.000 -1.096) 1.156 19.831 ( 0.088 0.000 -2.008) 2.010 19.837 ( 0.637 0.000 -1.802) 1.911 19.868 ( -0.230 0.000 -0.854) 0.885 19.872 ( 0.066 0.000 -0.848) 0.851 19.927 ( -0.133 0.000 0.679) 0.692 19.985 ( -0.840 0.000 -0.255) 0.877 21.761 ( -2.558 0.000 4.170) 4.892 21.834 ( 1.422 0.000 0.808) 1.635 21.848 ( -1.108 0.000 1.948) 2.241 21.992 ( -0.787 0.000 0.689) 1.046 22.024 ( 2.573 0.000 0.642) 2.651 22.266 ( 4.232 0.000 -6.191) 7.499 22.864 ( -1.905 0.000 0.108) 1.908 22.897 ( 1.155 0.000 0.911) 1.471 22.969 ( -1.270 0.000 0.832) 1.518 23.186 ( -2.530 0.000 -1.787) 3.098 65.255 ( 0.350 0.000 0.103) 0.364 65.263 ( 0.298 0.000 -0.028) 0.299 65.353 ( -0.222 0.000 -0.005) 0.222 65.355 ( -0.001 0.000 0.055) 0.055 65.367 ( -0.407 0.000 0.169) 0.441 65.373 ( -0.063 0.000 0.008) 0.063 65.376 ( -0.049 0.000 -0.103) 0.114 65.387 ( 0.061 0.000 -0.592) 0.595 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 17.608 0.000 -2.379) 17.768 0.818 ( 18.581 0.000 0.022) 18.581 1.018 ( 16.585 0.000 4.832) 17.275 1.467 ( -3.100 0.000 -6.949) 7.609 1.515 ( -5.072 0.000 -0.408) 5.088 1.582 ( 1.017 0.000 -9.881) 9.933 1.733 ( 2.385 0.000 3.758) 4.451 2.014 ( -3.077 0.000 3.650) 4.774 2.047 ( -1.640 0.000 4.218) 4.526 2.208 ( -4.695 0.000 5.567) 7.282 2.261 ( -3.603 0.000 7.671) 8.475 2.283 ( -5.324 0.000 1.309) 5.483 3.835 ( 0.567 0.000 -1.197) 1.324 3.900 ( 1.131 0.000 -0.896) 1.442 3.933 ( 0.894 0.000 -0.788) 1.192 3.977 ( -2.738 0.000 -3.302) 4.290 4.025 ( 0.063 0.000 -2.209) 2.210 4.135 ( -2.140 0.000 -0.782) 2.278 4.256 ( 2.075 0.000 0.094) 2.077 4.307 ( 0.879 0.000 0.941) 1.287 4.395 ( -0.735 0.000 -0.222) 0.768 4.443 ( -3.063 0.000 -2.410) 3.897 5.495 ( 0.152 0.000 0.792) 0.806 5.544 ( 0.664 0.000 1.101) 1.286 5.548 ( 0.273 0.000 -0.807) 0.852 5.592 ( 0.635 0.000 0.373) 0.737 5.603 ( 0.083 0.000 -1.098) 1.101 5.676 ( -1.163 0.000 0.464) 1.252 7.438 ( 0.896 0.000 0.844) 1.231 7.503 ( 0.677 0.000 0.475) 0.827 7.517 ( 1.985 0.000 1.549) 2.518 7.574 ( -0.967 0.000 1.201) 1.542 7.631 ( -1.557 0.000 -0.739) 1.723 7.651 ( -1.240 0.000 -0.136) 1.247 10.673 ( 2.320 0.000 1.790) 2.930 10.871 ( -3.703 0.000 -1.336) 3.937 11.006 ( 0.994 0.000 0.096) 0.999 11.058 ( -0.752 0.000 -0.678) 1.012 12.048 ( 0.279 0.000 -0.326) 0.429 12.053 ( 1.807 0.000 -0.666) 1.925 12.073 ( 0.093 0.000 0.295) 0.310 12.087 ( 0.298 0.000 -0.325) 0.441 12.132 ( -0.215 0.000 -1.483) 1.498 12.159 ( -0.501 0.000 -0.638) 0.811 13.925 ( 0.368 0.000 0.086) 0.378 13.968 ( -1.077 0.000 -0.571) 1.219 14.071 ( 0.286 0.000 -0.259) 0.386 14.087 ( 0.656 0.000 0.089) 0.662 14.097 ( -0.372 0.000 0.929) 1.001 14.108 ( 0.002 0.000 1.039) 1.039 15.036 ( 0.903 0.000 -0.015) 0.903 15.159 ( 1.369 0.000 1.416) 1.970 15.177 ( -3.943 0.000 -2.530) 4.685 15.277 ( -2.395 0.000 -0.507) 2.448 15.631 ( 0.690 0.000 -0.079) 0.694 15.691 ( 1.525 0.000 1.415) 2.080 15.732 ( -1.570 0.000 1.099) 1.917 15.829 ( -2.032 0.000 0.160) 2.039 16.049 ( 5.832 0.000 2.553) 6.366 16.249 ( -0.879 0.000 0.593) 1.061 19.833 ( 0.220 0.000 -2.170) 2.181 19.850 ( 0.692 0.000 -1.520) 1.670 19.861 ( -0.451 0.000 -1.192) 1.275 19.872 ( -0.050 0.000 -0.856) 0.858 19.924 ( -0.076 0.000 0.580) 0.585 19.965 ( -1.253 0.000 -0.055) 1.254 21.741 ( 0.063 0.000 3.390) 3.390 21.820 ( -1.796 0.000 2.138) 2.792 21.868 ( 2.077 0.000 1.056) 2.330 21.972 ( -1.350 0.000 0.771) 1.554 22.091 ( 4.333 0.000 0.930) 4.432 22.294 ( -0.730 0.000 -1.974) 2.105 22.844 ( -0.212 0.000 -2.662) 2.670 22.914 ( -0.698 0.000 -1.174) 1.366 22.956 ( 1.105 0.000 1.186) 1.621 23.131 ( -3.273 0.000 -1.596) 3.641 65.264 ( 0.568 0.000 0.094) 0.576 65.270 ( 0.448 0.000 -0.010) 0.448 65.346 ( -0.406 0.000 -0.082) 0.414 65.353 ( -0.300 0.000 0.132) 0.328 65.362 ( -0.121 0.000 0.018) 0.123 65.371 ( -0.142 0.000 0.002) 0.142 65.375 ( -0.070 0.000 -0.140) 0.156 65.382 ( -0.372 0.000 -0.286) 0.469 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 14.099 0.000 -3.073) 14.430 1.135 ( 14.573 0.000 -1.258) 14.627 1.178 ( -2.539 0.000 -3.789) 4.561 1.367 ( -9.148 0.000 -2.160) 9.400 1.471 ( 4.309 0.000 -3.481) 5.540 1.564 ( -3.138 0.000 -7.456) 8.090 1.810 ( 5.346 0.000 -0.736) 5.397 1.925 ( -6.396 0.000 -1.320) 6.531 2.042 ( 2.275 0.000 8.239) 8.547 2.127 ( -5.366 0.000 9.453) 10.870 2.189 ( -0.959 0.000 5.666) 5.746 2.214 ( -2.609 0.000 6.560) 7.059 3.860 ( 2.020 0.000 -2.534) 3.240 3.905 ( -2.016 0.000 -2.282) 3.045 3.931 ( 0.296 0.000 -2.799) 2.815 3.944 ( -0.615 0.000 -2.228) 2.311 4.042 ( 1.808 0.000 -0.303) 1.834 4.087 ( -2.719 0.000 0.047) 2.720 4.306 ( 2.934 0.000 0.040) 2.934 4.331 ( 1.352 0.000 0.086) 1.354 4.369 ( -1.731 0.000 0.345) 1.765 4.385 ( -2.725 0.000 -0.625) 2.796 5.504 ( 0.846 0.000 0.408) 0.940 5.525 ( -1.356 0.000 0.205) 1.372 5.572 ( 1.222 0.000 -0.491) 1.317 5.590 ( -0.677 0.000 -0.707) 0.979 5.623 ( 1.627 0.000 0.680) 1.763 5.653 ( -1.396 0.000 0.638) 1.535 7.462 ( 1.628 0.000 -0.424) 1.682 7.493 ( -1.469 0.000 -0.982) 1.767 7.557 ( 2.111 0.000 1.670) 2.692 7.577 ( 0.767 0.000 1.801) 1.958 7.601 ( -1.176 0.000 0.356) 1.229 7.619 ( -1.974 0.000 0.697) 2.094 10.727 ( 3.404 0.000 0.738) 3.483 10.797 ( -3.986 0.000 -0.376) 4.004 11.025 ( 1.004 0.000 -0.196) 1.022 11.043 ( -0.898 0.000 -0.459) 1.009 12.052 ( 0.326 0.000 -0.256) 0.415 12.062 ( -0.645 0.000 -0.072) 0.649 12.091 ( 1.861 0.000 -0.845) 2.044 12.111 ( 1.270 0.000 -0.678) 1.440 12.121 ( -0.719 0.000 -0.889) 1.143 12.141 ( -1.326 0.000 -0.450) 1.401 13.935 ( 0.645 0.000 -0.086) 0.651 13.949 ( -0.916 0.000 -0.309) 0.966 14.078 ( 0.422 0.000 0.104) 0.435 14.087 ( -0.463 0.000 0.484) 0.670 14.099 ( 0.455 0.000 0.586) 0.742 14.106 ( -0.207 0.000 0.837) 0.862 15.061 ( 1.842 0.000 -0.597) 1.937 15.108 ( -3.157 0.000 -1.383) 3.447 15.191 ( 1.997 0.000 0.910) 2.194 15.232 ( -2.347 0.000 0.223) 2.357 15.652 ( 1.489 0.000 -0.725) 1.656 15.683 ( -1.723 0.000 -0.507) 1.796 15.743 ( 2.126 0.000 1.374) 2.531 15.787 ( -2.398 0.000 0.731) 2.507 16.148 ( 4.574 0.000 2.331) 5.134 16.217 ( -2.658 0.000 1.681) 3.145 19.840 ( 0.483 0.000 -2.133) 2.187 19.850 ( -0.593 0.000 -1.773) 1.869 19.863 ( 0.496 0.000 -1.183) 1.283 19.869 ( -0.221 0.000 -0.971) 0.996 19.927 ( 0.451 0.000 0.444) 0.633 19.942 ( -1.082 0.000 0.208) 1.102 21.755 ( 1.266 0.000 2.698) 2.980 21.785 ( -1.833 0.000 2.350) 2.980 21.907 ( 2.034 0.000 1.069) 2.298 21.943 ( -1.729 0.000 0.919) 1.958 22.177 ( 4.592 0.000 1.093) 4.721 22.253 ( -3.335 0.000 0.428) 3.363 22.853 ( 1.100 0.000 -3.140) 3.327 22.882 ( -1.879 0.000 -2.281) 2.955 23.002 ( 3.180 0.000 0.001) 3.180 23.066 ( -3.546 0.000 -1.016) 3.689 65.274 ( 0.430 0.000 0.074) 0.436 65.277 ( 0.153 0.000 0.032) 0.157 65.341 ( -0.096 0.000 -0.055) 0.110 65.344 ( -0.448 0.000 0.050) 0.451 65.363 ( 0.175 0.000 -0.081) 0.193 65.367 ( -0.280 0.000 -0.110) 0.300 65.375 ( 0.045 0.000 -0.053) 0.070 65.377 ( -0.182 0.000 -0.039) 0.186 ======================= Grid point 57 (15/40) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 8.851 8.851 3.863) 13.099 0.542 ( 11.725 11.725 2.741) 16.806 0.890 ( 16.745 16.745 6.389) 24.527 1.511 ( 0.431 0.431 -4.903) 4.940 1.519 ( -1.277 -1.277 -9.301) 9.475 1.583 ( -1.386 -1.386 -3.331) 3.865 1.720 ( 0.249 0.249 4.641) 4.655 2.035 ( -2.243 -2.243 5.733) 6.552 2.069 ( -0.433 -0.433 3.914) 3.962 2.237 ( -4.548 -4.548 4.628) 7.924 2.325 ( -0.532 -0.532 6.423) 6.467 2.331 ( -3.993 -3.993 -0.851) 5.711 3.840 ( 0.226 0.226 0.412) 0.521 3.885 ( 0.582 0.582 -2.020) 2.181 3.917 ( 1.029 1.029 0.673) 1.604 4.005 ( -1.627 -1.627 -3.070) 3.837 4.030 ( -0.131 -0.131 -3.175) 3.180 4.151 ( -0.479 -0.479 -0.916) 1.140 4.230 ( -0.714 -0.714 -0.029) 1.010 4.290 ( -0.889 -0.889 1.010) 1.613 4.413 ( 1.170 1.170 -0.723) 1.806 4.480 ( -1.186 -1.186 -3.324) 3.724 5.496 ( -0.023 -0.023 1.074) 1.075 5.528 ( 0.654 0.654 0.245) 0.957 5.548 ( 0.956 0.956 0.881) 1.614 5.594 ( -0.301 -0.301 -1.504) 1.563 5.598 ( 0.430 0.430 -0.240) 0.654 5.686 ( -1.367 -1.367 0.530) 2.004 7.430 ( 0.285 0.285 1.921) 1.963 7.473 ( -0.106 -0.106 1.651) 1.658 7.514 ( 2.159 2.159 1.274) 3.308 7.580 ( -2.028 -2.028 0.323) 2.887 7.652 ( -0.713 -0.713 -0.997) 1.417 7.665 ( 0.290 0.290 -1.007) 1.088 10.650 ( 1.039 1.039 2.293) 2.723 10.909 ( -2.017 -2.017 -1.801) 3.373 10.996 ( 0.626 0.626 0.268) 0.925 11.066 ( -0.397 -0.397 -0.779) 0.961 12.021 ( 0.091 0.091 0.093) 0.159 12.052 ( 1.266 1.266 -0.608) 1.892 12.072 ( 0.175 0.175 0.341) 0.421 12.086 ( -0.847 -0.847 -0.859) 1.473 12.146 ( -0.670 -0.670 -0.388) 1.024 12.153 ( 1.069 1.069 -1.727) 2.295 13.922 ( 0.150 0.150 0.167) 0.270 13.980 ( -0.718 -0.718 -0.695) 1.231 14.062 ( -0.134 -0.134 -0.137) 0.234 14.083 ( 0.644 0.644 -0.407) 0.998 14.098 ( -0.356 -0.356 1.227) 1.327 14.111 ( 0.269 0.269 0.939) 1.014 15.028 ( 0.304 0.304 0.252) 0.498 15.144 ( 0.526 0.526 1.676) 1.833 15.223 ( -2.139 -2.139 -3.728) 4.800 15.308 ( -1.403 -1.403 -1.284) 2.363 15.637 ( 0.182 0.182 0.537) 0.596 15.663 ( 1.390 1.390 2.911) 3.513 15.745 ( -1.628 -1.628 1.210) 2.601 15.924 ( 1.052 1.052 3.893) 4.168 15.927 ( 2.652 2.652 -0.859) 3.848 16.244 ( -0.698 -0.698 -0.499) 1.107 19.827 ( -0.181 -0.181 -1.745) 1.763 19.845 ( 0.582 0.582 -1.976) 2.140 19.860 ( -0.404 -0.404 -0.630) 0.851 19.879 ( 0.288 0.288 -1.049) 1.126 19.926 ( -0.114 -0.114 0.636) 0.656 19.978 ( -0.712 -0.712 -0.210) 1.029 21.751 ( -0.538 -0.538 3.840) 3.915 21.830 ( -0.545 -0.545 1.319) 1.528 21.865 ( 1.267 1.267 1.454) 2.307 21.996 ( -0.241 -0.241 1.262) 1.307 22.039 ( 2.111 2.111 0.279) 2.998 22.276 ( 0.704 0.704 -4.755) 4.858 22.861 ( -1.002 -1.002 -0.558) 1.523 22.884 ( -0.251 -0.251 0.630) 0.723 22.965 ( -0.337 -0.337 0.625) 0.786 23.173 ( -1.415 -1.415 -2.144) 2.933 65.258 ( 0.347 0.347 0.098) 0.500 65.265 ( 0.296 0.296 -0.028) 0.420 65.351 ( -0.151 -0.151 0.063) 0.222 65.353 ( -0.101 -0.101 -0.014) 0.143 65.366 ( -0.171 -0.171 0.126) 0.273 65.371 ( -0.132 -0.132 -0.023) 0.189 65.373 ( -0.199 -0.199 -0.051) 0.286 65.387 ( -0.161 -0.161 -0.529) 0.577 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 16.708 -0.690 -0.961) 16.750 0.804 ( 14.835 4.129 2.552) 15.609 1.188 ( 13.352 12.737 0.279) 18.454 1.448 ( -4.486 -3.055 -8.642) 10.205 1.510 ( -2.301 1.065 -1.016) 2.731 1.582 ( 0.701 -0.431 -6.634) 6.684 1.733 ( 1.710 0.107 1.435) 2.235 1.982 ( -3.303 -3.039 4.353) 6.252 2.056 ( -1.127 0.832 3.920) 4.163 2.149 ( -3.839 -4.646 6.447) 8.825 2.235 ( -5.458 -3.633 2.851) 7.150 2.292 ( -2.969 0.699 7.393) 7.998 3.848 ( 0.682 1.119 -0.956) 1.622 3.904 ( 1.234 0.472 -2.312) 2.663 3.934 ( 0.535 0.038 0.068) 0.541 3.965 ( -2.368 -1.261 -3.039) 4.053 4.028 ( 0.102 0.358 -2.968) 2.992 4.128 ( -2.001 -0.671 -0.644) 2.207 4.226 ( 0.535 -2.300 1.417) 2.754 4.274 ( -0.667 -2.805 1.131) 3.097 4.432 ( 0.572 2.843 -1.395) 3.218 4.454 ( -1.372 0.901 -2.086) 2.654 5.498 ( 0.296 0.416 0.602) 0.789 5.544 ( 0.583 0.041 -0.413) 0.715 5.558 ( 0.097 0.944 0.480) 1.064 5.590 ( 0.434 -0.469 -0.343) 0.725 5.604 ( 0.178 0.326 -0.112) 0.388 5.663 ( -1.029 -1.133 0.588) 1.640 7.440 ( 0.754 0.345 1.001) 1.300 7.479 ( 0.681 -1.334 1.208) 1.924 7.538 ( -1.178 -0.674 0.922) 1.641 7.564 ( 1.908 1.156 0.993) 2.442 7.626 ( -1.871 -0.709 -0.235) 2.015 7.664 ( -0.529 0.994 -0.671) 1.310 10.680 ( 2.125 0.766 1.611) 2.775 10.858 ( -3.278 -1.313 -1.233) 3.740 11.011 ( 0.905 0.499 0.066) 1.036 11.056 ( -0.628 -0.204 -0.628) 0.911 12.028 ( 0.606 -0.853 0.149) 1.057 12.058 ( 0.218 -0.431 0.246) 0.542 12.069 ( -0.817 -0.728 -0.568) 1.233 12.104 ( 2.232 2.072 -1.101) 3.238 12.126 ( -1.191 -0.793 -0.260) 1.454 12.171 ( 0.450 1.205 -1.667) 2.106 13.926 ( 0.324 0.101 0.085) 0.350 13.964 ( -0.938 -0.428 -0.446) 1.123 14.064 ( 0.243 -0.434 0.184) 0.531 14.090 ( -0.384 -0.262 0.899) 1.012 14.095 ( 0.521 0.321 0.061) 0.615 14.115 ( 0.052 0.472 0.660) 0.813 15.036 ( 0.674 -0.042 -0.062) 0.678 15.151 ( -1.495 -1.270 -0.310) 1.986 15.179 ( -0.544 0.656 -0.987) 1.304 15.277 ( -1.824 -0.007 -1.035) 2.097 15.640 ( 0.497 0.862 0.200) 1.015 15.691 ( 0.588 -0.461 0.841) 1.124 15.725 ( 0.228 0.581 1.628) 1.744 15.881 ( -2.935 3.966 1.983) 5.318 16.033 ( 5.699 -1.451 1.521) 6.074 16.229 ( -1.111 -1.856 0.308) 2.185 19.826 ( 0.156 -0.510 -1.650) 1.734 19.853 ( -0.280 -0.317 -1.020) 1.104 19.858 ( 0.621 0.461 -1.677) 1.847 19.881 ( -0.047 0.544 -1.193) 1.312 19.923 ( -0.090 -0.119 0.538) 0.559 19.960 ( -1.103 -0.447 -0.051) 1.191 21.748 ( 0.205 0.560 3.084) 3.141 21.810 ( -1.426 -0.817 1.975) 2.569 21.891 ( 1.524 1.893 1.329) 2.770 21.980 ( -1.271 0.533 1.474) 2.018 22.101 ( 4.170 1.332 0.379) 4.394 22.280 ( -0.540 -1.074 -2.095) 2.415 22.839 ( -0.784 -0.509 -1.926) 2.141 22.882 ( -0.717 -2.485 -0.387) 2.615 22.971 ( 1.395 1.087 0.182) 1.778 23.134 ( -2.706 -0.039 -2.160) 3.463 65.267 ( 0.566 0.343 0.086) 0.668 65.273 ( 0.456 0.302 -0.018) 0.547 65.346 ( -0.373 -0.016 -0.055) 0.377 65.351 ( -0.233 -0.162 0.105) 0.302 65.362 ( -0.218 -0.023 -0.005) 0.220 65.369 ( -0.167 -0.288 0.015) 0.333 65.371 ( -0.055 -0.355 -0.076) 0.367 65.380 ( -0.449 -0.273 -0.289) 0.600 ======================= Grid point 59 (17/40) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 13.013 -2.314 -3.784) 13.748 1.053 ( 8.833 -2.251 0.612) 9.136 1.276 ( -2.046 4.012 -4.232) 6.180 1.373 ( -7.711 1.089 -2.247) 8.106 1.496 ( 5.432 2.642 -3.514) 6.988 1.577 ( -1.959 1.230 -6.800) 7.183 1.798 ( 4.905 -0.996 -2.025) 5.399 1.902 ( -5.514 -2.267 -1.453) 6.137 2.040 ( 1.050 -0.381 8.678) 8.749 2.098 ( -3.614 -2.373 8.985) 9.971 2.172 ( 0.569 -1.608 6.053) 6.289 2.224 ( -3.834 0.722 7.729) 8.658 3.869 ( 1.670 0.791 -2.243) 2.906 3.908 ( -2.077 0.100 -2.661) 3.377 3.930 ( 0.674 -0.080 -2.286) 2.384 3.942 ( -0.406 -0.174 -2.028) 2.075 4.043 ( 1.576 0.197 -1.190) 1.985 4.083 ( -2.516 -0.215 -0.323) 2.546 4.244 ( 1.138 -4.139 1.767) 4.643 4.262 ( -0.742 -4.453 1.468) 4.747 4.433 ( -0.167 3.622 -1.556) 3.946 4.436 ( -0.460 3.388 -1.379) 3.686 5.509 ( 0.846 0.496 0.222) 1.006 5.530 ( -1.298 0.372 -0.163) 1.360 5.575 ( 1.137 0.350 -0.223) 1.211 5.592 ( -0.556 0.167 -0.592) 0.829 5.618 ( 1.319 -0.493 0.772) 1.606 5.643 ( -1.218 -0.933 0.694) 1.684 7.458 ( 1.187 -0.293 0.107) 1.227 7.481 ( -0.940 -1.083 -0.165) 1.444 7.535 ( 1.493 -1.615 2.018) 2.985 7.575 ( -2.046 -0.685 0.708) 2.271 7.613 ( 1.627 1.687 0.603) 2.420 7.645 ( -1.431 1.764 -0.125) 2.275 10.729 ( 3.083 0.248 0.645) 3.159 10.793 ( -3.573 -0.484 -0.374) 3.625 11.028 ( 0.880 0.298 -0.184) 0.947 11.043 ( -0.759 0.050 -0.421) 0.870 12.040 ( 0.616 -1.033 0.015) 1.203 12.053 ( -0.757 -0.865 -0.128) 1.157 12.074 ( 1.241 -0.958 0.058) 1.569 12.100 ( -1.465 -1.161 -0.181) 1.878 12.144 ( 1.786 2.232 -1.414) 3.190 12.168 ( -0.742 1.904 -1.634) 2.617 13.934 ( 0.565 -0.017 -0.039) 0.567 13.947 ( -0.809 -0.191 -0.216) 0.858 14.071 ( 0.482 -0.476 0.460) 0.819 14.081 ( -0.549 -0.427 0.749) 1.022 14.105 ( 0.491 0.379 0.272) 0.678 14.113 ( -0.259 0.452 0.484) 0.712 15.056 ( 1.563 -0.587 -0.536) 1.753 15.097 ( -2.812 -1.198 -1.149) 3.265 15.204 ( 1.914 1.398 0.294) 2.388 15.241 ( -2.001 0.990 -0.335) 2.257 15.655 ( 1.039 0.500 -0.181) 1.167 15.677 ( -1.216 -0.327 -0.377) 1.314 15.761 ( 2.830 1.696 2.001) 3.858 15.820 ( -3.352 2.712 1.830) 4.684 16.129 ( 4.435 -1.794 1.529) 5.022 16.195 ( -2.575 -2.031 1.062) 3.447 19.833 ( 0.554 -0.498 -1.557) 1.726 19.845 ( -0.570 -0.393 -1.323) 1.493 19.869 ( 0.544 0.591 -1.602) 1.792 19.877 ( -0.316 0.619 -1.375) 1.540 19.926 ( 0.435 -0.170 0.420) 0.628 19.940 ( -1.007 -0.248 0.197) 1.055 21.759 ( 0.936 0.322 2.559) 2.744 21.782 ( -1.477 -0.299 2.270) 2.724 21.922 ( 1.655 1.230 1.423) 2.505 21.952 ( -1.595 0.772 1.475) 2.305 22.183 ( 4.233 0.785 0.470) 4.331 22.250 ( -2.684 -0.179 -0.191) 2.697 22.837 ( 0.635 -1.383 -2.290) 2.750 22.858 ( -1.428 -2.084 -1.553) 2.966 23.015 ( 3.017 1.047 -0.663) 3.262 23.076 ( -3.322 0.711 -1.584) 3.748 65.277 ( 0.429 0.345 0.061) 0.554 65.280 ( 0.168 0.329 0.017) 0.370 65.341 ( -0.113 -0.003 -0.053) 0.125 65.344 ( -0.409 -0.049 0.055) 0.416 65.361 ( 0.117 -0.190 -0.091) 0.242 65.365 ( -0.246 -0.256 -0.074) 0.363 65.371 ( 0.062 -0.378 -0.022) 0.384 65.374 ( -0.234 -0.355 -0.059) 0.429 ======================= Grid point 65 (18/40) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 8.287 8.287 0.488) 11.729 0.934 ( 8.160 8.160 2.956) 11.913 1.362 ( -5.089 -5.089 -8.783) 11.355 1.414 ( 9.885 9.885 -3.161) 14.332 1.530 ( -4.152 -4.152 -1.991) 6.200 1.569 ( 2.909 2.909 -3.200) 5.212 1.745 ( 1.506 1.506 -3.801) 4.357 1.916 ( -3.463 -3.463 3.666) 6.118 2.060 ( -3.683 -3.683 7.696) 9.294 2.085 ( 1.754 1.754 4.936) 5.524 2.151 ( -4.706 -4.706 5.586) 8.689 2.284 ( -1.705 -1.705 7.899) 8.258 3.867 ( 0.775 0.775 -0.904) 1.421 3.918 ( 0.886 0.886 -4.083) 4.271 3.927 ( -1.219 -1.219 -0.471) 1.787 3.941 ( -0.628 -0.628 -1.367) 1.631 4.036 ( 0.474 0.474 -3.570) 3.632 4.112 ( -1.074 -1.074 -0.683) 1.665 4.191 ( -1.243 -1.243 3.237) 3.683 4.220 ( -2.594 -2.594 1.625) 4.013 4.469 ( 0.771 0.771 -1.956) 2.239 4.477 ( 1.647 1.647 -2.618) 3.504 5.508 ( 0.576 0.576 0.158) 0.830 5.545 ( -0.115 -0.115 -0.981) 0.994 5.578 ( 0.655 0.655 0.441) 1.026 5.580 ( 0.128 0.128 0.287) 0.340 5.610 ( 0.076 0.076 0.209) 0.235 5.641 ( -1.120 -1.120 0.604) 1.695 7.454 ( 0.996 0.996 0.997) 1.726 7.460 ( -0.471 -0.471 1.155) 1.333 7.507 ( -1.571 -1.571 1.796) 2.857 7.601 ( -1.944 -1.944 0.236) 2.760 7.607 ( 2.451 2.451 0.003) 3.467 7.677 ( 0.302 0.302 -0.955) 1.046 10.701 ( 1.522 1.522 1.107) 2.420 10.824 ( -2.189 -2.189 -0.898) 3.223 11.022 ( 0.684 0.684 -0.029) 0.968 11.051 ( -0.322 -0.322 -0.495) 0.672 12.019 ( -0.143 -0.143 0.398) 0.446 12.052 ( -1.016 -1.016 -0.377) 1.485 12.052 ( -0.010 -0.010 0.514) 0.514 12.105 ( -1.287 -1.287 0.194) 1.830 12.148 ( 2.335 2.335 -1.857) 3.789 12.194 ( 0.987 0.987 -2.229) 2.630 13.929 ( 0.208 0.208 0.091) 0.307 13.954 ( -0.593 -0.593 -0.214) 0.865 14.060 ( 0.082 0.082 0.540) 0.552 14.083 ( -0.427 -0.427 1.019) 1.184 14.102 ( 0.400 0.400 -0.041) 0.567 14.120 ( 0.080 0.080 0.312) 0.331 15.035 ( -0.032 -0.032 -0.155) 0.162 15.112 ( -2.559 -2.559 -1.013) 3.758 15.204 ( 1.806 1.806 -0.409) 2.587 15.276 ( -0.147 -0.147 -1.717) 1.730 15.659 ( 1.051 1.051 1.037) 1.812 15.682 ( -0.270 -0.270 -0.343) 0.513 15.748 ( 1.482 1.482 3.377) 3.975 15.917 ( -1.454 -1.454 5.066) 5.468 16.032 ( 2.558 2.558 -1.364) 3.867 16.192 ( -1.898 -1.898 -0.241) 2.694 19.821 ( 0.033 0.033 -1.244) 1.244 19.847 ( -0.265 -0.265 -0.799) 0.882 19.870 ( 0.699 0.699 -2.004) 2.235 19.888 ( 0.185 0.185 -1.354) 1.379 19.920 ( -0.187 -0.187 0.422) 0.498 19.948 ( -0.832 -0.832 0.035) 1.177 21.757 ( 0.363 0.363 2.593) 2.643 21.793 ( -1.040 -1.040 1.993) 2.477 21.922 ( 1.206 1.206 1.853) 2.519 21.980 ( -0.648 -0.648 2.504) 2.666 22.146 ( 3.317 3.317 -0.436) 4.712 22.267 ( -0.299 -0.299 -2.015) 2.059 22.825 ( -0.964 -0.964 -1.381) 1.941 22.841 ( -1.556 -1.556 -0.373) 2.231 22.995 ( 1.634 1.634 -0.608) 2.389 23.121 ( -1.431 -1.431 -2.503) 3.219 65.276 ( 0.574 0.574 0.063) 0.814 65.281 ( 0.488 0.488 -0.031) 0.691 65.345 ( -0.162 -0.162 0.027) 0.231 65.347 ( -0.202 -0.202 -0.018) 0.286 65.360 ( -0.220 -0.220 0.012) 0.311 65.360 ( -0.432 -0.432 -0.022) 0.611 65.366 ( -0.165 -0.165 -0.013) 0.233 65.372 ( -0.490 -0.490 -0.194) 0.719 ======================= Grid point 66 (19/40) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 10.737 0.898 -1.053) 10.826 1.057 ( 2.093 2.020 2.294) 3.705 1.279 ( -0.972 -3.280 -5.338) 6.340 1.384 ( -8.955 -2.161 0.227) 9.215 1.565 ( 5.217 4.339 -5.055) 8.462 1.613 ( 0.225 3.019 -5.429) 6.216 1.798 ( 3.738 1.532 -4.937) 6.380 1.861 ( -2.790 -1.461 -0.853) 3.262 2.017 ( -0.195 -2.035 9.798) 10.009 2.057 ( -3.918 -2.183 8.183) 9.331 2.151 ( 3.929 -0.010 6.608) 7.687 2.229 ( -3.886 -0.321 7.546) 8.494 3.879 ( 0.726 0.164 -1.446) 1.626 3.899 ( -1.381 -0.858 -1.686) 2.342 3.931 ( 0.444 -0.069 -2.839) 2.875 3.936 ( -0.176 -0.476 -1.396) 1.486 4.053 ( 1.436 0.906 -2.784) 3.260 4.085 ( -1.766 0.486 -1.618) 2.444 4.179 ( -0.119 -2.650 3.653) 4.515 4.186 ( -0.986 -3.412 2.820) 4.535 4.483 ( 0.669 1.895 -2.474) 3.188 4.491 ( -0.012 2.069 -2.988) 3.634 5.520 ( 0.714 0.626 -0.125) 0.958 5.535 ( -0.825 0.160 -0.615) 1.041 5.584 ( 0.707 0.593 0.244) 0.954 5.594 ( 0.141 0.076 -0.028) 0.162 5.609 ( 0.236 -0.445 0.585) 0.772 5.622 ( -0.898 -1.148 0.629) 1.587 7.455 ( 0.270 -0.122 1.098) 1.137 7.466 ( -0.639 -0.100 0.945) 1.145 7.506 ( 1.998 -1.426 1.739) 3.008 7.554 ( -2.764 -1.462 0.907) 3.256 7.648 ( 1.813 1.802 -0.563) 2.618 7.673 ( -0.766 1.112 -0.907) 1.627 10.736 ( 2.155 0.506 0.399) 2.249 10.780 ( -2.445 -0.811 -0.326) 2.597 11.035 ( 0.593 0.392 -0.168) 0.731 11.044 ( -0.432 0.047 -0.328) 0.545 12.022 ( 0.408 -0.765 0.364) 0.941 12.034 ( -0.826 -1.030 0.096) 1.324 12.060 ( 0.824 -0.440 0.472) 1.047 12.081 ( -1.280 -0.934 0.345) 1.622 12.185 ( 1.523 2.032 -2.312) 3.434 12.202 ( -0.203 1.539 -2.431) 2.885 13.935 ( 0.392 0.052 0.067) 0.401 13.943 ( -0.529 -0.212 -0.034) 0.571 14.065 ( 0.405 -0.095 0.711) 0.824 14.074 ( -0.495 -0.278 0.859) 1.030 14.110 ( 0.433 0.177 0.101) 0.479 14.118 ( -0.303 0.074 0.193) 0.367 15.040 ( 0.753 -0.968 -0.321) 1.268 15.066 ( -2.027 -1.876 -0.645) 2.837 15.240 ( 1.837 2.252 -1.032) 3.083 15.267 ( -0.951 1.536 -1.676) 2.464 15.674 ( 0.451 1.421 1.202) 1.915 15.679 ( -0.141 0.608 0.660) 0.909 15.787 ( 2.973 0.724 3.338) 4.528 15.856 ( -4.015 0.394 3.944) 5.642 16.098 ( 3.571 -0.963 -0.643) 3.754 16.154 ( -2.368 -2.033 -0.415) 3.149 19.828 ( 0.631 0.016 -1.101) 1.269 19.840 ( -0.545 -0.064 -1.024) 1.162 19.881 ( 0.506 0.645 -1.900) 2.070 19.888 ( -0.166 0.453 -1.619) 1.689 19.920 ( 0.288 -0.439 0.402) 0.661 19.931 ( -0.864 -0.645 0.257) 1.108 21.763 ( 0.394 0.115 2.217) 2.254 21.774 ( -0.814 -0.464 2.064) 2.267 21.941 ( 0.963 0.583 2.360) 2.614 21.961 ( -1.165 -0.055 2.666) 2.909 22.211 ( 3.223 2.219 -0.761) 3.986 22.255 ( -1.336 0.822 -1.299) 2.037 22.812 ( -0.154 -1.185 -1.277) 1.749 22.820 ( -0.847 -1.777 -0.913) 2.170 23.034 ( 2.480 0.999 -1.366) 3.002 23.083 ( -2.478 -0.117 -2.108) 3.255 65.286 ( 0.438 0.603 0.025) 0.746 65.288 ( 0.225 0.570 -0.020) 0.613 65.341 ( -0.152 0.004 -0.036) 0.156 65.343 ( -0.312 -0.073 0.047) 0.323 65.354 ( -0.043 -0.553 -0.101) 0.564 65.357 ( -0.212 -0.606 -0.022) 0.643 65.364 ( -0.026 -0.259 -0.003) 0.261 65.366 ( -0.193 -0.383 -0.025) 0.429 ======================= Grid point 73 (20/40) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 6.413 6.413 1.000) 9.124 1.117 ( 1.975 1.975 6.396) 6.979 1.187 ( -3.433 -3.433 -5.311) 7.196 1.279 ( -7.558 -7.558 1.997) 10.874 1.645 ( 3.362 3.362 -7.195) 8.624 1.665 ( 1.362 1.362 -8.072) 8.299 1.843 ( 2.293 2.293 -4.107) 5.233 1.856 ( 0.457 0.457 -0.513) 0.825 1.983 ( -0.861 -0.861 10.481) 10.551 2.006 ( -2.851 -2.851 9.184) 10.030 2.173 ( 1.952 1.952 5.770) 6.396 2.210 ( -1.685 -1.685 6.287) 6.723 3.880 ( 0.088 0.088 -0.805) 0.815 3.886 ( -0.502 -0.502 -0.571) 0.911 3.924 ( -0.343 -0.343 -2.756) 2.798 3.926 ( -0.518 -0.518 -1.581) 1.742 4.076 ( 1.423 1.423 -3.246) 3.819 4.094 ( -0.059 -0.059 -2.996) 2.998 4.141 ( -1.146 -1.146 3.938) 4.258 4.144 ( -1.131 -1.131 4.144) 4.442 4.507 ( 0.767 0.767 -3.397) 3.566 4.512 ( 0.305 0.305 -3.698) 3.723 5.531 ( 0.462 0.462 -0.239) 0.695 5.536 ( -0.094 -0.094 -0.434) 0.454 5.594 ( 0.289 0.289 0.425) 0.590 5.596 ( 0.269 0.269 0.280) 0.472 5.602 ( -0.328 -0.328 0.263) 0.534 5.604 ( -0.689 -0.689 0.430) 1.065 7.457 ( 0.497 0.497 1.708) 1.847 7.470 ( -0.451 -0.451 2.245) 2.334 7.492 ( 0.721 0.721 0.846) 1.325 7.522 ( -1.910 -1.910 1.105) 2.918 7.676 ( 1.004 1.004 -1.262) 1.899 7.684 ( 0.081 0.081 -1.356) 1.361 10.748 ( 0.750 0.750 0.093) 1.065 10.764 ( -0.890 -0.890 -0.171) 1.270 11.041 ( 0.268 0.268 -0.179) 0.419 11.044 ( -0.069 -0.069 -0.234) 0.254 12.014 ( -0.112 -0.112 0.529) 0.553 12.018 ( -0.580 -0.580 0.432) 0.927 12.058 ( 0.176 0.176 0.584) 0.635 12.066 ( -0.638 -0.638 0.537) 1.050 12.215 ( 1.014 1.014 -2.811) 3.156 12.221 ( 0.392 0.392 -2.849) 2.902 13.937 ( 0.169 0.169 0.128) 0.272 13.940 ( -0.160 -0.160 0.093) 0.245 14.066 ( 0.124 0.124 0.783) 0.803 14.069 ( -0.234 -0.234 0.826) 0.890 14.113 ( 0.158 0.158 0.085) 0.240 14.116 ( -0.158 -0.158 0.109) 0.249 15.028 ( -0.206 -0.206 -0.175) 0.340 15.036 ( -1.138 -1.138 -0.279) 1.634 15.277 ( 1.448 1.448 -2.298) 3.078 15.288 ( 0.398 0.398 -2.638) 2.698 15.696 ( 1.091 1.091 2.287) 2.759 15.702 ( 0.888 0.888 3.143) 3.384 15.793 ( 0.690 0.690 3.544) 3.676 15.830 ( -2.573 -2.573 4.313) 5.643 16.101 ( 1.004 1.004 -1.765) 2.266 16.124 ( -1.295 -1.295 -1.487) 2.359 19.833 ( 0.467 0.467 -1.048) 1.239 19.840 ( -0.110 -0.110 -1.085) 1.096 19.891 ( 0.348 0.348 -1.976) 2.036 19.893 ( 0.113 0.113 -1.799) 1.806 19.913 ( -0.159 -0.159 0.533) 0.578 19.918 ( -0.655 -0.655 0.509) 1.057 21.764 ( 0.033 0.033 1.902) 1.902 21.767 ( -0.294 -0.294 1.868) 1.914 21.946 ( 0.194 0.194 3.113) 3.125 21.953 ( -0.552 -0.552 3.274) 3.366 22.254 ( 1.863 1.863 -1.438) 3.002 22.270 ( 0.239 0.239 -1.655) 1.689 22.795 ( -0.495 -0.495 -0.975) 1.200 22.797 ( -0.646 -0.646 -0.835) 1.238 23.054 ( 1.049 1.049 -1.772) 2.311 23.072 ( -0.882 -0.882 -2.066) 2.413 65.297 ( 0.473 0.473 -0.028) 0.670 65.299 ( 0.371 0.371 -0.055) 0.528 65.341 ( -0.065 -0.065 0.004) 0.092 65.341 ( -0.099 -0.099 -0.004) 0.140 65.344 ( -0.358 -0.358 -0.006) 0.506 65.345 ( -0.450 -0.450 -0.040) 0.638 65.361 ( -0.082 -0.082 0.009) 0.116 65.361 ( -0.103 -0.103 0.008) 0.145 ======================= Grid point 98 (21/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 0.000 12.975) 12.975 0.444 ( 0.000 0.000 12.975) 12.975 0.821 ( 0.000 0.000 19.786) 19.786 1.333 ( 0.000 0.000 -9.745) 9.745 1.333 ( 0.000 0.000 -9.745) 9.745 1.461 ( 0.000 0.000 -12.228) 12.228 1.904 ( 0.000 0.000 10.900) 10.900 2.218 ( 0.000 0.000 7.889) 7.889 2.218 ( 0.000 0.000 7.889) 7.889 2.294 ( 0.000 0.000 -7.616) 7.616 2.409 ( 0.000 0.000 2.382) 2.382 2.409 ( 0.000 0.000 2.382) 2.382 3.857 ( 0.000 0.000 -0.367) 0.367 3.857 ( 0.000 0.000 -0.367) 0.367 3.930 ( 0.000 0.000 4.649) 4.649 3.964 ( 0.000 0.000 -4.062) 4.062 3.964 ( 0.000 0.000 -4.062) 4.062 4.116 ( 0.000 0.000 -3.504) 3.504 4.227 ( 0.000 0.000 0.889) 0.889 4.317 ( 0.000 0.000 0.150) 0.150 4.388 ( 0.000 0.000 -0.773) 0.773 4.411 ( 0.000 0.000 -4.880) 4.880 5.529 ( 0.000 0.000 1.027) 1.027 5.529 ( 0.000 0.000 1.027) 1.027 5.566 ( 0.000 0.000 3.275) 3.275 5.573 ( 0.000 0.000 -0.933) 0.933 5.573 ( 0.000 0.000 -0.933) 0.933 5.692 ( 0.000 0.000 -2.646) 2.646 7.491 ( 0.000 0.000 3.662) 3.662 7.510 ( 0.000 0.000 2.412) 2.412 7.510 ( 0.000 0.000 2.412) 2.412 7.605 ( 0.000 0.000 -1.792) 1.792 7.627 ( 0.000 0.000 -1.993) 1.993 7.627 ( 0.000 0.000 -1.993) 1.993 10.704 ( 0.000 0.000 4.616) 4.616 10.889 ( 0.000 0.000 -4.065) 4.065 10.997 ( 0.000 0.000 1.031) 1.031 11.051 ( 0.000 0.000 -1.449) 1.449 12.011 ( 0.000 0.000 0.176) 0.176 12.011 ( 0.000 0.000 0.176) 0.176 12.079 ( 0.000 0.000 -2.472) 2.472 12.079 ( 0.000 0.000 -2.472) 2.472 12.110 ( 0.000 0.000 1.205) 1.205 12.138 ( 0.000 0.000 -0.199) 0.199 13.928 ( 0.000 0.000 0.717) 0.717 13.974 ( 0.000 0.000 -1.397) 1.397 14.059 ( 0.000 0.000 -0.162) 0.162 14.059 ( 0.000 0.000 -0.162) 0.162 14.128 ( 0.000 0.000 0.856) 0.856 14.128 ( 0.000 0.000 0.856) 0.856 15.039 ( 0.000 0.000 1.517) 1.517 15.161 ( 0.000 0.000 -4.063) 4.063 15.194 ( 0.000 0.000 2.406) 2.406 15.315 ( 0.000 0.000 -2.508) 2.508 15.709 ( 0.000 0.000 4.360) 4.360 15.709 ( 0.000 0.000 4.360) 4.360 15.851 ( 0.000 0.000 -1.798) 1.798 15.851 ( 0.000 0.000 -1.798) 1.798 15.941 ( 0.000 0.000 7.191) 7.191 16.178 ( 0.000 0.000 -4.471) 4.471 19.793 ( 0.000 0.000 -1.615) 1.615 19.793 ( 0.000 0.000 -1.615) 1.615 19.851 ( 0.000 0.000 -0.971) 0.971 19.851 ( 0.000 0.000 -0.971) 0.971 19.946 ( 0.000 0.000 1.087) 1.087 19.984 ( 0.000 0.000 -0.678) 0.678 21.833 ( 0.000 0.000 0.643) 0.643 21.833 ( 0.000 0.000 0.643) 0.643 21.908 ( 0.000 0.000 3.400) 3.400 22.013 ( 0.000 0.000 0.609) 0.609 22.013 ( 0.000 0.000 0.609) 0.609 22.086 ( 0.000 0.000 -5.115) 5.115 22.913 ( 0.000 0.000 1.706) 1.706 22.927 ( 0.000 0.000 1.044) 1.044 23.013 ( 0.000 0.000 2.262) 2.262 23.152 ( 0.000 0.000 -4.009) 4.009 65.254 ( 0.000 0.000 0.153) 0.153 65.259 ( 0.000 0.000 -0.076) 0.076 65.356 ( 0.000 0.000 0.094) 0.094 65.356 ( 0.000 0.000 0.094) 0.094 65.374 ( 0.000 0.000 0.009) 0.009 65.375 ( 0.000 0.000 -0.097) 0.097 65.375 ( 0.000 0.000 -0.097) 0.097 65.376 ( 0.000 0.000 -0.105) 0.105 ======================= Grid point 99 (22/40) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 4.837 0.000 8.680) 9.937 0.582 ( 12.509 0.000 8.382) 15.058 0.955 ( 10.661 0.000 14.375) 17.897 1.311 ( -1.488 0.000 -10.689) 10.792 1.353 ( 1.717 0.000 -9.634) 9.785 1.491 ( 2.768 0.000 -7.494) 7.989 1.875 ( -2.824 0.000 9.311) 9.730 2.150 ( -6.151 0.000 0.785) 6.201 2.208 ( -1.050 0.000 7.960) 8.029 2.301 ( 0.125 0.000 -0.083) 0.150 2.392 ( -1.899 0.000 2.027) 2.778 2.407 ( -0.404 0.000 3.165) 3.191 3.839 ( -1.480 0.000 0.034) 1.480 3.860 ( 0.197 0.000 -0.772) 0.797 3.933 ( -0.555 0.000 0.066) 0.559 3.947 ( -1.666 0.000 -3.935) 4.273 3.972 ( 1.292 0.000 -0.499) 1.385 4.116 ( -0.088 0.000 -3.233) 3.235 4.236 ( 0.978 0.000 1.147) 1.508 4.318 ( 0.179 0.000 0.461) 0.495 4.389 ( 0.033 0.000 -0.849) 0.849 4.403 ( -0.718 0.000 -4.347) 4.406 5.525 ( -0.555 0.000 1.426) 1.530 5.534 ( 0.350 0.000 0.661) 0.748 5.561 ( 0.118 0.000 0.719) 0.729 5.578 ( 0.403 0.000 -0.957) 1.038 5.587 ( 0.926 0.000 1.091) 1.431 5.681 ( -0.853 0.000 -2.064) 2.233 7.476 ( -1.131 0.000 2.460) 2.707 7.517 ( 0.180 0.000 1.971) 1.979 7.525 ( 1.381 0.000 2.311) 2.692 7.597 ( -0.432 0.000 -0.591) 0.732 7.623 ( -0.350 0.000 -1.748) 1.783 7.636 ( 0.611 0.000 -1.744) 1.848 10.707 ( 0.374 0.000 4.172) 4.189 10.874 ( -1.591 0.000 -3.624) 3.958 11.001 ( 0.375 0.000 0.848) 0.927 11.048 ( -0.290 0.000 -1.324) 1.355 12.019 ( 0.872 0.000 0.026) 0.872 12.025 ( 1.218 0.000 -0.048) 1.219 12.068 ( -0.617 0.000 -1.334) 1.470 12.075 ( -0.318 0.000 -2.065) 2.089 12.116 ( 0.307 0.000 0.485) 0.574 12.142 ( 0.228 0.000 -0.645) 0.684 13.928 ( 0.003 0.000 0.607) 0.607 13.967 ( -0.602 0.000 -1.200) 1.342 14.061 ( 0.243 0.000 -0.155) 0.289 14.070 ( 1.003 0.000 -0.045) 1.004 14.123 ( -0.441 0.000 0.774) 0.891 14.128 ( 0.027 0.000 0.867) 0.868 15.040 ( 0.058 0.000 1.337) 1.339 15.152 ( -1.140 0.000 -4.161) 4.314 15.191 ( -0.192 0.000 2.629) 2.636 15.295 ( -1.694 0.000 -1.950) 2.584 15.680 ( -2.353 0.000 3.333) 4.080 15.720 ( 0.948 0.000 3.760) 3.877 15.801 ( -3.351 0.000 0.100) 3.352 15.845 ( -0.662 0.000 -1.391) 1.540 16.011 ( 5.322 0.000 4.993) 7.298 16.205 ( 2.308 0.000 -3.637) 4.307 19.792 ( -0.104 0.000 -1.688) 1.691 19.802 ( 0.819 0.000 -1.569) 1.770 19.847 ( -0.441 0.000 -1.053) 1.142 19.852 ( 0.064 0.000 -0.974) 0.976 19.944 ( -0.262 0.000 1.005) 1.039 19.977 ( -0.651 0.000 -0.571) 0.866 21.816 ( -1.175 0.000 1.745) 2.103 21.851 ( 1.676 0.000 0.775) 1.846 21.903 ( -0.855 0.000 3.576) 3.676 22.006 ( -0.703 0.000 0.626) 0.941 22.037 ( 2.797 0.000 0.548) 2.850 22.143 ( 4.782 0.000 -6.076) 7.732 22.884 ( -3.568 0.000 1.294) 3.795 22.916 ( -0.374 0.000 0.778) 0.863 22.998 ( -1.352 0.000 2.205) 2.587 23.130 ( -1.965 0.000 -3.633) 4.130 65.257 ( 0.338 0.000 0.146) 0.369 65.262 ( 0.308 0.000 -0.070) 0.316 65.353 ( -0.317 0.000 0.055) 0.322 65.356 ( 0.008 0.000 0.100) 0.100 65.369 ( -0.384 0.000 0.021) 0.385 65.373 ( -0.032 0.000 0.026) 0.041 65.374 ( -0.144 0.000 -0.159) 0.215 65.379 ( 0.052 0.000 -0.243) 0.249 ======================= Grid point 100 (23/40) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 12.838 0.000 -0.490) 12.848 0.845 ( 14.368 0.000 2.968) 14.672 1.092 ( 1.730 0.000 -3.103) 3.553 1.339 ( 5.344 0.000 -1.093) 5.454 1.372 ( -0.068 0.000 -6.663) 6.663 1.543 ( 2.115 0.000 -1.343) 2.505 1.818 ( -2.607 0.000 5.202) 5.819 2.014 ( -7.839 0.000 -3.129) 8.441 2.185 ( -1.060 0.000 7.716) 7.788 2.298 ( -0.374 0.000 3.909) 3.927 2.338 ( -3.558 0.000 2.708) 4.472 2.389 ( -1.542 0.000 4.780) 5.022 3.816 ( -0.711 0.000 -0.423) 0.827 3.863 ( 0.208 0.000 -1.803) 1.815 3.900 ( -2.645 0.000 -3.565) 4.439 3.916 ( -1.502 0.000 -2.718) 3.105 4.006 ( 2.048 0.000 1.291) 2.420 4.107 ( -0.895 0.000 -2.064) 2.250 4.265 ( 2.023 0.000 1.017) 2.264 4.325 ( 0.587 0.000 0.591) 0.833 4.384 ( -0.749 0.000 -1.775) 1.927 4.389 ( -0.615 0.000 -1.671) 1.781 5.513 ( -0.543 0.000 0.909) 1.059 5.535 ( -0.439 0.000 -0.470) 0.643 5.568 ( 0.506 0.000 1.019) 1.138 5.585 ( 0.295 0.000 -0.427) 0.519 5.607 ( 1.276 0.000 0.979) 1.608 5.668 ( -0.581 0.000 -1.167) 1.304 7.458 ( -0.653 0.000 0.997) 1.192 7.506 ( -1.258 0.000 0.140) 1.266 7.556 ( 1.823 0.000 1.996) 2.703 7.598 ( 0.483 0.000 1.193) 1.287 7.616 ( -0.364 0.000 -0.719) 0.806 7.641 ( -0.134 0.000 -0.838) 0.849 10.720 ( 0.989 0.000 2.924) 3.087 10.834 ( -2.488 0.000 -2.434) 3.481 11.010 ( 0.583 0.000 0.406) 0.710 11.041 ( -0.440 0.000 -0.985) 1.079 12.039 ( 0.730 0.000 -0.577) 0.930 12.041 ( 0.571 0.000 -0.555) 0.796 12.068 ( 0.112 0.000 -0.653) 0.662 12.075 ( 1.051 0.000 -0.809) 1.326 12.117 ( -0.242 0.000 0.028) 0.244 12.142 ( -0.341 0.000 -0.886) 0.950 13.929 ( 0.131 0.000 0.332) 0.357 13.954 ( -0.700 0.000 -0.784) 1.051 14.068 ( 0.513 0.000 -0.080) 0.519 14.091 ( 1.140 0.000 0.290) 1.176 14.112 ( -0.712 0.000 0.549) 0.899 14.128 ( -0.096 0.000 0.870) 0.875 15.042 ( 0.181 0.000 0.702) 0.725 15.118 ( -2.267 0.000 -3.094) 3.836 15.194 ( 0.606 0.000 2.010) 2.099 15.264 ( -1.570 0.000 -0.970) 1.845 15.646 ( -0.988 0.000 1.380) 1.698 15.725 ( -1.827 0.000 1.311) 2.249 15.754 ( -0.216 0.000 1.477) 1.492 15.826 ( -1.273 0.000 -0.559) 1.391 16.114 ( 5.275 0.000 3.738) 6.465 16.242 ( 1.225 0.000 -1.392) 1.855 19.791 ( 0.073 0.000 -1.840) 1.842 19.820 ( 0.986 0.000 -1.368) 1.686 19.834 ( -0.948 0.000 -1.354) 1.653 19.852 ( -0.094 0.000 -0.970) 0.974 19.938 ( -0.252 0.000 0.808) 0.846 19.962 ( -0.920 0.000 -0.276) 0.960 21.804 ( -0.075 0.000 2.564) 2.565 21.874 ( -1.401 0.000 2.965) 3.279 21.891 ( 1.760 0.000 1.223) 2.143 21.988 ( -1.232 0.000 0.758) 1.446 22.112 ( 4.806 0.000 1.191) 4.952 22.225 ( 3.303 0.000 -4.622) 5.680 22.817 ( -2.798 0.000 -0.040) 2.798 22.889 ( -2.676 0.000 -1.253) 2.954 22.984 ( 0.309 0.000 1.736) 1.763 23.088 ( -2.431 0.000 -2.666) 3.608 65.266 ( 0.546 0.000 0.124) 0.560 65.270 ( 0.487 0.000 -0.045) 0.489 65.346 ( -0.447 0.000 -0.003) 0.447 65.355 ( -0.269 0.000 0.149) 0.307 65.361 ( -0.292 0.000 -0.070) 0.300 65.369 ( -0.278 0.000 -0.192) 0.337 65.373 ( 0.022 0.000 0.003) 0.022 65.378 ( -0.100 0.000 -0.142) 0.174 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 10.988 0.000 -6.578) 12.806 1.023 ( -2.920 0.000 -9.245) 9.695 1.123 ( 9.616 0.000 -1.001) 9.668 1.297 ( -6.945 0.000 -4.331) 8.185 1.478 ( 6.210 0.000 4.744) 7.815 1.551 ( -1.549 0.000 2.476) 2.920 1.802 ( 1.463 0.000 0.031) 1.464 1.877 ( -6.174 0.000 -3.301) 7.001 2.187 ( 1.740 0.000 6.106) 6.349 2.248 ( -4.189 0.000 3.384) 5.385 2.319 ( 1.252 0.000 6.258) 6.382 2.353 ( -2.116 0.000 5.921) 6.288 3.817 ( 0.915 0.000 -1.469) 1.730 3.849 ( -2.357 0.000 -2.636) 3.536 3.871 ( 0.623 0.000 -2.849) 2.916 3.889 ( -1.258 0.000 -3.080) 3.327 4.046 ( 2.100 0.000 0.666) 2.203 4.082 ( -1.722 0.000 -0.510) 1.795 4.306 ( 2.115 0.000 0.082) 2.117 4.332 ( -0.312 0.000 -0.294) 0.429 4.369 ( -0.349 0.000 -0.265) 0.438 4.376 ( -0.764 0.000 -0.129) 0.774 5.509 ( 0.219 0.000 0.088) 0.237 5.520 ( -0.862 0.000 -0.509) 1.001 5.579 ( 0.541 0.000 0.853) 1.010 5.586 ( -0.200 0.000 0.314) 0.372 5.633 ( 1.395 0.000 0.358) 1.441 5.655 ( -0.881 0.000 -0.344) 0.946 7.457 ( 0.568 0.000 -0.129) 0.582 7.478 ( -1.532 0.000 -0.578) 1.637 7.589 ( 1.539 0.000 1.417) 2.093 7.607 ( -0.198 0.000 0.893) 0.915 7.612 ( 0.498 0.000 0.935) 1.059 7.630 ( -1.001 0.000 0.317) 1.050 10.746 ( 1.796 0.000 1.147) 2.131 10.786 ( -2.450 0.000 -0.756) 2.564 11.021 ( 0.598 0.000 -0.085) 0.604 11.032 ( -0.532 0.000 -0.546) 0.762 12.043 ( 0.254 0.000 -0.697) 0.742 12.048 ( -0.146 0.000 -1.074) 1.084 12.080 ( 1.178 0.000 -0.171) 1.191 12.098 ( 0.222 0.000 -0.333) 0.400 12.110 ( 0.270 0.000 -0.408) 0.489 12.129 ( -0.984 0.000 -0.647) 1.178 13.933 ( 0.358 0.000 -0.002) 0.358 13.942 ( -0.576 0.000 -0.364) 0.681 14.080 ( 0.750 0.000 0.097) 0.756 14.096 ( -0.800 0.000 0.362) 0.878 14.112 ( 0.793 0.000 0.551) 0.966 14.123 ( -0.408 0.000 0.788) 0.887 15.051 ( 0.861 0.000 -0.336) 0.924 15.077 ( -1.907 0.000 -1.608) 2.495 15.212 ( 1.184 0.000 1.077) 1.600 15.236 ( -1.382 0.000 0.086) 1.385 15.645 ( 0.921 0.000 0.084) 0.924 15.677 ( -2.360 0.000 -0.178) 2.367 15.772 ( 1.371 0.000 1.490) 2.025 15.799 ( -1.493 0.000 0.445) 1.558 16.199 ( 3.583 0.000 2.461) 4.346 16.243 ( -1.144 0.000 0.795) 1.393 19.797 ( 0.593 0.000 -1.910) 2.000 19.813 ( -1.058 0.000 -1.723) 2.022 19.837 ( 0.758 0.000 -1.174) 1.397 19.848 ( -0.364 0.000 -1.027) 1.090 19.937 ( 0.174 0.000 0.519) 0.547 19.946 ( -0.719 0.000 0.129) 0.731 21.813 ( 1.070 0.000 2.807) 3.004 21.841 ( -1.772 0.000 2.982) 3.469 21.928 ( 1.915 0.000 0.817) 2.082 21.961 ( -1.604 0.000 0.782) 1.785 22.201 ( 4.162 0.000 1.242) 4.344 22.251 ( -0.777 0.000 -0.870) 1.166 22.795 ( 0.502 0.000 -2.247) 2.302 22.831 ( -3.003 0.000 -2.617) 3.983 23.005 ( 1.698 0.000 0.281) 1.721 23.043 ( -2.276 0.000 -1.252) 2.598 65.275 ( 0.385 0.000 0.081) 0.393 65.277 ( 0.220 0.000 0.017) 0.221 65.340 ( -0.060 0.000 -0.022) 0.064 65.345 ( -0.573 0.000 0.024) 0.573 65.361 ( 0.128 0.000 -0.075) 0.148 65.364 ( -0.239 0.000 -0.129) 0.271 65.374 ( 0.075 0.000 -0.008) 0.076 65.376 ( -0.106 0.000 -0.044) 0.115 ======================= Grid point 106 (25/40) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 5.384 5.384 8.904) 11.716 0.596 ( 8.004 8.004 3.848) 11.955 1.079 ( 9.881 9.881 10.742) 17.625 1.284 ( -2.458 -2.458 -11.752) 12.256 1.364 ( 1.477 1.477 -8.119) 8.383 1.519 ( 2.353 2.353 -5.187) 6.163 1.850 ( -2.458 -2.458 8.044) 8.763 2.103 ( -5.095 -5.095 -1.330) 7.327 2.190 ( -1.080 -1.080 7.212) 7.372 2.288 ( -1.386 -1.386 2.664) 3.307 2.367 ( -1.675 -1.675 3.306) 4.067 2.425 ( 0.426 0.426 3.059) 3.118 3.842 ( -0.244 -0.244 0.063) 0.351 3.848 ( -0.418 -0.418 -1.322) 1.448 3.924 ( -1.101 -1.101 -2.925) 3.314 3.953 ( -0.337 -0.337 -4.223) 4.250 3.966 ( 0.386 0.386 2.489) 2.548 4.113 ( -0.377 -0.377 -3.106) 3.152 4.244 ( 0.760 0.760 1.666) 1.982 4.311 ( -0.598 -0.598 0.890) 1.228 4.393 ( 0.361 0.361 -1.274) 1.372 4.402 ( -0.058 -0.058 -3.989) 3.990 5.521 ( -0.382 -0.382 1.367) 1.470 5.538 ( 0.233 0.233 0.650) 0.729 5.565 ( 0.388 0.388 0.448) 0.709 5.572 ( -0.055 -0.055 -0.883) 0.887 5.599 ( 0.811 0.811 0.897) 1.456 5.673 ( -0.701 -0.701 -1.573) 1.859 7.474 ( -0.413 -0.413 2.299) 2.372 7.504 ( -0.508 -0.508 1.240) 1.433 7.547 ( 1.476 1.476 1.992) 2.886 7.584 ( -0.906 -0.906 0.165) 1.292 7.628 ( -0.077 -0.077 -1.391) 1.395 7.638 ( 0.485 0.485 -1.614) 1.754 10.711 ( 0.357 0.357 3.760) 3.794 10.860 ( -1.419 -1.419 -3.242) 3.813 11.005 ( 0.394 0.394 0.694) 0.890 11.046 ( -0.222 -0.222 -1.206) 1.246 12.023 ( 0.420 0.420 0.340) 0.685 12.038 ( 1.169 1.169 -0.555) 1.744 12.062 ( -0.545 -0.545 -1.385) 1.585 12.071 ( -0.069 -0.069 -0.965) 0.970 12.125 ( 0.584 0.584 -0.530) 0.981 12.138 ( -0.342 -0.342 -0.424) 0.643 13.928 ( 0.043 0.043 0.531) 0.535 13.963 ( -0.445 -0.445 -1.055) 1.228 14.064 ( 0.227 0.227 0.252) 0.408 14.076 ( 0.697 0.697 -0.302) 1.031 14.121 ( -0.340 -0.340 0.949) 1.064 14.127 ( -0.017 -0.017 0.608) 0.609 15.040 ( -0.014 -0.014 1.153) 1.154 15.141 ( -1.163 -1.163 -3.909) 4.241 15.189 ( -0.016 -0.016 2.467) 2.467 15.280 ( -1.337 -1.337 -1.738) 2.568 15.667 ( -0.993 -0.993 2.237) 2.641 15.716 ( -1.085 -1.085 1.355) 2.047 15.777 ( 0.060 0.060 2.820) 2.821 15.900 ( 2.349 2.349 -2.030) 3.893 16.021 ( 1.684 1.684 5.631) 6.114 16.208 ( 0.380 0.380 -3.177) 3.222 19.794 ( 0.009 0.009 -1.376) 1.376 19.804 ( 0.475 0.475 -1.866) 1.983 19.844 ( -0.318 -0.318 -0.788) 0.907 19.854 ( 0.087 0.087 -1.277) 1.283 19.942 ( -0.213 -0.213 0.939) 0.986 19.972 ( -0.560 -0.560 -0.475) 0.924 21.815 ( -0.322 -0.322 2.545) 2.585 21.851 ( 0.329 0.329 0.579) 0.743 21.917 ( 0.869 0.869 3.864) 4.055 22.026 ( 0.525 0.525 1.694) 1.849 22.039 ( 1.679 1.679 -0.469) 2.420 22.162 ( 2.057 2.057 -6.298) 6.938 22.870 ( -2.201 -2.201 1.115) 3.306 22.895 ( -1.213 -1.213 0.234) 1.732 22.990 ( -0.684 -0.684 2.088) 2.301 23.116 ( -1.440 -1.440 -3.567) 4.108 65.260 ( 0.333 0.333 0.138) 0.491 65.265 ( 0.302 0.302 -0.066) 0.432 65.353 ( -0.168 -0.168 0.084) 0.252 65.354 ( -0.137 -0.137 0.035) 0.197 65.368 ( -0.184 -0.184 0.050) 0.264 65.370 ( -0.144 -0.144 -0.071) 0.216 65.373 ( -0.166 -0.166 0.005) 0.235 65.378 ( -0.108 -0.108 -0.335) 0.369 ======================= Grid point 107 (26/40) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 10.341 4.757 1.812) 11.526 0.830 ( 13.444 1.678 1.114) 13.594 1.173 ( -1.579 5.156 -6.735) 8.628 1.307 ( 5.165 -1.251 -2.058) 5.699 1.405 ( 3.110 2.638 -3.184) 5.174 1.553 ( 0.736 0.688 -0.860) 1.324 1.797 ( -2.487 -2.037 4.733) 5.721 1.980 ( -7.293 -3.382 -3.311) 8.694 2.178 ( -0.130 -0.070 6.590) 6.591 2.268 ( -0.294 -3.340 4.754) 5.818 2.322 ( -3.137 -0.540 5.090) 6.003 2.411 ( -1.887 0.886 4.072) 4.575 3.827 ( -0.586 0.985 -0.933) 1.478 3.851 ( -0.002 -0.760 -2.234) 2.360 3.898 ( -1.348 -0.579 -3.115) 3.443 3.927 ( -1.665 1.281 -2.434) 3.216 3.993 ( 1.796 -1.376 1.048) 2.493 4.099 ( -1.200 -0.866 -2.369) 2.794 4.263 ( 1.171 -0.100 2.239) 2.529 4.302 ( -0.312 -2.017 1.500) 2.532 4.396 ( -0.090 1.037 -2.231) 2.462 4.403 ( 0.046 0.983 -2.704) 2.878 5.513 ( -0.365 0.020 0.788) 0.868 5.535 ( -0.560 -0.047 -0.339) 0.656 5.570 ( 0.406 0.370 0.261) 0.608 5.584 ( 0.884 -0.038 0.079) 0.888 5.613 ( 0.643 0.450 0.843) 1.151 5.661 ( -0.598 -0.680 -0.792) 1.203 7.462 ( -0.551 0.494 1.087) 1.315 7.497 ( -0.572 -0.891 0.556) 1.195 7.562 ( 0.196 0.105 1.313) 1.332 7.586 ( 1.101 -0.194 1.205) 1.644 7.623 ( -0.363 -0.121 -0.125) 0.402 7.645 ( 0.024 0.473 -1.212) 1.301 10.722 ( 0.906 0.256 2.615) 2.779 10.824 ( -2.215 -0.971 -2.205) 3.273 11.014 ( 0.564 0.392 0.329) 0.761 11.041 ( -0.333 -0.054 -0.888) 0.950 12.032 ( 0.450 -0.209 0.310) 0.585 12.050 ( 0.009 0.288 -0.880) 0.926 12.061 ( 0.356 -0.489 -0.429) 0.742 12.083 ( 1.392 0.851 -0.972) 1.899 12.121 ( -0.821 0.045 -0.235) 0.855 12.138 ( 0.130 -0.050 -1.215) 1.223 13.930 ( 0.145 0.094 0.323) 0.366 13.953 ( -0.578 -0.195 -0.682) 0.915 14.070 ( 0.412 0.167 0.356) 0.569 14.093 ( 0.984 0.210 -0.030) 1.007 14.111 ( -0.691 -0.174 0.792) 1.065 14.127 ( -0.075 -0.081 0.529) 0.540 15.040 ( 0.061 -0.212 0.572) 0.613 15.109 ( -2.142 -1.025 -2.799) 3.671 15.195 ( 0.680 0.214 1.622) 1.772 15.255 ( -1.213 -0.692 -1.194) 1.838 15.653 ( -0.247 0.887 0.932) 1.310 15.697 ( -0.872 -1.747 0.051) 1.953 15.784 ( 0.452 3.045 3.745) 4.848 15.897 ( -2.083 5.477 -0.598) 5.890 16.087 ( 4.603 -2.741 3.764) 6.548 16.217 ( 0.405 -2.279 -1.573) 2.799 19.794 ( 0.092 0.195 -1.446) 1.462 19.818 ( 0.821 0.055 -1.719) 1.906 19.834 ( -0.704 -0.035 -1.008) 1.230 19.854 ( -0.111 0.108 -1.315) 1.324 19.937 ( -0.228 -0.153 0.790) 0.836 19.958 ( -0.806 -0.368 -0.214) 0.911 21.809 ( -0.102 0.402 2.718) 2.749 21.853 ( -0.475 -1.150 1.857) 2.235 21.930 ( 0.854 2.846 2.741) 4.042 22.012 ( -1.265 2.181 1.514) 2.941 22.108 ( 4.588 -0.209 0.287) 4.601 22.210 ( 2.536 -1.156 -4.651) 5.422 22.817 ( -2.535 -0.154 -0.125) 2.542 22.868 ( -2.119 -2.036 -0.959) 3.091 22.985 ( 0.426 0.093 1.298) 1.370 23.082 ( -2.050 -0.633 -2.960) 3.656 65.269 ( 0.540 0.322 0.113) 0.638 65.272 ( 0.484 0.291 -0.047) 0.567 65.346 ( -0.444 0.016 -0.003) 0.444 65.353 ( -0.135 -0.249 0.108) 0.303 65.361 ( -0.419 -0.031 -0.071) 0.426 65.368 ( -0.271 -0.126 -0.077) 0.309 65.370 ( 0.013 -0.358 0.005) 0.359 65.375 ( -0.177 -0.301 -0.197) 0.401 ======================= Grid point 108 (27/40) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 9.389 1.647 -4.020) 10.345 0.999 ( 0.401 -0.096 -5.472) 5.487 1.178 ( 5.933 3.540 -3.606) 7.793 1.311 ( -4.925 1.893 -4.675) 7.050 1.489 ( 4.354 1.049 2.966) 5.372 1.542 ( -1.609 -0.990 1.651) 2.509 1.784 ( 1.406 -1.685 0.369) 2.225 1.853 ( -5.712 -2.167 -3.034) 6.821 2.192 ( 1.798 0.382 5.971) 6.248 2.244 ( -3.310 -0.645 5.316) 6.295 2.301 ( 2.249 -1.374 6.033) 6.584 2.359 ( -3.377 0.121 5.364) 6.340 3.826 ( 0.475 0.857 -1.920) 2.155 3.841 ( -0.974 -0.213 -3.077) 3.235 3.886 ( 0.146 0.754 -2.218) 2.348 3.900 ( -1.187 1.093 -2.125) 2.668 4.029 ( 2.055 -1.618 -0.011) 2.615 4.068 ( -1.979 -1.366 -1.180) 2.678 4.284 ( 1.026 -1.681 2.136) 2.905 4.297 ( -0.351 -2.431 2.004) 3.171 4.395 ( 0.097 1.607 -2.198) 2.725 4.400 ( -0.333 1.590 -2.182) 2.720 5.512 ( 0.236 0.227 0.023) 0.328 5.521 ( -0.750 0.102 -0.486) 0.900 5.581 ( 0.646 0.305 0.455) 0.847 5.591 ( -0.242 0.418 0.492) 0.690 5.629 ( 1.113 -0.432 0.391) 1.256 5.648 ( -0.826 -0.702 -0.133) 1.092 7.461 ( 0.483 0.496 0.150) 0.708 7.478 ( -1.225 0.093 -0.098) 1.233 7.575 ( 1.125 -1.294 1.843) 2.517 7.594 ( -0.548 -0.598 1.180) 1.432 7.624 ( 0.695 0.430 0.404) 0.911 7.639 ( -0.648 0.733 -0.576) 1.135 10.746 ( 1.616 -0.005 0.999) 1.900 10.782 ( -2.189 -0.440 -0.716) 2.345 11.025 ( 0.530 0.311 -0.085) 0.621 11.034 ( -0.426 0.149 -0.488) 0.665 12.040 ( 0.381 -0.296 -0.058) 0.486 12.047 ( -0.319 -0.208 -0.385) 0.542 12.075 ( 1.137 -0.425 -0.001) 1.214 12.097 ( -0.964 -0.226 -0.099) 0.995 12.115 ( 1.100 0.618 -1.286) 1.802 12.133 ( -0.659 0.530 -1.531) 1.749 13.934 ( 0.332 0.082 0.045) 0.345 13.942 ( -0.506 -0.011 -0.283) 0.580 14.080 ( 0.689 0.015 0.405) 0.799 14.095 ( -0.814 -0.068 0.578) 1.000 14.112 ( 0.778 -0.035 0.297) 0.834 14.123 ( -0.395 -0.072 0.484) 0.629 15.046 ( 0.730 -0.471 -0.333) 0.930 15.070 ( -1.770 -0.747 -1.465) 2.416 15.213 ( 1.097 0.215 0.591) 1.264 15.234 ( -1.115 -0.113 -0.383) 1.184 15.659 ( 0.786 1.438 0.399) 1.687 15.678 ( -1.127 0.476 0.356) 1.274 15.803 ( 1.738 3.056 2.114) 4.102 15.847 ( -2.774 4.150 0.710) 5.042 16.166 ( 3.496 -3.270 2.018) 5.195 16.211 ( -1.268 -3.192 0.365) 3.454 19.800 ( 0.584 0.257 -1.576) 1.701 19.815 ( -0.933 0.184 -1.443) 1.729 19.837 ( 0.788 0.007 -1.452) 1.652 19.849 ( -0.450 0.080 -1.290) 1.368 19.936 ( 0.172 -0.141 0.540) 0.584 19.944 ( -0.651 -0.203 0.165) 0.701 21.815 ( 0.718 0.034 2.682) 2.776 21.834 ( -1.253 -0.647 2.627) 2.981 21.954 ( 1.521 2.442 1.634) 3.309 21.984 ( -1.623 2.183 1.488) 3.101 22.191 ( 3.812 -0.789 0.372) 3.911 22.234 ( -0.450 -1.466 -1.447) 2.108 22.793 ( 0.182 -0.184 -1.762) 1.781 22.821 ( -2.439 -1.005 -2.003) 3.313 23.006 ( 1.670 0.098 -0.161) 1.681 23.042 ( -2.112 -0.111 -1.678) 2.700 65.278 ( 0.380 0.314 0.066) 0.497 65.280 ( 0.229 0.300 0.005) 0.377 65.340 ( -0.075 0.001 -0.023) 0.079 65.345 ( -0.543 -0.040 0.032) 0.546 65.359 ( 0.127 -0.217 -0.090) 0.267 65.363 ( -0.268 -0.176 -0.087) 0.333 65.371 ( 0.071 -0.357 -0.004) 0.364 65.372 ( -0.117 -0.358 -0.047) 0.379 ======================= Grid point 114 (28/40) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 7.323 7.323 4.883) 11.449 0.950 ( 9.441 9.441 -1.738) 13.464 1.184 ( -2.259 -2.259 -6.410) 7.162 1.355 ( 4.355 4.355 -7.047) 9.359 1.465 ( 3.357 3.357 -0.675) 4.795 1.546 ( -1.984 -1.984 1.047) 2.995 1.756 ( -1.630 -1.630 3.226) 3.965 1.902 ( -4.564 -4.564 -3.287) 7.243 2.196 ( 1.615 1.615 5.272) 5.746 2.210 ( -1.733 -1.733 5.799) 6.295 2.296 ( -2.388 -2.388 7.893) 8.585 2.404 ( -1.796 -1.796 3.710) 4.496 3.843 ( 0.116 0.116 -1.570) 1.579 3.845 ( 0.506 0.506 -2.930) 3.016 3.885 ( -0.446 -0.446 -1.700) 1.813 3.955 ( 0.568 0.568 -4.197) 4.273 3.960 ( -0.823 -0.823 2.191) 2.481 4.077 ( -1.473 -1.473 -2.738) 3.441 4.263 ( -0.082 -0.082 3.850) 3.852 4.265 ( -1.479 -1.479 2.886) 3.564 4.411 ( 0.461 0.461 -3.787) 3.843 4.417 ( 0.491 0.491 -3.302) 3.374 5.514 ( 0.082 0.082 0.385) 0.402 5.531 ( -0.362 -0.362 -0.525) 0.733 5.584 ( 0.591 0.591 0.170) 0.853 5.586 ( 0.573 0.573 0.235) 0.843 5.619 ( 0.085 0.085 0.708) 0.718 5.646 ( -0.857 -0.857 -0.199) 1.229 7.476 ( 0.593 0.593 1.023) 1.322 7.481 ( -0.370 -0.370 0.855) 1.003 7.548 ( -0.874 -0.874 2.257) 2.573 7.604 ( 1.378 1.378 -0.400) 1.990 7.609 ( -1.057 -1.057 0.660) 1.633 7.653 ( 0.160 0.160 -1.454) 1.471 10.730 ( 0.628 0.628 1.773) 1.983 10.800 ( -1.511 -1.511 -1.555) 2.643 11.023 ( 0.505 0.505 0.139) 0.728 11.039 ( -0.085 -0.085 -0.642) 0.653 12.031 ( 0.020 0.020 0.745) 0.745 12.048 ( -0.312 -0.312 0.206) 0.487 12.059 ( 0.224 0.224 -0.115) 0.338 12.106 ( 1.445 1.445 -2.155) 2.970 12.110 ( -0.984 -0.984 0.265) 1.417 12.144 ( 0.387 0.387 -2.360) 2.423 13.932 ( 0.170 0.170 0.270) 0.362 13.948 ( -0.301 -0.301 -0.409) 0.590 14.075 ( 0.315 0.315 0.841) 0.952 14.100 ( 0.493 0.493 -0.299) 0.758 14.104 ( -0.485 -0.485 1.062) 1.264 14.125 ( -0.161 -0.161 0.063) 0.237 15.035 ( -0.281 -0.281 0.251) 0.471 15.081 ( -1.772 -1.772 -1.910) 3.150 15.205 ( 0.810 0.810 0.522) 1.259 15.244 ( -0.460 -0.460 -1.450) 1.589 15.679 ( 1.592 1.592 0.823) 2.397 15.683 ( 0.353 0.353 0.352) 0.611 15.833 ( 1.735 1.735 4.968) 5.541 15.993 ( 2.242 2.242 -2.706) 4.169 16.024 ( -1.501 -1.501 5.483) 5.880 16.174 ( -2.049 -2.049 -1.843) 3.434 19.797 ( 0.277 0.277 -0.891) 0.973 19.825 ( 0.631 0.631 -2.208) 2.382 19.830 ( -0.365 -0.365 -0.676) 0.850 19.854 ( -0.076 -0.076 -1.784) 1.787 19.933 ( -0.221 -0.221 0.760) 0.822 19.949 ( -0.597 -0.597 -0.022) 0.845 21.813 ( -0.048 -0.048 2.689) 2.690 21.835 ( -0.863 -0.863 1.826) 2.196 21.977 ( 1.808 1.808 3.905) 4.668 22.041 ( 0.134 0.134 3.545) 3.550 22.126 ( 2.635 2.635 -1.831) 4.152 22.202 ( 0.491 0.491 -4.541) 4.594 22.805 ( -1.233 -1.233 -0.457) 1.802 22.828 ( -1.883 -1.883 -0.945) 2.826 22.990 ( 0.611 0.611 0.344) 0.930 23.064 ( -1.222 -1.222 -3.020) 3.479 65.277 ( 0.536 0.536 0.083) 0.762 65.280 ( 0.485 0.485 -0.050) 0.687 65.346 ( -0.184 -0.184 0.042) 0.264 65.347 ( -0.203 -0.203 -0.017) 0.288 65.360 ( -0.420 -0.420 -0.022) 0.594 65.360 ( -0.311 -0.311 -0.014) 0.441 65.366 ( -0.154 -0.154 -0.001) 0.218 65.369 ( -0.310 -0.310 -0.169) 0.470 ======================= Grid point 115 (29/40) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 7.416 4.991 1.966) 9.152 1.053 ( -2.118 5.516 -1.694) 6.147 1.216 ( 8.341 0.517 -1.854) 8.560 1.370 ( -5.013 3.628 -5.579) 8.331 1.503 ( 0.389 -1.877 -0.319) 1.943 1.511 ( 0.221 -0.715 -0.845) 1.128 1.759 ( 1.959 -0.232 -0.074) 1.974 1.819 ( -4.081 -0.988 -2.730) 5.009 2.193 ( 0.775 -0.554 6.998) 7.062 2.228 ( -1.919 -0.711 7.448) 7.724 2.272 ( 3.024 -1.591 5.408) 6.397 2.347 ( -3.957 -1.441 4.028) 5.827 3.844 ( 0.210 0.924 -2.226) 2.419 3.850 ( -0.178 1.251 -2.173) 2.514 3.891 ( 1.133 -0.136 -1.013) 1.526 3.921 ( -1.850 0.753 -0.548) 2.071 3.996 ( 2.306 -1.450 -2.272) 3.547 4.041 ( -2.328 -1.289 -2.692) 3.785 4.251 ( 0.039 -1.877 3.767) 4.208 4.258 ( -0.497 -1.585 4.172) 4.491 4.416 ( 0.198 0.609 -4.331) 4.378 4.420 ( -0.126 0.522 -3.870) 3.907 5.517 ( 0.302 0.401 -0.118) 0.515 5.524 ( -0.367 0.179 -0.462) 0.616 5.591 ( 0.502 0.647 0.229) 0.851 5.599 ( 0.023 0.363 0.485) 0.606 5.618 ( 0.326 -0.648 0.370) 0.814 5.631 ( -0.734 -1.089 0.201) 1.328 7.476 ( 0.274 0.986 0.893) 1.358 7.484 ( -0.316 0.797 0.814) 1.182 7.549 ( 1.127 -1.470 2.431) 3.056 7.580 ( -1.802 -1.068 1.601) 2.636 7.631 ( 1.228 0.420 -1.206) 1.772 7.649 ( -0.581 0.259 -1.514) 1.642 10.746 ( 1.109 0.106 0.621) 1.275 10.771 ( -1.497 -0.652 -0.565) 1.728 11.032 ( 0.383 0.387 -0.096) 0.552 11.037 ( -0.195 0.183 -0.354) 0.444 12.034 ( 0.322 -0.259 0.860) 0.954 12.041 ( -0.385 -0.329 0.807) 0.953 12.069 ( 0.865 -0.168 0.265) 0.920 12.089 ( -1.174 -0.580 0.435) 1.380 12.132 ( 1.120 0.997 -2.855) 3.225 12.146 ( -0.336 0.616 -2.937) 3.020 13.936 ( 0.269 0.153 0.132) 0.336 13.942 ( -0.307 -0.010 -0.102) 0.324 14.082 ( 0.488 0.138 0.869) 1.006 14.093 ( -0.663 -0.148 0.941) 1.161 14.111 ( 0.598 -0.011 -0.116) 0.609 14.120 ( -0.364 -0.204 -0.016) 0.418 15.034 ( 0.335 -0.744 -0.226) 0.847 15.050 ( -1.351 -1.256 -0.944) 2.072 15.222 ( 0.889 0.725 -0.618) 1.303 15.236 ( -0.535 0.270 -1.320) 1.449 15.697 ( 1.071 2.390 1.259) 2.906 15.706 ( 0.530 2.616 1.337) 2.985 15.861 ( 2.038 2.324 3.841) 4.930 15.924 ( -4.449 3.260 2.282) 5.969 16.089 ( 3.568 -4.297 0.067) 5.586 16.139 ( -1.936 -3.913 -1.135) 4.511 19.806 ( 0.607 0.380 -0.917) 1.164 19.819 ( -0.737 0.192 -0.908) 1.185 19.839 ( 0.726 0.299 -2.054) 2.199 19.850 ( -0.372 0.067 -1.883) 1.921 19.931 ( 0.113 -0.312 0.628) 0.710 19.938 ( -0.524 -0.438 0.305) 0.748 21.812 ( 0.128 -0.324 2.343) 2.368 21.820 ( -0.682 -0.804 2.156) 2.400 22.002 ( 1.135 2.169 3.699) 4.436 22.025 ( -1.283 1.624 3.603) 4.155 22.185 ( 2.825 0.532 -1.936) 3.466 22.213 ( -0.046 -0.345 -2.967) 2.987 22.786 ( -0.308 -0.625 -1.128) 1.326 22.797 ( -1.356 -1.350 -1.233) 2.276 23.009 ( 1.378 0.315 -0.915) 1.684 23.038 ( -1.544 -0.361 -2.185) 2.699 65.287 ( 0.378 0.552 0.029) 0.670 65.288 ( 0.266 0.524 -0.027) 0.588 65.340 ( -0.134 0.025 -0.018) 0.137 65.344 ( -0.406 -0.093 0.035) 0.418 65.352 ( 0.018 -0.494 -0.087) 0.502 65.356 ( -0.275 -0.608 -0.036) 0.668 65.364 ( -0.002 -0.245 -0.005) 0.245 65.365 ( -0.102 -0.331 -0.018) 0.346 ======================= Grid point 122 (30/40) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 6.146 6.146 4.395) 9.740 1.142 ( -0.167 -0.167 1.774) 1.790 1.240 ( 5.417 5.417 3.719) 8.516 1.374 ( -5.881 -5.881 6.269) 10.415 1.464 ( 1.554 1.554 -11.053) 11.270 1.501 ( -1.459 -1.459 -6.224) 6.557 1.783 ( 2.176 2.176 -2.455) 3.936 1.811 ( -0.506 -0.506 -3.350) 3.426 2.180 ( -0.160 -0.160 8.551) 8.554 2.200 ( -2.047 -2.047 8.997) 9.452 2.270 ( 1.532 1.532 3.513) 4.127 2.310 ( -2.336 -2.336 3.295) 4.666 3.862 ( 1.027 1.027 -0.750) 1.635 3.879 ( 0.891 0.891 -1.723) 2.135 3.882 ( 0.019 0.019 0.485) 0.486 3.913 ( -1.476 -1.476 0.501) 2.146 3.994 ( 1.166 1.166 -4.633) 4.918 4.019 ( -1.201 -1.201 -4.196) 4.526 4.226 ( -0.521 -0.521 4.567) 4.626 4.233 ( -1.093 -1.093 4.674) 4.923 4.421 ( 0.075 0.075 -5.310) 5.311 4.423 ( -0.096 -0.096 -4.951) 4.953 5.526 ( 0.374 0.374 -0.229) 0.576 5.528 ( 0.143 0.143 -0.359) 0.412 5.602 ( 0.256 0.256 0.299) 0.470 5.602 ( 0.267 0.267 0.315) 0.491 5.609 ( -0.391 -0.391 0.362) 0.661 5.612 ( -0.716 -0.716 0.312) 1.059 7.494 ( 1.076 1.076 1.746) 2.316 7.509 ( 0.835 0.835 0.744) 1.395 7.525 ( -0.336 -0.336 3.195) 3.230 7.552 ( -1.786 -1.786 2.069) 3.265 7.640 ( 0.492 0.492 -2.346) 2.447 7.648 ( -0.282 -0.282 -2.289) 2.324 10.750 ( 0.341 0.341 0.156) 0.507 10.759 ( -0.581 -0.581 -0.267) 0.865 11.038 ( 0.220 0.220 -0.137) 0.340 11.039 ( 0.034 0.034 -0.222) 0.227 12.032 ( 0.079 0.079 1.457) 1.461 12.036 ( -0.246 -0.246 1.531) 1.570 12.070 ( 0.256 0.256 0.488) 0.608 12.078 ( -0.561 -0.561 0.623) 1.008 12.147 ( 0.609 0.609 -3.773) 3.870 12.153 ( 0.071 0.071 -3.790) 3.792 13.940 ( 0.164 0.164 0.152) 0.278 13.942 ( -0.044 -0.044 0.066) 0.091 14.084 ( 0.159 0.159 1.030) 1.054 14.089 ( -0.277 -0.277 1.051) 1.122 14.112 ( 0.177 0.177 -0.247) 0.352 14.116 ( -0.202 -0.202 -0.216) 0.358 15.024 ( -0.202 -0.202 -0.163) 0.329 15.029 ( -0.781 -0.781 -0.399) 1.175 15.235 ( 0.548 0.548 -1.670) 1.841 15.240 ( 0.062 0.062 -1.918) 1.920 15.746 ( 2.572 2.572 2.480) 4.402 15.759 ( 1.959 1.959 2.203) 3.540 15.881 ( 0.674 0.674 5.078) 5.167 15.926 ( -3.132 -3.132 5.099) 6.754 16.053 ( 0.840 0.840 -3.242) 3.453 16.082 ( -2.103 -2.103 -2.763) 4.060 19.813 ( 0.404 0.404 -0.729) 0.926 19.819 ( -0.178 -0.178 -0.742) 0.784 19.846 ( 0.370 0.370 -2.276) 2.336 19.851 ( -0.061 -0.061 -2.200) 2.202 19.927 ( -0.099 -0.099 0.699) 0.713 19.929 ( -0.364 -0.364 0.552) 0.755 21.806 ( -0.205 -0.205 2.000) 2.021 21.807 ( -0.421 -0.421 1.932) 2.022 22.027 ( 0.707 0.707 4.978) 5.078 22.036 ( -0.216 -0.216 4.976) 4.985 22.209 ( 1.365 1.365 -3.300) 3.823 22.218 ( 0.336 0.336 -3.622) 3.653 22.773 ( -0.438 -0.438 -1.065) 1.232 22.776 ( -0.742 -0.742 -1.096) 1.517 23.018 ( 0.578 0.578 -1.524) 1.729 23.029 ( -0.553 -0.553 -2.029) 2.175 65.297 ( 0.408 0.408 -0.025) 0.577 65.297 ( 0.356 0.356 -0.057) 0.507 65.341 ( -0.073 -0.073 0.007) 0.104 65.341 ( -0.092 -0.092 -0.007) 0.131 65.344 ( -0.347 -0.347 -0.003) 0.490 65.344 ( -0.389 -0.389 -0.038) 0.551 65.361 ( -0.087 -0.087 0.005) 0.123 65.361 ( -0.076 -0.076 0.008) 0.107 ======================= Grid point 147 (31/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 0.000) 0.000 0.600 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 -16.745) 16.745 1.178 ( 0.000 0.000 16.745) 16.745 1.210 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 -10.464) 10.464 2.117 ( 0.000 0.000 10.464) 10.464 2.315 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 -5.149) 5.149 4.027 ( 0.000 0.000 5.149) 5.149 4.276 ( 0.000 0.000 -3.562) 3.562 4.276 ( 0.000 0.000 3.562) 3.562 4.373 ( 0.000 0.000 -0.440) 0.440 4.373 ( 0.000 0.000 0.440) 0.440 5.546 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 -3.385) 3.385 5.632 ( 0.000 0.000 3.385) 3.385 7.544 ( 0.000 0.000 0.000) 0.000 7.544 ( 0.000 0.000 0.000) 0.000 7.558 ( 0.000 0.000 -3.034) 3.034 7.558 ( 0.000 0.000 3.034) 3.034 7.597 ( 0.000 0.000 0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 10.800 ( 0.000 0.000 -4.989) 4.989 10.800 ( 0.000 0.000 4.989) 4.989 11.022 ( 0.000 0.000 -1.473) 1.473 11.022 ( 0.000 0.000 1.473) 1.473 12.018 ( 0.000 0.000 0.000) 0.000 12.018 ( 0.000 0.000 0.000) 0.000 12.047 ( 0.000 0.000 0.000) 0.000 12.047 ( 0.000 0.000 0.000) 0.000 12.130 ( 0.000 0.000 -0.741) 0.741 12.130 ( 0.000 0.000 0.741) 0.741 13.947 ( 0.000 0.000 -1.242) 1.242 13.947 ( 0.000 0.000 1.242) 1.242 14.058 ( 0.000 0.000 0.000) 0.000 14.058 ( 0.000 0.000 0.000) 0.000 14.136 ( 0.000 0.000 0.000) 0.000 14.136 ( 0.000 0.000 0.000) 0.000 15.084 ( 0.000 0.000 -3.194) 3.194 15.084 ( 0.000 0.000 3.194) 3.194 15.257 ( 0.000 0.000 -3.307) 3.307 15.257 ( 0.000 0.000 3.307) 3.307 15.772 ( 0.000 0.000 0.000) 0.000 15.772 ( 0.000 0.000 0.000) 0.000 15.814 ( 0.000 0.000 0.000) 0.000 15.814 ( 0.000 0.000 0.000) 0.000 16.073 ( 0.000 0.000 -6.232) 6.232 16.073 ( 0.000 0.000 6.232) 6.232 19.776 ( 0.000 0.000 0.000) 0.000 19.776 ( 0.000 0.000 0.000) 0.000 19.840 ( 0.000 0.000 0.000) 0.000 19.840 ( 0.000 0.000 0.000) 0.000 19.967 ( 0.000 0.000 -1.002) 1.002 19.967 ( 0.000 0.000 1.002) 1.002 21.840 ( 0.000 0.000 0.000) 0.000 21.840 ( 0.000 0.000 0.000) 0.000 21.988 ( 0.000 0.000 -4.729) 4.729 21.988 ( 0.000 0.000 4.729) 4.729 22.020 ( 0.000 0.000 0.000) 0.000 22.020 ( 0.000 0.000 0.000) 0.000 22.935 ( 0.000 0.000 -0.364) 0.364 22.935 ( 0.000 0.000 0.364) 0.364 23.073 ( 0.000 0.000 -3.814) 3.814 23.073 ( 0.000 0.000 3.814) 3.814 65.257 ( 0.000 0.000 -0.129) 0.129 65.257 ( 0.000 0.000 0.129) 0.129 65.357 ( 0.000 0.000 0.000) 0.000 65.357 ( 0.000 0.000 0.000) 0.000 65.374 ( 0.000 0.000 0.000) 0.000 65.374 ( 0.000 0.000 0.000) 0.000 65.374 ( 0.000 0.000 -0.063) 0.063 65.374 ( 0.000 0.000 0.063) 0.063 ======================= Grid point 149 (32/40) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 0.454 0.000 0.000) 0.454 0.692 ( 8.976 0.000 0.000) 8.976 1.079 ( -5.677 0.000 0.000) 5.677 1.233 ( 2.166 0.000 0.000) 2.166 1.287 ( 9.485 0.000 -0.000) 9.485 1.324 ( 7.354 0.000 0.000) 7.354 2.051 ( -6.279 0.000 0.000) 6.279 2.055 ( -5.638 0.000 -0.000) 5.638 2.308 ( -0.905 0.000 0.000) 0.905 2.336 ( 1.535 0.000 0.000) 1.535 2.396 ( -2.526 0.000 0.000) 2.526 2.433 ( 0.748 0.000 0.000) 0.748 3.848 ( -1.338 0.000 0.000) 1.338 3.859 ( -0.417 0.000 0.000) 0.417 3.891 ( -1.881 0.000 0.000) 1.881 3.901 ( -0.963 0.000 0.000) 0.963 4.032 ( 0.452 0.000 -0.000) 0.452 4.043 ( 1.426 0.000 0.000) 1.426 4.279 ( 0.378 0.000 0.000) 0.378 4.287 ( 1.123 0.000 -0.000) 1.123 4.371 ( -0.142 0.000 0.000) 0.142 4.372 ( -0.048 0.000 -0.000) 0.048 5.543 ( -0.429 0.000 0.000) 0.429 5.546 ( -1.108 0.000 -0.000) 1.108 5.557 ( 1.045 0.000 0.000) 1.045 5.566 ( 0.758 0.000 0.000) 0.758 5.631 ( -0.107 0.000 -0.000) 0.107 5.634 ( 0.257 0.000 0.000) 0.257 7.505 ( -2.302 0.000 0.000) 2.302 7.543 ( -1.482 0.000 0.000) 1.482 7.556 ( 1.117 0.000 0.000) 1.117 7.594 ( 1.911 0.000 -0.000) 1.911 7.598 ( 0.183 0.000 0.000) 0.183 7.606 ( 0.815 0.000 0.000) 0.815 10.793 ( -0.638 0.000 0.000) 0.638 10.794 ( -0.586 0.000 -0.000) 0.586 11.021 ( -0.101 0.000 0.000) 0.101 11.023 ( 0.125 0.000 -0.000) 0.125 12.024 ( 0.485 0.000 0.000) 0.485 12.033 ( 1.405 0.000 0.000) 1.405 12.041 ( -0.477 0.000 0.000) 0.477 12.050 ( 0.349 0.000 0.000) 0.349 12.128 ( -0.206 0.000 0.000) 0.206 12.132 ( 0.141 0.000 0.000) 0.141 13.943 ( -0.386 0.000 0.000) 0.386 13.946 ( -0.131 0.000 -0.000) 0.131 14.060 ( 0.254 0.000 0.000) 0.254 14.070 ( 1.134 0.000 0.000) 1.134 14.131 ( -0.530 0.000 0.000) 0.530 14.137 ( 0.045 0.000 0.000) 0.045 15.080 ( -0.446 0.000 -2.897) 2.931 15.080 ( -0.446 0.000 2.897) 2.931 15.242 ( -1.252 0.000 -0.000) 1.252 15.253 ( -0.415 0.000 0.000) 0.415 15.724 ( -3.844 0.000 0.000) 3.844 15.775 ( 0.256 0.000 0.000) 0.256 15.791 ( -2.413 0.000 0.000) 2.413 15.817 ( 0.063 0.000 0.000) 0.063 16.101 ( 2.855 0.000 0.000) 2.855 16.131 ( 4.721 0.000 -0.000) 4.721 19.774 ( -0.175 0.000 0.000) 0.175 19.785 ( 0.887 0.000 0.000) 0.887 19.835 ( -0.541 0.000 0.000) 0.541 19.841 ( 0.072 0.000 0.000) 0.072 19.962 ( -0.481 0.000 -0.000) 0.481 19.963 ( -0.399 0.000 0.000) 0.399 21.833 ( -0.491 0.000 0.000) 0.491 21.859 ( 1.770 0.000 0.000) 1.770 21.960 ( -2.041 0.000 0.000) 2.041 22.015 ( -0.576 0.000 -0.000) 0.576 22.034 ( 4.489 0.000 0.000) 4.489 22.068 ( 4.043 0.000 -0.000) 4.043 22.898 ( -3.537 0.000 0.000) 3.537 22.923 ( -1.405 0.000 0.000) 1.405 23.048 ( -2.237 0.000 0.000) 2.237 23.065 ( -0.741 0.000 0.000) 0.741 65.260 ( 0.311 0.000 -0.000) 0.311 65.260 ( 0.335 0.000 0.000) 0.335 65.354 ( -0.352 0.000 0.000) 0.352 65.358 ( 0.028 0.000 0.000) 0.028 65.369 ( -0.382 0.000 0.000) 0.382 65.372 ( -0.204 0.000 0.000) 0.204 65.374 ( -0.026 0.000 0.000) 0.026 65.376 ( 0.060 0.000 0.000) 0.060 ======================= Grid point 151 (33/40) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 7.343 0.000 0.000) 7.343 0.899 ( 12.198 0.000 0.000) 12.198 0.983 ( -4.415 0.000 0.000) 4.415 1.270 ( 1.093 0.000 0.000) 1.093 1.462 ( 6.903 0.000 -0.000) 6.903 1.463 ( 8.080 0.000 0.000) 8.080 1.915 ( -7.255 0.000 0.000) 7.255 1.934 ( -6.723 0.000 -0.000) 6.723 2.281 ( -1.777 0.000 0.000) 1.777 2.336 ( -3.625 0.000 0.000) 3.625 2.360 ( 1.024 0.000 0.000) 1.024 2.436 ( -0.564 0.000 0.000) 0.564 3.822 ( -1.217 0.000 0.000) 1.217 3.847 ( -0.682 0.000 0.000) 0.682 3.851 ( -2.136 0.000 0.000) 2.136 3.878 ( -1.392 0.000 0.000) 1.392 4.042 ( 0.640 0.000 -0.000) 0.640 4.068 ( 0.956 0.000 0.000) 0.956 4.290 ( 0.870 0.000 0.000) 0.870 4.311 ( 1.155 0.000 -0.000) 1.155 4.370 ( 0.074 0.000 0.000) 0.074 4.372 ( -0.024 0.000 0.000) 0.024 5.523 ( -1.127 0.000 0.000) 1.127 5.530 ( -0.858 0.000 0.000) 0.858 5.579 ( 1.105 0.000 0.000) 1.105 5.580 ( 0.657 0.000 0.000) 0.657 5.631 ( 0.211 0.000 0.000) 0.211 5.642 ( 0.481 0.000 -0.000) 0.481 7.469 ( -1.423 0.000 0.000) 1.423 7.508 ( -2.101 0.000 0.000) 2.101 7.581 ( 1.414 0.000 0.000) 1.414 7.605 ( 0.505 0.000 0.000) 0.505 7.621 ( 0.590 0.000 -0.000) 0.590 7.621 ( 0.991 0.000 0.000) 0.991 10.779 ( -0.790 0.000 0.000) 0.790 10.780 ( -0.763 0.000 -0.000) 0.763 11.020 ( 0.036 0.000 0.000) 0.036 11.025 ( 0.060 0.000 -0.000) 0.060 12.033 ( 0.403 0.000 0.000) 0.403 12.034 ( -0.235 0.000 0.000) 0.235 12.061 ( 0.804 0.000 0.000) 0.804 12.065 ( 1.852 0.000 0.000) 1.852 12.120 ( -0.648 0.000 0.000) 0.648 12.132 ( -0.208 0.000 0.000) 0.208 13.936 ( -0.253 0.000 0.000) 0.253 13.942 ( -0.246 0.000 0.000) 0.246 14.068 ( 0.573 0.000 0.000) 0.573 14.094 ( 1.378 0.000 0.000) 1.378 14.117 ( -0.889 0.000 0.000) 0.889 14.137 ( -0.103 0.000 0.000) 0.103 15.067 ( -0.894 0.000 0.000) 0.894 15.068 ( -0.850 0.000 -0.000) 0.850 15.225 ( -0.430 0.000 0.000) 0.430 15.244 ( -0.480 0.000 0.000) 0.480 15.664 ( -2.100 0.000 0.000) 2.100 15.733 ( -3.428 0.000 0.000) 3.428 15.782 ( 0.438 0.000 0.000) 0.438 15.812 ( -0.488 0.000 0.000) 0.488 16.168 ( 3.841 0.000 0.000) 3.841 16.211 ( 3.307 0.000 -0.000) 3.307 19.772 ( -0.009 0.000 0.000) 0.009 19.805 ( 1.138 0.000 0.000) 1.138 19.819 ( -1.187 0.000 0.000) 1.187 19.841 ( -0.100 0.000 0.000) 0.100 19.952 ( -0.571 0.000 -0.000) 0.571 19.954 ( -0.529 0.000 0.000) 0.529 21.830 ( 0.257 0.000 0.000) 0.257 21.897 ( 2.107 0.000 0.000) 2.107 21.918 ( -2.337 0.000 0.000) 2.337 21.997 ( -1.259 0.000 0.000) 1.259 22.135 ( 5.670 0.000 0.000) 5.670 22.156 ( 4.895 0.000 -0.000) 4.895 22.823 ( -3.844 0.000 0.000) 3.844 22.874 ( -3.846 0.000 0.000) 3.846 23.013 ( -0.972 0.000 0.000) 0.972 23.048 ( -1.082 0.000 0.000) 1.082 65.268 ( 0.498 0.000 -0.000) 0.498 65.269 ( 0.540 0.000 0.000) 0.540 65.346 ( -0.471 0.000 0.000) 0.471 65.358 ( 0.060 0.000 0.000) 0.060 65.359 ( -0.686 0.000 -0.000) 0.686 65.367 ( -0.249 0.000 0.000) 0.249 65.374 ( 0.007 0.000 0.000) 0.007 65.377 ( -0.035 0.000 0.000) 0.035 ======================= Grid point 153 (34/40) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 7.054 0.000 0.000) 7.054 0.909 ( -4.005 0.000 0.000) 4.005 1.116 ( 10.026 0.000 0.000) 10.026 1.249 ( -3.883 0.000 0.000) 3.883 1.561 ( 3.099 0.000 -0.000) 3.099 1.566 ( 2.686 0.000 0.000) 2.686 1.812 ( -2.857 0.000 0.000) 2.857 1.826 ( -4.022 0.000 -0.000) 4.022 2.256 ( -0.384 0.000 0.000) 0.384 2.275 ( -2.397 0.000 0.000) 2.397 2.382 ( 1.510 0.000 0.000) 1.510 2.414 ( -1.629 0.000 0.000) 1.629 3.809 ( -0.117 0.000 0.000) 0.117 3.818 ( -1.171 0.000 0.000) 1.171 3.840 ( 0.069 0.000 0.000) 0.069 3.852 ( -1.165 0.000 0.000) 1.165 4.057 ( 0.947 0.000 0.000) 0.947 4.073 ( -0.455 0.000 0.000) 0.455 4.310 ( 1.077 0.000 0.000) 1.077 4.323 ( -0.042 0.000 -0.000) 0.042 4.371 ( 0.029 0.000 -0.000) 0.029 4.372 ( 0.042 0.000 0.000) 0.042 5.509 ( -0.221 0.000 0.000) 0.221 5.514 ( -0.667 0.000 0.000) 0.667 5.589 ( 0.360 0.000 0.000) 0.360 5.592 ( 0.193 0.000 0.000) 0.193 5.639 ( 0.586 0.000 0.000) 0.586 5.647 ( -0.070 0.000 0.000) 0.070 7.456 ( 0.099 0.000 0.000) 0.099 7.472 ( -1.547 0.000 0.000) 1.547 7.604 ( 0.995 0.000 0.000) 0.995 7.613 ( 0.151 0.000 0.000) 0.151 7.627 ( 0.197 0.000 -0.000) 0.197 7.630 ( 0.009 0.000 0.000) 0.009 10.768 ( -0.306 0.000 0.000) 0.306 10.769 ( -0.390 0.000 -0.000) 0.390 11.022 ( 0.169 0.000 0.000) 0.169 11.025 ( -0.112 0.000 -0.000) 0.112 12.033 ( 0.157 0.000 0.000) 0.157 12.036 ( -0.043 0.000 0.000) 0.043 12.079 ( 1.150 0.000 0.000) 1.150 12.095 ( 0.730 0.000 0.000) 0.730 12.106 ( -0.307 0.000 0.000) 0.307 12.122 ( -0.847 0.000 0.000) 0.847 13.934 ( 0.054 0.000 0.000) 0.054 13.938 ( -0.246 0.000 0.000) 0.246 14.081 ( 0.864 0.000 0.000) 0.864 14.099 ( -1.000 0.000 0.000) 1.000 14.117 ( 1.008 0.000 0.000) 1.008 14.131 ( -0.486 0.000 0.000) 0.486 15.053 ( -0.441 0.000 0.000) 0.441 15.054 ( -0.489 0.000 -0.000) 0.489 15.225 ( 0.392 0.000 0.000) 0.392 15.235 ( -0.529 0.000 0.000) 0.529 15.648 ( 0.367 0.000 0.000) 0.367 15.675 ( -2.414 0.000 0.000) 2.414 15.791 ( 0.538 0.000 0.000) 0.538 15.802 ( -0.608 0.000 0.000) 0.608 16.229 ( 2.277 0.000 0.000) 2.277 16.247 ( 0.444 0.000 -0.000) 0.444 19.777 ( 0.604 0.000 0.000) 0.604 19.795 ( -1.236 0.000 0.000) 1.236 19.825 ( 0.864 0.000 0.000) 0.864 19.837 ( -0.414 0.000 0.000) 0.414 19.944 ( -0.186 0.000 -0.000) 0.186 19.945 ( -0.318 0.000 0.000) 0.318 21.844 ( 1.265 0.000 0.000) 1.265 21.876 ( -2.064 0.000 0.000) 2.064 21.935 ( 1.932 0.000 0.000) 1.932 21.969 ( -1.699 0.000 0.000) 1.699 22.222 ( 2.923 0.000 0.000) 2.923 22.229 ( 2.212 0.000 -0.000) 2.212 22.775 ( -0.821 0.000 0.000) 0.821 22.800 ( -3.226 0.000 0.000) 3.226 23.011 ( 0.501 0.000 0.000) 0.501 23.027 ( -1.075 0.000 0.000) 1.075 65.276 ( 0.341 0.000 0.000) 0.341 65.277 ( 0.274 0.000 0.000) 0.274 65.340 ( -0.061 0.000 0.000) 0.061 65.345 ( -0.624 0.000 0.000) 0.624 65.360 ( 0.120 0.000 0.000) 0.120 65.363 ( -0.198 0.000 0.000) 0.198 65.374 ( 0.056 0.000 0.000) 0.056 65.376 ( -0.070 0.000 0.000) 0.070 ======================= Grid point 163 (35/40) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 3.809 3.809 -0.013) 5.386 0.663 ( 3.809 3.809 0.013) 5.386 1.155 ( 0.317 0.317 -0.005) 0.448 1.155 ( 0.317 0.317 0.005) 0.448 1.376 ( 5.682 5.682 -8.528) 11.717 1.376 ( 5.682 5.682 8.528) 11.717 2.005 ( -4.771 -4.771 -7.298) 9.939 2.005 ( -4.771 -4.771 7.298) 9.939 2.299 ( -1.543 -1.543 -2.973) 3.688 2.299 ( -1.543 -1.543 2.973) 3.688 2.429 ( 0.492 0.492 -2.391) 2.490 2.429 ( 0.492 0.492 2.391) 2.490 3.844 ( -0.930 -0.930 -0.449) 1.389 3.844 ( -0.930 -0.930 0.449) 1.389 3.891 ( -0.533 -0.533 -1.239) 1.451 3.891 ( -0.533 -0.533 1.239) 1.451 4.039 ( 0.138 0.138 -4.179) 4.184 4.039 ( 0.138 0.138 4.179) 4.184 4.291 ( 0.788 0.788 -2.860) 3.070 4.291 ( 0.788 0.788 2.860) 3.070 4.370 ( -0.166 -0.166 -0.753) 0.789 4.370 ( -0.166 -0.166 0.753) 0.789 5.543 ( -0.518 -0.518 -0.567) 0.927 5.543 ( -0.518 -0.518 0.567) 0.927 5.562 ( 0.508 0.508 -0.118) 0.728 5.562 ( 0.508 0.508 0.118) 0.728 5.634 ( 0.162 0.162 -2.233) 2.244 5.634 ( 0.162 0.162 2.233) 2.244 7.508 ( -0.979 -0.979 -0.893) 1.648 7.508 ( -0.979 -0.979 0.893) 1.648 7.583 ( 0.308 0.308 -1.117) 1.199 7.583 ( 0.308 0.308 1.117) 1.199 7.611 ( 0.719 0.719 -0.577) 1.169 7.611 ( 0.719 0.719 0.577) 1.169 10.788 ( -0.549 -0.549 -4.023) 4.097 10.788 ( -0.549 -0.549 4.023) 4.097 11.023 ( 0.069 0.069 -1.123) 1.127 11.023 ( 0.069 0.069 1.123) 1.127 12.035 ( 0.616 0.616 -0.152) 0.885 12.035 ( 0.616 0.616 0.152) 0.885 12.046 ( 0.125 0.125 -0.575) 0.602 12.046 ( 0.125 0.125 0.575) 0.602 12.129 ( -0.112 -0.112 -0.488) 0.513 12.129 ( -0.112 -0.112 0.488) 0.513 13.943 ( -0.163 -0.163 -0.936) 0.964 13.943 ( -0.163 -0.163 0.936) 0.964 14.070 ( 0.536 0.536 -0.305) 0.817 14.070 ( 0.536 0.536 0.305) 0.817 14.132 ( -0.220 -0.220 -0.142) 0.342 14.132 ( -0.220 -0.220 0.142) 0.342 15.076 ( -0.488 -0.488 -2.625) 2.714 15.076 ( -0.488 -0.488 2.625) 2.714 15.239 ( -0.716 -0.716 -2.447) 2.649 15.239 ( -0.716 -0.716 2.447) 2.649 15.708 ( -2.172 -2.172 -1.595) 3.461 15.708 ( -2.172 -2.172 1.595) 3.461 15.846 ( 1.949 1.949 -3.478) 4.438 15.846 ( 1.949 1.949 3.478) 4.438 16.127 ( 1.277 1.277 -4.999) 5.315 16.127 ( 1.277 1.277 4.999) 5.315 19.782 ( 0.249 0.249 -0.245) 0.428 19.782 ( 0.249 0.249 0.245) 0.428 19.837 ( -0.145 -0.145 -0.256) 0.328 19.837 ( -0.145 -0.145 0.256) 0.328 19.959 ( -0.366 -0.366 -0.805) 0.957 19.959 ( -0.366 -0.366 0.805) 0.957 21.848 ( 0.289 0.289 -0.837) 0.932 21.848 ( 0.289 0.289 0.837) 0.932 22.002 ( 1.094 1.094 -3.889) 4.186 22.002 ( 1.094 1.094 3.889) 4.186 22.064 ( 1.596 1.596 -2.874) 3.654 22.064 ( 1.596 1.596 2.874) 3.654 22.890 ( -2.129 -2.129 -0.642) 3.079 22.890 ( -2.129 -2.129 0.642) 3.079 23.045 ( -1.075 -1.075 -3.460) 3.779 23.045 ( -1.075 -1.075 3.460) 3.779 65.263 ( 0.315 0.315 -0.112) 0.460 65.263 ( 0.315 0.315 0.112) 0.460 65.354 ( -0.170 -0.170 -0.010) 0.240 65.354 ( -0.170 -0.170 0.010) 0.240 65.369 ( -0.159 -0.159 -0.033) 0.228 65.369 ( -0.159 -0.159 0.033) 0.228 65.374 ( -0.135 -0.135 -0.126) 0.228 65.374 ( -0.135 -0.135 0.126) 0.228 ======================= Grid point 165 (36/40) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 6.042 6.388 0.000) 8.793 0.855 ( 10.499 -0.847 0.000) 10.533 1.077 ( -2.309 6.249 0.000) 6.662 1.238 ( 2.941 -2.843 0.000) 4.090 1.476 ( 4.901 2.222 -0.000) 5.381 1.498 ( 5.767 2.211 0.000) 6.176 1.889 ( -6.422 -2.591 0.000) 6.925 1.901 ( -6.007 -3.273 -0.000) 6.841 2.255 ( -1.511 -1.071 0.000) 1.852 2.306 ( 0.900 -3.088 0.000) 3.217 2.388 ( -3.063 2.362 0.000) 3.868 2.444 ( -0.476 -0.187 0.000) 0.512 3.817 ( -1.298 -0.457 0.000) 1.377 3.832 ( -0.687 -0.766 0.000) 1.028 3.865 ( -1.376 1.087 0.000) 1.753 3.889 ( -0.253 0.657 -0.000) 0.704 4.033 ( -0.147 -0.858 -0.000) 0.871 4.051 ( 0.401 -1.660 0.000) 1.708 4.299 ( 0.506 0.893 0.000) 1.026 4.316 ( 1.191 0.402 -0.000) 1.258 4.366 ( -0.145 -0.406 0.000) 0.431 4.368 ( -0.044 -0.410 0.000) 0.413 5.522 ( -0.987 0.002 -0.000) 0.987 5.532 ( -0.894 -0.177 0.000) 0.911 5.570 ( 0.745 0.127 0.000) 0.756 5.587 ( 1.298 0.082 0.000) 1.301 5.631 ( -0.191 0.128 0.000) 0.230 5.642 ( 0.377 -0.101 0.000) 0.390 7.474 ( -1.316 0.579 0.000) 1.438 7.502 ( -1.009 -0.661 0.000) 1.206 7.576 ( 0.424 0.069 0.000) 0.430 7.606 ( 1.055 -1.002 0.000) 1.455 7.619 ( 0.297 0.769 0.000) 0.824 7.627 ( 0.463 0.173 0.000) 0.494 10.775 ( -0.714 -0.379 0.000) 0.808 10.776 ( -0.677 -0.425 -0.000) 0.799 11.023 ( 0.072 0.280 0.000) 0.289 11.026 ( 0.145 0.082 -0.000) 0.166 12.036 ( -0.137 0.285 0.000) 0.316 12.043 ( 0.342 0.907 0.000) 0.969 12.054 ( 0.693 -0.398 0.000) 0.799 12.068 ( 1.691 0.139 0.000) 1.697 12.119 ( -0.798 -0.093 0.000) 0.803 12.128 ( -0.221 -0.375 0.000) 0.435 13.937 ( -0.212 0.103 0.000) 0.236 13.941 ( -0.127 -0.107 0.000) 0.166 14.074 ( 0.356 0.642 0.000) 0.734 14.093 ( 1.288 -0.166 0.000) 1.298 14.118 ( -0.880 0.108 0.000) 0.887 14.132 ( -0.058 -0.446 0.000) 0.450 15.062 ( -0.900 -0.524 0.000) 1.042 15.063 ( -0.863 -0.537 -0.000) 1.016 15.223 ( -0.442 -0.157 0.000) 0.469 15.233 ( -0.306 -0.894 0.000) 0.944 15.665 ( -1.062 0.486 0.000) 1.168 15.696 ( -0.469 -1.700 0.000) 1.764 15.840 ( -1.011 4.848 0.000) 4.952 15.872 ( -0.318 4.262 0.000) 4.274 16.148 ( 2.284 -1.896 0.000) 2.968 16.180 ( 2.589 -3.026 -0.000) 3.983 19.778 ( -0.043 0.666 0.000) 0.668 19.800 ( 1.035 -0.384 0.000) 1.104 19.823 ( -1.039 0.324 0.000) 1.088 19.839 ( -0.009 -0.275 0.000) 0.275 19.950 ( -0.501 -0.191 -0.000) 0.537 19.951 ( -0.449 -0.267 0.000) 0.522 21.838 ( -0.166 0.704 0.000) 0.723 21.870 ( 0.581 -1.469 0.000) 1.579 21.973 ( -1.111 4.328 0.000) 4.468 22.028 ( -1.026 2.982 0.000) 3.154 22.115 ( 5.135 -1.824 0.000) 5.449 22.143 ( 4.520 -1.320 -0.000) 4.709 22.821 ( -3.492 -0.260 0.000) 3.502 22.854 ( -2.819 -1.964 0.000) 3.436 23.013 ( -1.094 0.018 0.000) 1.094 23.036 ( -0.679 -1.136 0.000) 1.323 65.271 ( 0.489 0.311 -0.000) 0.579 65.271 ( 0.533 0.288 0.000) 0.606 65.346 ( -0.473 0.017 0.000) 0.473 65.354 ( -0.046 -0.340 0.000) 0.343 65.360 ( -0.564 0.031 0.000) 0.564 65.367 ( -0.261 -0.022 0.000) 0.262 65.370 ( -0.028 -0.377 0.000) 0.378 65.373 ( -0.056 -0.337 0.000) 0.342 ======================= Grid point 167 (37/40) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 6.382 4.534 0.000) 7.828 0.933 ( -2.311 3.180 0.000) 3.931 1.147 ( 8.200 2.694 -0.000) 8.631 1.253 ( -2.083 0.333 0.000) 2.110 1.543 ( 2.085 -1.484 -0.000) 2.559 1.560 ( 0.641 -0.852 0.000) 1.066 1.798 ( -2.436 -1.386 0.000) 2.803 1.808 ( -3.190 -1.636 -0.000) 3.585 2.252 ( 1.281 0.153 0.000) 1.290 2.297 ( -2.831 1.145 0.000) 3.054 2.364 ( 1.861 -1.361 0.000) 2.306 2.413 ( -2.554 -0.620 0.000) 2.628 3.802 ( -0.105 -0.190 0.000) 0.218 3.813 ( -1.122 0.260 0.000) 1.152 3.858 ( 0.716 1.476 0.000) 1.640 3.878 ( -1.003 1.833 0.000) 2.090 4.036 ( 0.519 -2.059 -0.000) 2.124 4.049 ( -0.601 -2.349 0.000) 2.425 4.313 ( 0.965 0.325 0.000) 1.019 4.327 ( -0.190 0.344 0.000) 0.393 4.365 ( 0.073 -0.735 0.000) 0.738 4.367 ( -0.104 -0.606 0.000) 0.615 5.511 ( -0.153 0.181 -0.000) 0.237 5.516 ( -0.643 0.149 0.000) 0.660 5.586 ( 0.879 0.027 0.000) 0.880 5.599 ( -0.265 0.420 0.000) 0.497 5.634 ( 0.579 -0.524 0.000) 0.781 5.644 ( -0.258 -0.357 0.000) 0.440 7.462 ( 0.129 0.766 0.000) 0.776 7.477 ( -1.305 0.564 0.000) 1.422 7.595 ( 1.286 -0.642 0.000) 1.437 7.615 ( -0.694 -0.290 0.000) 0.753 7.623 ( 0.593 -0.359 0.000) 0.693 7.630 ( -0.102 -0.123 0.000) 0.160 10.765 ( -0.278 -0.271 0.000) 0.388 10.766 ( -0.345 -0.290 -0.000) 0.451 11.025 ( 0.149 0.302 0.000) 0.337 11.027 ( -0.043 0.222 -0.000) 0.226 12.038 ( 0.287 0.440 0.000) 0.526 12.044 ( -0.214 0.722 0.000) 0.753 12.074 ( 1.300 -0.490 0.000) 1.389 12.098 ( 0.701 0.158 0.000) 0.718 12.100 ( -0.581 -0.550 -0.000) 0.800 12.119 ( -0.790 -0.308 0.000) 0.848 13.936 ( 0.045 0.136 0.000) 0.144 13.938 ( -0.180 0.065 0.000) 0.192 14.084 ( 0.735 0.312 0.000) 0.799 14.101 ( -0.966 0.151 0.000) 0.978 14.115 ( 0.975 -0.294 0.000) 1.018 14.128 ( -0.451 -0.367 0.000) 0.581 15.048 ( -0.431 -0.511 0.000) 0.669 15.049 ( -0.484 -0.520 -0.000) 0.710 15.222 ( 0.229 -0.282 0.000) 0.363 15.227 ( -0.324 -0.580 0.000) 0.664 15.664 ( 0.736 1.700 0.000) 1.853 15.683 ( -1.020 1.037 0.000) 1.454 15.830 ( 0.255 3.967 0.000) 3.975 15.849 ( -1.566 4.205 0.000) 4.488 16.193 ( 1.980 -3.622 0.000) 4.128 16.210 ( 0.367 -3.797 -0.000) 3.814 19.783 ( 0.556 0.602 0.000) 0.819 19.799 ( -1.100 0.455 0.000) 1.191 19.821 ( 0.916 -0.291 0.000) 0.962 19.835 ( -0.483 -0.199 0.000) 0.523 19.943 ( -0.165 -0.112 -0.000) 0.200 19.944 ( -0.268 -0.148 0.000) 0.307 21.844 ( 0.747 -0.115 0.000) 0.756 21.863 ( -1.071 -1.056 0.000) 1.504 21.973 ( 1.024 3.604 0.000) 3.747 22.000 ( -1.660 3.111 0.000) 3.526 22.199 ( 2.982 -2.202 0.000) 3.707 22.209 ( 1.910 -1.903 -0.000) 2.696 22.777 ( -0.798 0.139 0.000) 0.810 22.797 ( -2.620 -0.413 0.000) 2.653 23.008 ( 0.379 -0.223 0.000) 0.439 23.021 ( -0.847 -0.557 0.000) 1.014 65.279 ( 0.336 0.298 0.000) 0.449 65.280 ( 0.277 0.287 0.000) 0.399 65.340 ( -0.072 0.001 0.000) 0.072 65.345 ( -0.605 -0.032 0.000) 0.606 65.358 ( 0.153 -0.227 0.000) 0.273 65.362 ( -0.262 -0.140 0.000) 0.297 65.371 ( 0.056 -0.359 0.000) 0.363 65.372 ( -0.072 -0.352 0.000) 0.359 ======================= Grid point 179 (38/40) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 7.837 7.837 -3.398) 11.592 0.895 ( 7.837 7.837 3.398) 11.592 1.185 ( 1.434 1.434 -6.499) 6.808 1.185 ( 1.434 1.434 6.499) 6.808 1.525 ( 1.262 1.262 -3.305) 3.756 1.525 ( 1.262 1.262 3.305) 3.756 1.828 ( -3.776 -3.776 -3.908) 6.618 1.828 ( -3.776 -3.776 3.908) 6.618 2.259 ( 0.035 0.035 -0.585) 0.588 2.259 ( 0.035 0.035 0.585) 0.588 2.411 ( -1.782 -1.782 -3.070) 3.971 2.411 ( -1.782 -1.782 3.070) 3.971 3.818 ( 0.073 0.073 -0.237) 0.258 3.818 ( 0.073 0.073 0.237) 0.258 3.891 ( 0.462 0.462 -2.070) 2.171 3.891 ( 0.462 0.462 2.070) 2.171 4.016 ( -1.400 -1.400 -3.292) 3.842 4.016 ( -1.400 -1.400 3.292) 3.842 4.319 ( 0.455 0.455 -0.792) 1.020 4.319 ( 0.455 0.455 0.792) 1.020 4.357 ( -0.650 -0.650 -1.007) 1.364 4.357 ( -0.650 -0.650 1.007) 1.364 5.522 ( -0.329 -0.329 -0.432) 0.634 5.522 ( -0.329 -0.329 0.432) 0.634 5.587 ( 0.656 0.656 -0.028) 0.929 5.587 ( 0.656 0.656 0.028) 0.929 5.635 ( -0.298 -0.298 -0.807) 0.910 5.635 ( -0.298 -0.298 0.807) 0.910 7.488 ( 0.081 0.081 -0.118) 0.164 7.488 ( 0.081 0.081 0.118) 0.164 7.586 ( 0.017 0.017 -1.487) 1.487 7.586 ( 0.017 0.017 1.487) 1.487 7.626 ( -0.145 -0.145 -1.134) 1.153 7.626 ( -0.145 -0.145 1.134) 1.153 10.766 ( -0.502 -0.502 -1.878) 2.008 10.766 ( -0.502 -0.502 1.878) 2.008 11.029 ( 0.231 0.231 -0.439) 0.547 11.029 ( 0.231 0.231 0.439) 0.547 12.046 ( 0.335 0.335 -0.869) 0.990 12.046 ( 0.335 0.335 0.869) 0.990 12.068 ( 0.589 0.589 -1.725) 1.916 12.068 ( 0.589 0.589 1.725) 1.916 12.117 ( -0.530 -0.530 -0.579) 0.947 12.117 ( -0.530 -0.530 0.579) 0.947 13.939 ( -0.001 -0.001 -0.427) 0.427 13.939 ( -0.001 -0.001 0.427) 0.427 14.090 ( 0.465 0.465 -0.664) 0.934 14.090 ( 0.465 0.465 0.664) 0.934 14.120 ( -0.381 -0.381 -0.509) 0.742 14.120 ( -0.381 -0.381 0.509) 0.742 15.049 ( -0.853 -0.853 -1.244) 1.732 15.049 ( -0.853 -0.853 1.244) 1.732 15.221 ( -0.204 -0.204 -1.009) 1.050 15.221 ( -0.204 -0.204 1.009) 1.050 15.688 ( 1.230 1.230 -0.005) 1.739 15.688 ( 1.230 1.230 0.005) 1.739 15.925 ( 1.938 1.938 -4.223) 5.035 15.925 ( 1.938 1.938 4.223) 5.035 16.118 ( -1.773 -1.773 -3.923) 4.656 16.118 ( -1.773 -1.773 3.923) 4.656 19.795 ( 0.474 0.474 -0.732) 0.993 19.795 ( 0.474 0.474 0.732) 0.993 19.829 ( -0.293 -0.293 -0.609) 0.737 19.829 ( -0.293 -0.293 0.609) 0.737 19.945 ( -0.347 -0.347 -0.416) 0.643 19.945 ( -0.347 -0.347 0.416) 0.643 21.847 ( -0.409 -0.409 -0.635) 0.859 21.847 ( -0.409 -0.409 0.635) 0.859 22.065 ( 2.002 2.002 -4.419) 5.248 22.065 ( 2.002 2.002 4.419) 5.248 22.113 ( 0.916 0.916 -3.989) 4.194 22.113 ( 0.916 0.916 3.989) 4.194 22.809 ( -1.815 -1.815 -0.770) 2.680 22.809 ( -1.815 -1.815 0.770) 2.680 23.013 ( -0.521 -0.521 -2.028) 2.158 23.013 ( -0.521 -0.521 2.028) 2.158 65.279 ( 0.500 0.500 -0.068) 0.710 65.279 ( 0.500 0.500 0.068) 0.710 65.346 ( -0.203 -0.203 -0.011) 0.287 65.346 ( -0.203 -0.203 0.011) 0.287 65.360 ( -0.386 -0.386 -0.001) 0.546 65.360 ( -0.386 -0.386 0.001) 0.546 65.366 ( -0.186 -0.186 -0.048) 0.267 65.366 ( -0.186 -0.186 0.048) 0.267 ======================= Grid point 181 (39/40) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 4.724 10.227 0.000) 11.265 1.041 ( 0.992 7.906 0.000) 7.968 1.200 ( 5.398 2.813 -0.000) 6.087 1.259 ( 1.414 0.209 0.000) 1.430 1.513 ( -0.737 -1.821 0.000) 1.964 1.532 ( -1.615 -2.480 0.000) 2.960 1.769 ( -1.476 -1.239 0.000) 1.927 1.776 ( -1.767 -1.501 -0.000) 2.318 2.263 ( 1.856 0.965 0.000) 2.092 2.299 ( 1.228 -0.792 0.000) 1.461 2.342 ( -2.113 -1.078 0.000) 2.372 2.379 ( -2.802 -2.933 0.000) 4.057 3.816 ( 0.551 1.749 0.000) 1.834 3.831 ( -0.297 1.388 0.000) 1.420 3.886 ( 0.971 1.521 0.000) 1.804 3.908 ( -0.207 1.163 -0.000) 1.181 3.990 ( -0.588 -2.696 -0.000) 2.760 3.997 ( -0.989 -2.839 0.000) 3.006 4.319 ( 0.400 0.168 -0.000) 0.434 4.331 ( -0.216 0.089 0.000) 0.233 4.342 ( -0.211 -1.668 0.000) 1.681 4.348 ( -0.443 -1.315 0.000) 1.388 5.516 ( -0.019 0.370 -0.000) 0.370 5.519 ( -0.214 0.174 0.000) 0.276 5.593 ( 0.681 0.636 0.000) 0.932 5.605 ( 0.038 0.203 0.000) 0.207 5.622 ( -0.007 -0.648 0.000) 0.648 5.632 ( -0.453 -0.901 0.000) 1.008 7.485 ( 0.257 1.582 0.000) 1.603 7.493 ( -0.319 1.091 0.000) 1.137 7.586 ( 0.840 -0.237 0.000) 0.873 7.602 ( 0.248 -0.955 -0.000) 0.987 7.614 ( -0.537 -0.639 -0.000) 0.835 7.621 ( -0.531 -0.841 0.000) 0.995 10.759 ( -0.212 -0.325 0.000) 0.388 10.759 ( -0.233 -0.351 -0.000) 0.422 11.032 ( 0.127 0.351 0.000) 0.373 11.032 ( 0.081 0.289 -0.000) 0.301 12.049 ( 0.439 0.763 0.000) 0.880 12.059 ( -0.351 0.626 0.000) 0.717 12.068 ( 1.142 0.192 0.000) 1.158 12.089 ( 0.146 -0.508 0.000) 0.528 12.098 ( -0.376 -0.120 0.000) 0.394 12.110 ( -0.586 -0.697 -0.000) 0.911 13.939 ( 0.039 0.185 -0.000) 0.189 13.940 ( -0.023 0.106 0.000) 0.108 14.093 ( 0.391 0.555 0.000) 0.679 14.104 ( -0.750 0.200 -0.000) 0.776 14.108 ( 0.742 -0.385 0.000) 0.836 14.118 ( -0.322 -0.643 0.000) 0.719 15.035 ( -0.416 -0.777 0.000) 0.881 15.036 ( -0.434 -0.799 -0.000) 0.910 15.219 ( 0.061 -0.018 -0.000) 0.063 15.220 ( -0.041 -0.165 0.000) 0.170 15.712 ( 1.445 3.323 -0.000) 3.624 15.719 ( 1.005 2.772 0.000) 2.949 15.916 ( -0.536 4.495 0.000) 4.526 15.932 ( -1.668 3.946 0.000) 4.284 16.104 ( 0.843 -5.478 0.000) 5.543 16.115 ( -0.082 -5.824 -0.000) 5.824 19.798 ( 0.419 0.925 0.000) 1.016 19.810 ( -0.595 0.586 0.000) 0.835 19.816 ( 0.663 -0.170 0.000) 0.684 19.829 ( -0.343 -0.474 0.000) 0.585 19.939 ( -0.156 -0.265 -0.000) 0.308 19.940 ( -0.182 -0.302 0.000) 0.353 21.838 ( -0.085 -0.528 0.000) 0.534 21.842 ( -0.456 -1.045 0.000) 1.140 22.055 ( 0.225 4.674 0.000) 4.679 22.073 ( -1.478 4.125 0.000) 4.382 22.154 ( 2.897 -2.168 0.000) 3.619 22.168 ( 1.531 -2.251 0.000) 2.723 22.775 ( -0.819 -0.465 0.000) 0.942 22.782 ( -1.331 -1.109 0.000) 1.733 23.005 ( 0.049 -0.062 0.000) 0.079 23.010 ( -0.304 -0.496 -0.000) 0.581 65.287 ( 0.329 0.529 -0.000) 0.622 65.288 ( 0.304 0.500 0.000) 0.586 65.340 ( -0.130 0.031 0.000) 0.134 65.344 ( -0.464 -0.098 0.000) 0.474 65.351 ( 0.067 -0.472 0.000) 0.477 65.356 ( -0.292 -0.597 0.000) 0.664 65.364 ( 0.010 -0.239 0.000) 0.239 65.365 ( -0.073 -0.312 0.000) 0.320 ======================= Grid point 195 (40/40) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 6.946 6.946 -6.973) 12.046 1.186 ( 6.946 6.946 6.973) 12.046 1.257 ( 1.679 1.679 -9.299) 9.597 1.257 ( 1.679 1.679 9.299) 9.597 1.459 ( -4.201 -4.201 -1.418) 6.108 1.459 ( -4.201 -4.201 1.418) 6.108 1.759 ( -0.144 -0.144 -0.835) 0.859 1.759 ( -0.144 -0.144 0.835) 0.859 2.287 ( 0.822 0.822 -2.184) 2.474 2.287 ( 0.822 0.822 2.184) 2.474 2.318 ( -2.217 -2.217 -2.784) 4.192 2.318 ( -2.217 -2.217 2.784) 4.192 3.858 ( 1.672 1.672 -0.412) 2.400 3.858 ( 1.672 1.672 0.412) 2.400 3.916 ( 0.647 0.647 -3.054) 3.188 3.916 ( 0.647 0.647 3.054) 3.188 3.947 ( -1.910 -1.910 -2.936) 3.989 3.947 ( -1.910 -1.910 2.936) 3.989 4.313 ( -0.889 -0.889 -1.929) 2.302 4.313 ( -0.889 -0.889 1.929) 2.302 4.331 ( -0.133 -0.133 -1.789) 1.799 4.331 ( -0.133 -0.133 1.789) 1.799 5.524 ( 0.257 0.257 -0.051) 0.367 5.524 ( 0.257 0.257 0.051) 0.367 5.605 ( 0.277 0.277 -0.001) 0.392 5.605 ( 0.277 0.277 0.001) 0.392 5.614 ( -0.569 -0.569 -0.094) 0.810 5.614 ( -0.569 -0.569 0.094) 0.810 7.514 ( 1.043 1.043 -0.328) 1.512 7.514 ( 1.043 1.043 0.328) 1.512 7.587 ( 0.010 0.010 -3.082) 3.082 7.587 ( 0.010 0.010 3.082) 3.082 7.599 ( -1.036 -1.036 -2.623) 3.004 7.599 ( -1.036 -1.036 2.623) 3.004 10.754 ( -0.147 -0.147 -0.234) 0.313 10.754 ( -0.147 -0.147 0.234) 0.313 11.037 ( 0.142 0.142 -0.045) 0.206 11.037 ( 0.142 0.142 0.045) 0.206 12.066 ( 0.691 0.691 -1.385) 1.695 12.066 ( 0.691 0.691 1.385) 1.695 12.080 ( 0.104 0.104 -2.994) 2.997 12.080 ( 0.104 0.104 2.994) 2.997 12.093 ( -0.693 -0.693 -1.599) 1.875 12.093 ( -0.693 -0.693 1.599) 1.875 13.942 ( 0.089 0.089 -0.057) 0.138 13.942 ( 0.089 0.089 0.057) 0.138 14.102 ( 0.178 0.178 -0.757) 0.798 14.102 ( 0.178 0.178 0.757) 0.798 14.107 ( -0.258 -0.258 -0.739) 0.824 14.107 ( -0.258 -0.258 0.739) 0.824 15.023 ( -0.385 -0.385 -0.153) 0.566 15.023 ( -0.385 -0.385 0.153) 0.566 15.220 ( 0.054 0.054 -0.116) 0.139 15.220 ( 0.054 0.054 0.116) 0.139 15.777 ( 2.756 2.756 -0.425) 3.921 15.777 ( 2.756 2.756 0.425) 3.921 15.977 ( 0.710 0.710 -4.553) 4.663 15.977 ( 0.710 0.710 4.553) 4.663 16.016 ( -2.891 -2.891 -4.078) 5.774 16.016 ( -2.891 -2.891 4.078) 5.774 19.814 ( 0.385 0.385 -0.888) 1.042 19.814 ( 0.385 0.385 0.888) 1.042 19.819 ( -0.160 -0.160 -0.845) 0.875 19.819 ( -0.160 -0.160 0.845) 0.875 19.935 ( -0.169 -0.169 -0.067) 0.249 19.935 ( -0.169 -0.169 0.067) 0.249 21.828 ( -0.402 -0.402 -0.058) 0.572 21.828 ( -0.402 -0.402 0.058) 0.572 22.127 ( 0.991 0.991 -4.969) 5.163 22.127 ( 0.991 0.991 4.969) 5.163 22.134 ( 0.252 0.252 -4.876) 4.889 22.134 ( 0.252 0.252 4.876) 4.889 22.763 ( -0.636 -0.636 -0.106) 0.906 22.763 ( -0.636 -0.636 0.106) 0.906 23.005 ( -0.026 -0.026 -0.302) 0.305 23.005 ( -0.026 -0.026 0.302) 0.305 65.297 ( 0.363 0.363 -0.014) 0.513 65.297 ( 0.363 0.363 0.014) 0.513 65.341 ( -0.084 -0.084 -0.001) 0.118 65.341 ( -0.084 -0.084 0.001) 0.118 65.344 ( -0.351 -0.351 -0.005) 0.496 65.344 ( -0.351 -0.351 0.005) 0.496 65.361 ( -0.076 -0.076 -0.002) 0.107 65.361 ( -0.076 -0.076 0.002) 0.107 =================== 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 3/24696 10.0 11.250 11.250 2.536 -0.000 0.000 0.000 3/24696 20.0 3.801 3.801 1.133 -0.000 0.000 0.000 3/24696 30.0 2.316 2.316 0.925 -0.000 -0.000 0.000 3/24696 40.0 1.692 1.692 0.791 -0.000 -0.000 0.000 3/24696 50.0 1.343 1.343 0.687 -0.000 -0.000 0.000 3/24696 60.0 1.118 1.118 0.606 -0.000 -0.000 0.000 3/24696 70.0 0.962 0.962 0.542 -0.000 -0.000 0.000 3/24696 80.0 0.846 0.846 0.491 -0.000 -0.000 0.000 3/24696 90.0 0.756 0.756 0.449 -0.000 -0.000 0.000 3/24696 100.0 0.685 0.685 0.415 -0.000 -0.000 0.000 3/24696 110.0 0.627 0.627 0.386 -0.000 -0.000 0.000 3/24696 120.0 0.580 0.580 0.361 -0.000 -0.000 0.000 3/24696 130.0 0.539 0.539 0.340 -0.000 -0.000 0.000 3/24696 140.0 0.505 0.505 0.322 -0.000 -0.000 0.000 3/24696 150.0 0.476 0.476 0.306 -0.000 -0.000 0.000 3/24696 160.0 0.450 0.450 0.292 -0.000 -0.000 0.000 3/24696 170.0 0.427 0.427 0.280 -0.000 -0.000 0.000 3/24696 180.0 0.407 0.407 0.268 -0.000 -0.000 0.000 3/24696 190.0 0.388 0.388 0.258 -0.000 -0.000 0.000 3/24696 200.0 0.372 0.372 0.249 -0.000 -0.000 0.000 3/24696 210.0 0.357 0.357 0.241 -0.000 -0.000 0.000 3/24696 220.0 0.344 0.344 0.233 -0.000 -0.000 0.000 3/24696 230.0 0.331 0.331 0.226 -0.000 -0.000 0.000 3/24696 240.0 0.320 0.320 0.219 -0.000 -0.000 0.000 3/24696 250.0 0.309 0.309 0.213 -0.000 -0.000 0.000 3/24696 260.0 0.299 0.299 0.207 -0.000 -0.000 0.000 3/24696 270.0 0.290 0.290 0.201 -0.000 -0.000 0.000 3/24696 280.0 0.281 0.281 0.196 -0.000 -0.000 0.000 3/24696 290.0 0.273 0.273 0.191 -0.000 -0.000 0.000 3/24696 300.0 0.266 0.266 0.187 -0.000 -0.000 0.000 3/24696 310.0 0.258 0.258 0.182 -0.000 -0.000 0.000 3/24696 320.0 0.252 0.252 0.178 -0.000 -0.000 0.000 3/24696 330.0 0.245 0.245 0.174 -0.000 -0.000 0.000 3/24696 340.0 0.239 0.239 0.170 -0.000 -0.000 0.000 3/24696 350.0 0.233 0.233 0.167 -0.000 -0.000 0.000 3/24696 360.0 0.228 0.228 0.163 -0.000 -0.000 0.000 3/24696 370.0 0.223 0.223 0.160 -0.000 -0.000 0.000 3/24696 380.0 0.218 0.218 0.157 -0.000 -0.000 0.000 3/24696 390.0 0.213 0.213 0.154 -0.000 -0.000 0.000 3/24696 400.0 0.209 0.209 0.151 -0.000 -0.000 0.000 3/24696 410.0 0.204 0.204 0.148 -0.000 -0.000 0.000 3/24696 420.0 0.200 0.200 0.145 -0.000 -0.000 0.000 3/24696 430.0 0.196 0.196 0.143 -0.000 -0.000 0.000 3/24696 440.0 0.192 0.192 0.140 -0.000 -0.000 0.000 3/24696 450.0 0.189 0.189 0.138 -0.000 -0.000 0.000 3/24696 460.0 0.185 0.185 0.135 -0.000 -0.000 0.000 3/24696 470.0 0.182 0.182 0.133 -0.000 -0.000 0.000 3/24696 480.0 0.178 0.178 0.131 -0.000 -0.000 0.000 3/24696 490.0 0.175 0.175 0.129 -0.000 -0.000 0.000 3/24696 500.0 0.172 0.172 0.127 -0.000 -0.000 0.000 3/24696 510.0 0.169 0.169 0.125 -0.000 -0.000 0.000 3/24696 520.0 0.166 0.166 0.123 -0.000 -0.000 0.000 3/24696 530.0 0.164 0.164 0.121 -0.000 -0.000 0.000 3/24696 540.0 0.161 0.161 0.119 -0.000 -0.000 0.000 3/24696 550.0 0.158 0.158 0.117 -0.000 -0.000 0.000 3/24696 560.0 0.156 0.156 0.116 -0.000 -0.000 0.000 3/24696 570.0 0.154 0.154 0.114 -0.000 -0.000 0.000 3/24696 580.0 0.151 0.151 0.112 -0.000 -0.000 0.000 3/24696 590.0 0.149 0.149 0.111 -0.000 -0.000 0.000 3/24696 600.0 0.147 0.147 0.109 -0.000 -0.000 0.000 3/24696 610.0 0.145 0.145 0.108 -0.000 -0.000 0.000 3/24696 620.0 0.143 0.143 0.106 -0.000 -0.000 0.000 3/24696 630.0 0.141 0.141 0.105 -0.000 -0.000 0.000 3/24696 640.0 0.139 0.139 0.104 -0.000 -0.000 0.000 3/24696 650.0 0.137 0.137 0.102 -0.000 -0.000 0.000 3/24696 660.0 0.135 0.135 0.101 -0.000 -0.000 0.000 3/24696 670.0 0.133 0.133 0.100 -0.000 -0.000 0.000 3/24696 680.0 0.131 0.131 0.099 -0.000 -0.000 0.000 3/24696 690.0 0.130 0.130 0.097 -0.000 -0.000 0.000 3/24696 700.0 0.128 0.128 0.096 -0.000 -0.000 0.000 3/24696 710.0 0.126 0.126 0.095 -0.000 -0.000 0.000 3/24696 720.0 0.125 0.125 0.094 -0.000 -0.000 0.000 3/24696 730.0 0.123 0.123 0.093 -0.000 -0.000 0.000 3/24696 740.0 0.122 0.122 0.092 -0.000 -0.000 0.000 3/24696 750.0 0.120 0.120 0.091 -0.000 -0.000 0.000 3/24696 760.0 0.119 0.119 0.090 -0.000 -0.000 0.000 3/24696 770.0 0.117 0.117 0.089 -0.000 -0.000 0.000 3/24696 780.0 0.116 0.116 0.088 -0.000 -0.000 0.000 3/24696 790.0 0.115 0.115 0.087 -0.000 -0.000 0.000 3/24696 800.0 0.113 0.113 0.086 -0.000 -0.000 0.000 3/24696 810.0 0.112 0.112 0.085 -0.000 -0.000 0.000 3/24696 820.0 0.111 0.111 0.084 -0.000 -0.000 0.000 3/24696 830.0 0.110 0.110 0.083 -0.000 -0.000 0.000 3/24696 840.0 0.109 0.109 0.082 -0.000 -0.000 0.000 3/24696 850.0 0.107 0.107 0.081 -0.000 -0.000 0.000 3/24696 860.0 0.106 0.106 0.081 -0.000 -0.000 0.000 3/24696 870.0 0.105 0.105 0.080 -0.000 -0.000 0.000 3/24696 880.0 0.104 0.104 0.079 -0.000 -0.000 0.000 3/24696 890.0 0.103 0.103 0.078 -0.000 -0.000 0.000 3/24696 900.0 0.102 0.102 0.077 -0.000 -0.000 0.000 3/24696 910.0 0.101 0.101 0.077 -0.000 -0.000 0.000 3/24696 920.0 0.100 0.100 0.076 -0.000 -0.000 0.000 3/24696 930.0 0.099 0.099 0.075 -0.000 -0.000 0.000 3/24696 940.0 0.098 0.098 0.075 -0.000 -0.000 0.000 3/24696 950.0 0.097 0.097 0.074 -0.000 -0.000 0.000 3/24696 960.0 0.096 0.096 0.073 -0.000 -0.000 0.000 3/24696 970.0 0.095 0.095 0.072 -0.000 -0.000 0.000 3/24696 980.0 0.094 0.094 0.072 -0.000 -0.000 0.000 3/24696 990.0 0.093 0.093 0.071 -0.000 -0.000 0.000 3/24696 1000.0 0.093 0.093 0.071 -0.000 -0.000 0.000 3/24696 Thermal conductivity related properties were written into "kappa-m776.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:49:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|