----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:16:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.428505535000001 4.428505535000001 13.281744375000001 b 4.428505535000001 -4.428505535000001 13.281744375000001 c 4.428505535000001 4.428505535000001 -13.281744375000001 Atomic positions (fractional): *1 Pr 0.58318399483897 0.08318399483897 0.50000000000000 140.908 *2 Pr 0.37500000000000 0.74377636953117 0.86877636953117 140.908 *3 Pr 0.84249764450671 0.95351154705245 0.37632413645999 140.908 4 Pr 0.16681600516103 0.16681600516103 0.00000000000000 140.908 5 Pr 0.57718741059246 0.46617350804672 0.62367586354001 140.908 6 Pr 0.87500000000000 0.50622363046883 0.13122363046883 140.908 7 Pr 0.04648845294755 0.42281258940754 0.88898609745427 140.908 8 Pr 0.49377636953117 0.62500000000000 0.36877636953117 140.908 9 Pr 0.83318399483897 0.83318399483897 0.00000000000000 140.908 10 Pr 0.25622363046883 0.12500000000000 0.63122363046883 140.908 11 Pr 0.53382649195328 0.15750235549329 0.11101390254573 140.908 12 Pr 0.91681600516103 0.41681600516103 0.50000000000000 140.908 13 Pr 0.70351154705245 0.09249764450671 0.87632413645999 140.908 14 Pr 0.17281258940754 0.29648845294755 0.38898609745427 140.908 15 Pr 0.90750235549329 0.78382649195328 0.61101390254573 140.908 16 Pr 0.21617350804672 0.82718741059246 0.12367586354001 140.908 *17 Se 0.89541308568700 0.14332289441232 0.90342764839162 78.960 *18 Se 0.52765334213015 0.42484697317786 0.74727858711326 78.960 19 Se 0.23989524602070 0.99198543729538 0.09657235160838 78.960 20 Se 0.51010475397930 0.10667710558768 0.25209019127468 78.960 21 Se 0.85458691431300 0.25801456270462 0.74790980872532 78.960 22 Se 0.67756838606460 0.78037475501690 0.25272141288674 78.960 *23 Se 0.56305947751866 0.81544969558116 0.90894822493898 78.960 24 Se 0.07243161393540 0.82515302682214 0.60280636895230 78.960 25 Se 0.18455030441884 0.09349852935782 0.74760978193749 78.960 26 Se 0.90650147064218 0.65411125257968 0.09105177506102 78.960 27 Se 0.22234665786985 0.46962524498310 0.39719363104770 78.960 28 Se 0.17484697317786 0.77765334213015 0.24727858711326 78.960 29 Se 0.53037475501690 0.92756838606460 0.75272141288674 78.960 30 Se 0.34588874742032 0.43694052248134 0.25239021806251 78.960 31 Se 0.21962524498310 0.47234665786985 0.89719363104770 78.960 32 Se 0.74198543729538 0.48989524602070 0.59657235160838 78.960 33 Se 0.85667710558768 0.76010475397930 0.75209019127468 78.960 34 Se 0.57515302682214 0.32243161393540 0.10280636895230 78.960 35 Se 0.89332289441232 0.14541308568700 0.40342764839162 78.960 36 Se 0.84349852935782 0.43455030441884 0.24760978193749 78.960 37 Se 0.18694052248134 0.59588874742032 0.75239021806250 78.960 38 Se 0.00801456270462 0.10458691431300 0.24790980872532 78.960 39 Se 0.40411125257968 0.15650147064218 0.59105177506102 78.960 40 Se 0.56544969558116 0.81305947751866 0.40894822493898 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.857011070000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.857011070000002 0.000000000000000 c 0.000000000000000 0.000000000000000 26.563488750000001 Atomic positions (fractional): *1 Pr 0.00000000000000 0.50000000000000 0.08318399483897 140.908 > 1 *2 Pr 0.61877636953117 0.25000000000000 0.12500000000000 140.908 > 2 *3 Pr 0.74366901950286 0.63265511695713 0.20984252754958 140.908 > 3 4 Pr 0.00000000000000 0.00000000000000 0.16681600516103 140.908 > 4 5 Pr 0.25633098049714 0.36734488304287 0.20984252754958 140.908 > 5 6 Pr 0.38122363046883 0.75000000000000 0.12500000000000 140.908 > 6 7 Pr 0.13265511695713 0.75633098049714 0.29015747245042 140.908 > 7 8 Pr 0.25000000000000 0.11877636953117 0.37500000000000 140.908 > 8 9 Pr 0.50000000000000 0.50000000000000 0.33318399483897 140.908 > 9 10 Pr 0.75000000000000 0.88122363046883 0.37500000000000 140.908 > 10 11 Pr 0.86734488304287 0.24366901950286 0.29015747245042 140.908 > 11 12 Pr 0.00000000000000 0.50000000000000 0.41681600516103 140.908 > 12 13 Pr 0.63265511695713 0.24366901950286 0.45984252754958 140.908 > 13 14 Pr 0.25633098049714 0.13265511695713 0.04015747245041 140.908 > 14 15 Pr 0.74366901950286 0.86734488304287 0.04015747245041 140.908 > 15 16 Pr 0.36734488304287 0.75633098049714 0.45984252754958 140.908 > 16 17 Pr 0.50000000000000 0.00000000000000 0.58318399483897 140.908 > 1 18 Pr 0.11877636953117 0.75000000000000 0.62500000000000 140.908 > 2 19 Pr 0.24366901950286 0.13265511695713 0.70984252754958 140.908 > 3 20 Pr 0.50000000000000 0.50000000000000 0.66681600516103 140.908 > 4 21 Pr 0.75633098049714 0.86734488304287 0.70984252754958 140.908 > 5 22 Pr 0.88122363046883 0.25000000000000 0.62500000000000 140.908 > 6 23 Pr 0.63265511695713 0.25633098049714 0.79015747245042 140.908 > 7 24 Pr 0.75000000000000 0.61877636953117 0.87500000000000 140.908 > 8 25 Pr 0.00000000000000 0.00000000000000 0.83318399483897 140.908 > 9 26 Pr 0.25000000000000 0.38122363046883 0.87500000000000 140.908 > 10 27 Pr 0.36734488304287 0.74366901950286 0.79015747245042 140.908 > 11 28 Pr 0.50000000000000 0.00000000000000 0.91681600516103 140.908 > 12 29 Pr 0.13265511695713 0.74366901950286 0.95984252754958 140.908 > 13 30 Pr 0.75633098049714 0.63265511695713 0.54015747245042 140.908 > 14 31 Pr 0.24366901950286 0.36734488304287 0.54015747245042 140.908 > 15 32 Pr 0.86734488304287 0.25633098049714 0.95984252754958 140.908 > 16 *33 Se 0.07566872855847 0.82775891983315 0.06765416585385 78.960 > 17 *34 Se 0.32223610908048 0.42504247803278 0.10261086409738 78.960 > 18 35 Se 0.92433127144153 0.17224108016685 0.06765416585385 78.960 > 19 36 Se 0.92433127144153 0.32775891983315 0.18234583414615 78.960 > 20 37 Se 0.07566872855847 0.67224108016685 0.18234583414615 78.960 > 21 38 Se 0.67776389091952 0.57495752196722 0.10261086409738 78.960 > 22 *39 Se 0.58066922150074 0.32827900343824 0.23478047408042 78.960 > 23 40 Se 0.67776389091952 0.92504247803278 0.14738913590262 78.960 > 24 41 Se 0.82827900343824 0.91933077849926 0.26521952591958 78.960 > 25 42 Se 0.41933077849926 0.67172099656176 0.23478047408042 78.960 > 26 43 Se 0.32223610908048 0.07495752196722 0.14738913590262 78.960 > 27 44 Se 0.42504247803278 0.82223610908048 0.35261086409738 78.960 > 28 45 Se 0.57495752196722 0.17776389091952 0.35261086409738 78.960 > 29 46 Se 0.17172099656176 0.08066922150074 0.26521952591958 78.960 > 30 47 Se 0.07495752196722 0.82223610908048 0.39738913590262 78.960 > 31 48 Se 0.17224108016685 0.42433127144153 0.31765416585385 78.960 > 32 49 Se 0.32775891983315 0.42433127144153 0.43234583414615 78.960 > 33 50 Se 0.92504247803278 0.17776389091952 0.39738913590262 78.960 > 34 51 Se 0.82775891983315 0.57566872855847 0.31765416585385 78.960 > 35 52 Se 0.41933077849926 0.82827900343824 0.01521952591958 78.960 > 36 53 Se 0.58066922150074 0.17172099656176 0.01521952591958 78.960 > 37 54 Se 0.67224108016685 0.57566872855847 0.43234583414615 78.960 > 38 55 Se 0.67172099656176 0.91933077849926 0.48478047408042 78.960 > 39 56 Se 0.32827900343824 0.08066922150074 0.48478047408042 78.960 > 40 57 Se 0.57566872855847 0.32775891983315 0.56765416585385 78.960 > 17 58 Se 0.82223610908048 0.92504247803278 0.60261086409738 78.960 > 18 59 Se 0.42433127144153 0.67224108016685 0.56765416585385 78.960 > 19 60 Se 0.42433127144153 0.82775891983315 0.68234583414615 78.960 > 20 61 Se 0.57566872855847 0.17224108016685 0.68234583414615 78.960 > 21 62 Se 0.17776389091952 0.07495752196722 0.60261086409738 78.960 > 22 63 Se 0.08066922150074 0.82827900343824 0.73478047408042 78.960 > 23 64 Se 0.17776389091952 0.42504247803278 0.64738913590262 78.960 > 24 65 Se 0.32827900343824 0.41933077849926 0.76521952591958 78.960 > 25 66 Se 0.91933077849926 0.17172099656176 0.73478047408042 78.960 > 26 67 Se 0.82223610908048 0.57495752196722 0.64738913590262 78.960 > 27 68 Se 0.92504247803278 0.32223610908048 0.85261086409738 78.960 > 28 69 Se 0.07495752196722 0.67776389091952 0.85261086409738 78.960 > 29 70 Se 0.67172099656176 0.58066922150074 0.76521952591958 78.960 > 30 71 Se 0.57495752196722 0.32223610908048 0.89738913590262 78.960 > 31 72 Se 0.67224108016685 0.92433127144153 0.81765416585385 78.960 > 32 73 Se 0.82775891983315 0.92433127144153 0.93234583414615 78.960 > 33 74 Se 0.42504247803278 0.67776389091952 0.89738913590262 78.960 > 34 75 Se 0.32775891983315 0.07566872855847 0.81765416585385 78.960 > 35 76 Se 0.91933077849926 0.32827900343824 0.51521952591958 78.960 > 36 77 Se 0.08066922150074 0.67172099656176 0.51521952591958 78.960 > 37 78 Se 0.17224108016685 0.07566872855847 0.93234583414615 78.960 > 38 79 Se 0.17172099656176 0.41933077849926 0.98478047408042 78.960 > 39 80 Se 0.82827900343824 0.58066922150074 0.98478047408042 78.960 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.857011070000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.857011070000002 0.000000000000000 c 0.000000000000000 0.000000000000000 26.563488750000001 Atomic positions (fractional): *1 Pr 0.00000000000000 0.50000000000000 0.08318399483897 140.908 > 1 *2 Pr 0.61877636953117 0.25000000000000 0.12500000000000 140.908 > 2 *3 Pr 0.74366901950286 0.63265511695713 0.20984252754958 140.908 > 3 4 Pr 0.00000000000000 0.00000000000000 0.16681600516103 140.908 > 4 5 Pr 0.25633098049714 0.36734488304287 0.20984252754958 140.908 > 5 6 Pr 0.38122363046883 0.75000000000000 0.12500000000000 140.908 > 6 7 Pr 0.13265511695713 0.75633098049714 0.29015747245042 140.908 > 7 8 Pr 0.25000000000000 0.11877636953117 0.37500000000000 140.908 > 8 9 Pr 0.50000000000000 0.50000000000000 0.33318399483897 140.908 > 9 10 Pr 0.75000000000000 0.88122363046883 0.37500000000000 140.908 > 10 11 Pr 0.86734488304287 0.24366901950286 0.29015747245042 140.908 > 11 12 Pr 0.00000000000000 0.50000000000000 0.41681600516103 140.908 > 12 13 Pr 0.63265511695713 0.24366901950286 0.45984252754958 140.908 > 13 14 Pr 0.25633098049714 0.13265511695713 0.04015747245041 140.908 > 14 15 Pr 0.74366901950286 0.86734488304287 0.04015747245041 140.908 > 15 16 Pr 0.36734488304287 0.75633098049714 0.45984252754958 140.908 > 16 17 Pr 0.50000000000000 0.00000000000000 0.58318399483897 140.908 > 1 18 Pr 0.11877636953117 0.75000000000000 0.62500000000000 140.908 > 2 19 Pr 0.24366901950286 0.13265511695713 0.70984252754958 140.908 > 3 20 Pr 0.50000000000000 0.50000000000000 0.66681600516103 140.908 > 4 21 Pr 0.75633098049714 0.86734488304287 0.70984252754958 140.908 > 5 22 Pr 0.88122363046883 0.25000000000000 0.62500000000000 140.908 > 6 23 Pr 0.63265511695713 0.25633098049714 0.79015747245042 140.908 > 7 24 Pr 0.75000000000000 0.61877636953117 0.87500000000000 140.908 > 8 25 Pr 0.00000000000000 0.00000000000000 0.83318399483897 140.908 > 9 26 Pr 0.25000000000000 0.38122363046883 0.87500000000000 140.908 > 10 27 Pr 0.36734488304287 0.74366901950286 0.79015747245042 140.908 > 11 28 Pr 0.50000000000000 0.00000000000000 0.91681600516103 140.908 > 12 29 Pr 0.13265511695713 0.74366901950286 0.95984252754958 140.908 > 13 30 Pr 0.75633098049714 0.63265511695713 0.54015747245042 140.908 > 14 31 Pr 0.24366901950286 0.36734488304287 0.54015747245042 140.908 > 15 32 Pr 0.86734488304287 0.25633098049714 0.95984252754958 140.908 > 16 *33 Se 0.07566872855847 0.82775891983315 0.06765416585385 78.960 > 17 *34 Se 0.32223610908048 0.42504247803278 0.10261086409738 78.960 > 18 35 Se 0.92433127144153 0.17224108016685 0.06765416585385 78.960 > 19 36 Se 0.92433127144153 0.32775891983315 0.18234583414615 78.960 > 20 37 Se 0.07566872855847 0.67224108016685 0.18234583414615 78.960 > 21 38 Se 0.67776389091952 0.57495752196722 0.10261086409738 78.960 > 22 *39 Se 0.58066922150074 0.32827900343824 0.23478047408042 78.960 > 23 40 Se 0.67776389091952 0.92504247803278 0.14738913590262 78.960 > 24 41 Se 0.82827900343824 0.91933077849926 0.26521952591958 78.960 > 25 42 Se 0.41933077849926 0.67172099656176 0.23478047408042 78.960 > 26 43 Se 0.32223610908048 0.07495752196722 0.14738913590262 78.960 > 27 44 Se 0.42504247803278 0.82223610908048 0.35261086409738 78.960 > 28 45 Se 0.57495752196722 0.17776389091952 0.35261086409738 78.960 > 29 46 Se 0.17172099656176 0.08066922150074 0.26521952591958 78.960 > 30 47 Se 0.07495752196722 0.82223610908048 0.39738913590262 78.960 > 31 48 Se 0.17224108016685 0.42433127144153 0.31765416585385 78.960 > 32 49 Se 0.32775891983315 0.42433127144153 0.43234583414615 78.960 > 33 50 Se 0.92504247803278 0.17776389091952 0.39738913590262 78.960 > 34 51 Se 0.82775891983315 0.57566872855847 0.31765416585385 78.960 > 35 52 Se 0.41933077849926 0.82827900343824 0.01521952591958 78.960 > 36 53 Se 0.58066922150074 0.17172099656176 0.01521952591958 78.960 > 37 54 Se 0.67224108016685 0.57566872855847 0.43234583414615 78.960 > 38 55 Se 0.67172099656176 0.91933077849926 0.48478047408042 78.960 > 39 56 Se 0.32827900343824 0.08066922150074 0.48478047408042 78.960 > 40 57 Se 0.57566872855847 0.32775891983315 0.56765416585385 78.960 > 17 58 Se 0.82223610908048 0.92504247803278 0.60261086409738 78.960 > 18 59 Se 0.42433127144153 0.67224108016685 0.56765416585385 78.960 > 19 60 Se 0.42433127144153 0.82775891983315 0.68234583414615 78.960 > 20 61 Se 0.57566872855847 0.17224108016685 0.68234583414615 78.960 > 21 62 Se 0.17776389091952 0.07495752196722 0.60261086409738 78.960 > 22 63 Se 0.08066922150074 0.82827900343824 0.73478047408042 78.960 > 23 64 Se 0.17776389091952 0.42504247803278 0.64738913590262 78.960 > 24 65 Se 0.32827900343824 0.41933077849926 0.76521952591958 78.960 > 25 66 Se 0.91933077849926 0.17172099656176 0.73478047408042 78.960 > 26 67 Se 0.82223610908048 0.57495752196722 0.64738913590262 78.960 > 27 68 Se 0.92504247803278 0.32223610908048 0.85261086409738 78.960 > 28 69 Se 0.07495752196722 0.67776389091952 0.85261086409738 78.960 > 29 70 Se 0.67172099656176 0.58066922150074 0.76521952591958 78.960 > 30 71 Se 0.57495752196722 0.32223610908048 0.89738913590262 78.960 > 31 72 Se 0.67224108016685 0.92433127144153 0.81765416585385 78.960 > 32 73 Se 0.82775891983315 0.92433127144153 0.93234583414615 78.960 > 33 74 Se 0.42504247803278 0.67776389091952 0.89738913590262 78.960 > 34 75 Se 0.32775891983315 0.07566872855847 0.81765416585385 78.960 > 35 76 Se 0.91933077849926 0.32827900343824 0.51521952591958 78.960 > 36 77 Se 0.08066922150074 0.67172099656176 0.51521952591958 78.960 > 37 78 Se 0.17224108016685 0.07566872855847 0.93234583414615 78.960 > 38 79 Se 0.17172099656176 0.41933077849926 0.98478047408042 78.960 > 39 80 Se 0.82827900343824 0.58066922150074 0.98478047408042 78.960 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0467718 0.0000000 0.0000000 0.0000000 11.0467718 0.0000000 0.0000000 0.0000000 10.5600673 -------------------------- Born effective charges -------------------------- 1 Pr 3.7835737 0.1796488 0.0000000 -0.3287129 4.1399640 0.0000000 0.0000000 0.0000000 4.3976062 2 Pr 4.6612463 0.0000000 0.0000000 0.0000000 4.4361096 0.8205905 0.0000000 0.5322462 4.0980530 3 Pr 4.2050543 0.2746310 0.0094740 0.2874574 3.9399881 0.0751477 -0.0415667 0.1080015 3.7791703 4 Pr 3.7835737 -0.1796488 0.0000000 0.3287129 4.1399640 0.0000000 0.0000000 0.0000000 4.3976062 5 Pr 4.2050543 0.2746310 -0.0094740 0.2874574 3.9399881 -0.0751477 0.0415667 -0.1080015 3.7791703 6 Pr 4.6612463 0.0000000 0.0000000 0.0000000 4.4361096 -0.8205905 0.0000000 -0.5322462 4.0980530 7 Pr 3.9399881 -0.2874574 -0.0751477 -0.2746310 4.2050543 0.0094740 -0.1080015 -0.0415667 3.7791703 8 Pr 4.4361096 0.0000000 0.8205905 0.0000000 4.6612463 0.0000000 0.5322462 0.0000000 4.0980530 9 Pr 4.1399640 -0.3287129 0.0000000 0.1796488 3.7835737 0.0000000 0.0000000 0.0000000 4.3976062 10 Pr 4.4361096 0.0000000 -0.8205905 0.0000000 4.6612463 0.0000000 -0.5322462 0.0000000 4.0980530 11 Pr 3.9399881 -0.2874574 0.0751477 -0.2746310 4.2050543 -0.0094740 0.1080015 0.0415667 3.7791703 12 Pr 4.1399640 0.3287129 0.0000000 -0.1796488 3.7835737 0.0000000 0.0000000 0.0000000 4.3976062 13 Pr 3.9399881 0.2874574 0.0751477 0.2746310 4.2050543 0.0094740 0.1080015 -0.0415667 3.7791703 14 Pr 4.2050543 -0.2746310 0.0094740 -0.2874574 3.9399881 -0.0751477 -0.0415667 -0.1080015 3.7791703 15 Pr 4.2050543 -0.2746310 -0.0094740 -0.2874574 3.9399881 0.0751477 0.0415667 0.1080015 3.7791703 16 Pr 3.9399881 0.2874574 -0.0751477 0.2746310 4.2050543 -0.0094740 -0.1080015 0.0415667 3.7791703 17 Se -2.7953152 -0.1369388 -0.1977648 -0.2690375 -2.8888703 -0.0924614 -0.3100253 -0.1369406 -2.7248394 18 Se -2.9091361 0.2442243 -0.2895635 0.3112547 -3.0653504 -0.2253144 -0.3011037 -0.4718239 -2.1114569 19 Se -2.7953152 -0.1369388 0.1977648 -0.2690375 -2.8888703 0.0924614 0.3100253 0.1369406 -2.7248394 20 Se -2.7953152 0.1369388 -0.1977648 0.2690375 -2.8888703 0.0924614 -0.3100253 0.1369406 -2.7248394 21 Se -2.7953152 0.1369388 0.1977648 0.2690375 -2.8888703 -0.0924614 0.3100253 -0.1369406 -2.7248394 22 Se -2.9091361 0.2442243 0.2895635 0.3112547 -3.0653504 0.2253144 0.3011037 0.4718239 -2.1114569 23 Se -3.3590765 0.3112077 -0.2564349 0.0406183 -1.6377406 -0.4866177 -0.4104647 -0.4443830 -3.1907036 24 Se -2.9091361 -0.2442243 -0.2895635 -0.3112547 -3.0653504 0.2253144 -0.3011037 0.4718239 -2.1114569 25 Se -1.6377406 -0.0406183 0.4866177 -0.3112077 -3.3590765 -0.2564349 0.4443830 -0.4104647 -3.1907036 26 Se -3.3590765 0.3112077 0.2564349 0.0406183 -1.6377406 0.4866177 0.4104647 0.4443830 -3.1907036 27 Se -2.9091361 -0.2442243 0.2895635 -0.3112547 -3.0653504 -0.2253144 0.3011037 -0.4718239 -2.1114569 28 Se -3.0653504 0.3112547 -0.2253144 0.2442243 -2.9091361 -0.2895635 -0.4718239 -0.3011037 -2.1114569 29 Se -3.0653504 0.3112547 0.2253144 0.2442243 -2.9091361 0.2895635 0.4718239 0.3011037 -2.1114569 30 Se -1.6377406 -0.0406183 -0.4866177 -0.3112077 -3.3590765 0.2564349 -0.4443830 0.4104647 -3.1907036 31 Se -3.0653504 -0.3112547 -0.2253144 -0.2442243 -2.9091361 0.2895635 -0.4718239 0.3011037 -2.1114569 32 Se -2.8888703 -0.2690375 0.0924614 -0.1369388 -2.7953152 0.1977648 0.1369406 0.3100253 -2.7248394 33 Se -2.8888703 0.2690375 0.0924614 0.1369388 -2.7953152 -0.1977648 0.1369406 -0.3100253 -2.7248394 34 Se -3.0653504 -0.3112547 0.2253144 -0.2442243 -2.9091361 -0.2895635 0.4718239 -0.3011037 -2.1114569 35 Se -2.8888703 -0.2690375 -0.0924614 -0.1369388 -2.7953152 -0.1977648 -0.1369406 -0.3100253 -2.7248394 36 Se -3.3590765 -0.3112077 -0.2564349 -0.0406183 -1.6377406 0.4866177 -0.4104647 0.4443830 -3.1907036 37 Se -3.3590765 -0.3112077 0.2564349 -0.0406183 -1.6377406 -0.4866177 0.4104647 -0.4443830 -3.1907036 38 Se -2.8888703 0.2690375 -0.0924614 0.1369388 -2.7953152 0.1977648 -0.1369406 0.3100253 -2.7248394 39 Se -1.6377406 0.0406183 0.4866177 0.3112077 -3.3590765 0.2564349 0.4443830 0.4104647 -3.1907036 40 Se -1.6377406 0.0406183 -0.4866177 0.3112077 -3.3590765 -0.2564349 -0.4443830 -0.4104647 -3.1907036 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 640 - Time: 0.339 Solver_block: 200 / 640 - Time: 0.304 Solver_block: 300 / 640 - Time: 0.293 Solver_block: 400 / 640 - Time: 0.294 Solver_block: 500 / 640 - Time: 0.293 Solver_block: 600 / 640 - Time: 0.294 Solver_block: 640 / 640 - Time: 0.171 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.027 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:17:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:17:07]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.428505535000001 4.428505535000001 13.281744375000001 b 4.428505535000001 -4.428505535000001 13.281744375000001 c 4.428505535000001 4.428505535000001 -13.281744375000001 Atomic positions (fractional): 1 Pr 0.58318399483897 0.08318399483897 0.50000000000000 140.908 2 Pr 0.37500000000000 0.74377636953117 0.86877636953117 140.908 3 Pr 0.84249764450671 0.95351154705245 0.37632413645999 140.908 4 Pr 0.16681600516103 0.16681600516103 0.00000000000000 140.908 5 Pr 0.57718741059246 0.46617350804672 0.62367586354001 140.908 6 Pr 0.87500000000000 0.50622363046883 0.13122363046883 140.908 7 Pr 0.04648845294755 0.42281258940754 0.88898609745427 140.908 8 Pr 0.49377636953117 0.62500000000000 0.36877636953117 140.908 9 Pr 0.83318399483897 0.83318399483897 0.00000000000000 140.908 10 Pr 0.25622363046883 0.12500000000000 0.63122363046883 140.908 11 Pr 0.53382649195328 0.15750235549329 0.11101390254573 140.908 12 Pr 0.91681600516103 0.41681600516103 0.50000000000000 140.908 13 Pr 0.70351154705245 0.09249764450671 0.87632413645999 140.908 14 Pr 0.17281258940754 0.29648845294755 0.38898609745427 140.908 15 Pr 0.90750235549329 0.78382649195328 0.61101390254573 140.908 16 Pr 0.21617350804672 0.82718741059246 0.12367586354001 140.908 17 Se 0.89541308568700 0.14332289441232 0.90342764839162 78.960 18 Se 0.52765334213015 0.42484697317786 0.74727858711326 78.960 19 Se 0.23989524602070 0.99198543729538 0.09657235160838 78.960 20 Se 0.51010475397930 0.10667710558768 0.25209019127468 78.960 21 Se 0.85458691431300 0.25801456270462 0.74790980872532 78.960 22 Se 0.67756838606460 0.78037475501690 0.25272141288674 78.960 23 Se 0.56305947751866 0.81544969558116 0.90894822493898 78.960 24 Se 0.07243161393540 0.82515302682214 0.60280636895230 78.960 25 Se 0.18455030441884 0.09349852935782 0.74760978193749 78.960 26 Se 0.90650147064218 0.65411125257968 0.09105177506102 78.960 27 Se 0.22234665786985 0.46962524498310 0.39719363104770 78.960 28 Se 0.17484697317786 0.77765334213015 0.24727858711326 78.960 29 Se 0.53037475501690 0.92756838606460 0.75272141288674 78.960 30 Se 0.34588874742032 0.43694052248134 0.25239021806251 78.960 31 Se 0.21962524498310 0.47234665786985 0.89719363104770 78.960 32 Se 0.74198543729538 0.48989524602070 0.59657235160838 78.960 33 Se 0.85667710558768 0.76010475397930 0.75209019127468 78.960 34 Se 0.57515302682214 0.32243161393540 0.10280636895230 78.960 35 Se 0.89332289441232 0.14541308568700 0.40342764839162 78.960 36 Se 0.84349852935782 0.43455030441884 0.24760978193749 78.960 37 Se 0.18694052248134 0.59588874742032 0.75239021806250 78.960 38 Se 0.00801456270462 0.10458691431300 0.24790980872532 78.960 39 Se 0.40411125257968 0.15650147064218 0.59105177506102 78.960 40 Se 0.56544969558116 0.81305947751866 0.40894822493898 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.857011070000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.857011070000002 0.000000000000000 c 0.000000000000000 0.000000000000000 26.563488750000001 Atomic positions (fractional): 1 Pr 0.00000000000000 0.50000000000000 0.08318399483897 140.908 > 1 2 Pr 0.61877636953117 0.25000000000000 0.12500000000000 140.908 > 2 3 Pr 0.74366901950286 0.63265511695713 0.20984252754958 140.908 > 3 4 Pr 0.00000000000000 0.00000000000000 0.16681600516103 140.908 > 4 5 Pr 0.25633098049714 0.36734488304287 0.20984252754958 140.908 > 5 6 Pr 0.38122363046883 0.75000000000000 0.12500000000000 140.908 > 6 7 Pr 0.13265511695713 0.75633098049714 0.29015747245042 140.908 > 7 8 Pr 0.25000000000000 0.11877636953117 0.37500000000000 140.908 > 8 9 Pr 0.50000000000000 0.50000000000000 0.33318399483897 140.908 > 9 10 Pr 0.75000000000000 0.88122363046883 0.37500000000000 140.908 > 10 11 Pr 0.86734488304287 0.24366901950286 0.29015747245042 140.908 > 11 12 Pr 0.00000000000000 0.50000000000000 0.41681600516103 140.908 > 12 13 Pr 0.63265511695713 0.24366901950286 0.45984252754958 140.908 > 13 14 Pr 0.25633098049714 0.13265511695713 0.04015747245041 140.908 > 14 15 Pr 0.74366901950286 0.86734488304287 0.04015747245041 140.908 > 15 16 Pr 0.36734488304287 0.75633098049714 0.45984252754958 140.908 > 16 17 Pr 0.50000000000000 0.00000000000000 0.58318399483897 140.908 > 1 18 Pr 0.11877636953117 0.75000000000000 0.62500000000000 140.908 > 2 19 Pr 0.24366901950286 0.13265511695713 0.70984252754958 140.908 > 3 20 Pr 0.50000000000000 0.50000000000000 0.66681600516103 140.908 > 4 21 Pr 0.75633098049714 0.86734488304287 0.70984252754958 140.908 > 5 22 Pr 0.88122363046883 0.25000000000000 0.62500000000000 140.908 > 6 23 Pr 0.63265511695713 0.25633098049714 0.79015747245042 140.908 > 7 24 Pr 0.75000000000000 0.61877636953117 0.87500000000000 140.908 > 8 25 Pr 0.00000000000000 0.00000000000000 0.83318399483897 140.908 > 9 26 Pr 0.25000000000000 0.38122363046883 0.87500000000000 140.908 > 10 27 Pr 0.36734488304287 0.74366901950286 0.79015747245042 140.908 > 11 28 Pr 0.50000000000000 0.00000000000000 0.91681600516103 140.908 > 12 29 Pr 0.13265511695713 0.74366901950286 0.95984252754958 140.908 > 13 30 Pr 0.75633098049714 0.63265511695713 0.54015747245042 140.908 > 14 31 Pr 0.24366901950286 0.36734488304287 0.54015747245042 140.908 > 15 32 Pr 0.86734488304287 0.25633098049714 0.95984252754958 140.908 > 16 33 Se 0.07566872855847 0.82775891983315 0.06765416585385 78.960 > 33 34 Se 0.32223610908048 0.42504247803278 0.10261086409738 78.960 > 34 35 Se 0.92433127144153 0.17224108016685 0.06765416585385 78.960 > 35 36 Se 0.92433127144153 0.32775891983315 0.18234583414615 78.960 > 36 37 Se 0.07566872855847 0.67224108016685 0.18234583414615 78.960 > 37 38 Se 0.67776389091952 0.57495752196722 0.10261086409738 78.960 > 38 39 Se 0.58066922150074 0.32827900343824 0.23478047408042 78.960 > 39 40 Se 0.67776389091952 0.92504247803278 0.14738913590262 78.960 > 40 41 Se 0.82827900343824 0.91933077849926 0.26521952591958 78.960 > 41 42 Se 0.41933077849926 0.67172099656176 0.23478047408042 78.960 > 42 43 Se 0.32223610908048 0.07495752196722 0.14738913590262 78.960 > 43 44 Se 0.42504247803278 0.82223610908048 0.35261086409738 78.960 > 44 45 Se 0.57495752196722 0.17776389091952 0.35261086409738 78.960 > 45 46 Se 0.17172099656176 0.08066922150074 0.26521952591958 78.960 > 46 47 Se 0.07495752196722 0.82223610908048 0.39738913590262 78.960 > 47 48 Se 0.17224108016685 0.42433127144153 0.31765416585385 78.960 > 48 49 Se 0.32775891983315 0.42433127144153 0.43234583414615 78.960 > 49 50 Se 0.92504247803278 0.17776389091952 0.39738913590262 78.960 > 50 51 Se 0.82775891983315 0.57566872855847 0.31765416585385 78.960 > 51 52 Se 0.41933077849926 0.82827900343824 0.01521952591958 78.960 > 52 53 Se 0.58066922150074 0.17172099656176 0.01521952591958 78.960 > 53 54 Se 0.67224108016685 0.57566872855847 0.43234583414615 78.960 > 54 55 Se 0.67172099656176 0.91933077849926 0.48478047408042 78.960 > 55 56 Se 0.32827900343824 0.08066922150074 0.48478047408042 78.960 > 56 57 Se 0.57566872855847 0.32775891983315 0.56765416585385 78.960 > 33 58 Se 0.82223610908048 0.92504247803278 0.60261086409738 78.960 > 34 59 Se 0.42433127144153 0.67224108016685 0.56765416585385 78.960 > 35 60 Se 0.42433127144153 0.82775891983315 0.68234583414615 78.960 > 36 61 Se 0.57566872855847 0.17224108016685 0.68234583414615 78.960 > 37 62 Se 0.17776389091952 0.07495752196722 0.60261086409738 78.960 > 38 63 Se 0.08066922150074 0.82827900343824 0.73478047408042 78.960 > 39 64 Se 0.17776389091952 0.42504247803278 0.64738913590262 78.960 > 40 65 Se 0.32827900343824 0.41933077849926 0.76521952591958 78.960 > 41 66 Se 0.91933077849926 0.17172099656176 0.73478047408042 78.960 > 42 67 Se 0.82223610908048 0.57495752196722 0.64738913590262 78.960 > 43 68 Se 0.92504247803278 0.32223610908048 0.85261086409738 78.960 > 44 69 Se 0.07495752196722 0.67776389091952 0.85261086409738 78.960 > 45 70 Se 0.67172099656176 0.58066922150074 0.76521952591958 78.960 > 46 71 Se 0.57495752196722 0.32223610908048 0.89738913590262 78.960 > 47 72 Se 0.67224108016685 0.92433127144153 0.81765416585385 78.960 > 48 73 Se 0.82775891983315 0.92433127144153 0.93234583414615 78.960 > 49 74 Se 0.42504247803278 0.67776389091952 0.89738913590262 78.960 > 50 75 Se 0.32775891983315 0.07566872855847 0.81765416585385 78.960 > 51 76 Se 0.91933077849926 0.32827900343824 0.51521952591958 78.960 > 52 77 Se 0.08066922150074 0.67172099656176 0.51521952591958 78.960 > 53 78 Se 0.17224108016685 0.07566872855847 0.93234583414615 78.960 > 54 79 Se 0.17172099656176 0.41933077849926 0.98478047408042 78.960 > 55 80 Se 0.82827900343824 0.58066922150074 0.98478047408042 78.960 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0467718 0.0000000 0.0000000 0.0000000 11.0467718 0.0000000 0.0000000 0.0000000 10.5600673 -------------------------- Born effective charges -------------------------- 1 Pr 3.7835737 0.1796488 0.0000000 -0.3287129 4.1399640 0.0000000 0.0000000 0.0000000 4.3976062 2 Pr 4.6612463 0.0000000 0.0000000 0.0000000 4.4361096 0.8205905 0.0000000 0.5322462 4.0980530 3 Pr 4.2050543 0.2746310 0.0094740 0.2874574 3.9399881 0.0751477 -0.0415667 0.1080015 3.7791703 4 Pr 3.7835737 -0.1796488 0.0000000 0.3287129 4.1399640 0.0000000 0.0000000 0.0000000 4.3976062 5 Pr 4.2050543 0.2746310 -0.0094740 0.2874574 3.9399881 -0.0751477 0.0415667 -0.1080015 3.7791703 6 Pr 4.6612463 0.0000000 0.0000000 0.0000000 4.4361096 -0.8205905 0.0000000 -0.5322462 4.0980530 7 Pr 3.9399881 -0.2874574 -0.0751477 -0.2746310 4.2050543 0.0094740 -0.1080015 -0.0415667 3.7791703 8 Pr 4.4361096 0.0000000 0.8205905 0.0000000 4.6612463 0.0000000 0.5322462 0.0000000 4.0980530 9 Pr 4.1399640 -0.3287129 0.0000000 0.1796488 3.7835737 0.0000000 0.0000000 0.0000000 4.3976062 10 Pr 4.4361096 0.0000000 -0.8205905 0.0000000 4.6612463 0.0000000 -0.5322462 0.0000000 4.0980530 11 Pr 3.9399881 -0.2874574 0.0751477 -0.2746310 4.2050543 -0.0094740 0.1080015 0.0415667 3.7791703 12 Pr 4.1399640 0.3287129 0.0000000 -0.1796488 3.7835737 0.0000000 0.0000000 0.0000000 4.3976062 13 Pr 3.9399881 0.2874574 0.0751477 0.2746310 4.2050543 0.0094740 0.1080015 -0.0415667 3.7791703 14 Pr 4.2050543 -0.2746310 0.0094740 -0.2874574 3.9399881 -0.0751477 -0.0415667 -0.1080015 3.7791703 15 Pr 4.2050543 -0.2746310 -0.0094740 -0.2874574 3.9399881 0.0751477 0.0415667 0.1080015 3.7791703 16 Pr 3.9399881 0.2874574 -0.0751477 0.2746310 4.2050543 -0.0094740 -0.1080015 0.0415667 3.7791703 17 Se -2.7953152 -0.1369388 -0.1977648 -0.2690375 -2.8888703 -0.0924614 -0.3100253 -0.1369406 -2.7248394 18 Se -2.9091361 0.2442243 -0.2895635 0.3112547 -3.0653504 -0.2253144 -0.3011037 -0.4718239 -2.1114569 19 Se -2.7953152 -0.1369388 0.1977648 -0.2690375 -2.8888703 0.0924614 0.3100253 0.1369406 -2.7248394 20 Se -2.7953152 0.1369388 -0.1977648 0.2690375 -2.8888703 0.0924614 -0.3100253 0.1369406 -2.7248394 21 Se -2.7953152 0.1369388 0.1977648 0.2690375 -2.8888703 -0.0924614 0.3100253 -0.1369406 -2.7248394 22 Se -2.9091361 0.2442243 0.2895635 0.3112547 -3.0653504 0.2253144 0.3011037 0.4718239 -2.1114569 23 Se -3.3590765 0.3112077 -0.2564349 0.0406183 -1.6377406 -0.4866177 -0.4104647 -0.4443830 -3.1907036 24 Se -2.9091361 -0.2442243 -0.2895635 -0.3112547 -3.0653504 0.2253144 -0.3011037 0.4718239 -2.1114569 25 Se -1.6377406 -0.0406183 0.4866177 -0.3112077 -3.3590765 -0.2564349 0.4443830 -0.4104647 -3.1907036 26 Se -3.3590765 0.3112077 0.2564349 0.0406183 -1.6377406 0.4866177 0.4104647 0.4443830 -3.1907036 27 Se -2.9091361 -0.2442243 0.2895635 -0.3112547 -3.0653504 -0.2253144 0.3011037 -0.4718239 -2.1114569 28 Se -3.0653504 0.3112547 -0.2253144 0.2442243 -2.9091361 -0.2895635 -0.4718239 -0.3011037 -2.1114569 29 Se -3.0653504 0.3112547 0.2253144 0.2442243 -2.9091361 0.2895635 0.4718239 0.3011037 -2.1114569 30 Se -1.6377406 -0.0406183 -0.4866177 -0.3112077 -3.3590765 0.2564349 -0.4443830 0.4104647 -3.1907036 31 Se -3.0653504 -0.3112547 -0.2253144 -0.2442243 -2.9091361 0.2895635 -0.4718239 0.3011037 -2.1114569 32 Se -2.8888703 -0.2690375 0.0924614 -0.1369388 -2.7953152 0.1977648 0.1369406 0.3100253 -2.7248394 33 Se -2.8888703 0.2690375 0.0924614 0.1369388 -2.7953152 -0.1977648 0.1369406 -0.3100253 -2.7248394 34 Se -3.0653504 -0.3112547 0.2253144 -0.2442243 -2.9091361 -0.2895635 0.4718239 -0.3011037 -2.1114569 35 Se -2.8888703 -0.2690375 -0.0924614 -0.1369388 -2.7953152 -0.1977648 -0.1369406 -0.3100253 -2.7248394 36 Se -3.3590765 -0.3112077 -0.2564349 -0.0406183 -1.6377406 0.4866177 -0.4104647 0.4443830 -3.1907036 37 Se -3.3590765 -0.3112077 0.2564349 -0.0406183 -1.6377406 -0.4866177 0.4104647 -0.4443830 -3.1907036 38 Se -2.8888703 0.2690375 -0.0924614 0.1369388 -2.7953152 0.1977648 -0.1369406 0.3100253 -2.7248394 39 Se -1.6377406 0.0406183 0.4866177 0.3112077 -3.3590765 0.2564349 0.4443830 0.4104647 -3.1907036 40 Se -1.6377406 0.0406183 -0.4866177 0.3112077 -3.3590765 -0.2564349 -0.4443830 -0.4104647 -3.1907036 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:17:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:17:22]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.428505535000001 4.428505535000001 13.281744375000001 b 4.428505535000001 -4.428505535000001 13.281744375000001 c 4.428505535000001 4.428505535000001 -13.281744375000001 Atomic positions (fractional): 1 Pr 0.58318399483897 0.08318399483897 0.50000000000000 140.908 2 Pr 0.37500000000000 0.74377636953117 0.86877636953117 140.908 3 Pr 0.84249764450671 0.95351154705245 0.37632413645999 140.908 4 Pr 0.16681600516103 0.16681600516103 0.00000000000000 140.908 5 Pr 0.57718741059246 0.46617350804672 0.62367586354001 140.908 6 Pr 0.87500000000000 0.50622363046883 0.13122363046883 140.908 7 Pr 0.04648845294755 0.42281258940754 0.88898609745427 140.908 8 Pr 0.49377636953117 0.62500000000000 0.36877636953117 140.908 9 Pr 0.83318399483897 0.83318399483897 0.00000000000000 140.908 10 Pr 0.25622363046883 0.12500000000000 0.63122363046883 140.908 11 Pr 0.53382649195328 0.15750235549329 0.11101390254573 140.908 12 Pr 0.91681600516103 0.41681600516103 0.50000000000000 140.908 13 Pr 0.70351154705245 0.09249764450671 0.87632413645999 140.908 14 Pr 0.17281258940754 0.29648845294755 0.38898609745427 140.908 15 Pr 0.90750235549329 0.78382649195328 0.61101390254573 140.908 16 Pr 0.21617350804672 0.82718741059246 0.12367586354001 140.908 17 Se 0.89541308568700 0.14332289441232 0.90342764839162 78.960 18 Se 0.52765334213015 0.42484697317786 0.74727858711326 78.960 19 Se 0.23989524602070 0.99198543729538 0.09657235160838 78.960 20 Se 0.51010475397930 0.10667710558768 0.25209019127468 78.960 21 Se 0.85458691431300 0.25801456270462 0.74790980872532 78.960 22 Se 0.67756838606460 0.78037475501690 0.25272141288674 78.960 23 Se 0.56305947751866 0.81544969558116 0.90894822493898 78.960 24 Se 0.07243161393540 0.82515302682214 0.60280636895230 78.960 25 Se 0.18455030441884 0.09349852935782 0.74760978193749 78.960 26 Se 0.90650147064218 0.65411125257968 0.09105177506102 78.960 27 Se 0.22234665786985 0.46962524498310 0.39719363104770 78.960 28 Se 0.17484697317786 0.77765334213015 0.24727858711326 78.960 29 Se 0.53037475501690 0.92756838606460 0.75272141288674 78.960 30 Se 0.34588874742032 0.43694052248134 0.25239021806251 78.960 31 Se 0.21962524498310 0.47234665786985 0.89719363104770 78.960 32 Se 0.74198543729538 0.48989524602070 0.59657235160838 78.960 33 Se 0.85667710558768 0.76010475397930 0.75209019127468 78.960 34 Se 0.57515302682214 0.32243161393540 0.10280636895230 78.960 35 Se 0.89332289441232 0.14541308568700 0.40342764839162 78.960 36 Se 0.84349852935782 0.43455030441884 0.24760978193749 78.960 37 Se 0.18694052248134 0.59588874742032 0.75239021806250 78.960 38 Se 0.00801456270462 0.10458691431300 0.24790980872532 78.960 39 Se 0.40411125257968 0.15650147064218 0.59105177506102 78.960 40 Se 0.56544969558116 0.81305947751866 0.40894822493898 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.857011070000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.857011070000002 0.000000000000000 c 0.000000000000000 0.000000000000000 26.563488750000001 Atomic positions (fractional): 1 Pr 0.00000000000000 0.50000000000000 0.08318399483897 140.908 > 1 2 Pr 0.61877636953117 0.25000000000000 0.12500000000000 140.908 > 2 3 Pr 0.74366901950286 0.63265511695713 0.20984252754958 140.908 > 3 4 Pr 0.00000000000000 0.00000000000000 0.16681600516103 140.908 > 4 5 Pr 0.25633098049714 0.36734488304287 0.20984252754958 140.908 > 5 6 Pr 0.38122363046883 0.75000000000000 0.12500000000000 140.908 > 6 7 Pr 0.13265511695713 0.75633098049714 0.29015747245042 140.908 > 7 8 Pr 0.25000000000000 0.11877636953117 0.37500000000000 140.908 > 8 9 Pr 0.50000000000000 0.50000000000000 0.33318399483897 140.908 > 9 10 Pr 0.75000000000000 0.88122363046883 0.37500000000000 140.908 > 10 11 Pr 0.86734488304287 0.24366901950286 0.29015747245042 140.908 > 11 12 Pr 0.00000000000000 0.50000000000000 0.41681600516103 140.908 > 12 13 Pr 0.63265511695713 0.24366901950286 0.45984252754958 140.908 > 13 14 Pr 0.25633098049714 0.13265511695713 0.04015747245041 140.908 > 14 15 Pr 0.74366901950286 0.86734488304287 0.04015747245041 140.908 > 15 16 Pr 0.36734488304287 0.75633098049714 0.45984252754958 140.908 > 16 17 Pr 0.50000000000000 0.00000000000000 0.58318399483897 140.908 > 1 18 Pr 0.11877636953117 0.75000000000000 0.62500000000000 140.908 > 2 19 Pr 0.24366901950286 0.13265511695713 0.70984252754958 140.908 > 3 20 Pr 0.50000000000000 0.50000000000000 0.66681600516103 140.908 > 4 21 Pr 0.75633098049714 0.86734488304287 0.70984252754958 140.908 > 5 22 Pr 0.88122363046883 0.25000000000000 0.62500000000000 140.908 > 6 23 Pr 0.63265511695713 0.25633098049714 0.79015747245042 140.908 > 7 24 Pr 0.75000000000000 0.61877636953117 0.87500000000000 140.908 > 8 25 Pr 0.00000000000000 0.00000000000000 0.83318399483897 140.908 > 9 26 Pr 0.25000000000000 0.38122363046883 0.87500000000000 140.908 > 10 27 Pr 0.36734488304287 0.74366901950286 0.79015747245042 140.908 > 11 28 Pr 0.50000000000000 0.00000000000000 0.91681600516103 140.908 > 12 29 Pr 0.13265511695713 0.74366901950286 0.95984252754958 140.908 > 13 30 Pr 0.75633098049714 0.63265511695713 0.54015747245042 140.908 > 14 31 Pr 0.24366901950286 0.36734488304287 0.54015747245042 140.908 > 15 32 Pr 0.86734488304287 0.25633098049714 0.95984252754958 140.908 > 16 33 Se 0.07566872855847 0.82775891983315 0.06765416585385 78.960 > 33 34 Se 0.32223610908048 0.42504247803278 0.10261086409738 78.960 > 34 35 Se 0.92433127144153 0.17224108016685 0.06765416585385 78.960 > 35 36 Se 0.92433127144153 0.32775891983315 0.18234583414615 78.960 > 36 37 Se 0.07566872855847 0.67224108016685 0.18234583414615 78.960 > 37 38 Se 0.67776389091952 0.57495752196722 0.10261086409738 78.960 > 38 39 Se 0.58066922150074 0.32827900343824 0.23478047408042 78.960 > 39 40 Se 0.67776389091952 0.92504247803278 0.14738913590262 78.960 > 40 41 Se 0.82827900343824 0.91933077849926 0.26521952591958 78.960 > 41 42 Se 0.41933077849926 0.67172099656176 0.23478047408042 78.960 > 42 43 Se 0.32223610908048 0.07495752196722 0.14738913590262 78.960 > 43 44 Se 0.42504247803278 0.82223610908048 0.35261086409738 78.960 > 44 45 Se 0.57495752196722 0.17776389091952 0.35261086409738 78.960 > 45 46 Se 0.17172099656176 0.08066922150074 0.26521952591958 78.960 > 46 47 Se 0.07495752196722 0.82223610908048 0.39738913590262 78.960 > 47 48 Se 0.17224108016685 0.42433127144153 0.31765416585385 78.960 > 48 49 Se 0.32775891983315 0.42433127144153 0.43234583414615 78.960 > 49 50 Se 0.92504247803278 0.17776389091952 0.39738913590262 78.960 > 50 51 Se 0.82775891983315 0.57566872855847 0.31765416585385 78.960 > 51 52 Se 0.41933077849926 0.82827900343824 0.01521952591958 78.960 > 52 53 Se 0.58066922150074 0.17172099656176 0.01521952591958 78.960 > 53 54 Se 0.67224108016685 0.57566872855847 0.43234583414615 78.960 > 54 55 Se 0.67172099656176 0.91933077849926 0.48478047408042 78.960 > 55 56 Se 0.32827900343824 0.08066922150074 0.48478047408042 78.960 > 56 57 Se 0.57566872855847 0.32775891983315 0.56765416585385 78.960 > 33 58 Se 0.82223610908048 0.92504247803278 0.60261086409738 78.960 > 34 59 Se 0.42433127144153 0.67224108016685 0.56765416585385 78.960 > 35 60 Se 0.42433127144153 0.82775891983315 0.68234583414615 78.960 > 36 61 Se 0.57566872855847 0.17224108016685 0.68234583414615 78.960 > 37 62 Se 0.17776389091952 0.07495752196722 0.60261086409738 78.960 > 38 63 Se 0.08066922150074 0.82827900343824 0.73478047408042 78.960 > 39 64 Se 0.17776389091952 0.42504247803278 0.64738913590262 78.960 > 40 65 Se 0.32827900343824 0.41933077849926 0.76521952591958 78.960 > 41 66 Se 0.91933077849926 0.17172099656176 0.73478047408042 78.960 > 42 67 Se 0.82223610908048 0.57495752196722 0.64738913590262 78.960 > 43 68 Se 0.92504247803278 0.32223610908048 0.85261086409738 78.960 > 44 69 Se 0.07495752196722 0.67776389091952 0.85261086409738 78.960 > 45 70 Se 0.67172099656176 0.58066922150074 0.76521952591958 78.960 > 46 71 Se 0.57495752196722 0.32223610908048 0.89738913590262 78.960 > 47 72 Se 0.67224108016685 0.92433127144153 0.81765416585385 78.960 > 48 73 Se 0.82775891983315 0.92433127144153 0.93234583414615 78.960 > 49 74 Se 0.42504247803278 0.67776389091952 0.89738913590262 78.960 > 50 75 Se 0.32775891983315 0.07566872855847 0.81765416585385 78.960 > 51 76 Se 0.91933077849926 0.32827900343824 0.51521952591958 78.960 > 52 77 Se 0.08066922150074 0.67172099656176 0.51521952591958 78.960 > 53 78 Se 0.17224108016685 0.07566872855847 0.93234583414615 78.960 > 54 79 Se 0.17172099656176 0.41933077849926 0.98478047408042 78.960 > 55 80 Se 0.82827900343824 0.58066922150074 0.98478047408042 78.960 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.0467718 0.0000000 0.0000000 0.0000000 11.0467718 0.0000000 0.0000000 0.0000000 10.5600673 -------------------------- Born effective charges -------------------------- 1 Pr 3.7835737 0.1796488 0.0000000 -0.3287129 4.1399640 0.0000000 0.0000000 0.0000000 4.3976062 2 Pr 4.6612463 0.0000000 0.0000000 0.0000000 4.4361096 0.8205905 0.0000000 0.5322462 4.0980530 3 Pr 4.2050543 0.2746310 0.0094740 0.2874574 3.9399881 0.0751477 -0.0415667 0.1080015 3.7791703 4 Pr 3.7835737 -0.1796488 0.0000000 0.3287129 4.1399640 0.0000000 0.0000000 0.0000000 4.3976062 5 Pr 4.2050543 0.2746310 -0.0094740 0.2874574 3.9399881 -0.0751477 0.0415667 -0.1080015 3.7791703 6 Pr 4.6612463 0.0000000 0.0000000 0.0000000 4.4361096 -0.8205905 0.0000000 -0.5322462 4.0980530 7 Pr 3.9399881 -0.2874574 -0.0751477 -0.2746310 4.2050543 0.0094740 -0.1080015 -0.0415667 3.7791703 8 Pr 4.4361096 0.0000000 0.8205905 0.0000000 4.6612463 0.0000000 0.5322462 0.0000000 4.0980530 9 Pr 4.1399640 -0.3287129 0.0000000 0.1796488 3.7835737 0.0000000 0.0000000 0.0000000 4.3976062 10 Pr 4.4361096 0.0000000 -0.8205905 0.0000000 4.6612463 0.0000000 -0.5322462 0.0000000 4.0980530 11 Pr 3.9399881 -0.2874574 0.0751477 -0.2746310 4.2050543 -0.0094740 0.1080015 0.0415667 3.7791703 12 Pr 4.1399640 0.3287129 0.0000000 -0.1796488 3.7835737 0.0000000 0.0000000 0.0000000 4.3976062 13 Pr 3.9399881 0.2874574 0.0751477 0.2746310 4.2050543 0.0094740 0.1080015 -0.0415667 3.7791703 14 Pr 4.2050543 -0.2746310 0.0094740 -0.2874574 3.9399881 -0.0751477 -0.0415667 -0.1080015 3.7791703 15 Pr 4.2050543 -0.2746310 -0.0094740 -0.2874574 3.9399881 0.0751477 0.0415667 0.1080015 3.7791703 16 Pr 3.9399881 0.2874574 -0.0751477 0.2746310 4.2050543 -0.0094740 -0.1080015 0.0415667 3.7791703 17 Se -2.7953152 -0.1369388 -0.1977648 -0.2690375 -2.8888703 -0.0924614 -0.3100253 -0.1369406 -2.7248394 18 Se -2.9091361 0.2442243 -0.2895635 0.3112547 -3.0653504 -0.2253144 -0.3011037 -0.4718239 -2.1114569 19 Se -2.7953152 -0.1369388 0.1977648 -0.2690375 -2.8888703 0.0924614 0.3100253 0.1369406 -2.7248394 20 Se -2.7953152 0.1369388 -0.1977648 0.2690375 -2.8888703 0.0924614 -0.3100253 0.1369406 -2.7248394 21 Se -2.7953152 0.1369388 0.1977648 0.2690375 -2.8888703 -0.0924614 0.3100253 -0.1369406 -2.7248394 22 Se -2.9091361 0.2442243 0.2895635 0.3112547 -3.0653504 0.2253144 0.3011037 0.4718239 -2.1114569 23 Se -3.3590765 0.3112077 -0.2564349 0.0406183 -1.6377406 -0.4866177 -0.4104647 -0.4443830 -3.1907036 24 Se -2.9091361 -0.2442243 -0.2895635 -0.3112547 -3.0653504 0.2253144 -0.3011037 0.4718239 -2.1114569 25 Se -1.6377406 -0.0406183 0.4866177 -0.3112077 -3.3590765 -0.2564349 0.4443830 -0.4104647 -3.1907036 26 Se -3.3590765 0.3112077 0.2564349 0.0406183 -1.6377406 0.4866177 0.4104647 0.4443830 -3.1907036 27 Se -2.9091361 -0.2442243 0.2895635 -0.3112547 -3.0653504 -0.2253144 0.3011037 -0.4718239 -2.1114569 28 Se -3.0653504 0.3112547 -0.2253144 0.2442243 -2.9091361 -0.2895635 -0.4718239 -0.3011037 -2.1114569 29 Se -3.0653504 0.3112547 0.2253144 0.2442243 -2.9091361 0.2895635 0.4718239 0.3011037 -2.1114569 30 Se -1.6377406 -0.0406183 -0.4866177 -0.3112077 -3.3590765 0.2564349 -0.4443830 0.4104647 -3.1907036 31 Se -3.0653504 -0.3112547 -0.2253144 -0.2442243 -2.9091361 0.2895635 -0.4718239 0.3011037 -2.1114569 32 Se -2.8888703 -0.2690375 0.0924614 -0.1369388 -2.7953152 0.1977648 0.1369406 0.3100253 -2.7248394 33 Se -2.8888703 0.2690375 0.0924614 0.1369388 -2.7953152 -0.1977648 0.1369406 -0.3100253 -2.7248394 34 Se -3.0653504 -0.3112547 0.2253144 -0.2442243 -2.9091361 -0.2895635 0.4718239 -0.3011037 -2.1114569 35 Se -2.8888703 -0.2690375 -0.0924614 -0.1369388 -2.7953152 -0.1977648 -0.1369406 -0.3100253 -2.7248394 36 Se -3.3590765 -0.3112077 -0.2564349 -0.0406183 -1.6377406 0.4866177 -0.4104647 0.4443830 -3.1907036 37 Se -3.3590765 -0.3112077 0.2564349 -0.0406183 -1.6377406 -0.4866177 0.4104647 -0.4443830 -3.1907036 38 Se -2.8888703 0.2690375 -0.0924614 0.1369388 -2.7953152 0.1977648 -0.1369406 0.3100253 -2.7248394 39 Se -1.6377406 0.0406183 0.4866177 0.3112077 -3.3590765 0.2564349 0.4443830 0.4104647 -3.1907036 40 Se -1.6377406 0.0406183 -0.4866177 0.3112077 -3.3590765 -0.2564349 -0.4443830 -0.4104647 -3.1907036 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 -0.000 0.000) 0.000 1.505 ( 0.000 -0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 -0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.298 ( -0.000 -0.000 0.000) 0.000 2.310 ( 0.000 -0.000 0.000) 0.000 2.310 ( 0.000 -0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 -0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.447 ( -0.000 -0.000 0.000) 0.000 2.501 ( 0.000 -0.000 0.000) 0.000 2.522 ( 0.000 -0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 -0.000 0.000) 0.000 2.601 ( 0.000 -0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 -0.000 0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 -0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 -0.000 0.000) 0.000 2.978 ( 0.000 -0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.039 ( -0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 -0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 -0.000 0.000) 0.000 3.282 ( 0.000 -0.000 0.000) 0.000 3.282 ( 0.000 -0.000 0.000) 0.000 3.358 ( 0.000 -0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 -0.000 0.000) 0.000 3.465 ( 0.000 -0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 -0.000 0.000) 0.000 3.618 ( -0.000 -0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.756 ( -0.000 0.000 0.000) 0.000 3.757 ( -0.000 0.000 0.000) 0.000 3.777 ( 0.000 -0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 -0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.062 ( -0.000 0.000 0.000) 0.000 4.065 ( 0.000 -0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 -0.000 0.000) 0.000 4.178 ( 0.000 -0.000 0.000) 0.000 4.178 ( 0.000 -0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 -0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.332 ( 0.000 -0.000 0.000) 0.000 4.387 ( 0.000 -0.000 0.000) 0.000 4.387 ( 0.000 -0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 -0.000 0.000) 0.000 4.478 ( 0.000 -0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.568 ( -0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.630 ( -0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 -0.000 0.000) 0.000 4.780 ( 0.000 -0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.890 ( -0.000 -0.000 0.000) 0.000 4.896 ( 0.000 0.000 0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.048 ( -0.000 -0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 -0.000 0.000) 0.000 5.109 ( 0.000 -0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 -0.000 0.000) 0.000 5.287 ( 0.000 -0.000 0.000) 0.000 5.287 ( -0.000 0.000 0.000) 0.000 5.307 ( 0.000 -0.000 0.000) 0.000 5.307 ( 0.000 -0.000 0.000) 0.000 5.361 ( -0.000 -0.000 0.000) 0.000 5.413 ( 0.000 -0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.518 ( -0.000 -0.000 0.000) 0.000 5.568 ( 0.000 0.000 0.000) 0.000 5.716 ( 0.000 -0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.000 -0.000 -0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.973 ( -0.000 0.000 0.000) 0.000 1.975 ( 0.000 -0.000 -0.000) 0.000 2.094 ( -0.000 -0.000 -0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.184 ( -0.000 -0.000 -0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 -0.000 -0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 -0.000 -0.000) 0.000 2.387 ( 0.000 -0.000 -0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 -0.000 -0.000) 0.000 2.505 ( -0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 -0.000 -0.000) 0.000 2.692 ( 0.000 -0.000 -0.000) 0.000 2.693 ( -0.000 0.000 0.000) 0.000 2.779 ( 0.000 -0.000 -0.000) 0.000 2.786 ( -0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.969 ( -0.000 0.000 0.000) 0.000 2.972 ( 0.000 -0.000 -0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 -0.000 -0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.222 ( -0.000 0.000 0.000) 0.000 3.231 ( 0.000 -0.000 -0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.320 ( -0.000 0.000 0.000) 0.000 3.353 ( -0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.575 ( -0.000 -0.000 -0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 -0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 -0.000) 0.000 3.818 ( -0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.953 ( -0.000 -0.000 -0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.207 ( -0.000 -0.000 -0.000) 0.000 4.263 ( -0.000 0.000 0.000) 0.000 4.266 ( 0.000 -0.000 -0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 -0.000 -0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.395 ( -0.000 -0.000 -0.000) 0.000 4.425 ( -0.000 0.000 0.000) 0.000 4.436 ( 0.000 -0.000 -0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.498 ( 0.000 -0.000 -0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.600 ( 0.000 -0.000 -0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 -0.000 -0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.905 ( -0.000 -0.000 -0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 -0.000 -0.000) 0.000 4.970 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.033 ( 0.000 0.000 0.000) 0.000 5.048 ( -0.000 -0.000 -0.000) 0.000 5.084 ( 0.000 -0.000 -0.000) 0.000 5.086 ( -0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 -0.000 -0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.210 ( 0.000 0.000 0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.395 ( -0.000 -0.000 -0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.465 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 5.672 ( -0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.818 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 14.875 14.875 0.000) 21.036 0.604 ( 15.732 15.732 0.000) 22.248 0.988 ( 24.779 24.779 0.000) 35.043 1.542 ( 0.691 0.691 0.000) 0.977 1.595 ( 3.849 3.849 0.000) 5.443 1.642 ( 3.695 3.695 0.000) 5.225 1.671 ( 4.284 4.284 0.000) 6.059 1.869 ( -4.355 -4.355 0.000) 6.159 1.924 ( -3.411 -3.411 0.000) 4.824 1.951 ( -3.228 -3.228 0.000) 4.565 2.017 ( -1.449 -1.449 0.000) 2.049 2.045 ( -3.408 -3.408 0.000) 4.820 2.130 ( 1.985 1.985 0.000) 2.807 2.185 ( 1.163 1.163 0.000) 1.645 2.214 ( -3.535 -3.535 0.000) 4.999 2.291 ( -1.965 -1.965 0.000) 2.779 2.330 ( 0.481 0.481 0.000) 0.680 2.377 ( -0.751 -0.751 0.000) 1.062 2.377 ( -0.470 -0.470 0.000) 0.665 2.407 ( -3.080 -3.080 0.000) 4.355 2.409 ( 4.298 4.298 0.000) 6.078 2.504 ( 1.054 1.054 -0.000) 1.491 2.555 ( 2.127 2.127 0.000) 3.009 2.578 ( 2.312 2.312 0.000) 3.270 2.578 ( 2.641 2.641 0.000) 3.736 2.638 ( 1.857 1.857 0.000) 2.626 2.711 ( 3.976 3.976 0.000) 5.623 2.740 ( 2.613 2.613 0.000) 3.696 2.742 ( 1.732 1.732 0.000) 2.449 2.767 ( 0.175 0.175 0.000) 0.247 2.806 ( -0.062 -0.062 0.000) 0.088 2.864 ( 2.663 2.663 0.000) 3.766 2.866 ( -1.244 -1.244 0.000) 1.760 2.913 ( 0.150 0.150 0.000) 0.212 2.990 ( 0.001 0.001 0.000) 0.002 3.001 ( 1.985 1.985 -0.000) 2.807 3.018 ( -0.708 -0.708 0.000) 1.001 3.051 ( 0.497 0.497 0.000) 0.703 3.056 ( -0.375 -0.375 0.000) 0.530 3.065 ( 0.708 0.708 0.000) 1.002 3.156 ( 1.133 1.133 -0.000) 1.602 3.187 ( 1.109 1.109 0.000) 1.569 3.230 ( -1.787 -1.787 0.000) 2.527 3.237 ( -0.614 -0.614 0.000) 0.868 3.260 ( -1.447 -1.447 0.000) 2.047 3.296 ( 1.300 1.300 0.000) 1.839 3.362 ( 0.937 0.937 0.000) 1.326 3.389 ( -0.466 -0.466 0.000) 0.660 3.421 ( -1.999 -1.999 0.000) 2.828 3.509 ( -1.671 -1.671 0.000) 2.363 3.510 ( 1.676 1.676 0.000) 2.371 3.534 ( -1.358 -1.358 0.000) 1.920 3.541 ( -2.149 -2.149 0.000) 3.039 3.637 ( -2.685 -2.685 0.000) 3.797 3.644 ( 0.060 0.060 0.000) 0.085 3.676 ( -3.358 -3.358 0.000) 4.749 3.700 ( -1.508 -1.508 0.000) 2.133 3.715 ( -0.252 -0.252 -0.000) 0.356 3.762 ( -1.072 -1.072 0.000) 1.516 3.799 ( 0.196 0.196 0.000) 0.277 3.863 ( -3.929 -3.929 0.000) 5.556 3.874 ( -1.357 -1.357 0.000) 1.920 3.914 ( -0.362 -0.362 0.000) 0.512 3.952 ( -3.016 -3.016 0.000) 4.265 3.992 ( -2.581 -2.581 0.000) 3.650 4.014 ( -4.154 -4.154 0.000) 5.875 4.034 ( -1.847 -1.847 0.000) 2.611 4.101 ( -2.515 -2.515 0.000) 3.557 4.114 ( -2.134 -2.134 0.000) 3.018 4.129 ( -3.595 -3.595 0.000) 5.085 4.133 ( -2.561 -2.561 0.000) 3.622 4.188 ( -4.556 -4.556 0.000) 6.443 4.200 ( -2.026 -2.026 0.000) 2.865 4.218 ( -2.792 -2.792 0.000) 3.948 4.237 ( -4.101 -4.101 0.000) 5.800 4.254 ( -2.036 -2.036 0.000) 2.879 4.330 ( -0.646 -0.646 0.000) 0.914 4.336 ( -1.483 -1.483 0.000) 2.097 4.366 ( 0.741 0.741 0.000) 1.048 4.373 ( -0.720 -0.720 0.000) 1.018 4.421 ( -1.923 -1.923 0.000) 2.720 4.481 ( -0.063 -0.063 0.000) 0.089 4.505 ( -0.986 -0.986 0.000) 1.395 4.540 ( 2.384 2.384 0.000) 3.371 4.562 ( 3.912 3.912 0.000) 5.532 4.578 ( -3.876 -3.876 0.000) 5.481 4.603 ( 0.034 0.034 0.000) 0.048 4.614 ( 0.932 0.932 0.000) 1.318 4.714 ( 1.521 1.521 0.000) 2.151 4.716 ( 2.120 2.120 0.000) 2.998 4.743 ( 2.705 2.705 0.000) 3.826 4.790 ( 2.172 2.172 0.000) 3.072 4.821 ( 4.436 4.436 -0.000) 6.273 4.853 ( -0.069 -0.069 0.000) 0.097 4.894 ( 1.345 1.345 0.000) 1.901 4.938 ( 0.834 0.834 0.000) 1.180 4.946 ( 2.956 2.956 0.000) 4.180 4.974 ( 3.444 3.444 0.000) 4.871 5.009 ( 0.012 0.012 0.000) 0.017 5.015 ( 2.072 2.072 0.000) 2.930 5.103 ( 1.190 1.190 0.000) 1.683 5.115 ( 1.573 1.573 0.000) 2.224 5.133 ( 2.259 2.259 0.000) 3.195 5.161 ( -0.797 -0.797 0.000) 1.128 5.178 ( 2.866 2.866 0.000) 4.053 5.232 ( 1.344 1.344 0.000) 1.900 5.277 ( -0.865 -0.865 0.000) 1.224 5.289 ( 0.462 0.462 0.000) 0.654 5.299 ( -1.118 -1.118 -0.000) 1.581 5.320 ( 1.495 1.495 0.000) 2.114 5.424 ( 1.822 1.822 -0.000) 2.576 5.440 ( -0.393 -0.393 0.000) 0.556 5.455 ( 1.155 1.155 0.000) 1.634 5.465 ( 0.767 0.767 0.000) 1.085 5.484 ( -0.762 -0.762 0.000) 1.078 5.496 ( 1.966 1.966 0.000) 2.781 5.561 ( -0.462 -0.462 0.000) 0.654 5.696 ( -1.011 -1.011 0.000) 1.429 5.878 ( -4.041 -4.041 0.000) 5.715 5.998 ( -4.281 -4.281 0.000) 6.054 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -13.371 11.349 -8.518) 19.497 1.016 ( -14.971 8.614 -10.276) 20.097 1.390 ( -1.394 5.865 8.847) 10.705 1.469 ( -6.630 4.782 9.216) 12.319 1.593 ( 3.003 4.264 5.122) 7.310 1.618 ( 6.104 5.773 3.266) 9.014 1.727 ( -13.499 6.836 -8.142) 17.183 1.858 ( 1.312 -1.036 -4.146) 4.470 1.896 ( -1.984 -1.836 -2.227) 3.502 1.930 ( -1.880 -4.379 -2.989) 5.626 2.052 ( 2.857 0.602 -5.624) 6.337 2.125 ( -0.972 -0.447 -6.320) 6.410 2.142 ( 0.872 -4.046 0.884) 4.232 2.184 ( -0.427 -2.710 -0.670) 2.824 2.228 ( 0.704 -1.112 -1.475) 1.977 2.261 ( 1.274 -2.594 0.761) 2.989 2.315 ( 2.108 -2.185 2.646) 4.027 2.336 ( -0.405 -1.588 1.356) 2.127 2.379 ( -3.212 -0.588 -1.749) 3.704 2.436 ( -0.749 3.137 -1.031) 3.386 2.489 ( -2.362 1.771 0.141) 2.955 2.515 ( -0.605 0.808 -0.519) 1.135 2.544 ( -0.564 1.646 6.302) 6.538 2.592 ( -1.884 2.589 1.531) 3.549 2.620 ( -4.480 3.265 3.839) 6.743 2.636 ( 0.021 3.873 2.737) 4.742 2.652 ( -2.488 1.004 4.211) 4.994 2.697 ( -0.817 1.067 3.976) 4.197 2.723 ( 0.329 1.086 2.950) 3.160 2.754 ( -3.739 1.776 5.072) 6.547 2.797 ( -1.589 2.464 0.945) 3.080 2.840 ( -2.234 -0.400 2.128) 3.111 2.892 ( 0.573 2.408 -2.223) 3.327 2.926 ( -1.596 2.870 0.312) 3.299 2.966 ( -1.885 0.700 0.052) 2.012 2.999 ( 3.624 1.725 0.453) 4.039 3.027 ( 0.342 0.778 -1.334) 1.581 3.064 ( 1.000 0.672 -0.071) 1.207 3.085 ( 0.365 -0.719 0.435) 0.916 3.096 ( -0.305 -1.631 -0.151) 1.666 3.125 ( 3.285 0.315 -2.148) 3.938 3.161 ( 0.415 0.705 -0.617) 1.025 3.226 ( 0.896 0.531 -0.946) 1.407 3.242 ( 0.089 0.259 1.200) 1.231 3.268 ( -1.300 0.000 0.136) 1.307 3.322 ( 1.604 -1.611 -0.070) 2.275 3.341 ( -2.037 0.926 1.146) 2.514 3.395 ( -0.778 -1.457 0.386) 1.696 3.423 ( 3.512 0.296 -1.678) 3.904 3.463 ( 1.989 -1.791 -0.162) 2.681 3.490 ( 2.339 -1.423 -0.837) 2.863 3.522 ( -1.060 -2.481 0.003) 2.698 3.547 ( -0.144 0.265 -1.396) 1.428 3.594 ( 1.675 0.510 -0.459) 1.810 3.619 ( 0.982 -0.883 0.208) 1.337 3.643 ( 2.999 -1.026 -0.175) 3.174 3.671 ( 1.160 -2.267 -0.890) 2.697 3.721 ( 1.883 1.123 -0.114) 2.196 3.737 ( 3.279 0.831 -0.593) 3.434 3.779 ( 0.521 -0.468 0.927) 1.162 3.797 ( 3.605 0.442 -1.669) 3.997 3.819 ( 2.490 0.355 -0.695) 2.609 3.879 ( 2.522 -1.413 -0.744) 2.985 3.896 ( 3.129 -2.208 0.223) 3.836 3.927 ( 2.156 -2.854 -0.974) 3.707 3.967 ( 1.979 -3.442 -1.039) 4.104 4.008 ( 2.411 -3.376 -1.234) 4.329 4.031 ( 4.896 -2.381 0.706) 5.490 4.054 ( 1.705 -5.878 -0.090) 6.121 4.092 ( 1.951 -5.381 1.891) 6.029 4.129 ( 1.143 -6.000 -0.299) 6.115 4.149 ( 0.346 -7.622 -2.010) 7.890 4.162 ( 0.578 -5.072 -1.676) 5.373 4.205 ( 0.530 -4.139 0.896) 4.268 4.226 ( -0.076 -4.678 -1.917) 5.056 4.250 ( 0.068 -3.350 -1.449) 3.650 4.299 ( 0.663 0.007 0.652) 0.930 4.338 ( -0.079 0.873 0.116) 0.884 4.358 ( 0.639 0.101 2.966) 3.036 4.374 ( 0.172 -0.790 3.208) 3.308 4.399 ( -1.085 -0.085 -0.478) 1.188 4.407 ( -0.832 -0.169 0.041) 0.850 4.446 ( -0.664 -0.830 -0.287) 1.101 4.505 ( 1.352 1.889 1.279) 2.652 4.542 ( 0.767 0.557 1.295) 1.605 4.573 ( 1.947 2.848 0.842) 3.551 4.600 ( -2.028 -0.247 3.321) 3.899 4.654 ( -0.106 -1.270 -2.181) 2.526 4.724 ( -1.475 2.878 0.990) 3.382 4.765 ( -1.085 4.004 0.110) 4.150 4.779 ( -2.278 3.636 -1.101) 4.430 4.846 ( -2.616 1.522 -0.122) 3.029 4.876 ( -1.606 1.694 -1.074) 2.570 4.893 ( -2.201 2.385 1.001) 3.396 4.912 ( -3.909 1.892 2.267) 4.899 4.953 ( -0.608 1.123 2.042) 2.408 4.976 ( -2.066 1.218 0.867) 2.550 4.997 ( -1.798 2.185 2.044) 3.491 5.040 ( -1.044 2.100 -1.663) 2.875 5.057 ( -0.958 2.755 -1.292) 3.190 5.100 ( 0.243 2.211 0.686) 2.328 5.125 ( 0.308 1.152 -0.783) 1.426 5.145 ( 0.292 0.376 0.118) 0.490 5.181 ( -1.863 0.071 1.185) 2.209 5.221 ( 2.468 1.868 -1.006) 3.255 5.249 ( -0.679 1.486 -0.445) 1.693 5.262 ( 0.061 -0.316 -0.815) 0.876 5.288 ( 0.759 0.149 -0.295) 0.828 5.316 ( 0.757 1.840 -0.892) 2.180 5.350 ( -0.482 1.224 -1.000) 1.652 5.391 ( -0.727 0.031 1.900) 2.035 5.425 ( -1.124 0.563 0.907) 1.550 5.475 ( -0.206 -0.088 -0.852) 0.881 5.502 ( 0.087 -0.112 -0.207) 0.251 5.536 ( -3.084 0.926 -0.806) 3.320 5.558 ( -1.284 1.473 -1.323) 2.360 5.569 ( -1.999 -1.053 -0.815) 2.402 5.681 ( -3.231 -2.267 1.353) 4.172 5.786 ( 6.571 -3.185 -0.750) 7.340 5.884 ( 5.790 -4.245 1.566) 7.348 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 13.729 13.729 0.000) 19.416 1.172 ( 14.161 14.161 0.000) 20.027 1.578 ( 1.200 1.200 0.000) 1.696 1.596 ( 2.005 2.005 0.000) 2.835 1.738 ( -1.378 -1.378 0.000) 1.948 1.774 ( 0.943 0.943 0.000) 1.333 1.806 ( -0.669 -0.669 0.000) 0.947 1.868 ( 3.235 3.235 0.000) 4.576 1.874 ( 1.705 1.705 0.000) 2.412 1.893 ( 9.173 9.173 0.000) 12.973 1.972 ( 0.572 0.572 0.000) 0.810 2.016 ( 3.131 3.131 0.000) 4.427 2.029 ( -7.141 -7.141 0.000) 10.100 2.109 ( -1.056 -1.056 0.000) 1.493 2.113 ( -3.509 -3.509 0.000) 4.962 2.227 ( -3.413 -3.413 0.000) 4.827 2.282 ( -0.876 -0.876 0.000) 1.239 2.352 ( -0.787 -0.787 0.000) 1.113 2.364 ( 4.918 4.918 0.000) 6.956 2.499 ( 4.471 4.471 0.000) 6.323 2.540 ( 0.840 0.840 0.000) 1.188 2.550 ( 2.474 2.474 -0.000) 3.499 2.576 ( -0.456 -0.456 0.000) 0.645 2.675 ( -1.221 -1.221 0.000) 1.727 2.685 ( 2.294 2.294 0.000) 3.244 2.697 ( -0.304 -0.304 0.000) 0.431 2.732 ( -0.095 -0.095 0.000) 0.135 2.755 ( 0.498 0.498 0.000) 0.704 2.788 ( 0.565 0.565 0.000) 0.799 2.816 ( 0.197 0.197 0.000) 0.278 2.860 ( 3.631 3.631 0.000) 5.135 2.892 ( 2.212 2.212 0.000) 3.128 2.912 ( -0.276 -0.276 0.000) 0.390 2.934 ( -2.451 -2.451 0.000) 3.466 2.977 ( 2.742 2.742 0.000) 3.878 3.041 ( -0.579 -0.579 0.000) 0.818 3.047 ( 0.277 0.277 0.000) 0.392 3.083 ( 2.319 2.319 0.000) 3.280 3.105 ( 2.969 2.969 0.000) 4.198 3.108 ( 0.767 0.767 0.000) 1.085 3.127 ( -0.520 -0.520 0.000) 0.735 3.168 ( 0.663 0.663 0.000) 0.938 3.208 ( -1.244 -1.244 0.000) 1.759 3.228 ( -1.863 -1.863 0.000) 2.635 3.252 ( -0.010 -0.010 0.000) 0.014 3.296 ( -1.731 -1.731 0.000) 2.448 3.367 ( -0.244 -0.244 0.000) 0.345 3.374 ( 0.177 0.177 0.000) 0.251 3.404 ( -1.860 -1.860 0.000) 2.630 3.423 ( 1.169 1.169 0.000) 1.653 3.436 ( 0.881 0.881 0.000) 1.246 3.519 ( -2.893 -2.893 0.000) 4.091 3.524 ( 0.275 0.275 0.000) 0.389 3.558 ( -1.798 -1.798 0.000) 2.542 3.590 ( -2.394 -2.394 0.000) 3.386 3.630 ( 1.756 1.756 0.000) 2.484 3.676 ( -1.905 -1.905 0.000) 2.694 3.706 ( 0.245 0.245 0.000) 0.347 3.726 ( -3.170 -3.170 0.000) 4.483 3.762 ( -1.974 -1.974 0.000) 2.792 3.765 ( -0.822 -0.822 0.000) 1.163 3.790 ( -1.963 -1.963 0.000) 2.777 3.850 ( -0.682 -0.682 0.000) 0.965 3.851 ( -2.449 -2.449 0.000) 3.464 3.877 ( -2.310 -2.310 0.000) 3.267 3.926 ( -5.694 -5.694 0.000) 8.053 3.932 ( -4.615 -4.615 0.000) 6.526 3.934 ( -3.414 -3.414 0.000) 4.828 3.943 ( -4.979 -4.979 0.000) 7.041 3.975 ( -3.370 -3.370 0.000) 4.766 4.004 ( -2.842 -2.842 0.000) 4.019 4.035 ( -0.113 -0.113 0.000) 0.160 4.070 ( -1.131 -1.131 0.000) 1.600 4.148 ( -1.654 -1.654 0.000) 2.339 4.184 ( -0.598 -0.598 0.000) 0.846 4.213 ( -0.081 -0.081 0.000) 0.114 4.263 ( -1.884 -1.884 0.000) 2.665 4.335 ( -2.540 -2.540 0.000) 3.592 4.364 ( 2.207 2.207 0.000) 3.122 4.404 ( 1.576 1.576 0.000) 2.229 4.422 ( 1.247 1.247 0.000) 1.763 4.456 ( -1.074 -1.074 0.000) 1.519 4.474 ( -0.267 -0.267 0.000) 0.378 4.492 ( 0.093 0.093 0.000) 0.131 4.549 ( -2.340 -2.340 0.000) 3.310 4.592 ( -0.668 -0.668 0.000) 0.945 4.610 ( -0.452 -0.452 0.000) 0.640 4.685 ( -2.299 -2.299 0.000) 3.251 4.758 ( 3.775 3.775 0.000) 5.339 4.796 ( 2.182 2.182 0.000) 3.086 4.837 ( 3.192 3.192 0.000) 4.515 4.867 ( 2.205 2.205 0.000) 3.118 4.879 ( 1.804 1.804 0.000) 2.551 4.967 ( -0.014 -0.014 0.000) 0.020 4.990 ( 1.426 1.426 0.000) 2.017 5.007 ( 2.337 2.337 0.000) 3.305 5.014 ( 3.012 3.012 0.000) 4.260 5.040 ( 2.112 2.112 0.000) 2.987 5.078 ( -0.377 -0.377 0.000) 0.533 5.107 ( 2.684 2.684 0.000) 3.796 5.116 ( 2.067 2.067 0.000) 2.924 5.142 ( 0.204 0.204 0.000) 0.289 5.150 ( -0.439 -0.439 -0.000) 0.621 5.171 ( -3.644 -3.644 0.000) 5.154 5.235 ( -0.528 -0.528 0.000) 0.747 5.236 ( 0.572 0.572 0.000) 0.809 5.256 ( 2.034 2.034 0.000) 2.877 5.298 ( 0.420 0.420 0.000) 0.593 5.341 ( 2.579 2.579 0.000) 3.647 5.379 ( 1.308 1.308 0.000) 1.849 5.389 ( -2.688 -2.688 0.000) 3.802 5.453 ( 0.568 0.568 0.000) 0.803 5.461 ( 1.182 1.182 0.000) 1.672 5.497 ( -1.222 -1.222 0.000) 1.728 5.539 ( -0.066 -0.066 0.000) 0.093 5.556 ( 1.899 1.899 0.000) 2.686 5.585 ( 2.422 2.422 -0.000) 3.425 5.661 ( -0.382 -0.382 0.000) 0.540 5.708 ( -3.901 -3.901 0.000) 5.517 5.813 ( -4.745 -4.745 0.000) 6.711 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -0.904 -0.904 0.000) 1.279 1.550 ( 0.904 0.904 0.000) 1.279 1.573 ( -3.467 -3.467 0.000) 4.903 1.573 ( 3.467 3.467 0.000) 4.903 1.747 ( -1.744 -1.744 0.000) 2.466 1.747 ( 1.744 1.744 0.000) 2.466 1.785 ( -1.764 -1.764 0.000) 2.495 1.785 ( 1.764 1.764 0.000) 2.495 1.831 ( -5.210 -5.210 0.000) 7.369 1.831 ( 5.210 5.210 0.000) 7.369 1.954 ( -0.921 -0.921 0.000) 1.303 1.954 ( 0.921 0.921 0.000) 1.303 2.055 ( -0.117 -0.117 0.000) 0.166 2.055 ( 0.117 0.117 0.000) 0.166 2.303 ( -4.768 -4.768 0.000) 6.743 2.303 ( 4.768 4.768 0.000) 6.743 2.330 ( -4.527 -4.527 0.000) 6.402 2.330 ( 4.527 4.527 0.000) 6.402 2.473 ( -6.777 -6.777 0.000) 9.585 2.473 ( 6.777 6.777 0.000) 9.585 2.564 ( -0.430 -0.430 0.000) 0.609 2.564 ( 0.430 0.430 0.000) 0.609 2.634 ( -0.767 -0.767 0.000) 1.085 2.634 ( 0.767 0.767 0.000) 1.085 2.683 ( -0.565 -0.565 0.000) 0.799 2.683 ( 0.565 0.565 0.000) 0.799 2.754 ( -0.351 -0.351 0.000) 0.497 2.754 ( 0.351 0.351 0.000) 0.497 2.820 ( -0.130 -0.130 0.000) 0.184 2.820 ( 0.130 0.130 0.000) 0.184 2.898 ( -0.800 -0.800 0.000) 1.131 2.898 ( 0.800 0.800 0.000) 1.131 2.976 ( -2.243 -2.243 0.000) 3.173 2.976 ( 2.243 2.243 0.000) 3.173 3.033 ( -3.992 -3.992 0.000) 5.645 3.033 ( 3.992 3.992 0.000) 5.645 3.075 ( -0.386 -0.386 0.000) 0.545 3.075 ( 0.386 0.386 0.000) 0.545 3.107 ( -1.344 -1.344 0.000) 1.901 3.107 ( 1.344 1.344 0.000) 1.901 3.145 ( -1.359 -1.359 0.000) 1.922 3.145 ( 1.359 1.359 0.000) 1.922 3.222 ( -0.937 -0.937 0.000) 1.324 3.222 ( 0.937 0.937 0.000) 1.324 3.242 ( -0.482 -0.482 0.000) 0.682 3.242 ( 0.482 0.482 0.000) 0.682 3.353 ( -1.723 -1.723 0.000) 2.437 3.353 ( 1.723 1.723 0.000) 2.437 3.390 ( -0.946 -0.946 0.000) 1.338 3.390 ( 0.946 0.946 0.000) 1.338 3.481 ( -1.817 -1.817 0.000) 2.569 3.481 ( 1.817 1.817 0.000) 2.569 3.539 ( -0.736 -0.736 0.000) 1.041 3.539 ( 0.736 0.736 0.000) 1.041 3.614 ( -0.945 -0.945 0.000) 1.337 3.614 ( 0.945 0.945 0.000) 1.337 3.639 ( -2.433 -2.433 0.000) 3.440 3.639 ( 2.433 2.433 0.000) 3.440 3.723 ( -1.572 -1.572 0.000) 2.223 3.723 ( 1.572 1.572 0.000) 2.223 3.743 ( -1.607 -1.607 0.000) 2.273 3.743 ( 1.607 1.607 -0.000) 2.273 3.759 ( -1.250 -1.250 0.000) 1.768 3.759 ( 1.250 1.250 0.000) 1.768 3.817 ( -0.089 -0.089 0.000) 0.125 3.817 ( 0.089 0.089 0.000) 0.125 3.838 ( -1.180 -1.180 0.000) 1.669 3.838 ( 1.180 1.180 0.000) 1.669 3.892 ( -1.228 -1.228 0.000) 1.736 3.892 ( 1.228 1.228 0.000) 1.736 4.000 ( -1.715 -1.715 0.000) 2.425 4.000 ( 1.715 1.715 0.000) 2.425 4.128 ( -2.230 -2.230 0.000) 3.154 4.128 ( 2.230 2.230 0.000) 3.154 4.180 ( -2.525 -2.525 0.000) 3.571 4.180 ( 2.525 2.525 0.000) 3.571 4.254 ( -1.540 -1.540 0.000) 2.178 4.254 ( 1.540 1.540 0.000) 2.178 4.412 ( -0.509 -0.509 0.000) 0.720 4.412 ( 0.509 0.509 0.000) 0.720 4.474 ( -2.034 -2.034 0.000) 2.877 4.474 ( 2.034 2.034 0.000) 2.877 4.492 ( -1.166 -1.166 -0.000) 1.649 4.492 ( 1.166 1.166 0.000) 1.649 4.534 ( -0.976 -0.976 0.000) 1.380 4.534 ( 0.976 0.976 0.000) 1.380 4.574 ( -1.303 -1.303 0.000) 1.843 4.574 ( 1.303 1.303 0.000) 1.843 4.851 ( -0.542 -0.542 0.000) 0.767 4.851 ( 0.542 0.542 0.000) 0.767 4.916 ( -1.374 -1.374 0.000) 1.944 4.916 ( 1.374 1.374 0.000) 1.944 4.966 ( -2.173 -2.173 0.000) 3.073 4.966 ( 2.173 2.173 0.000) 3.073 4.985 ( -3.898 -3.898 0.000) 5.513 4.985 ( 3.898 3.898 0.000) 5.513 5.084 ( -0.027 -0.027 0.000) 0.038 5.084 ( 0.027 0.027 0.000) 0.038 5.093 ( -0.583 -0.583 0.000) 0.824 5.093 ( 0.583 0.583 0.000) 0.824 5.138 ( -0.006 -0.006 -0.000) 0.008 5.138 ( 0.006 0.006 0.000) 0.008 5.187 ( -0.804 -0.804 0.000) 1.137 5.187 ( 0.804 0.804 0.000) 1.137 5.209 ( -0.154 -0.154 0.000) 0.218 5.209 ( 0.154 0.154 0.000) 0.218 5.303 ( -0.333 -0.333 0.000) 0.472 5.303 ( 0.333 0.333 0.000) 0.472 5.378 ( -3.250 -3.250 0.000) 4.596 5.378 ( 3.250 3.250 0.000) 4.596 5.403 ( -0.147 -0.147 0.000) 0.209 5.403 ( 0.147 0.147 0.000) 0.209 5.486 ( -0.345 -0.345 0.000) 0.488 5.486 ( 0.345 0.345 0.000) 0.488 5.558 ( -0.990 -0.990 0.000) 1.400 5.558 ( 0.990 0.990 0.000) 1.400 5.650 ( -0.802 -0.802 0.000) 1.135 5.650 ( 0.802 0.802 0.000) 1.135 5.680 ( -2.119 -2.119 0.000) 2.997 5.680 ( 2.119 2.119 0.000) 2.997 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( -19.640 -0.000 0.000) 19.640 0.404 ( -21.033 -0.000 0.000) 21.033 0.740 ( -38.363 -0.000 0.000) 38.363 1.528 ( -0.171 -0.000 0.000) 0.171 1.548 ( -4.119 -0.000 0.000) 4.119 1.597 ( 0.391 0.000 -0.000) 0.391 1.638 ( -5.342 -0.000 0.000) 5.342 1.932 ( 7.108 0.000 -0.000) 7.108 1.935 ( 3.659 0.000 -0.000) 3.659 1.986 ( 5.091 0.000 -0.000) 5.091 2.034 ( -0.695 -0.000 0.000) 0.695 2.043 ( 6.787 0.000 -0.000) 6.787 2.135 ( -4.281 -0.000 0.000) 4.281 2.200 ( -3.803 -0.000 0.000) 3.803 2.243 ( 2.819 0.000 -0.000) 2.819 2.323 ( -1.496 -0.000 0.000) 1.496 2.323 ( 1.917 0.000 -0.000) 1.917 2.352 ( -2.838 -0.000 0.000) 2.838 2.397 ( -1.851 -0.000 0.000) 1.851 2.413 ( -1.353 -0.000 0.000) 1.353 2.436 ( 3.637 0.000 -0.000) 3.637 2.462 ( -1.838 -0.000 0.000) 1.838 2.506 ( 0.447 0.000 -0.000) 0.447 2.568 ( -4.247 -0.000 0.000) 4.247 2.571 ( -0.836 -0.000 0.000) 0.836 2.634 ( -2.254 -0.000 0.000) 2.254 2.637 ( -2.228 -0.000 0.000) 2.228 2.686 ( -2.756 -0.000 0.000) 2.756 2.729 ( -6.215 -0.000 0.000) 6.215 2.781 ( 3.063 0.000 -0.000) 3.063 2.808 ( -0.835 -0.000 0.000) 0.835 2.817 ( 1.039 0.000 -0.000) 1.039 2.900 ( -1.252 -0.000 0.000) 1.252 2.920 ( -1.076 -0.000 0.000) 1.076 2.967 ( 0.082 0.000 -0.000) 0.082 2.986 ( -0.039 -0.000 0.000) 0.039 3.009 ( 1.567 0.000 -0.000) 1.567 3.047 ( -0.955 -0.000 0.000) 0.955 3.062 ( -2.144 -0.000 0.000) 2.144 3.097 ( 0.146 0.000 -0.000) 0.146 3.116 ( -3.513 -0.000 0.000) 3.513 3.178 ( -0.679 -0.000 0.000) 0.679 3.219 ( 3.786 0.000 -0.000) 3.786 3.224 ( 4.443 0.000 -0.000) 4.443 3.319 ( -2.368 -0.000 0.000) 2.368 3.324 ( 0.957 0.000 -0.000) 0.957 3.332 ( -2.285 -0.000 0.000) 2.285 3.387 ( -0.455 -0.000 0.000) 0.455 3.446 ( 2.645 0.000 -0.000) 2.645 3.469 ( -3.401 -0.000 0.000) 3.401 3.526 ( 1.353 0.000 -0.000) 1.353 3.552 ( 3.408 0.000 -0.000) 3.408 3.561 ( 2.086 0.000 -0.000) 2.086 3.632 ( 0.582 0.000 -0.000) 0.582 3.670 ( 2.086 0.000 -0.000) 2.086 3.690 ( 4.571 0.000 -0.000) 4.571 3.739 ( 3.083 0.000 -0.000) 3.083 3.742 ( 1.514 0.000 -0.000) 1.514 3.772 ( 0.488 0.000 -0.000) 0.488 3.785 ( 0.836 0.000 -0.000) 0.836 3.855 ( 3.695 0.000 -0.000) 3.695 3.882 ( 5.906 0.000 -0.000) 5.906 3.920 ( 1.713 0.000 -0.000) 1.713 3.998 ( 2.147 0.000 -0.000) 2.147 4.025 ( 4.305 0.000 -0.000) 4.305 4.054 ( 4.405 0.000 -0.000) 4.405 4.057 ( -0.234 -0.000 0.000) 0.234 4.123 ( 0.011 0.000 -0.000) 0.011 4.133 ( -1.161 -0.000 0.000) 1.161 4.168 ( 2.413 0.000 -0.000) 2.413 4.173 ( 4.434 0.000 -0.000) 4.434 4.196 ( 0.031 0.000 -0.000) 0.031 4.258 ( -0.156 -0.000 0.000) 0.156 4.284 ( 3.847 0.000 -0.000) 3.847 4.293 ( 3.043 0.000 -0.000) 3.043 4.320 ( -1.774 -0.000 0.000) 1.774 4.335 ( 2.613 0.000 -0.000) 2.613 4.346 ( 1.281 0.000 -0.000) 1.281 4.375 ( 0.199 0.000 -0.000) 0.199 4.395 ( 2.584 0.000 -0.000) 2.584 4.437 ( -1.296 -0.000 0.000) 1.296 4.451 ( 0.852 0.000 -0.000) 0.852 4.494 ( 0.748 0.000 -0.000) 0.748 4.509 ( 0.594 0.000 -0.000) 0.594 4.536 ( 0.598 0.000 -0.000) 0.598 4.590 ( -1.031 -0.000 0.000) 1.031 4.626 ( -0.906 -0.000 0.000) 0.906 4.644 ( 0.596 0.000 -0.000) 0.596 4.675 ( -0.594 -0.000 0.000) 0.594 4.678 ( -3.511 -0.000 0.000) 3.511 4.709 ( -5.269 -0.000 0.000) 5.269 4.765 ( -0.338 -0.000 0.000) 0.338 4.802 ( -2.231 -0.000 0.000) 2.231 4.844 ( 0.018 0.000 -0.000) 0.018 4.857 ( -3.338 -0.000 0.000) 3.338 4.906 ( -0.213 -0.000 0.000) 0.213 4.910 ( -2.513 -0.000 0.000) 2.513 4.944 ( -1.827 -0.000 0.000) 1.827 4.994 ( -0.313 -0.000 0.000) 0.313 5.050 ( -1.864 -0.000 0.000) 1.864 5.059 ( -0.609 -0.000 0.000) 0.609 5.082 ( -1.954 -0.000 0.000) 1.954 5.124 ( -1.327 -0.000 0.000) 1.327 5.128 ( -4.119 -0.000 0.000) 4.119 5.187 ( 0.461 0.000 -0.000) 0.461 5.211 ( -0.739 -0.000 0.000) 0.739 5.272 ( 2.153 0.000 -0.000) 2.153 5.284 ( 0.606 0.000 -0.000) 0.606 5.284 ( -0.652 -0.000 0.000) 0.652 5.348 ( -5.033 -0.000 0.000) 5.033 5.385 ( 0.207 0.000 -0.000) 0.207 5.434 ( -2.043 -0.000 0.000) 2.043 5.444 ( 1.037 0.000 -0.000) 1.037 5.458 ( 0.124 0.000 -0.000) 0.124 5.481 ( -2.208 -0.000 0.000) 2.208 5.499 ( 1.358 0.000 -0.000) 1.358 5.567 ( -0.063 -0.000 0.000) 0.063 5.710 ( 0.332 0.000 -0.000) 0.332 5.918 ( 4.299 0.000 -0.000) 4.299 6.045 ( 4.116 0.000 -0.000) 4.116 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 14.598 0.000 10.551) 18.012 0.933 ( 16.367 0.000 11.946) 20.263 1.331 ( 2.300 -0.000 -10.614) 10.861 1.424 ( 4.490 -0.000 -10.221) 11.163 1.537 ( 3.907 0.000 0.902) 4.010 1.558 ( -1.599 -0.000 -2.960) 3.364 1.656 ( 6.486 0.000 5.527) 8.522 1.875 ( -5.348 0.000 4.748) 7.152 1.932 ( 2.810 0.000 2.951) 4.075 1.959 ( -1.297 0.000 6.638) 6.763 2.027 ( -1.922 0.000 4.351) 4.757 2.131 ( 2.385 0.000 5.643) 6.126 2.198 ( 0.364 -0.000 -0.263) 0.449 2.224 ( 1.865 -0.000 -2.016) 2.747 2.232 ( -0.680 -0.000 -0.720) 0.991 2.272 ( -1.849 -0.000 -4.417) 4.788 2.339 ( 2.584 -0.000 -3.834) 4.623 2.369 ( -1.267 -0.000 -1.718) 2.135 2.389 ( 1.364 0.000 0.718) 1.542 2.403 ( 0.616 0.000 3.242) 3.300 2.482 ( 2.264 -0.000 -3.009) 3.766 2.513 ( 2.542 -0.000 -0.478) 2.586 2.517 ( 0.210 0.000 0.254) 0.329 2.555 ( 2.913 -0.000 -6.409) 7.041 2.574 ( 2.878 -0.000 -3.646) 4.645 2.613 ( 0.450 0.000 1.100) 1.188 2.645 ( 2.118 -0.000 -2.755) 3.475 2.677 ( -0.433 -0.000 -1.322) 1.391 2.710 ( 0.760 -0.000 -8.267) 8.302 2.730 ( 1.490 -0.000 -2.786) 3.160 2.782 ( 2.839 0.000 0.746) 2.936 2.816 ( 3.162 -0.000 -1.691) 3.586 2.885 ( 0.355 -0.000 -0.812) 0.886 2.896 ( 0.011 -0.000 -3.433) 3.433 2.961 ( -2.410 -0.000 0.110) 2.413 2.988 ( -1.295 0.000 1.691) 2.130 3.015 ( -1.208 0.000 1.133) 1.656 3.060 ( -0.812 0.000 0.138) 0.823 3.087 ( -2.872 -0.000 -0.444) 2.906 3.123 ( 1.417 0.000 3.116) 3.423 3.134 ( -0.322 0.000 2.195) 2.218 3.141 ( -1.106 0.000 0.410) 1.180 3.206 ( 0.582 0.000 1.036) 1.188 3.236 ( -1.138 -0.000 -0.887) 1.443 3.271 ( 1.100 -0.000 -1.804) 2.113 3.329 ( 0.802 -0.000 -2.901) 3.010 3.339 ( -1.227 0.000 0.248) 1.252 3.413 ( 1.151 -0.000 -1.791) 2.129 3.425 ( -3.934 0.000 2.493) 4.657 3.483 ( -2.593 0.000 1.245) 2.876 3.503 ( -1.337 0.000 0.727) 1.522 3.532 ( 0.645 0.000 1.684) 1.803 3.560 ( -1.903 0.000 2.070) 2.812 3.584 ( -0.514 -0.000 -0.677) 0.850 3.635 ( -1.407 -0.000 -1.962) 2.415 3.654 ( -3.972 0.000 1.796) 4.359 3.697 ( -0.613 0.000 1.546) 1.663 3.706 ( -1.935 -0.000 -1.153) 2.252 3.721 ( -3.332 0.000 0.856) 3.440 3.770 ( -3.470 0.000 0.894) 3.583 3.793 ( -0.248 0.000 1.141) 1.167 3.819 ( -2.506 0.000 0.993) 2.696 3.879 ( -4.700 0.000 0.735) 4.757 3.908 ( -3.396 -0.000 -0.306) 3.410 3.964 ( -1.856 0.000 2.561) 3.163 4.011 ( -3.895 -0.000 0.533) 3.932 4.039 ( -2.453 -0.000 -0.791) 2.577 4.086 ( -1.483 -0.000 -0.097) 1.487 4.102 ( -0.903 0.000 0.814) 1.216 4.171 ( -0.474 -0.000 -2.766) 2.806 4.185 ( 0.618 0.000 1.820) 1.922 4.191 ( -0.173 0.000 2.339) 2.346 4.221 ( -0.671 -0.000 -0.533) 0.857 4.257 ( -0.151 -0.000 -0.751) 0.766 4.287 ( -1.652 0.000 0.435) 1.708 4.305 ( 1.536 0.000 0.597) 1.648 4.309 ( -2.055 -0.000 -0.393) 2.092 4.337 ( 0.645 0.000 0.626) 0.899 4.349 ( 0.883 -0.000 -5.662) 5.730 4.407 ( 0.042 0.000 0.250) 0.254 4.415 ( 1.650 0.000 0.583) 1.750 4.440 ( 0.249 -0.000 -0.655) 0.701 4.465 ( -0.873 -0.000 -2.554) 2.699 4.474 ( 0.177 0.000 1.371) 1.382 4.503 ( 0.773 0.000 2.577) 2.691 4.532 ( -1.249 -0.000 -4.826) 4.985 4.604 ( -0.694 -0.000 -0.141) 0.708 4.649 ( 1.206 -0.000 -2.142) 2.458 4.681 ( -0.812 -0.000 -3.264) 3.364 4.705 ( -0.011 0.000 0.205) 0.205 4.738 ( 1.888 0.000 1.737) 2.565 4.823 ( 2.087 0.000 1.571) 2.613 4.854 ( 2.836 -0.000 -0.611) 2.901 4.882 ( 2.171 0.000 0.494) 2.227 4.913 ( 3.965 -0.000 -2.570) 4.725 4.943 ( 2.590 0.000 1.690) 3.093 4.948 ( 0.437 -0.000 -2.595) 2.632 4.978 ( 1.057 0.000 0.004) 1.057 5.015 ( 0.146 -0.000 -2.329) 2.334 5.030 ( 3.164 0.000 2.977) 4.344 5.068 ( 0.035 -0.000 -0.306) 0.308 5.105 ( 0.280 -0.000 -0.863) 0.907 5.146 ( -0.325 0.000 0.318) 0.455 5.188 ( -1.725 0.000 0.688) 1.857 5.204 ( -1.221 0.000 0.190) 1.236 5.215 ( 1.733 0.000 0.664) 1.856 5.261 ( -1.947 -0.000 -0.277) 1.967 5.271 ( -0.883 0.000 1.695) 1.911 5.318 ( 0.015 0.000 0.110) 0.111 5.334 ( 0.521 0.000 0.289) 0.596 5.394 ( 0.983 -0.000 -2.681) 2.856 5.413 ( 0.257 -0.000 -0.579) 0.633 5.480 ( 0.928 0.000 1.257) 1.563 5.500 ( -0.027 0.000 0.916) 0.917 5.525 ( 5.471 0.000 1.197) 5.600 5.548 ( 0.613 0.000 1.013) 1.184 5.580 ( 2.271 0.000 0.300) 2.291 5.706 ( 4.158 -0.000 -1.648) 4.473 5.819 ( -7.500 -0.000 0.871) 7.550 5.929 ( -6.413 -0.000 -1.345) 6.552 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -0.000 12.136 -0.000) 12.136 1.221 ( 0.000 6.616 0.000) 6.616 1.328 ( 0.000 4.593 0.000) 4.593 1.419 ( 0.000 4.974 0.000) 4.974 1.543 ( 0.000 7.734 0.000) 7.734 1.595 ( 0.000 2.591 0.000) 2.591 1.805 ( 0.000 0.079 0.000) 0.079 1.906 ( 0.000 -0.135 -0.000) 0.135 1.952 ( -0.000 -2.420 0.000) 2.420 1.990 ( 0.000 2.517 -0.000) 2.517 2.085 ( -0.000 -3.914 -0.000) 3.914 2.085 ( 0.000 -2.465 0.000) 2.465 2.153 ( -0.000 -0.641 -0.000) 0.641 2.171 ( 0.000 -1.447 0.000) 1.447 2.226 ( 0.000 -2.056 0.000) 2.056 2.267 ( 0.000 -4.327 0.000) 4.327 2.281 ( 0.000 -1.081 -0.000) 1.081 2.353 ( 0.000 -0.937 0.000) 0.937 2.377 ( 0.000 1.567 0.000) 1.567 2.482 ( -0.000 1.004 -0.000) 1.004 2.493 ( 0.000 1.500 -0.000) 1.500 2.499 ( 0.000 1.776 0.000) 1.776 2.550 ( 0.000 2.516 0.000) 2.516 2.586 ( 0.000 0.240 0.000) 0.240 2.649 ( 0.000 3.612 -0.000) 3.612 2.650 ( -0.000 -0.176 0.000) 0.176 2.688 ( 0.000 0.781 0.000) 0.781 2.720 ( -0.000 4.920 0.000) 4.920 2.726 ( 0.000 3.103 0.000) 3.103 2.796 ( -0.000 1.964 0.000) 1.964 2.822 ( 0.000 -1.602 -0.000) 1.602 2.839 ( 0.000 2.101 0.000) 2.101 2.872 ( 0.000 4.320 -0.000) 4.320 2.900 ( 0.000 3.218 0.000) 3.218 2.961 ( 0.000 1.021 0.000) 1.021 2.986 ( 0.000 1.714 0.000) 1.714 3.021 ( 0.000 1.092 0.000) 1.092 3.071 ( 0.000 -0.218 -0.000) 0.218 3.087 ( 0.000 -1.484 -0.000) 1.484 3.093 ( 0.000 1.792 0.000) 1.792 3.147 ( 0.000 -0.671 0.000) 0.671 3.149 ( -0.000 -0.686 0.000) 0.686 3.223 ( 0.000 -1.440 0.000) 1.440 3.238 ( 0.000 0.915 0.000) 0.915 3.277 ( 0.000 2.373 0.000) 2.373 3.299 ( -0.000 -1.766 0.000) 1.766 3.345 ( 0.000 -1.528 0.000) 1.528 3.368 ( 0.000 0.545 0.000) 0.545 3.417 ( 0.000 0.667 0.000) 0.667 3.454 ( 0.000 -1.457 0.000) 1.457 3.479 ( 0.000 0.875 0.000) 0.875 3.518 ( 0.000 -1.310 0.000) 1.310 3.564 ( 0.000 -1.074 0.000) 1.074 3.564 ( -0.000 -0.855 -0.000) 0.855 3.605 ( 0.000 0.440 0.000) 0.440 3.618 ( 0.000 -2.178 0.000) 2.178 3.633 ( 0.000 -0.972 0.000) 0.972 3.689 ( 0.000 0.672 0.000) 0.672 3.719 ( 0.000 0.058 0.000) 0.058 3.763 ( 0.000 1.791 0.000) 1.791 3.776 ( 0.000 -1.411 0.000) 1.411 3.804 ( 0.000 -1.158 0.000) 1.158 3.846 ( 0.000 2.428 0.000) 2.428 3.859 ( 0.000 -1.297 0.000) 1.297 3.914 ( 0.000 -4.825 0.000) 4.825 3.939 ( 0.000 -2.027 -0.000) 2.027 3.974 ( -0.000 -6.215 0.000) 6.215 3.986 ( 0.000 -3.872 0.000) 3.872 4.042 ( 0.000 -6.304 0.000) 6.304 4.079 ( 0.000 -3.803 0.000) 3.803 4.122 ( 0.000 -6.270 0.000) 6.270 4.138 ( -0.000 -10.012 0.000) 10.012 4.176 ( 0.000 -4.207 0.000) 4.207 4.187 ( 0.000 -5.829 -0.000) 5.829 4.225 ( 0.000 -2.918 0.000) 2.918 4.249 ( 0.000 -4.352 0.000) 4.352 4.299 ( 0.000 -1.884 0.000) 1.884 4.346 ( 0.000 0.171 0.000) 0.171 4.347 ( -0.000 0.816 -0.000) 0.816 4.368 ( 0.000 -1.286 -0.000) 1.286 4.412 ( 0.000 1.207 0.000) 1.207 4.422 ( 0.000 1.539 0.000) 1.539 4.458 ( 0.000 0.178 0.000) 0.178 4.503 ( 0.000 -0.990 0.000) 0.990 4.506 ( 0.000 -0.323 -0.000) 0.323 4.558 ( 0.000 2.733 -0.000) 2.733 4.635 ( 0.000 0.505 -0.000) 0.505 4.641 ( -0.000 -1.385 0.000) 1.385 4.749 ( 0.000 2.801 0.000) 2.801 4.764 ( 0.000 6.004 0.000) 6.004 4.803 ( 0.000 4.748 0.000) 4.748 4.867 ( 0.000 1.207 -0.000) 1.207 4.904 ( 0.000 1.359 0.000) 1.359 4.930 ( 0.000 1.434 0.000) 1.434 4.932 ( 0.000 2.972 -0.000) 2.972 4.965 ( 0.000 0.563 0.000) 0.563 5.021 ( 0.000 2.642 0.000) 2.642 5.029 ( 0.000 1.400 0.000) 1.400 5.045 ( -0.000 -0.024 0.000) 0.024 5.063 ( 0.000 2.581 -0.000) 2.581 5.086 ( 0.000 0.929 -0.000) 0.929 5.090 ( -0.000 2.299 0.000) 2.299 5.164 ( 0.000 0.944 0.000) 0.944 5.166 ( -0.000 0.438 -0.000) 0.438 5.214 ( 0.000 2.563 0.000) 2.563 5.244 ( -0.000 1.686 0.000) 1.686 5.265 ( -0.000 1.108 0.000) 1.108 5.267 ( 0.000 1.992 -0.000) 1.992 5.306 ( 0.000 -0.239 0.000) 0.239 5.362 ( 0.000 0.054 0.000) 0.054 5.404 ( 0.000 0.684 0.000) 0.684 5.432 ( -0.000 0.455 0.000) 0.455 5.476 ( 0.000 1.226 -0.000) 1.226 5.510 ( 0.000 -0.869 0.000) 0.869 5.547 ( 0.000 0.112 0.000) 0.112 5.590 ( 0.000 -1.420 0.000) 1.420 5.637 ( 0.000 -1.875 0.000) 1.875 5.659 ( -0.000 -0.821 0.000) 0.821 5.768 ( 0.000 -3.055 0.000) 3.055 5.785 ( -0.000 -3.053 0.000) 3.053 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 10.389 16.798 0.000) 19.751 0.894 ( 13.366 16.063 0.000) 20.896 1.459 ( 6.726 8.333 0.000) 10.709 1.541 ( 3.589 5.190 0.000) 6.310 1.637 ( 9.473 2.441 -0.000) 9.783 1.679 ( 5.775 1.039 -0.000) 5.868 1.733 ( 2.238 -5.423 -0.000) 5.866 1.809 ( 0.076 2.268 0.000) 2.269 1.876 ( -0.170 -0.472 -0.000) 0.502 1.902 ( -1.183 -0.344 0.000) 1.232 1.953 ( 1.319 2.057 0.000) 2.443 2.027 ( -2.806 1.712 0.000) 3.287 2.154 ( -4.132 -1.912 0.000) 4.553 2.172 ( -6.163 -0.618 0.000) 6.194 2.229 ( -5.227 -0.254 0.000) 5.233 2.290 ( -2.626 -1.065 0.000) 2.834 2.318 ( -1.255 4.633 0.000) 4.800 2.334 ( -2.947 -1.939 0.000) 3.528 2.379 ( -1.984 -0.624 0.000) 2.079 2.403 ( 5.213 2.333 -0.000) 5.711 2.491 ( 2.171 2.809 0.000) 3.550 2.512 ( 1.025 0.086 -0.000) 1.029 2.568 ( 2.375 0.716 -0.000) 2.481 2.615 ( 3.805 1.500 -0.000) 4.090 2.659 ( 1.531 2.905 0.000) 3.284 2.665 ( 3.307 0.265 -0.000) 3.318 2.718 ( 2.402 -1.882 -0.000) 3.052 2.744 ( -0.071 -1.342 -0.000) 1.344 2.779 ( 4.026 1.606 -0.000) 4.334 2.794 ( 1.675 0.568 -0.000) 1.768 2.807 ( 0.591 -0.398 -0.000) 0.713 2.852 ( -2.362 -1.845 0.000) 2.997 2.911 ( 1.630 2.013 0.000) 2.590 2.946 ( -0.029 2.730 0.000) 2.730 2.970 ( 1.811 -2.379 -0.000) 2.990 3.004 ( 1.740 -0.446 -0.000) 1.796 3.034 ( -0.596 0.061 0.000) 0.599 3.039 ( 2.950 0.621 -0.000) 3.015 3.076 ( -1.072 1.293 0.000) 1.679 3.099 ( 0.861 1.871 0.000) 2.060 3.120 ( 1.703 -6.048 -0.000) 6.283 3.138 ( 1.133 -1.937 -0.000) 2.244 3.208 ( 0.647 0.680 0.000) 0.938 3.244 ( -0.105 2.750 0.000) 2.752 3.292 ( -1.280 -2.673 -0.000) 2.964 3.318 ( -2.032 0.705 0.000) 2.151 3.340 ( 0.312 2.431 0.000) 2.450 3.388 ( 0.926 -1.764 -0.000) 1.992 3.412 ( -1.940 -0.378 0.000) 1.977 3.455 ( -2.503 -3.534 -0.000) 4.330 3.477 ( -1.877 0.984 0.000) 2.119 3.512 ( 0.576 -1.596 -0.000) 1.697 3.541 ( 0.855 0.627 -0.000) 1.060 3.592 ( -1.409 -4.000 -0.000) 4.241 3.604 ( -0.090 -0.142 -0.000) 0.168 3.655 ( -1.456 -3.706 -0.000) 3.982 3.664 ( -0.015 0.426 0.000) 0.426 3.710 ( -0.090 -1.180 -0.000) 1.184 3.737 ( 1.265 -1.750 -0.000) 2.160 3.773 ( -0.793 -3.003 -0.000) 3.106 3.796 ( -1.945 -2.527 -0.000) 3.189 3.804 ( 2.120 -0.607 -0.000) 2.206 3.874 ( 0.712 -3.406 -0.000) 3.479 3.907 ( -1.941 -4.828 -0.000) 5.204 3.926 ( -2.013 -2.308 -0.000) 3.063 3.963 ( -3.781 -0.159 0.000) 3.784 3.989 ( -3.310 -1.656 0.000) 3.701 4.030 ( -3.077 -2.767 0.000) 4.138 4.058 ( -7.052 -3.920 0.000) 8.068 4.084 ( -5.335 -1.897 0.000) 5.663 4.127 ( -7.877 0.438 0.000) 7.889 4.139 ( -6.251 1.425 0.000) 6.411 4.150 ( -8.189 -3.469 0.000) 8.893 4.190 ( -1.164 -0.311 0.000) 1.205 4.208 ( -3.816 -0.048 0.000) 3.816 4.233 ( -2.139 -0.273 0.000) 2.156 4.313 ( -3.094 -0.683 0.000) 3.169 4.332 ( -0.299 0.504 0.000) 0.586 4.364 ( 1.443 -0.959 -0.000) 1.733 4.400 ( -1.714 0.343 0.000) 1.748 4.406 ( -0.999 2.483 0.000) 2.676 4.468 ( 0.562 -1.307 -0.000) 1.423 4.488 ( 0.373 -0.834 -0.000) 0.914 4.501 ( -2.586 -3.709 -0.000) 4.522 4.530 ( 3.807 -1.972 -0.000) 4.287 4.596 ( -0.446 0.512 0.000) 0.679 4.624 ( 1.573 -0.163 -0.000) 1.581 4.647 ( 3.882 2.107 -0.000) 4.417 4.725 ( -0.269 0.120 0.000) 0.294 4.768 ( 2.569 1.772 -0.000) 3.121 4.788 ( 2.320 3.070 0.000) 3.848 4.815 ( 1.697 0.827 -0.000) 1.888 4.861 ( 0.500 2.454 0.000) 2.504 4.902 ( 5.670 0.185 -0.000) 5.673 4.943 ( 1.788 4.723 0.000) 5.050 4.957 ( 1.332 1.659 0.000) 2.128 4.997 ( 2.095 1.043 -0.000) 2.340 5.007 ( 0.517 1.745 0.000) 1.820 5.037 ( 3.819 2.057 -0.000) 4.338 5.056 ( 2.805 0.918 -0.000) 2.951 5.093 ( 0.645 -1.459 -0.000) 1.595 5.117 ( 1.189 -0.892 -0.000) 1.486 5.147 ( 0.647 -1.379 -0.000) 1.523 5.190 ( 1.623 2.331 0.000) 2.840 5.211 ( 1.859 -1.100 -0.000) 2.160 5.226 ( 0.082 0.307 0.000) 0.318 5.263 ( 1.580 1.504 -0.000) 2.182 5.291 ( -1.834 -2.201 -0.000) 2.865 5.315 ( 1.450 -0.247 -0.000) 1.471 5.326 ( 1.751 1.618 -0.000) 2.384 5.425 ( -0.431 -1.312 -0.000) 1.380 5.436 ( 0.195 0.442 0.000) 0.483 5.455 ( -0.198 0.386 0.000) 0.434 5.494 ( 0.968 1.713 0.000) 1.968 5.529 ( 2.077 4.724 0.000) 5.160 5.543 ( 0.924 1.583 0.000) 1.833 5.562 ( -1.773 0.944 0.000) 2.009 5.698 ( -2.627 1.746 0.000) 3.154 5.780 ( -3.088 -5.862 -0.000) 6.626 5.898 ( -3.949 -6.067 -0.000) 7.239 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -12.063 12.063 -7.014) 18.446 1.234 ( -12.743 12.743 -6.014) 18.999 1.518 ( -5.085 5.085 6.112) 9.438 1.568 ( -4.244 4.244 4.257) 7.358 1.656 ( 0.893 -0.893 3.733) 3.941 1.696 ( -0.200 0.200 6.865) 6.871 1.775 ( -1.256 1.256 4.636) 4.965 1.817 ( 0.346 -0.346 2.741) 2.785 1.867 ( 1.774 -1.774 -4.023) 4.741 1.989 ( -4.213 4.213 -6.815) 9.052 2.010 ( -0.898 0.898 -4.461) 4.638 2.056 ( 6.147 -6.147 -2.865) 9.154 2.111 ( 0.342 -0.342 -0.837) 0.967 2.162 ( -0.772 0.772 -7.923) 7.998 2.170 ( 2.449 -2.449 -3.067) 4.626 2.250 ( 1.834 -1.834 -0.387) 2.622 2.293 ( -2.114 2.114 -4.585) 5.473 2.304 ( 0.067 -0.067 2.751) 2.752 2.407 ( -2.629 2.629 -2.749) 4.624 2.491 ( 0.625 -0.625 3.491) 3.601 2.505 ( -3.634 3.634 -0.243) 5.145 2.564 ( -2.013 2.013 -0.477) 2.886 2.576 ( 1.579 -1.579 0.518) 2.292 2.600 ( -2.067 2.067 8.218) 8.723 2.666 ( -0.707 0.707 3.768) 3.898 2.686 ( -1.464 1.464 1.410) 2.505 2.694 ( -1.327 1.327 2.049) 2.778 2.722 ( -1.910 1.910 0.385) 2.729 2.784 ( -3.213 3.213 2.800) 5.338 2.798 ( 0.501 -0.501 0.669) 0.974 2.817 ( -4.844 4.844 7.199) 9.937 2.844 ( -2.117 2.117 -1.162) 3.212 2.955 ( -0.862 0.862 -2.740) 3.000 2.970 ( -1.375 1.375 -1.063) 2.216 2.978 ( -1.653 1.653 -0.683) 2.436 3.025 ( 1.024 -1.024 1.043) 1.784 3.058 ( -0.749 0.749 1.984) 2.249 3.074 ( -1.052 1.052 0.087) 1.491 3.074 ( -0.023 0.023 -1.100) 1.100 3.084 ( -0.962 0.962 1.314) 1.892 3.134 ( 0.389 -0.389 -0.021) 0.550 3.152 ( -0.435 0.435 0.454) 0.764 3.216 ( 1.655 -1.655 1.074) 2.576 3.221 ( 2.005 -2.005 0.211) 2.843 3.273 ( -0.185 0.185 -1.975) 1.992 3.295 ( 0.700 -0.700 -0.056) 0.992 3.368 ( 0.037 -0.037 0.204) 0.211 3.369 ( -0.708 0.708 0.205) 1.022 3.433 ( 0.042 -0.042 -0.568) 0.571 3.438 ( 1.218 -1.218 -2.027) 2.660 3.449 ( 0.748 -0.748 -0.318) 1.105 3.490 ( 0.921 -0.921 2.584) 2.894 3.541 ( 0.646 -0.646 -2.390) 2.559 3.575 ( 2.369 -2.369 -1.109) 3.529 3.592 ( 2.094 -2.094 -0.775) 3.061 3.649 ( -1.656 1.656 -1.603) 2.838 3.654 ( -0.552 0.552 1.274) 1.494 3.698 ( 3.523 -3.523 -0.109) 4.984 3.724 ( 3.019 -3.019 0.245) 4.277 3.741 ( 1.954 -1.954 0.718) 2.855 3.802 ( 3.513 -3.513 1.190) 5.109 3.805 ( 1.333 -1.333 -1.751) 2.573 3.832 ( 0.917 -0.917 1.276) 1.819 3.843 ( 1.462 -1.462 -0.076) 2.068 3.875 ( 2.010 -2.010 -1.391) 3.165 3.901 ( 4.400 -4.400 0.432) 6.237 3.940 ( 4.445 -4.445 -1.051) 6.374 3.956 ( 4.907 -4.907 -1.238) 7.049 3.965 ( 3.984 -3.984 -0.350) 5.645 4.011 ( 4.322 -4.322 -0.757) 6.159 4.021 ( 3.086 -3.086 -0.765) 4.431 4.028 ( 0.113 -0.113 1.398) 1.407 4.099 ( 1.152 -1.152 -3.392) 3.763 4.147 ( 2.140 -2.140 -0.868) 3.149 4.159 ( 0.910 -0.910 2.260) 2.601 4.214 ( 1.736 -1.736 -1.849) 3.074 4.316 ( -0.030 0.030 3.466) 3.467 4.330 ( 0.064 -0.064 -2.301) 2.303 4.352 ( 0.364 -0.364 -1.575) 1.657 4.373 ( -0.004 0.004 4.913) 4.913 4.423 ( -1.991 1.991 -2.756) 3.940 4.430 ( -1.526 1.526 -0.448) 2.204 4.449 ( -1.235 1.235 0.096) 1.749 4.522 ( 1.539 -1.539 1.578) 2.689 4.530 ( 0.469 -0.469 -0.672) 0.944 4.577 ( 0.348 -0.348 3.240) 3.278 4.602 ( 1.418 -1.418 -0.080) 2.008 4.624 ( 0.569 -0.569 3.478) 3.570 4.793 ( -2.676 2.676 -2.051) 4.305 4.804 ( -2.601 2.601 -1.418) 3.943 4.839 ( -2.055 2.055 -0.924) 3.049 4.884 ( -1.931 1.931 0.811) 2.849 4.912 ( -2.832 2.832 -2.427) 4.683 4.948 ( -2.294 2.294 4.095) 5.224 4.959 ( -1.403 1.403 1.343) 2.396 4.995 ( -2.637 2.637 1.861) 4.168 5.005 ( -1.153 1.153 1.043) 1.936 5.019 ( -1.723 1.723 1.255) 2.741 5.089 ( -2.011 2.011 0.239) 2.854 5.092 ( 0.265 -0.265 -1.790) 1.829 5.122 ( -0.607 0.607 -0.738) 1.133 5.132 ( -0.200 0.200 0.431) 0.515 5.160 ( -0.313 0.313 -0.518) 0.681 5.184 ( 0.527 -0.527 -0.371) 0.832 5.240 ( 0.450 -0.450 0.021) 0.637 5.245 ( -0.240 0.240 0.112) 0.357 5.276 ( -1.227 1.227 -1.665) 2.404 5.289 ( -0.122 0.122 -0.249) 0.302 5.350 ( 1.023 -1.023 0.404) 1.502 5.367 ( -1.810 1.810 -1.621) 3.030 5.396 ( -0.342 0.342 -0.115) 0.498 5.433 ( -0.870 0.870 2.200) 2.520 5.485 ( 0.962 -0.962 0.628) 1.499 5.492 ( -0.836 0.836 -0.919) 1.497 5.550 ( -0.682 0.682 -0.513) 1.092 5.551 ( 0.516 -0.516 -0.868) 1.135 5.604 ( -2.276 2.276 -1.423) 3.520 5.653 ( -0.466 0.466 0.775) 1.017 5.714 ( 3.979 -3.979 -0.822) 5.687 5.795 ( 4.665 -4.665 1.928) 6.873 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 10.958 11.171 0.000) 15.648 1.402 ( 11.664 9.076 -0.000) 14.779 1.487 ( 8.281 -7.859 -0.000) 11.417 1.568 ( 4.610 -2.052 -0.000) 5.046 1.634 ( 6.986 -8.306 -0.000) 10.853 1.658 ( 7.865 -10.162 -0.000) 12.850 1.835 ( -5.829 -5.962 -0.000) 8.338 1.853 ( -2.998 4.146 0.000) 5.116 1.896 ( -6.951 -6.953 -0.000) 9.831 1.949 ( -4.934 3.727 0.000) 6.184 2.006 ( -3.117 4.263 0.000) 5.281 2.030 ( -5.749 5.541 0.000) 7.984 2.081 ( -1.950 1.010 0.000) 2.196 2.105 ( -4.519 1.840 0.000) 4.880 2.192 ( 2.441 8.360 0.000) 8.709 2.282 ( 2.281 1.600 -0.000) 2.786 2.292 ( 6.994 4.479 -0.000) 8.305 2.358 ( -0.266 3.645 0.000) 3.655 2.447 ( -2.092 1.538 0.000) 2.597 2.505 ( 2.428 -4.075 -0.000) 4.744 2.525 ( 1.964 -1.619 -0.000) 2.545 2.565 ( 1.395 -0.837 -0.000) 1.627 2.589 ( -0.450 -1.829 -0.000) 1.884 2.625 ( 2.292 -0.295 -0.000) 2.311 2.640 ( 2.650 -4.664 -0.000) 5.364 2.704 ( 2.160 -1.970 -0.000) 2.923 2.715 ( 3.379 -4.030 -0.000) 5.259 2.752 ( 0.200 -0.928 -0.000) 0.950 2.776 ( 2.919 -2.693 -0.000) 3.972 2.808 ( 0.359 0.148 -0.000) 0.388 2.839 ( 5.087 -0.579 -0.000) 5.120 2.910 ( 4.169 0.923 -0.000) 4.270 2.934 ( -0.458 1.454 0.000) 1.525 2.965 ( 0.153 1.022 0.000) 1.033 2.988 ( 4.585 -4.137 -0.000) 6.175 3.020 ( 0.422 -1.792 -0.000) 1.841 3.040 ( 1.352 2.261 0.000) 2.635 3.069 ( 0.719 -0.045 -0.000) 0.720 3.080 ( 2.209 -1.862 -0.000) 2.889 3.129 ( -0.575 -0.427 0.000) 0.716 3.149 ( 0.984 -1.184 -0.000) 1.540 3.158 ( 2.941 -0.871 -0.000) 3.067 3.197 ( -2.367 0.665 0.000) 2.459 3.207 ( -2.459 -1.499 0.000) 2.880 3.266 ( -1.207 2.441 0.000) 2.723 3.293 ( -2.045 0.558 0.000) 2.120 3.334 ( 0.546 0.472 -0.000) 0.722 3.401 ( 0.174 1.483 0.000) 1.493 3.413 ( -0.817 1.685 0.000) 1.873 3.431 ( -3.074 -0.936 0.000) 3.213 3.449 ( 0.192 -1.330 -0.000) 1.344 3.515 ( -0.928 -2.958 -0.000) 3.101 3.532 ( -0.325 0.677 0.000) 0.750 3.538 ( -2.506 2.678 0.000) 3.667 3.572 ( 0.953 2.941 0.000) 3.091 3.634 ( 1.133 0.874 -0.000) 1.431 3.657 ( 0.609 -1.060 -0.000) 1.223 3.676 ( -3.419 -0.624 0.000) 3.476 3.694 ( -0.872 1.178 0.000) 1.466 3.733 ( -0.727 -0.070 0.000) 0.730 3.775 ( -1.555 -0.853 0.000) 1.774 3.785 ( -3.800 -1.355 0.000) 4.034 3.792 ( -1.448 -0.788 0.000) 1.648 3.846 ( -2.887 -1.105 0.000) 3.091 3.853 ( -4.791 1.270 0.000) 4.956 3.854 ( -3.426 1.206 0.000) 3.632 3.878 ( -3.530 1.249 0.000) 3.745 3.894 ( -5.575 -0.022 0.000) 5.575 3.928 ( -8.395 0.499 0.000) 8.410 3.956 ( -6.197 0.906 0.000) 6.263 3.993 ( -0.933 0.865 0.000) 1.272 4.049 ( -3.351 -1.794 0.000) 3.801 4.073 ( 2.465 2.519 0.000) 3.524 4.152 ( -0.577 2.199 0.000) 2.273 4.169 ( -2.327 -1.373 0.000) 2.702 4.214 ( -0.911 -0.571 0.000) 1.075 4.247 ( -1.053 0.800 0.000) 1.322 4.296 ( -2.571 -1.396 0.000) 2.925 4.403 ( 2.282 0.952 -0.000) 2.473 4.417 ( 0.434 0.238 -0.000) 0.495 4.429 ( 0.195 -0.160 -0.000) 0.252 4.462 ( 2.397 0.038 -0.000) 2.397 4.479 ( 1.530 0.777 -0.000) 1.716 4.489 ( 0.428 -0.700 -0.000) 0.820 4.504 ( 0.253 -0.592 -0.000) 0.644 4.562 ( -1.795 -1.502 0.000) 2.340 4.594 ( -1.677 -1.323 0.000) 2.136 4.631 ( -3.470 -2.861 0.000) 4.497 4.811 ( 3.168 1.771 -0.000) 3.629 4.837 ( 1.560 1.603 0.000) 2.237 4.888 ( 4.818 0.938 -0.000) 4.908 4.900 ( 3.513 0.912 -0.000) 3.629 4.902 ( 1.338 -0.422 -0.000) 1.403 4.941 ( 0.316 -0.641 -0.000) 0.715 4.979 ( 0.310 -2.125 -0.000) 2.148 5.008 ( 1.515 -3.950 -0.000) 4.231 5.045 ( 2.885 -2.089 -0.000) 3.561 5.049 ( 2.369 -0.423 -0.000) 2.407 5.095 ( 0.737 2.111 0.000) 2.236 5.106 ( 0.166 0.375 0.000) 0.410 5.113 ( 1.819 -0.589 -0.000) 1.912 5.136 ( 0.789 0.004 -0.000) 0.789 5.161 ( 1.887 1.867 -0.000) 2.655 5.183 ( -0.184 2.247 0.000) 2.254 5.223 ( -1.110 -0.999 0.000) 1.493 5.241 ( -1.520 -0.214 0.000) 1.535 5.294 ( 1.804 0.395 -0.000) 1.847 5.301 ( 1.205 1.036 -0.000) 1.589 5.331 ( 0.817 -0.832 -0.000) 1.166 5.372 ( 1.228 -0.815 -0.000) 1.474 5.398 ( 0.029 1.403 0.000) 1.404 5.463 ( 0.808 0.881 0.000) 1.195 5.472 ( -2.982 -2.507 0.000) 3.896 5.487 ( 0.186 0.975 0.000) 0.992 5.543 ( 0.387 0.507 0.000) 0.637 5.567 ( -0.323 -0.278 0.000) 0.426 5.634 ( 0.730 1.578 0.000) 1.738 5.656 ( 0.334 0.694 0.000) 0.770 5.690 ( -3.564 1.330 0.000) 3.804 5.729 ( -2.970 -3.383 -0.000) 4.502 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 11.466 -11.466 13.780) 21.280 0.744 ( 12.380 -12.380 12.980) 21.795 1.241 ( 16.877 -16.877 21.987) 32.451 1.317 ( 4.750 -4.750 -15.136) 16.559 1.350 ( 7.583 -7.583 -13.165) 16.980 1.732 ( -2.459 2.459 1.425) 3.758 1.800 ( 0.056 -0.056 1.656) 1.657 1.854 ( -3.892 3.892 -4.119) 6.874 1.858 ( -2.512 2.512 -1.031) 3.699 1.989 ( -3.917 3.917 5.226) 7.615 2.074 ( 1.755 -1.755 5.681) 6.199 2.105 ( 2.467 -2.467 0.842) 3.589 2.136 ( -1.949 1.949 5.733) 6.362 2.211 ( 2.375 -2.375 -0.388) 3.381 2.214 ( -2.745 2.745 -0.063) 3.883 2.300 ( -2.415 2.415 -2.602) 4.293 2.317 ( -1.045 1.045 0.179) 1.488 2.355 ( -1.045 1.045 -2.358) 2.782 2.373 ( 0.014 -0.014 -0.943) 0.943 2.402 ( 4.333 -4.333 -7.216) 9.466 2.435 ( 0.109 -0.109 2.671) 2.676 2.472 ( 3.230 -3.230 -2.418) 5.168 2.508 ( 0.879 -0.879 -3.737) 3.939 2.558 ( 2.596 -2.596 0.381) 3.691 2.581 ( 1.780 -1.780 0.253) 2.530 2.584 ( 1.646 -1.646 -9.425) 9.708 2.645 ( 0.520 -0.520 0.099) 0.742 2.657 ( 2.292 -2.292 -4.686) 5.698 2.694 ( 1.724 -1.724 -3.693) 4.426 2.711 ( 0.997 -0.997 -2.728) 3.071 2.798 ( 0.216 -0.216 -2.337) 2.357 2.804 ( 1.483 -1.483 -5.556) 5.938 2.845 ( 3.865 -3.865 -1.006) 5.557 2.871 ( 2.614 -2.614 0.015) 3.697 2.974 ( -1.864 1.864 1.433) 3.001 2.983 ( 1.231 -1.231 0.688) 1.871 3.029 ( 1.216 -1.216 -0.246) 1.738 3.046 ( 0.034 -0.034 0.401) 0.404 3.090 ( -0.321 0.321 1.197) 1.281 3.129 ( -0.880 0.880 1.743) 2.142 3.195 ( -1.428 1.428 1.126) 2.312 3.200 ( 0.650 -0.650 0.084) 0.923 3.214 ( -0.463 0.463 0.054) 0.656 3.238 ( 0.057 -0.057 0.478) 0.484 3.274 ( -1.077 1.077 1.289) 1.995 3.304 ( 1.253 -1.253 0.649) 1.888 3.371 ( -1.103 1.103 -1.562) 2.208 3.373 ( -0.713 0.713 -0.621) 1.184 3.479 ( 0.280 -0.280 -0.404) 0.566 3.486 ( -1.911 1.911 3.492) 4.415 3.506 ( -2.232 2.232 0.672) 3.228 3.552 ( -0.910 0.910 1.153) 1.728 3.569 ( -2.386 2.386 0.552) 3.419 3.604 ( -0.603 0.603 -2.716) 2.847 3.645 ( -1.954 1.954 1.202) 3.013 3.686 ( -1.981 1.981 0.428) 2.835 3.719 ( -2.422 2.422 1.141) 3.610 3.724 ( 0.289 -0.289 0.766) 0.868 3.759 ( 0.505 -0.505 0.707) 1.005 3.800 ( 0.154 -0.154 0.128) 0.252 3.874 ( -1.183 1.183 -0.067) 1.674 3.874 ( -3.051 3.051 0.422) 4.336 3.935 ( -2.546 2.546 2.258) 4.250 3.951 ( -2.908 2.908 0.915) 4.213 3.986 ( -3.028 3.028 -1.130) 4.429 3.995 ( -1.455 1.455 0.353) 2.088 4.053 ( -2.611 2.611 0.414) 3.715 4.093 ( -2.744 2.744 -2.485) 4.609 4.135 ( -2.778 2.778 1.625) 4.252 4.143 ( -4.189 4.189 1.693) 6.161 4.155 ( -1.451 1.451 2.707) 3.397 4.201 ( -2.705 2.705 -0.565) 3.867 4.217 ( -3.024 3.024 1.313) 4.473 4.220 ( -3.699 3.699 0.943) 5.315 4.240 ( -0.367 0.367 0.343) 0.622 4.244 ( -3.939 3.939 0.211) 5.574 4.327 ( -0.392 0.392 -0.952) 1.102 4.344 ( -0.801 0.801 -0.693) 1.328 4.364 ( 0.254 -0.254 1.078) 1.136 4.374 ( -1.105 1.105 -0.178) 1.573 4.400 ( -1.440 1.440 -1.946) 2.816 4.404 ( -0.910 0.910 -4.510) 4.690 4.450 ( -1.264 1.264 -1.023) 2.059 4.510 ( 1.914 -1.914 -2.070) 3.407 4.544 ( -0.212 0.212 -1.891) 1.915 4.561 ( 1.952 -1.952 -2.472) 3.706 4.605 ( 1.384 -1.384 -0.140) 1.963 4.635 ( 0.102 -0.102 1.313) 1.321 4.697 ( 1.891 -1.891 -1.475) 3.054 4.702 ( 2.891 -2.891 -1.014) 4.213 4.774 ( 2.762 -2.762 -1.399) 4.149 4.776 ( 1.802 -1.802 1.930) 3.197 4.839 ( 1.723 -1.723 0.694) 2.533 4.848 ( 1.499 -1.499 -0.340) 2.148 4.869 ( 0.655 -0.655 -1.031) 1.386 4.940 ( 0.459 -0.459 -1.214) 1.376 4.941 ( 1.967 -1.967 -0.853) 2.910 4.960 ( 2.461 -2.461 -2.694) 4.402 5.013 ( 1.194 -1.194 2.147) 2.731 5.014 ( 2.439 -2.439 1.336) 3.699 5.096 ( 1.464 -1.464 -0.541) 2.140 5.106 ( 2.315 -2.315 -0.409) 3.299 5.116 ( 2.449 -2.449 -1.348) 3.716 5.166 ( -1.075 1.075 -0.723) 1.683 5.205 ( 3.015 -3.015 2.211) 4.803 5.250 ( 0.261 -0.261 -0.477) 0.603 5.284 ( 0.190 -0.190 1.081) 1.114 5.285 ( -0.848 0.848 -1.409) 1.850 5.308 ( 0.299 -0.299 2.299) 2.338 5.337 ( 1.013 -1.013 1.231) 1.889 5.397 ( -0.400 0.400 -2.357) 2.424 5.397 ( 1.380 -1.380 -1.995) 2.791 5.469 ( 1.137 -1.137 1.367) 2.111 5.491 ( 0.538 -0.538 1.720) 1.880 5.511 ( 0.907 -0.907 1.561) 2.021 5.530 ( 0.689 -0.689 2.708) 2.878 5.544 ( 0.113 -0.113 -1.491) 1.500 5.649 ( 0.664 -0.664 -3.628) 3.748 5.894 ( -4.399 4.399 1.691) 6.447 5.990 ( -5.037 5.037 -1.642) 7.311 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -18.014 -0.000 0.000) 18.014 0.792 ( -20.103 -0.000 0.000) 20.103 1.392 ( -19.749 -0.000 0.000) 19.749 1.503 ( -7.061 -0.000 0.000) 7.061 1.540 ( 6.089 0.000 -0.000) 6.089 1.620 ( -0.700 -0.000 0.000) 0.700 1.710 ( 5.281 0.000 -0.000) 5.281 1.814 ( 3.521 0.000 -0.000) 3.521 1.863 ( -1.605 -0.000 0.000) 1.605 1.923 ( -0.198 -0.000 0.000) 0.198 1.933 ( 1.238 0.000 -0.000) 1.238 2.062 ( -1.754 -0.000 0.000) 1.754 2.202 ( -2.329 -0.000 0.000) 2.329 2.243 ( -0.169 -0.000 0.000) 0.169 2.266 ( -1.118 -0.000 0.000) 1.118 2.329 ( -3.903 -0.000 0.000) 3.903 2.331 ( 2.280 0.000 -0.000) 2.280 2.354 ( 3.210 0.000 -0.000) 3.210 2.359 ( -1.307 -0.000 0.000) 1.307 2.420 ( -0.158 -0.000 0.000) 0.158 2.474 ( -3.742 -0.000 0.000) 3.742 2.508 ( 0.646 0.000 -0.000) 0.646 2.520 ( -4.098 -0.000 0.000) 4.098 2.593 ( -0.664 -0.000 0.000) 0.664 2.606 ( -0.047 -0.000 0.000) 0.047 2.661 ( 0.408 0.000 -0.000) 0.408 2.680 ( -1.565 -0.000 0.000) 1.565 2.703 ( 1.245 0.000 -0.000) 1.245 2.754 ( 2.562 0.000 -0.000) 2.562 2.778 ( -3.848 -0.000 0.000) 3.848 2.809 ( 0.707 0.000 -0.000) 0.707 2.869 ( -1.642 -0.000 0.000) 1.642 2.921 ( 1.800 0.000 -0.000) 1.800 2.933 ( 3.905 0.000 -0.000) 3.905 2.955 ( -5.097 -0.000 0.000) 5.097 2.983 ( 3.990 0.000 -0.000) 3.990 2.996 ( -0.878 -0.000 0.000) 0.878 3.046 ( 2.678 0.000 -0.000) 2.678 3.087 ( -1.070 -0.000 0.000) 1.070 3.090 ( -3.074 -0.000 0.000) 3.074 3.114 ( 5.063 0.000 -0.000) 5.063 3.124 ( 1.981 0.000 -0.000) 1.981 3.195 ( -3.143 -0.000 0.000) 3.143 3.241 ( -2.960 -0.000 0.000) 2.960 3.300 ( 3.548 0.000 -0.000) 3.548 3.334 ( -1.796 -0.000 0.000) 1.796 3.356 ( 3.193 0.000 -0.000) 3.193 3.373 ( -1.400 -0.000 0.000) 1.400 3.456 ( -2.544 -0.000 0.000) 2.544 3.480 ( 1.506 0.000 -0.000) 1.506 3.490 ( 1.719 0.000 -0.000) 1.719 3.490 ( 4.877 0.000 -0.000) 4.877 3.528 ( -0.210 -0.000 0.000) 0.210 3.601 ( -0.524 -0.000 0.000) 0.524 3.608 ( 3.034 0.000 -0.000) 3.034 3.664 ( 4.740 0.000 -0.000) 4.740 3.679 ( -1.283 -0.000 0.000) 1.283 3.719 ( 3.703 0.000 -0.000) 3.703 3.719 ( 1.713 0.000 -0.000) 1.713 3.765 ( 4.283 0.000 -0.000) 4.283 3.784 ( -1.132 -0.000 0.000) 1.132 3.810 ( 1.658 0.000 -0.000) 1.658 3.855 ( 4.384 0.000 -0.000) 4.384 3.928 ( 4.775 0.000 -0.000) 4.775 3.945 ( 3.359 0.000 -0.000) 3.359 3.995 ( 0.730 0.000 -0.000) 0.730 4.049 ( 1.007 0.000 -0.000) 1.007 4.091 ( 2.727 0.000 -0.000) 2.727 4.093 ( 1.113 0.000 -0.000) 1.113 4.146 ( 0.805 0.000 -0.000) 0.805 4.160 ( -0.858 -0.000 0.000) 0.858 4.214 ( 3.272 0.000 -0.000) 3.272 4.223 ( -1.537 -0.000 0.000) 1.537 4.255 ( 0.273 0.000 -0.000) 0.273 4.289 ( 1.905 0.000 -0.000) 1.905 4.295 ( -1.663 -0.000 0.000) 1.663 4.320 ( 0.719 0.000 -0.000) 0.719 4.331 ( 1.902 0.000 -0.000) 1.902 4.387 ( -1.234 -0.000 0.000) 1.234 4.396 ( -2.548 -0.000 0.000) 2.548 4.441 ( 0.787 0.000 -0.000) 0.787 4.455 ( 0.305 0.000 -0.000) 0.305 4.468 ( -1.872 -0.000 0.000) 1.872 4.488 ( 1.261 0.000 -0.000) 1.261 4.535 ( 0.650 0.000 -0.000) 0.650 4.554 ( 4.214 0.000 -0.000) 4.214 4.626 ( 0.126 0.000 -0.000) 0.126 4.640 ( 0.320 0.000 -0.000) 0.320 4.679 ( 1.385 0.000 -0.000) 1.385 4.728 ( -1.683 -0.000 0.000) 1.683 4.779 ( -2.648 -0.000 0.000) 2.648 4.787 ( -1.303 -0.000 0.000) 1.303 4.843 ( -0.563 -0.000 0.000) 0.563 4.864 ( -3.988 -0.000 0.000) 3.988 4.920 ( -0.664 -0.000 0.000) 0.664 4.936 ( -4.512 -0.000 0.000) 4.512 4.977 ( -1.896 -0.000 0.000) 1.896 4.985 ( -4.859 -0.000 0.000) 4.859 5.001 ( -0.038 -0.000 0.000) 0.038 5.049 ( 1.630 0.000 -0.000) 1.630 5.056 ( 0.464 0.000 -0.000) 0.464 5.111 ( 1.003 0.000 -0.000) 1.003 5.149 ( -0.963 -0.000 0.000) 0.963 5.163 ( 1.865 0.000 -0.000) 1.865 5.193 ( -2.637 -0.000 0.000) 2.637 5.231 ( -0.749 -0.000 0.000) 0.749 5.232 ( 1.917 0.000 -0.000) 1.917 5.276 ( 0.771 0.000 -0.000) 0.771 5.306 ( -2.486 -0.000 0.000) 2.486 5.336 ( 3.149 0.000 -0.000) 3.149 5.417 ( 0.451 0.000 -0.000) 0.451 5.448 ( -1.840 -0.000 0.000) 1.840 5.456 ( 0.918 0.000 -0.000) 0.918 5.493 ( -1.516 -0.000 0.000) 1.516 5.500 ( -6.510 -0.000 0.000) 6.510 5.533 ( -1.645 -0.000 0.000) 1.645 5.580 ( -1.455 -0.000 0.000) 1.455 5.728 ( -2.851 -0.000 0.000) 2.851 5.810 ( 6.804 0.000 -0.000) 6.804 5.940 ( 6.702 0.000 -0.000) 6.702 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 12.069 0.000 17.245) 21.048 0.632 ( 14.945 0.000 17.022) 22.652 1.065 ( 24.309 0.000 30.244) 38.803 1.256 ( 3.916 -0.000 -16.913) 17.360 1.292 ( 7.145 -0.000 -16.727) 18.189 1.711 ( -8.514 0.000 1.736) 8.689 1.824 ( -3.606 0.000 4.534) 5.793 1.870 ( -2.088 -0.000 -3.156) 3.784 1.942 ( -2.645 0.000 2.420) 3.585 2.005 ( 3.440 -0.000 -0.628) 3.497 2.030 ( -3.772 0.000 5.414) 6.599 2.109 ( 3.922 0.000 1.454) 4.183 2.151 ( 0.348 0.000 3.529) 3.546 2.200 ( 1.312 -0.000 -1.231) 1.799 2.252 ( -2.785 -0.000 -0.424) 2.817 2.285 ( -0.750 -0.000 -4.154) 4.221 2.325 ( 4.303 -0.000 -11.311) 12.102 2.348 ( -2.709 -0.000 -0.090) 2.711 2.391 ( 2.444 -0.000 -2.348) 3.389 2.402 ( 1.174 0.000 0.768) 1.403 2.420 ( 2.080 -0.000 -0.609) 2.168 2.448 ( 0.357 0.000 0.749) 0.830 2.487 ( 0.327 -0.000 -0.770) 0.836 2.529 ( 0.046 -0.000 -1.969) 1.970 2.564 ( 1.039 -0.000 -3.118) 3.287 2.584 ( 3.879 -0.000 -5.866) 7.032 2.596 ( 2.121 0.000 1.452) 2.570 2.658 ( 2.805 -0.000 -1.876) 3.375 2.684 ( 0.455 -0.000 -2.368) 2.412 2.693 ( 1.221 -0.000 -2.407) 2.699 2.776 ( 1.113 -0.000 -4.388) 4.527 2.781 ( -1.957 -0.000 -1.373) 2.390 2.819 ( 4.738 -0.000 -2.361) 5.293 2.856 ( 2.570 -0.000 -5.471) 6.044 2.960 ( 0.871 0.000 -0.049) 0.872 2.999 ( -0.065 -0.000 -0.315) 0.322 3.027 ( -0.467 0.000 1.501) 1.572 3.061 ( 0.357 0.000 2.033) 2.064 3.071 ( 0.526 0.000 1.090) 1.210 3.136 ( 1.218 0.000 2.285) 2.589 3.186 ( -2.851 -0.000 0.066) 2.852 3.201 ( -0.644 0.000 1.521) 1.652 3.210 ( -0.659 0.000 1.676) 1.801 3.265 ( -0.003 -0.000 -1.695) 1.695 3.268 ( -1.161 0.000 1.622) 1.995 3.300 ( 1.491 -0.000 -0.790) 1.687 3.358 ( -3.218 -0.000 -1.415) 3.515 3.401 ( 2.110 -0.000 -1.354) 2.507 3.458 ( -1.372 0.000 2.377) 2.744 3.507 ( -1.191 0.000 3.623) 3.813 3.536 ( -2.485 -0.000 0.354) 2.510 3.564 ( -2.621 0.000 0.882) 2.766 3.594 ( -1.703 0.000 1.985) 2.616 3.620 ( -1.084 -0.000 -0.018) 1.084 3.666 ( -2.584 -0.000 -0.088) 2.586 3.709 ( -2.677 -0.000 -0.038) 2.678 3.728 ( -1.447 0.000 0.319) 1.482 3.738 ( -1.581 0.000 0.700) 1.729 3.759 ( -0.082 -0.000 -0.570) 0.576 3.787 ( -0.075 0.000 0.087) 0.115 3.858 ( -3.807 -0.000 0.503) 3.840 3.899 ( -4.179 0.000 0.645) 4.229 3.957 ( -2.075 0.000 2.783) 3.471 3.977 ( -1.487 0.000 0.635) 1.617 3.998 ( -3.013 -0.000 -1.691) 3.455 4.057 ( -1.044 0.000 0.195) 1.062 4.081 ( -1.683 0.000 0.659) 1.807 4.125 ( -2.305 -0.000 -0.774) 2.431 4.156 ( 0.327 0.000 0.002) 0.327 4.175 ( 0.005 0.000 2.546) 2.546 4.185 ( 0.647 0.000 1.407) 1.549 4.194 ( -6.929 -0.000 0.781) 6.973 4.235 ( -0.956 -0.000 -0.234) 0.985 4.284 ( -1.425 -0.000 -0.613) 1.551 4.299 ( 0.044 -0.000 -0.512) 0.514 4.300 ( -1.710 -0.000 0.115) 1.714 4.341 ( -2.368 -0.000 -0.205) 2.377 4.354 ( -1.111 -0.000 -3.087) 3.281 4.361 ( -1.161 0.000 1.191) 1.663 4.395 ( 0.536 -0.000 -0.174) 0.563 4.414 ( -2.685 -0.000 -1.137) 2.916 4.436 ( -0.261 0.000 0.215) 0.338 4.479 ( -0.084 -0.000 -3.286) 3.287 4.489 ( -1.446 -0.000 -0.509) 1.533 4.506 ( -0.983 0.000 1.212) 1.560 4.538 ( 0.118 -0.000 -3.723) 3.725 4.590 ( 2.161 -0.000 -2.659) 3.426 4.631 ( 1.552 -0.000 -3.805) 4.110 4.657 ( 4.521 -0.000 -2.025) 4.954 4.683 ( 4.249 0.000 0.914) 4.347 4.712 ( -2.411 -0.000 0.148) 2.415 4.774 ( 1.382 0.000 2.142) 2.549 4.827 ( 0.559 0.000 0.681) 0.881 4.855 ( 1.838 0.000 0.390) 1.879 4.867 ( 0.875 -0.000 -2.011) 2.193 4.890 ( 1.828 0.000 1.840) 2.594 4.914 ( 1.548 -0.000 -1.071) 1.883 4.975 ( 1.067 0.000 0.831) 1.352 4.976 ( 0.762 0.000 0.547) 0.938 5.011 ( 0.601 -0.000 -3.308) 3.363 5.053 ( 1.800 0.000 0.946) 2.033 5.075 ( 2.613 -0.000 -0.879) 2.756 5.109 ( 3.163 -0.000 -0.474) 3.198 5.156 ( 2.854 0.000 1.306) 3.139 5.191 ( 1.808 -0.000 -0.647) 1.921 5.241 ( -1.344 -0.000 -0.277) 1.372 5.276 ( -1.053 -0.000 -0.502) 1.167 5.282 ( -0.020 0.000 0.224) 0.225 5.303 ( 0.250 0.000 2.205) 2.219 5.356 ( 3.690 0.000 0.904) 3.799 5.366 ( -0.332 -0.000 -1.651) 1.685 5.396 ( -0.627 -0.000 -2.801) 2.871 5.454 ( 1.085 0.000 1.791) 2.094 5.478 ( -0.247 0.000 1.760) 1.777 5.508 ( 2.394 0.000 1.846) 3.023 5.522 ( -1.025 0.000 0.973) 1.413 5.550 ( 0.878 -0.000 -1.143) 1.441 5.643 ( 3.580 -0.000 -3.986) 5.358 5.938 ( -4.761 0.000 2.011) 5.168 6.046 ( -5.822 -0.000 -1.661) 6.054 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -0.000 10.007 0.000) 10.007 1.425 ( -0.000 12.973 -0.000) 12.973 1.450 ( 0.000 7.728 0.000) 7.728 1.543 ( 0.000 7.324 0.000) 7.324 1.660 ( 0.000 4.108 0.000) 4.108 1.693 ( 0.000 7.152 -0.000) 7.152 1.796 ( 0.000 -1.504 -0.000) 1.504 1.875 ( 0.000 -3.584 -0.000) 3.584 1.881 ( -0.000 -4.714 0.000) 4.714 1.954 ( 0.000 -6.228 -0.000) 6.228 1.955 ( -0.000 -7.175 0.000) 7.175 2.014 ( -0.000 -6.814 0.000) 6.814 2.136 ( 0.000 -0.936 -0.000) 0.936 2.139 ( -0.000 -2.674 0.000) 2.674 2.193 ( 0.000 -0.094 0.000) 0.094 2.265 ( 0.000 5.361 0.000) 5.361 2.293 ( 0.000 1.981 -0.000) 1.981 2.374 ( 0.000 2.222 0.000) 2.222 2.442 ( 0.000 4.654 0.000) 4.654 2.446 ( -0.000 -3.281 -0.000) 3.281 2.553 ( 0.000 3.109 0.000) 3.109 2.559 ( -0.000 3.121 0.000) 3.121 2.585 ( 0.000 2.917 0.000) 2.917 2.609 ( 0.000 0.040 0.000) 0.040 2.661 ( 0.000 0.057 -0.000) 0.057 2.678 ( -0.000 1.598 0.000) 1.598 2.728 ( 0.000 -4.236 0.000) 4.236 2.729 ( -0.000 1.456 -0.000) 1.456 2.809 ( 0.000 4.106 0.000) 4.106 2.823 ( 0.000 5.034 0.000) 5.034 2.860 ( 0.000 5.131 0.000) 5.131 2.889 ( 0.000 1.990 0.000) 1.990 2.940 ( -0.000 2.224 -0.000) 2.224 2.954 ( 0.000 1.321 0.000) 1.321 3.002 ( 0.000 -1.070 -0.000) 1.070 3.023 ( 0.000 2.874 0.000) 2.874 3.041 ( 0.000 2.456 0.000) 2.456 3.051 ( 0.000 1.494 -0.000) 1.494 3.106 ( 0.000 0.251 0.000) 0.251 3.126 ( -0.000 -0.462 -0.000) 0.462 3.148 ( 0.000 1.570 0.000) 1.570 3.159 ( 0.000 3.645 0.000) 3.645 3.178 ( 0.000 -3.204 0.000) 3.204 3.209 ( 0.000 -2.459 -0.000) 2.459 3.278 ( 0.000 -0.430 0.000) 0.430 3.284 ( 0.000 -2.016 0.000) 2.016 3.333 ( 0.000 0.259 -0.000) 0.259 3.395 ( 0.000 0.847 0.000) 0.847 3.420 ( 0.000 -1.283 0.000) 1.283 3.424 ( -0.000 -1.532 -0.000) 1.532 3.472 ( 0.000 -1.830 0.000) 1.830 3.496 ( 0.000 -0.576 0.000) 0.576 3.533 ( -0.000 -0.071 0.000) 0.071 3.537 ( 0.000 -1.717 0.000) 1.717 3.585 ( 0.000 -0.918 0.000) 0.918 3.615 ( 0.000 -0.205 -0.000) 0.205 3.656 ( 0.000 2.605 0.000) 2.605 3.665 ( 0.000 -3.212 0.000) 3.212 3.711 ( 0.000 -0.677 0.000) 0.677 3.730 ( 0.000 -1.984 0.000) 1.984 3.744 ( 0.000 -3.337 -0.000) 3.337 3.782 ( 0.000 -2.083 0.000) 2.083 3.810 ( 0.000 -3.415 -0.000) 3.415 3.823 ( -0.000 -2.730 0.000) 2.730 3.858 ( 0.000 -2.646 0.000) 2.646 3.868 ( 0.000 -4.619 -0.000) 4.619 3.881 ( 0.000 -4.055 0.000) 4.055 3.912 ( -0.000 -4.066 0.000) 4.066 3.945 ( 0.000 -3.022 -0.000) 3.022 3.946 ( -0.000 -7.742 0.000) 7.742 4.007 ( 0.000 -3.835 0.000) 3.835 4.055 ( 0.000 0.083 0.000) 0.083 4.088 ( 0.000 -1.800 0.000) 1.800 4.109 ( 0.000 -0.993 0.000) 0.993 4.174 ( 0.000 -1.812 0.000) 1.812 4.186 ( 0.000 -2.912 0.000) 2.912 4.309 ( 0.000 1.336 0.000) 1.336 4.340 ( 0.000 -0.527 -0.000) 0.527 4.342 ( 0.000 -0.510 0.000) 0.510 4.374 ( 0.000 -0.731 -0.000) 0.731 4.453 ( 0.000 2.060 0.000) 2.060 4.457 ( 0.000 1.687 0.000) 1.687 4.463 ( -0.000 1.628 -0.000) 1.628 4.494 ( 0.000 0.229 0.000) 0.229 4.507 ( -0.000 0.729 0.000) 0.729 4.573 ( 0.000 -0.881 -0.000) 0.881 4.599 ( -0.000 -2.540 -0.000) 2.540 4.612 ( 0.000 -2.642 0.000) 2.642 4.810 ( 0.000 3.396 -0.000) 3.396 4.844 ( 0.000 2.178 0.000) 2.178 4.872 ( 0.000 3.215 0.000) 3.215 4.889 ( 0.000 1.914 -0.000) 1.914 4.952 ( 0.000 2.801 0.000) 2.801 4.965 ( 0.000 1.634 0.000) 1.634 4.974 ( 0.000 -0.759 -0.000) 0.759 5.007 ( 0.000 3.087 0.000) 3.087 5.037 ( 0.000 1.311 0.000) 1.311 5.056 ( 0.000 1.438 -0.000) 1.438 5.076 ( -0.000 2.014 0.000) 2.014 5.088 ( 0.000 0.360 0.000) 0.360 5.128 ( 0.000 1.679 -0.000) 1.679 5.129 ( -0.000 2.398 0.000) 2.398 5.157 ( 0.000 -0.912 0.000) 0.912 5.175 ( 0.000 -0.133 0.000) 0.133 5.236 ( 0.000 -0.221 0.000) 0.221 5.251 ( 0.000 -1.403 0.000) 1.403 5.285 ( 0.000 0.845 -0.000) 0.845 5.301 ( -0.000 0.919 -0.000) 0.919 5.329 ( 0.000 1.987 0.000) 1.987 5.367 ( 0.000 1.022 0.000) 1.022 5.409 ( 0.000 -0.239 0.000) 0.239 5.447 ( 0.000 0.466 -0.000) 0.466 5.476 ( 0.000 -2.067 0.000) 2.067 5.503 ( 0.000 1.015 0.000) 1.015 5.542 ( 0.000 -0.262 0.000) 0.262 5.559 ( 0.000 -1.351 0.000) 1.351 5.630 ( 0.000 1.309 0.000) 1.309 5.654 ( 0.000 0.192 0.000) 0.192 5.704 ( 0.000 -3.162 0.000) 3.162 5.723 ( -0.000 -3.122 -0.000) 3.122 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 11.524 10.324 -0.000) 15.472 1.218 ( 6.702 16.520 0.000) 17.828 1.336 ( 6.113 -10.364 -0.000) 12.033 1.476 ( 5.429 -6.012 -0.000) 8.100 1.514 ( 5.271 -13.617 -0.000) 14.601 1.544 ( 3.377 -8.624 -0.000) 9.261 1.858 ( 0.499 3.073 0.000) 3.113 1.920 ( -2.032 3.335 0.000) 3.905 1.953 ( -0.482 3.378 0.000) 3.413 2.004 ( 1.722 9.906 0.000) 10.054 2.078 ( 1.749 5.489 0.000) 5.761 2.083 ( -1.761 5.156 0.000) 5.448 2.101 ( -3.697 1.538 0.000) 4.004 2.155 ( -4.453 0.469 0.000) 4.477 2.232 ( -4.071 -2.911 0.000) 5.005 2.242 ( -2.218 0.402 0.000) 2.254 2.318 ( -5.180 -0.109 0.000) 5.182 2.363 ( 1.616 -0.701 -0.000) 1.762 2.425 ( 2.628 -0.454 -0.000) 2.667 2.454 ( 3.133 1.533 -0.000) 3.488 2.476 ( 1.086 0.864 -0.000) 1.388 2.538 ( 1.615 -1.952 -0.000) 2.534 2.545 ( 2.612 -1.968 -0.000) 3.271 2.598 ( 1.535 -3.356 -0.000) 3.690 2.612 ( 0.666 -6.141 -0.000) 6.177 2.652 ( 2.179 -4.579 -0.000) 5.071 2.682 ( 3.140 -1.321 -0.000) 3.407 2.715 ( -0.779 -1.936 -0.000) 2.087 2.733 ( 4.642 -3.128 -0.000) 5.597 2.751 ( 1.985 -1.979 -0.000) 2.803 2.823 ( -0.222 1.998 0.000) 2.010 2.849 ( 2.267 -0.182 -0.000) 2.274 2.889 ( 2.659 -1.892 -0.000) 3.264 2.898 ( 2.649 -3.024 -0.000) 4.020 2.961 ( 4.826 -0.243 -0.000) 4.832 3.005 ( -1.710 -2.141 -0.000) 2.741 3.027 ( -0.076 1.073 0.000) 1.075 3.051 ( 0.156 2.205 0.000) 2.211 3.075 ( 0.618 0.118 -0.000) 0.629 3.108 ( 0.273 0.700 0.000) 0.752 3.128 ( 0.737 1.982 0.000) 2.115 3.160 ( -1.838 0.508 0.000) 1.907 3.227 ( -0.252 -0.758 -0.000) 0.799 3.245 ( 0.311 -0.777 -0.000) 0.837 3.270 ( 0.513 1.015 0.000) 1.137 3.310 ( -0.737 -1.016 -0.000) 1.255 3.336 ( -0.700 0.858 0.000) 1.107 3.376 ( 1.594 -1.735 -0.000) 2.357 3.426 ( -0.388 2.579 0.000) 2.609 3.453 ( -1.301 0.461 0.000) 1.380 3.488 ( -1.783 0.662 0.000) 1.902 3.498 ( 0.406 -2.049 -0.000) 2.089 3.556 ( 0.441 3.336 0.000) 3.365 3.572 ( -2.346 0.399 0.000) 2.380 3.588 ( -0.183 -0.719 -0.000) 0.742 3.622 ( -1.233 -0.446 0.000) 1.312 3.636 ( 0.906 1.822 0.000) 2.035 3.690 ( 0.042 -0.941 -0.000) 0.942 3.744 ( -1.321 1.332 0.000) 1.876 3.755 ( -0.775 -0.162 0.000) 0.791 3.771 ( 1.487 -1.224 -0.000) 1.926 3.793 ( -0.337 1.081 0.000) 1.132 3.849 ( 1.589 0.640 -0.000) 1.713 3.876 ( -1.089 1.759 0.000) 2.069 3.899 ( -1.522 0.990 0.000) 1.816 3.950 ( -8.343 -1.943 0.000) 8.567 3.985 ( -3.374 1.462 0.000) 3.677 3.991 ( -4.558 0.554 0.000) 4.592 4.042 ( -5.210 -0.022 0.000) 5.210 4.080 ( -3.109 -1.701 0.000) 3.544 4.084 ( -6.357 0.715 0.000) 6.397 4.145 ( -10.010 0.990 0.000) 10.059 4.153 ( -6.825 -0.685 0.000) 6.860 4.198 ( -3.744 1.944 0.000) 4.218 4.221 ( -2.416 0.937 0.000) 2.591 4.234 ( -2.979 0.087 0.000) 2.981 4.303 ( -4.317 -0.464 0.000) 4.342 4.332 ( -0.477 -0.892 -0.000) 1.012 4.356 ( 2.187 1.062 -0.000) 2.431 4.400 ( 0.729 -2.023 -0.000) 2.150 4.426 ( -0.228 -2.815 -0.000) 2.824 4.437 ( -1.689 0.673 0.000) 1.818 4.461 ( 1.502 -1.103 -0.000) 1.863 4.486 ( -0.619 0.948 0.000) 1.132 4.497 ( 1.144 -0.417 -0.000) 1.218 4.582 ( -0.194 -1.822 -0.000) 1.832 4.606 ( 0.874 -1.206 -0.000) 1.489 4.673 ( 1.327 0.271 -0.000) 1.355 4.739 ( 2.856 1.495 -0.000) 3.223 4.784 ( 6.497 0.062 -0.000) 6.497 4.814 ( 1.586 -1.665 -0.000) 2.299 4.836 ( 1.892 0.617 -0.000) 1.990 4.879 ( 2.025 -0.110 -0.000) 2.028 4.902 ( 1.968 0.580 -0.000) 2.052 4.963 ( 1.403 -3.159 -0.000) 3.457 4.978 ( 0.388 -0.517 -0.000) 0.647 5.000 ( 2.201 -2.790 -0.000) 3.554 5.021 ( 0.742 0.314 -0.000) 0.806 5.047 ( 2.493 0.028 -0.000) 2.493 5.064 ( 3.264 -0.782 -0.000) 3.356 5.097 ( 2.682 3.552 0.000) 4.451 5.105 ( -0.094 0.436 0.000) 0.446 5.151 ( 0.326 2.147 0.000) 2.171 5.168 ( 1.067 -1.603 -0.000) 1.926 5.214 ( 3.535 -2.216 -0.000) 4.172 5.248 ( 0.611 0.714 0.000) 0.940 5.258 ( 0.563 1.816 0.000) 1.901 5.271 ( 2.059 0.161 -0.000) 2.065 5.309 ( 0.130 0.385 0.000) 0.406 5.363 ( 0.430 0.470 0.000) 0.638 5.407 ( -0.620 -1.530 -0.000) 1.651 5.424 ( 1.827 -0.278 -0.000) 1.848 5.479 ( 0.461 1.412 0.000) 1.486 5.512 ( -0.603 -0.675 -0.000) 0.905 5.546 ( -0.032 0.349 0.000) 0.350 5.589 ( -1.571 1.064 0.000) 1.898 5.641 ( -1.390 2.138 0.000) 2.550 5.659 ( -0.784 -0.567 0.000) 0.968 5.766 ( -3.660 -0.186 0.000) 3.665 5.786 ( -2.639 -2.035 0.000) 3.333 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 9.022 -9.410 0.000) 13.036 1.314 ( 9.410 -9.022 0.000) 13.036 1.444 ( 9.443 -10.843 0.000) 14.378 1.444 ( 10.843 -9.443 0.000) 14.378 1.630 ( -6.052 -1.874 0.000) 6.336 1.630 ( 1.874 6.052 0.000) 6.336 1.750 ( -4.050 -3.632 0.000) 5.441 1.750 ( 3.632 4.050 0.000) 5.441 1.968 ( -4.659 1.906 0.000) 5.034 1.968 ( -1.906 4.659 0.000) 5.034 2.110 ( -4.519 2.314 0.000) 5.077 2.110 ( -2.314 4.519 0.000) 5.077 2.157 ( -4.933 3.698 0.000) 6.166 2.157 ( -3.698 4.933 0.000) 6.166 2.256 ( 2.343 -3.253 0.000) 4.009 2.256 ( 3.253 -2.343 0.000) 4.009 2.346 ( 2.103 -3.604 0.000) 4.173 2.346 ( 3.604 -2.103 0.000) 4.173 2.432 ( 3.674 -3.893 -0.000) 5.353 2.432 ( 3.893 -3.674 -0.000) 5.353 2.512 ( 1.662 -3.275 0.000) 3.673 2.512 ( 3.275 -1.662 0.000) 3.673 2.531 ( -1.290 -2.105 0.000) 2.469 2.531 ( 2.105 1.290 0.000) 2.469 2.628 ( 1.407 -3.111 -0.000) 3.414 2.628 ( 3.111 -1.407 -0.000) 3.414 2.690 ( -0.268 -5.967 0.000) 5.973 2.690 ( 5.967 0.268 0.000) 5.973 2.747 ( 1.607 -3.529 0.000) 3.878 2.747 ( 3.529 -1.607 0.000) 3.878 2.853 ( 2.408 -3.510 -0.000) 4.257 2.853 ( 3.510 -2.408 -0.000) 4.257 2.954 ( -1.632 -2.147 0.000) 2.697 2.954 ( 2.147 1.632 0.000) 2.697 3.013 ( -0.142 -0.684 0.000) 0.699 3.013 ( 0.684 0.142 0.000) 0.699 3.051 ( -3.447 -3.087 0.000) 4.627 3.051 ( 3.087 3.447 0.000) 4.627 3.084 ( 0.031 -1.451 -0.000) 1.452 3.084 ( 1.451 -0.031 -0.000) 1.452 3.149 ( -0.482 0.331 0.000) 0.585 3.149 ( -0.331 0.482 0.000) 0.585 3.202 ( -2.179 0.357 0.000) 2.208 3.202 ( -0.357 2.179 0.000) 2.208 3.300 ( -1.107 -0.258 0.000) 1.137 3.300 ( 0.258 1.107 0.000) 1.137 3.370 ( -1.901 -2.214 -0.000) 2.918 3.370 ( 2.214 1.901 -0.000) 2.918 3.434 ( -0.732 -0.741 0.000) 1.041 3.434 ( 0.741 0.732 0.000) 1.041 3.459 ( -1.987 -0.298 0.000) 2.009 3.459 ( 0.298 1.987 0.000) 2.009 3.577 ( -2.649 1.486 0.000) 3.037 3.577 ( -1.486 2.649 0.000) 3.037 3.632 ( -1.645 -0.639 0.000) 1.765 3.632 ( 0.639 1.645 0.000) 1.765 3.686 ( -1.646 -0.923 0.000) 1.887 3.686 ( 0.923 1.646 0.000) 1.887 3.721 ( -4.101 0.655 0.000) 4.153 3.721 ( -0.655 4.101 0.000) 4.153 3.801 ( -3.676 2.398 0.000) 4.389 3.801 ( -2.398 3.676 0.000) 4.389 3.834 ( -4.827 -1.296 0.000) 4.998 3.834 ( 1.296 4.827 0.000) 4.998 3.902 ( -4.212 2.729 0.000) 5.019 3.902 ( -2.729 4.212 0.000) 5.019 3.960 ( -7.439 3.864 0.000) 8.383 3.960 ( -3.864 7.439 0.000) 8.383 3.986 ( -6.064 3.058 0.000) 6.791 3.986 ( -3.058 6.064 0.000) 6.791 4.016 ( -2.641 -0.815 0.000) 2.764 4.016 ( 0.815 2.641 0.000) 2.764 4.132 ( -4.020 -1.721 0.000) 4.373 4.132 ( 1.721 4.020 0.000) 4.373 4.203 ( -1.451 0.899 0.000) 1.707 4.203 ( -0.899 1.451 0.000) 1.707 4.282 ( -2.341 -0.232 0.000) 2.353 4.282 ( 0.232 2.341 0.000) 2.353 4.396 ( 0.678 -2.094 -0.000) 2.200 4.396 ( 2.094 -0.678 -0.000) 2.200 4.444 ( 0.383 -2.512 -0.000) 2.541 4.444 ( 2.512 -0.383 -0.000) 2.541 4.465 ( 0.201 -0.324 0.000) 0.381 4.465 ( 0.324 -0.201 0.000) 0.381 4.541 ( -1.774 -1.501 0.000) 2.324 4.541 ( 1.501 1.774 0.000) 2.324 4.596 ( -2.797 -0.622 0.000) 2.865 4.596 ( 0.622 2.797 0.000) 2.865 4.811 ( 2.749 -3.016 0.000) 4.081 4.811 ( 3.016 -2.749 0.000) 4.081 4.873 ( 1.209 -3.240 0.000) 3.459 4.873 ( 3.240 -1.209 0.000) 3.459 4.909 ( 0.862 -3.264 -0.000) 3.376 4.909 ( 3.264 -0.862 -0.000) 3.376 4.949 ( 0.284 -1.622 -0.000) 1.647 4.949 ( 1.622 -0.284 -0.000) 1.647 4.998 ( 2.923 -3.053 0.000) 4.226 4.998 ( 3.053 -2.923 0.000) 4.226 5.115 ( 0.841 -0.850 0.000) 1.196 5.115 ( 0.850 -0.841 0.000) 1.196 5.123 ( -0.777 -0.483 0.000) 0.915 5.123 ( 0.483 0.777 0.000) 0.915 5.177 ( 1.388 -1.901 0.000) 2.354 5.177 ( 1.901 -1.388 0.000) 2.354 5.231 ( -1.304 -0.162 0.000) 1.314 5.231 ( 0.162 1.304 0.000) 1.314 5.305 ( -0.699 -0.169 0.000) 0.719 5.305 ( 0.169 0.699 0.000) 0.719 5.363 ( -0.919 -0.021 0.000) 0.919 5.363 ( 0.021 0.919 0.000) 0.919 5.402 ( -0.392 -3.777 -0.000) 3.797 5.402 ( 3.777 0.392 -0.000) 3.797 5.486 ( -0.974 -0.751 0.000) 1.230 5.486 ( 0.751 0.974 0.000) 1.230 5.562 ( -1.199 -0.546 0.000) 1.318 5.562 ( 0.546 1.199 0.000) 1.318 5.633 ( -0.348 -3.520 0.000) 3.537 5.633 ( 3.520 0.348 0.000) 3.537 5.747 ( -5.285 3.307 0.000) 6.234 5.747 ( -3.307 5.285 0.000) 6.234 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -11.520 -0.000 0.000) 11.520 1.154 ( -17.908 -0.000 0.000) 17.908 1.280 ( 11.350 0.000 -0.000) 11.350 1.404 ( 6.255 0.000 -0.000) 6.255 1.470 ( 15.146 0.000 -0.000) 15.146 1.513 ( 8.689 0.000 -0.000) 8.689 1.848 ( -4.105 -0.000 0.000) 4.105 1.941 ( -5.313 -0.000 0.000) 5.313 1.965 ( -18.830 -0.000 0.000) 18.830 1.976 ( -3.934 -0.000 0.000) 3.934 2.018 ( -6.871 -0.000 0.000) 6.871 2.097 ( -1.815 -0.000 0.000) 1.815 2.197 ( 1.860 0.000 -0.000) 1.860 2.209 ( 2.578 0.000 -0.000) 2.578 2.247 ( 6.018 0.000 -0.000) 6.018 2.287 ( 1.995 0.000 -0.000) 1.995 2.332 ( -4.516 -0.000 0.000) 4.516 2.356 ( 5.608 0.000 -0.000) 5.608 2.407 ( 1.409 0.000 -0.000) 1.409 2.437 ( -2.448 -0.000 0.000) 2.448 2.458 ( 2.795 0.000 -0.000) 2.795 2.512 ( 2.051 0.000 -0.000) 2.051 2.567 ( 0.779 0.000 -0.000) 0.779 2.585 ( 2.047 0.000 -0.000) 2.047 2.605 ( -0.210 -0.000 0.000) 0.210 2.613 ( 2.874 0.000 -0.000) 2.874 2.635 ( 1.087 0.000 -0.000) 1.087 2.664 ( 5.824 0.000 -0.000) 5.824 2.730 ( 2.995 0.000 -0.000) 2.995 2.730 ( 1.192 0.000 -0.000) 1.192 2.826 ( 1.576 0.000 -0.000) 1.576 2.835 ( 0.016 0.000 -0.000) 0.016 2.859 ( 4.006 0.000 -0.000) 4.006 2.879 ( 1.699 0.000 -0.000) 1.699 2.904 ( -2.130 -0.000 0.000) 2.130 3.014 ( 1.438 0.000 -0.000) 1.438 3.030 ( 3.248 0.000 -0.000) 3.248 3.056 ( -4.137 -0.000 0.000) 4.137 3.082 ( -2.752 -0.000 0.000) 2.752 3.094 ( -1.218 -0.000 0.000) 1.218 3.125 ( -2.431 -0.000 0.000) 2.431 3.195 ( -4.204 -0.000 0.000) 4.204 3.211 ( 2.854 0.000 -0.000) 2.854 3.241 ( 0.917 0.000 -0.000) 0.917 3.253 ( 2.248 0.000 -0.000) 2.248 3.325 ( 0.625 0.000 -0.000) 0.625 3.346 ( 1.706 0.000 -0.000) 1.706 3.348 ( -0.084 -0.000 0.000) 0.084 3.433 ( -0.208 -0.000 0.000) 0.208 3.476 ( 2.817 0.000 -0.000) 2.817 3.481 ( -3.807 -0.000 0.000) 3.807 3.523 ( -4.163 -0.000 0.000) 4.163 3.544 ( -1.819 -0.000 0.000) 1.819 3.587 ( 1.683 0.000 -0.000) 1.683 3.599 ( -0.381 -0.000 0.000) 0.381 3.628 ( -1.535 -0.000 0.000) 1.535 3.642 ( 3.694 0.000 -0.000) 3.694 3.693 ( -1.170 -0.000 0.000) 1.170 3.726 ( -1.717 -0.000 0.000) 1.717 3.743 ( -0.944 -0.000 0.000) 0.944 3.793 ( -0.102 -0.000 0.000) 0.102 3.798 ( -0.019 -0.000 0.000) 0.019 3.814 ( -1.288 -0.000 0.000) 1.288 3.886 ( -1.780 -0.000 0.000) 1.780 3.907 ( 0.583 0.000 -0.000) 0.583 4.018 ( -2.834 -0.000 0.000) 2.834 4.030 ( 0.478 0.000 -0.000) 0.478 4.060 ( 1.352 0.000 -0.000) 1.352 4.094 ( 0.283 0.000 -0.000) 0.283 4.139 ( -1.264 -0.000 0.000) 1.264 4.165 ( 1.681 0.000 -0.000) 1.681 4.172 ( -1.005 -0.000 0.000) 1.005 4.225 ( 1.130 0.000 -0.000) 1.130 4.249 ( 0.017 0.000 -0.000) 0.017 4.286 ( -0.448 -0.000 0.000) 0.448 4.297 ( 0.927 0.000 -0.000) 0.927 4.311 ( -0.364 -0.000 0.000) 0.364 4.328 ( -1.133 -0.000 0.000) 1.133 4.388 ( 1.867 0.000 -0.000) 1.867 4.410 ( 0.216 0.000 -0.000) 0.216 4.426 ( 0.107 0.000 -0.000) 0.107 4.456 ( 1.931 0.000 -0.000) 1.931 4.464 ( 3.109 0.000 -0.000) 3.109 4.504 ( -0.804 -0.000 0.000) 0.804 4.512 ( -1.125 -0.000 0.000) 1.125 4.539 ( -2.335 -0.000 0.000) 2.335 4.607 ( 2.480 0.000 -0.000) 2.480 4.618 ( 0.779 0.000 -0.000) 0.779 4.641 ( 1.945 0.000 -0.000) 1.945 4.753 ( -1.047 -0.000 0.000) 1.047 4.791 ( 1.906 0.000 -0.000) 1.906 4.815 ( -1.122 -0.000 0.000) 1.122 4.839 ( 0.481 0.000 -0.000) 0.481 4.923 ( 0.528 0.000 -0.000) 0.528 4.930 ( -2.564 -0.000 0.000) 2.564 4.968 ( 3.667 0.000 -0.000) 3.667 4.981 ( 1.632 0.000 -0.000) 1.632 5.017 ( -0.068 -0.000 0.000) 0.068 5.023 ( -2.966 -0.000 0.000) 2.966 5.026 ( 3.401 0.000 -0.000) 3.401 5.080 ( -0.481 -0.000 0.000) 0.481 5.102 ( -5.180 -0.000 0.000) 5.180 5.139 ( 0.537 0.000 -0.000) 0.537 5.141 ( 1.752 0.000 -0.000) 1.752 5.198 ( 1.290 0.000 -0.000) 1.290 5.207 ( -0.328 -0.000 0.000) 0.328 5.255 ( -1.447 -0.000 0.000) 1.447 5.257 ( 0.103 0.000 -0.000) 0.103 5.316 ( -0.272 -0.000 0.000) 0.272 5.356 ( -1.695 -0.000 0.000) 1.695 5.406 ( 0.656 0.000 -0.000) 0.656 5.414 ( 3.295 0.000 -0.000) 3.295 5.475 ( -1.773 -0.000 0.000) 1.773 5.516 ( 0.176 0.000 -0.000) 0.176 5.543 ( -0.683 -0.000 0.000) 0.683 5.603 ( -0.972 -0.000 0.000) 0.972 5.659 ( -7.101 -0.000 0.000) 7.101 5.674 ( 5.784 0.000 -0.000) 5.784 5.807 ( 7.041 0.000 -0.000) 7.041 5.809 ( -5.100 -0.000 0.000) 5.100 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -0.000 0.000 22.920) 22.920 0.446 ( -0.000 0.000 22.920) 22.920 0.808 ( -0.000 0.000 42.594) 42.594 1.217 ( 0.000 -0.000 -18.239) 18.239 1.217 ( 0.000 -0.000 -18.239) 18.239 1.805 ( -0.000 0.000 8.369) 8.369 1.805 ( -0.000 0.000 8.369) 8.369 1.952 ( 0.000 -0.000 -1.017) 1.017 1.974 ( 0.000 -0.000 -2.053) 2.053 1.990 ( 0.000 -0.000 -2.888) 2.888 1.990 ( 0.000 -0.000 -2.888) 2.888 2.089 ( 0.000 -0.000 -0.295) 0.295 2.174 ( -0.000 0.000 2.917) 2.917 2.174 ( -0.000 0.000 2.917) 2.917 2.271 ( 0.000 -0.000 -19.295) 19.295 2.279 ( 0.000 -0.000 -2.375) 2.375 2.301 ( 0.000 -0.000 -5.075) 5.075 2.360 ( -0.000 0.000 3.616) 3.616 2.360 ( -0.000 0.000 3.616) 3.616 2.400 ( 0.000 -0.000 -5.706) 5.706 2.437 ( -0.000 0.000 3.275) 3.275 2.437 ( -0.000 0.000 3.275) 3.275 2.515 ( -0.000 0.000 2.277) 2.277 2.532 ( 0.000 -0.000 -4.172) 4.172 2.532 ( 0.000 -0.000 -4.172) 4.172 2.533 ( -0.000 0.000 1.400) 1.400 2.546 ( 0.000 -0.000 -5.879) 5.879 2.639 ( -0.000 0.000 0.469) 0.469 2.678 ( 0.000 -0.000 -0.396) 0.396 2.678 ( 0.000 -0.000 -0.396) 0.396 2.764 ( 0.000 -0.000 -3.065) 3.065 2.764 ( 0.000 -0.000 -3.065) 3.065 2.825 ( 0.000 -0.000 -3.573) 3.573 2.828 ( 0.000 -0.000 -12.285) 12.285 2.962 ( 0.000 -0.000 -0.494) 0.494 2.962 ( 0.000 -0.000 -0.494) 0.494 3.054 ( -0.000 0.000 1.864) 1.864 3.070 ( -0.000 0.000 2.173) 2.173 3.070 ( -0.000 0.000 2.173) 2.173 3.098 ( -0.000 0.000 3.957) 3.957 3.205 ( -0.000 0.000 1.319) 1.319 3.217 ( -0.000 0.000 2.500) 2.500 3.223 ( 0.000 -0.000 -3.242) 3.242 3.260 ( -0.000 0.000 0.471) 0.471 3.274 ( 0.000 -0.000 -0.328) 0.328 3.274 ( 0.000 -0.000 -0.328) 0.328 3.373 ( 0.000 -0.000 -0.980) 0.980 3.373 ( 0.000 -0.000 -0.980) 0.980 3.497 ( -0.000 0.000 4.772) 4.772 3.520 ( -0.000 0.000 4.364) 4.364 3.571 ( -0.000 0.000 0.491) 0.491 3.608 ( -0.000 0.000 2.672) 2.672 3.608 ( -0.000 0.000 2.672) 2.672 3.616 ( 0.000 -0.000 -0.163) 0.163 3.700 ( -0.000 0.000 0.015) 0.015 3.742 ( 0.000 -0.000 -0.898) 0.898 3.742 ( 0.000 -0.000 -0.898) 0.898 3.753 ( -0.000 0.000 0.523) 0.523 3.766 ( 0.000 -0.000 -2.321) 2.321 3.785 ( 0.000 -0.000 -0.856) 0.856 3.891 ( -0.000 0.000 0.745) 0.745 3.891 ( -0.000 0.000 0.745) 0.745 3.977 ( -0.000 0.000 2.191) 2.191 3.977 ( -0.000 0.000 2.191) 2.191 4.052 ( 0.000 -0.000 -0.422) 0.422 4.052 ( 0.000 -0.000 -0.422) 0.422 4.118 ( -0.000 0.000 3.734) 3.734 4.132 ( -0.000 0.000 1.066) 1.066 4.176 ( 0.000 -0.000 -1.609) 1.609 4.176 ( 0.000 -0.000 -1.609) 1.609 4.195 ( -0.000 0.000 4.563) 4.563 4.247 ( -0.000 0.000 1.175) 1.175 4.247 ( -0.000 0.000 1.175) 1.175 4.269 ( 0.000 -0.000 -1.070) 1.070 4.324 ( 0.000 -0.000 -1.547) 1.547 4.346 ( -0.000 0.000 1.341) 1.341 4.374 ( 0.000 -0.000 -2.360) 2.360 4.381 ( 0.000 -0.000 -2.777) 2.777 4.381 ( 0.000 -0.000 -2.777) 2.777 4.403 ( 0.000 -0.000 -0.021) 0.021 4.440 ( -0.000 0.000 1.898) 1.898 4.440 ( -0.000 0.000 1.898) 1.898 4.475 ( 0.000 -0.000 -0.570) 0.570 4.528 ( 0.000 -0.000 -2.777) 2.777 4.532 ( 0.000 -0.000 -0.677) 0.677 4.543 ( 0.000 -0.000 -1.543) 1.543 4.543 ( 0.000 -0.000 -1.543) 1.543 4.583 ( 0.000 -0.000 -5.390) 5.390 4.616 ( 0.000 -0.000 -1.865) 1.865 4.616 ( 0.000 -0.000 -1.865) 1.865 4.777 ( -0.000 0.000 1.427) 1.427 4.777 ( -0.000 0.000 1.427) 1.427 4.800 ( -0.000 0.000 0.298) 0.298 4.808 ( 0.000 -0.000 -2.883) 2.883 4.855 ( -0.000 0.000 2.069) 2.069 4.855 ( -0.000 0.000 2.069) 2.069 4.940 ( -0.000 0.000 2.476) 2.476 4.963 ( -0.000 0.000 2.594) 2.594 5.003 ( 0.000 -0.000 -4.079) 4.079 5.003 ( 0.000 -0.000 -4.079) 4.079 5.008 ( 0.000 -0.000 -0.516) 0.516 5.034 ( -0.000 0.000 1.141) 1.141 5.059 ( 0.000 -0.000 -0.631) 0.631 5.124 ( -0.000 0.000 1.499) 1.499 5.169 ( 0.000 -0.000 -2.455) 2.455 5.241 ( 0.000 -0.000 -3.434) 3.434 5.286 ( 0.000 -0.000 -0.389) 0.389 5.286 ( 0.000 -0.000 -0.389) 0.389 5.318 ( -0.000 0.000 1.188) 1.188 5.318 ( -0.000 0.000 1.188) 1.188 5.343 ( -0.000 0.000 0.353) 0.353 5.407 ( 0.000 -0.000 -3.240) 3.240 5.443 ( -0.000 0.000 2.214) 2.214 5.486 ( -0.000 0.000 1.524) 1.524 5.486 ( -0.000 0.000 1.524) 1.524 5.533 ( -0.000 0.000 1.288) 1.288 5.537 ( 0.000 -0.000 -2.446) 2.446 5.583 ( 0.000 -0.000 -0.794) 0.794 5.985 ( -0.000 0.000 2.448) 2.448 6.118 ( 0.000 -0.000 -3.378) 3.378 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -1.659 -1.659 -0.000) 2.347 1.562 ( 1.659 1.659 -0.000) 2.347 1.562 ( -3.829 -3.829 0.000) 5.415 1.562 ( 3.829 3.829 0.000) 5.415 1.757 ( -1.661 -1.661 0.000) 2.350 1.757 ( 1.661 1.661 0.000) 2.350 1.799 ( -4.691 -4.691 -0.000) 6.634 1.799 ( 4.691 4.691 -0.000) 6.634 1.835 ( -0.802 -0.802 0.000) 1.135 1.835 ( 0.802 0.802 0.000) 1.135 1.888 ( -2.289 -2.289 0.000) 3.238 1.888 ( 2.289 2.289 0.000) 3.238 2.117 ( -0.379 -0.379 0.000) 0.536 2.117 ( 0.379 0.379 0.000) 0.536 2.257 ( -3.509 -3.509 -0.000) 4.963 2.257 ( 3.509 3.509 -0.000) 4.963 2.351 ( -2.074 -2.074 0.000) 2.933 2.351 ( 2.074 2.074 0.000) 2.933 2.499 ( -3.116 -3.116 0.000) 4.406 2.499 ( 3.116 3.116 -0.000) 4.406 2.552 ( -1.536 -1.536 0.000) 2.173 2.552 ( 1.536 1.536 0.000) 2.173 2.615 ( -0.593 -0.593 -0.000) 0.838 2.615 ( 0.593 0.593 -0.000) 0.838 2.692 ( -1.645 -1.645 -0.000) 2.326 2.692 ( 1.645 1.645 -0.000) 2.326 2.708 ( -1.012 -1.012 0.000) 1.432 2.708 ( 1.012 1.012 0.000) 1.432 2.877 ( -0.359 -0.359 -0.000) 0.507 2.877 ( 0.359 0.359 -0.000) 0.507 2.908 ( -1.213 -1.213 -0.000) 1.716 2.908 ( 1.213 1.213 0.000) 1.716 2.951 ( -0.742 -0.742 0.000) 1.050 2.951 ( 0.742 0.742 0.000) 1.050 3.023 ( -1.620 -1.620 0.000) 2.292 3.023 ( 1.620 1.620 -0.000) 2.292 3.091 ( -0.267 -0.267 0.000) 0.378 3.091 ( 0.267 0.267 0.000) 0.378 3.114 ( -0.604 -0.604 0.000) 0.855 3.114 ( 0.604 0.604 0.000) 0.855 3.128 ( -0.037 -0.037 -0.000) 0.052 3.128 ( 0.037 0.037 -0.000) 0.052 3.225 ( -0.507 -0.507 0.000) 0.718 3.225 ( 0.507 0.507 0.000) 0.718 3.251 ( -1.178 -1.178 0.000) 1.666 3.251 ( 1.178 1.178 0.000) 1.666 3.346 ( -1.674 -1.674 0.000) 2.368 3.346 ( 1.674 1.674 0.000) 2.368 3.391 ( -0.760 -0.760 -0.000) 1.075 3.391 ( 0.760 0.760 0.000) 1.075 3.506 ( -0.640 -0.640 0.000) 0.905 3.506 ( 0.640 0.640 0.000) 0.905 3.525 ( -1.158 -1.158 -0.000) 1.638 3.525 ( 1.158 1.158 -0.000) 1.638 3.592 ( -0.289 -0.289 0.000) 0.409 3.592 ( 0.289 0.289 0.000) 0.409 3.640 ( -2.062 -2.062 0.000) 2.917 3.640 ( 2.062 2.062 0.000) 2.917 3.715 ( -1.082 -1.082 0.000) 1.530 3.715 ( 1.082 1.082 0.000) 1.530 3.748 ( -1.842 -1.842 -0.000) 2.604 3.748 ( 1.842 1.842 0.000) 2.604 3.759 ( -0.069 -0.069 0.000) 0.098 3.759 ( 0.069 0.069 0.000) 0.098 3.821 ( -0.088 -0.088 0.000) 0.125 3.821 ( 0.088 0.088 0.000) 0.125 3.837 ( -0.655 -0.655 0.000) 0.927 3.837 ( 0.655 0.655 -0.000) 0.927 3.916 ( -0.584 -0.584 0.000) 0.826 3.916 ( 0.584 0.584 0.000) 0.826 4.006 ( -1.646 -1.646 0.000) 2.328 4.006 ( 1.646 1.646 0.000) 2.328 4.132 ( -1.470 -1.470 0.000) 2.078 4.132 ( 1.470 1.470 0.000) 2.078 4.134 ( -1.660 -1.660 -0.000) 2.347 4.134 ( 1.660 1.660 -0.000) 2.347 4.335 ( -0.210 -0.210 0.000) 0.297 4.335 ( 0.210 0.210 0.000) 0.297 4.340 ( -1.067 -1.067 -0.000) 1.509 4.340 ( 1.067 1.067 -0.000) 1.509 4.479 ( -0.007 -0.007 0.000) 0.010 4.479 ( 0.007 0.007 0.000) 0.010 4.492 ( -0.484 -0.484 0.000) 0.685 4.492 ( 0.484 0.484 0.000) 0.685 4.547 ( -2.258 -2.258 0.000) 3.194 4.547 ( 2.258 2.258 0.000) 3.194 4.564 ( -0.331 -0.331 -0.000) 0.469 4.564 ( 0.331 0.331 -0.000) 0.469 4.858 ( -0.683 -0.683 -0.000) 0.965 4.858 ( 0.683 0.683 -0.000) 0.965 4.919 ( -0.077 -0.077 0.000) 0.109 4.919 ( 0.077 0.077 0.000) 0.109 4.949 ( -0.319 -0.319 0.000) 0.452 4.949 ( 0.319 0.319 0.000) 0.452 5.017 ( -1.039 -1.039 0.000) 1.469 5.017 ( 1.039 1.039 0.000) 1.469 5.071 ( -0.527 -0.527 0.000) 0.746 5.071 ( 0.527 0.527 0.000) 0.746 5.097 ( -0.855 -0.855 0.000) 1.210 5.097 ( 0.855 0.855 0.000) 1.210 5.147 ( -0.988 -0.988 -0.000) 1.398 5.147 ( 0.988 0.988 -0.000) 1.398 5.152 ( -0.602 -0.602 0.000) 0.851 5.152 ( 0.602 0.602 0.000) 0.851 5.229 ( -0.008 -0.008 0.000) 0.012 5.229 ( 0.008 0.008 0.000) 0.012 5.297 ( -0.255 -0.255 -0.000) 0.361 5.297 ( 0.255 0.255 -0.000) 0.361 5.384 ( -2.297 -2.297 0.000) 3.248 5.384 ( 2.297 2.297 -0.000) 3.248 5.398 ( -0.288 -0.288 0.000) 0.407 5.398 ( 0.288 0.288 0.000) 0.407 5.496 ( -1.178 -1.178 0.000) 1.666 5.496 ( 1.178 1.178 0.000) 1.666 5.544 ( -0.303 -0.303 0.000) 0.429 5.544 ( 0.303 0.303 0.000) 0.429 5.664 ( -0.524 -0.524 0.000) 0.741 5.664 ( 0.524 0.524 0.000) 0.741 5.671 ( -1.545 -1.545 -0.000) 2.185 5.671 ( 1.545 1.545 -0.000) 2.185 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 7.892 -9.724 -0.000) 12.523 1.163 ( 8.126 -7.371 -0.000) 10.971 1.243 ( 7.232 -12.623 -0.000) 14.548 1.299 ( 6.111 -11.611 -0.000) 13.121 1.540 ( 4.352 13.383 0.000) 14.073 1.560 ( 5.644 10.104 0.000) 11.573 1.844 ( -5.727 -4.891 0.000) 7.532 1.892 ( -7.140 -5.947 0.000) 9.292 1.995 ( -2.119 4.310 0.000) 4.802 2.078 ( -4.844 1.220 0.000) 4.995 2.093 ( 4.523 -8.493 -0.000) 9.622 2.116 ( 4.444 -9.374 -0.000) 10.375 2.156 ( 2.313 3.285 0.000) 4.017 2.176 ( 0.248 2.439 0.000) 2.452 2.213 ( 1.756 0.199 -0.000) 1.767 2.238 ( -0.861 0.982 0.000) 1.306 2.279 ( 1.428 2.186 0.000) 2.611 2.344 ( -2.725 -3.092 -0.000) 4.122 2.354 ( 3.527 -1.279 -0.000) 3.752 2.403 ( -0.387 -3.707 -0.000) 3.727 2.438 ( 1.862 -3.193 -0.000) 3.696 2.507 ( -1.335 -3.878 -0.000) 4.101 2.534 ( 1.013 1.508 0.000) 1.816 2.565 ( 3.658 -0.848 -0.000) 3.755 2.580 ( 0.172 -1.168 -0.000) 1.181 2.593 ( 0.944 0.899 -0.000) 1.303 2.631 ( 0.116 -2.660 -0.000) 2.662 2.668 ( 0.307 -3.250 -0.000) 3.265 2.695 ( 1.841 -3.657 -0.000) 4.094 2.717 ( 1.601 -0.968 -0.000) 1.870 2.785 ( 3.892 -3.959 -0.000) 5.552 2.809 ( 2.005 -3.422 -0.000) 3.966 2.902 ( 2.564 -0.489 -0.000) 2.610 2.927 ( 3.619 -0.246 -0.000) 3.628 2.980 ( 1.217 0.083 -0.000) 1.220 2.989 ( 0.612 4.526 0.000) 4.568 3.054 ( 2.066 1.446 -0.000) 2.521 3.063 ( -1.439 -0.101 0.000) 1.443 3.078 ( -0.592 0.975 0.000) 1.141 3.091 ( -1.909 -1.079 0.000) 2.192 3.159 ( -0.190 1.639 0.000) 1.650 3.167 ( -1.008 1.512 0.000) 1.817 3.223 ( -0.042 0.542 0.000) 0.543 3.224 ( -0.487 -0.032 0.000) 0.488 3.269 ( 2.213 0.416 -0.000) 2.252 3.324 ( 1.766 -1.352 -0.000) 2.224 3.332 ( -0.714 1.117 0.000) 1.326 3.386 ( 0.497 -3.526 -0.000) 3.561 3.435 ( -1.783 4.108 0.000) 4.478 3.465 ( -1.335 1.884 0.000) 2.309 3.490 ( -3.199 0.157 0.000) 3.203 3.515 ( -3.401 1.782 0.000) 3.840 3.575 ( 0.857 0.027 -0.000) 0.857 3.599 ( 0.985 -1.706 -0.000) 1.970 3.611 ( 0.869 3.302 0.000) 3.415 3.652 ( -1.863 4.780 0.000) 5.131 3.690 ( -0.515 2.274 0.000) 2.331 3.710 ( 0.152 -0.505 -0.000) 0.527 3.748 ( -0.493 3.682 0.000) 3.714 3.763 ( -1.815 1.234 0.000) 2.195 3.812 ( 0.181 3.849 0.000) 3.853 3.843 ( -0.836 5.135 0.000) 5.203 3.870 ( 0.974 0.668 -0.000) 1.181 3.931 ( -8.137 1.208 0.000) 8.227 3.936 ( -0.953 3.975 0.000) 4.088 3.989 ( -1.068 2.565 0.000) 2.778 4.003 ( -3.473 2.993 0.000) 4.585 4.029 ( -2.682 1.393 0.000) 3.022 4.056 ( -3.877 1.244 0.000) 4.072 4.066 ( -5.341 4.248 0.000) 6.825 4.124 ( -4.865 2.629 0.000) 5.529 4.152 ( -5.654 1.246 0.000) 5.790 4.172 ( -9.291 1.785 0.000) 9.460 4.218 ( -1.755 -0.183 0.000) 1.765 4.233 ( -5.599 0.212 0.000) 5.603 4.256 ( -2.722 1.981 0.000) 3.366 4.290 ( -3.575 -0.904 0.000) 3.688 4.320 ( -1.223 -0.759 0.000) 1.440 4.350 ( 2.574 -1.080 -0.000) 2.792 4.377 ( 1.500 -1.195 -0.000) 1.917 4.385 ( 2.767 0.426 -0.000) 2.800 4.429 ( 0.519 -1.478 -0.000) 1.567 4.455 ( 0.621 -0.234 -0.000) 0.663 4.477 ( -1.074 0.117 0.000) 1.080 4.532 ( -0.815 1.245 0.000) 1.488 4.554 ( 1.884 -0.532 -0.000) 1.958 4.583 ( 0.333 -0.422 -0.000) 0.537 4.666 ( -2.791 -0.900 0.000) 2.932 4.721 ( 6.013 -4.227 -0.000) 7.350 4.756 ( 4.388 -1.014 -0.000) 4.503 4.790 ( 3.698 -1.553 -0.000) 4.010 4.839 ( 2.614 -0.337 -0.000) 2.636 4.866 ( 1.291 -3.778 -0.000) 3.992 4.881 ( 0.805 -2.807 -0.000) 2.920 4.901 ( 1.727 0.230 -0.000) 1.742 4.946 ( 1.176 -2.290 -0.000) 2.575 4.955 ( 1.219 -2.544 -0.000) 2.821 4.962 ( 0.943 -3.005 -0.000) 3.149 5.064 ( 4.247 -0.183 -0.000) 4.251 5.084 ( 1.306 0.899 -0.000) 1.585 5.100 ( 2.233 -0.427 -0.000) 2.273 5.123 ( 1.804 -2.193 -0.000) 2.839 5.143 ( 0.426 0.136 -0.000) 0.447 5.159 ( -0.272 -1.296 -0.000) 1.324 5.226 ( 1.150 2.580 0.000) 2.825 5.242 ( -0.384 -0.764 -0.000) 0.855 5.278 ( 2.754 -0.247 -0.000) 2.765 5.314 ( 0.121 1.545 0.000) 1.550 5.324 ( 1.697 1.095 -0.000) 2.019 5.353 ( 0.853 0.366 -0.000) 0.928 5.364 ( 1.421 -2.074 -0.000) 2.514 5.419 ( 0.167 -1.808 -0.000) 1.816 5.485 ( -1.303 -0.402 0.000) 1.364 5.498 ( -0.294 0.325 0.000) 0.439 5.549 ( 0.720 -1.522 -0.000) 1.684 5.573 ( 1.471 -0.654 -0.000) 1.609 5.581 ( -0.085 -2.107 -0.000) 2.108 5.665 ( -2.082 -5.144 -0.000) 5.549 5.801 ( -2.905 8.240 0.000) 8.737 5.857 ( -4.832 4.461 0.000) 6.576 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 6.235 0.000 -0.000) 6.235 1.064 ( 10.776 0.000 -0.000) 10.776 1.184 ( 14.637 0.000 -0.000) 14.637 1.238 ( 11.012 0.000 -0.000) 11.012 1.494 ( -15.017 -0.000 0.000) 15.017 1.504 ( -9.184 -0.000 0.000) 9.184 1.904 ( -1.258 -0.000 0.000) 1.258 1.997 ( 11.141 0.000 -0.000) 11.141 2.001 ( 1.377 0.000 -0.000) 1.377 2.030 ( 15.470 0.000 -0.000) 15.470 2.043 ( -0.819 -0.000 0.000) 0.819 2.094 ( 2.341 0.000 -0.000) 2.341 2.175 ( -5.301 -0.000 0.000) 5.301 2.185 ( 1.633 0.000 -0.000) 1.633 2.202 ( -3.615 -0.000 0.000) 3.615 2.205 ( -0.746 -0.000 0.000) 0.746 2.288 ( -0.815 -0.000 0.000) 0.815 2.317 ( -1.367 -0.000 0.000) 1.367 2.374 ( 8.818 0.000 -0.000) 8.818 2.429 ( 2.176 0.000 -0.000) 2.176 2.429 ( -0.586 -0.000 0.000) 0.586 2.472 ( 0.657 0.000 -0.000) 0.657 2.532 ( 3.116 0.000 -0.000) 3.116 2.558 ( 0.342 0.000 -0.000) 0.342 2.565 ( 2.488 0.000 -0.000) 2.488 2.594 ( -0.599 -0.000 0.000) 0.599 2.637 ( -1.688 -0.000 0.000) 1.688 2.649 ( 0.678 0.000 -0.000) 0.678 2.681 ( 4.690 0.000 -0.000) 4.690 2.691 ( 1.812 0.000 -0.000) 1.812 2.755 ( 6.255 0.000 -0.000) 6.255 2.785 ( 2.763 0.000 -0.000) 2.763 2.874 ( 0.755 0.000 -0.000) 0.755 2.884 ( -1.498 -0.000 0.000) 1.498 2.962 ( -0.230 -0.000 0.000) 0.230 3.008 ( -0.503 -0.000 0.000) 0.503 3.017 ( -5.722 -0.000 0.000) 5.722 3.078 ( -1.171 -0.000 0.000) 1.171 3.085 ( 1.922 0.000 -0.000) 1.922 3.126 ( -1.297 -0.000 0.000) 1.297 3.157 ( -0.439 -0.000 0.000) 0.439 3.187 ( 0.779 0.000 -0.000) 0.779 3.201 ( -1.089 -0.000 0.000) 1.089 3.231 ( -1.234 -0.000 0.000) 1.234 3.241 ( -0.725 -0.000 0.000) 0.725 3.296 ( 1.549 0.000 -0.000) 1.549 3.346 ( -2.203 -0.000 0.000) 2.203 3.384 ( 4.257 0.000 -0.000) 4.257 3.450 ( -7.205 -0.000 0.000) 7.205 3.498 ( -2.060 -0.000 0.000) 2.060 3.505 ( 2.295 0.000 -0.000) 2.295 3.558 ( 0.570 0.000 -0.000) 0.570 3.564 ( -0.067 -0.000 0.000) 0.067 3.597 ( -4.079 -0.000 0.000) 4.079 3.597 ( -2.405 -0.000 0.000) 2.405 3.672 ( -6.128 -0.000 0.000) 6.128 3.691 ( -2.806 -0.000 0.000) 2.806 3.710 ( 1.683 0.000 -0.000) 1.683 3.740 ( -2.608 -0.000 0.000) 2.608 3.781 ( -1.166 -0.000 0.000) 1.166 3.827 ( -2.499 -0.000 0.000) 2.499 3.844 ( -6.475 -0.000 0.000) 6.475 3.847 ( -1.768 -0.000 0.000) 1.768 3.928 ( -3.012 -0.000 0.000) 3.012 3.996 ( -6.396 -0.000 0.000) 6.396 4.035 ( -0.922 -0.000 0.000) 0.922 4.043 ( -0.022 -0.000 0.000) 0.022 4.051 ( -2.049 -0.000 0.000) 2.049 4.113 ( -1.676 -0.000 0.000) 1.676 4.139 ( -0.311 -0.000 0.000) 0.311 4.193 ( 1.772 0.000 -0.000) 1.772 4.201 ( -4.098 -0.000 0.000) 4.098 4.203 ( -2.061 -0.000 0.000) 2.061 4.257 ( -0.268 -0.000 0.000) 0.268 4.274 ( -0.022 -0.000 0.000) 0.022 4.308 ( 1.703 0.000 -0.000) 1.703 4.311 ( -0.752 -0.000 0.000) 0.752 4.351 ( 2.506 0.000 -0.000) 2.506 4.362 ( -1.764 -0.000 0.000) 1.764 4.369 ( -0.608 -0.000 0.000) 0.608 4.417 ( 1.357 0.000 -0.000) 1.357 4.431 ( 1.812 0.000 -0.000) 1.812 4.437 ( -0.427 -0.000 0.000) 0.427 4.484 ( 1.749 0.000 -0.000) 1.749 4.521 ( 0.222 0.000 -0.000) 0.222 4.554 ( 0.858 0.000 -0.000) 0.858 4.592 ( 2.063 0.000 -0.000) 2.063 4.595 ( -0.611 -0.000 0.000) 0.611 4.633 ( -0.998 -0.000 0.000) 0.998 4.729 ( 3.208 0.000 -0.000) 3.208 4.758 ( 1.166 0.000 -0.000) 1.166 4.817 ( 1.105 0.000 -0.000) 1.105 4.836 ( 0.543 0.000 -0.000) 0.543 4.894 ( 2.285 0.000 -0.000) 2.285 4.896 ( 2.527 0.000 -0.000) 2.527 4.924 ( 4.187 0.000 -0.000) 4.187 4.952 ( 0.026 0.000 -0.000) 0.026 4.958 ( 2.668 0.000 -0.000) 2.668 5.002 ( 1.265 0.000 -0.000) 1.265 5.061 ( 0.484 0.000 -0.000) 0.484 5.084 ( 1.228 0.000 -0.000) 1.228 5.087 ( 0.583 0.000 -0.000) 0.583 5.147 ( -0.814 -0.000 0.000) 0.814 5.176 ( 1.322 0.000 -0.000) 1.322 5.208 ( -3.593 -0.000 0.000) 3.593 5.231 ( -0.339 -0.000 0.000) 0.339 5.252 ( 0.774 0.000 -0.000) 0.774 5.282 ( -2.669 -0.000 0.000) 2.669 5.337 ( 2.314 0.000 -0.000) 2.314 5.346 ( -0.681 -0.000 0.000) 0.681 5.347 ( 1.921 0.000 -0.000) 1.921 5.411 ( -0.363 -0.000 0.000) 0.363 5.499 ( 0.956 0.000 -0.000) 0.956 5.504 ( -0.855 -0.000 0.000) 0.855 5.539 ( 5.554 0.000 -0.000) 5.554 5.558 ( -0.391 -0.000 0.000) 0.391 5.586 ( 2.704 0.000 -0.000) 2.704 5.687 ( 5.468 0.000 -0.000) 5.468 5.834 ( -8.970 -0.000 0.000) 8.970 5.906 ( -5.153 -0.000 0.000) 5.153 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 6.065 -8.005 0.000) 10.044 0.988 ( 8.005 -6.065 0.000) 10.044 1.064 ( 7.230 -11.026 0.000) 13.186 1.064 ( 11.026 -7.230 0.000) 13.186 1.715 ( -2.112 -3.008 0.000) 3.676 1.715 ( 3.008 2.112 0.000) 3.676 1.784 ( -6.255 -3.548 0.000) 7.191 1.784 ( 3.548 6.255 0.000) 7.191 1.910 ( 5.429 -5.554 0.000) 7.767 1.910 ( 5.554 -5.429 0.000) 7.767 2.099 ( -3.591 2.341 0.000) 4.287 2.099 ( -2.341 3.591 0.000) 4.287 2.166 ( 1.061 -7.521 -0.000) 7.596 2.166 ( 7.521 -1.061 -0.000) 7.596 2.243 ( -1.576 0.676 0.000) 1.715 2.243 ( -0.676 1.576 0.000) 1.715 2.321 ( -2.816 0.221 0.000) 2.824 2.321 ( -0.221 2.816 0.000) 2.824 2.349 ( 0.447 -0.576 0.000) 0.729 2.349 ( 0.576 -0.447 0.000) 0.729 2.448 ( -0.488 -1.061 0.000) 1.168 2.448 ( 1.061 0.488 0.000) 1.168 2.536 ( 1.769 -1.869 0.000) 2.573 2.536 ( 1.869 -1.769 0.000) 2.573 2.558 ( 0.774 -1.479 0.000) 1.669 2.558 ( 1.479 -0.774 0.000) 1.669 2.615 ( 0.368 -0.885 0.000) 0.959 2.615 ( 0.885 -0.368 0.000) 0.959 2.674 ( -0.858 -2.496 -0.000) 2.639 2.674 ( 2.496 0.858 -0.000) 2.639 2.750 ( 0.444 -3.457 0.000) 3.485 2.750 ( 3.457 -0.444 0.000) 3.485 2.850 ( 4.310 -4.479 0.000) 6.216 2.850 ( 4.479 -4.310 0.000) 6.216 3.002 ( -1.391 -3.656 -0.000) 3.911 3.002 ( 3.656 1.391 -0.000) 3.911 3.037 ( -1.876 -0.472 0.000) 1.935 3.037 ( 0.472 1.876 0.000) 1.935 3.122 ( -2.021 -0.388 0.000) 2.058 3.122 ( 0.388 2.021 0.000) 2.058 3.197 ( -1.935 -0.050 0.000) 1.936 3.197 ( 0.050 1.935 0.000) 1.936 3.232 ( -0.783 -0.101 0.000) 0.789 3.232 ( 0.101 0.783 0.000) 0.789 3.304 ( 0.423 -1.323 0.000) 1.389 3.304 ( 1.323 -0.423 0.000) 1.389 3.348 ( -2.754 -1.084 0.000) 2.960 3.348 ( 1.084 2.754 0.000) 2.960 3.492 ( -4.969 0.217 0.000) 4.974 3.492 ( -0.217 4.969 0.000) 4.974 3.549 ( -1.941 1.588 0.000) 2.508 3.549 ( -1.588 1.941 0.000) 2.508 3.573 ( -2.069 0.171 0.000) 2.076 3.573 ( -0.171 2.069 0.000) 2.076 3.675 ( -2.028 0.569 0.000) 2.106 3.675 ( -0.569 2.028 0.000) 2.106 3.728 ( -1.611 0.222 0.000) 1.626 3.728 ( -0.222 1.611 0.000) 1.626 3.793 ( -0.527 0.270 0.000) 0.592 3.793 ( -0.270 0.527 0.000) 0.592 3.877 ( -2.234 0.569 0.000) 2.305 3.877 ( -0.569 2.234 0.000) 2.305 3.961 ( -5.515 1.455 0.000) 5.703 3.961 ( -1.455 5.515 0.000) 5.703 4.011 ( -1.474 0.960 0.000) 1.760 4.011 ( -0.960 1.474 0.000) 1.760 4.034 ( -4.116 1.331 0.000) 4.326 4.034 ( -1.331 4.116 0.000) 4.326 4.160 ( -6.088 1.815 0.000) 6.352 4.160 ( -1.815 6.088 0.000) 6.352 4.195 ( -1.914 1.169 0.000) 2.243 4.195 ( -1.169 1.914 0.000) 2.243 4.224 ( -5.211 4.167 0.000) 6.672 4.224 ( -4.167 5.211 0.000) 6.672 4.268 ( -4.298 1.126 0.000) 4.443 4.268 ( -1.126 4.298 0.000) 4.443 4.297 ( -2.099 -1.179 0.000) 2.408 4.297 ( 1.179 2.099 0.000) 2.408 4.362 ( -1.430 -1.575 0.000) 2.127 4.362 ( 1.575 1.430 0.000) 2.127 4.392 ( -1.693 -2.379 0.000) 2.920 4.392 ( 2.379 1.693 0.000) 2.920 4.466 ( -1.345 -1.417 0.000) 1.954 4.466 ( 1.417 1.345 0.000) 1.954 4.539 ( 0.280 -0.692 0.000) 0.746 4.539 ( 0.692 -0.280 0.000) 0.746 4.616 ( -1.585 -4.243 0.000) 4.529 4.616 ( 4.243 1.585 0.000) 4.529 4.677 ( 0.863 -5.458 -0.000) 5.525 4.677 ( 5.458 -0.863 -0.000) 5.525 4.785 ( -1.069 -4.842 -0.000) 4.958 4.785 ( 4.842 1.069 -0.000) 4.958 4.833 ( 0.253 -1.266 -0.000) 1.291 4.833 ( 1.266 -0.253 -0.000) 1.291 4.901 ( 0.833 -2.213 0.000) 2.364 4.901 ( 2.213 -0.833 0.000) 2.364 4.922 ( 0.177 -1.774 0.000) 1.783 4.922 ( 1.774 -0.177 0.000) 1.783 5.044 ( 1.793 -2.972 -0.000) 3.471 5.044 ( 2.972 -1.793 -0.000) 3.471 5.093 ( 0.873 -4.114 -0.000) 4.206 5.093 ( 4.114 -0.873 -0.000) 4.206 5.128 ( -0.752 -1.089 0.000) 1.323 5.128 ( 1.089 0.752 0.000) 1.323 5.245 ( 1.113 -1.881 0.000) 2.185 5.245 ( 1.881 -1.113 0.000) 2.185 5.268 ( -0.594 -1.425 0.000) 1.543 5.268 ( 1.425 0.594 0.000) 1.543 5.345 ( -0.294 -1.634 0.000) 1.661 5.345 ( 1.634 0.294 0.000) 1.661 5.375 ( -1.109 -1.911 -0.000) 2.210 5.375 ( 1.911 1.109 -0.000) 2.210 5.497 ( -0.131 -0.087 0.000) 0.158 5.497 ( 0.087 0.131 0.000) 0.158 5.528 ( 0.371 -2.197 -0.000) 2.228 5.528 ( 2.197 -0.371 -0.000) 2.228 5.585 ( -0.002 -2.202 -0.000) 2.202 5.585 ( 2.202 0.002 -0.000) 2.202 5.940 ( -5.198 4.620 0.000) 6.955 5.940 ( -4.620 5.198 0.000) 6.955 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 5.950 0.000 -0.000) 5.950 0.924 ( 6.067 0.000 -0.000) 6.067 0.945 ( 9.858 0.000 -0.000) 9.858 1.002 ( 12.372 0.000 -0.000) 12.372 1.644 ( 1.450 0.000 -0.000) 1.450 1.718 ( 12.970 0.000 -0.000) 12.970 1.729 ( -9.313 -0.000 0.000) 9.313 1.828 ( -2.375 -0.000 0.000) 2.375 1.888 ( 1.695 0.000 -0.000) 1.695 1.988 ( 0.028 0.000 -0.000) 0.028 1.992 ( 4.320 0.000 -0.000) 4.320 2.138 ( -4.126 -0.000 0.000) 4.126 2.141 ( 9.078 0.000 -0.000) 9.078 2.193 ( -0.729 -0.000 0.000) 0.729 2.227 ( -0.817 -0.000 0.000) 0.817 2.246 ( -3.095 -0.000 0.000) 3.095 2.307 ( -2.239 -0.000 0.000) 2.239 2.333 ( 0.110 0.000 -0.000) 0.110 2.339 ( 4.439 0.000 -0.000) 4.439 2.381 ( 1.028 0.000 -0.000) 1.028 2.434 ( -3.770 -0.000 0.000) 3.770 2.460 ( -1.503 -0.000 0.000) 1.503 2.491 ( 0.795 0.000 -0.000) 0.795 2.527 ( 1.661 0.000 -0.000) 1.661 2.546 ( 1.748 0.000 -0.000) 1.748 2.565 ( 5.590 0.000 -0.000) 5.590 2.601 ( -0.104 -0.000 0.000) 0.104 2.644 ( 2.315 0.000 -0.000) 2.315 2.651 ( -0.824 -0.000 0.000) 0.824 2.678 ( -0.676 -0.000 0.000) 0.676 2.694 ( -1.258 -0.000 0.000) 1.258 2.750 ( 1.514 0.000 -0.000) 1.514 2.796 ( 7.306 0.000 -0.000) 7.306 2.807 ( 5.809 0.000 -0.000) 5.809 2.958 ( -0.034 -0.000 0.000) 0.034 3.021 ( 4.685 0.000 -0.000) 4.685 3.038 ( -2.582 -0.000 0.000) 2.582 3.078 ( -1.051 -0.000 0.000) 1.051 3.088 ( -1.457 -0.000 0.000) 1.457 3.143 ( 1.633 0.000 -0.000) 1.633 3.197 ( -2.808 -0.000 0.000) 2.808 3.210 ( -0.101 -0.000 0.000) 0.101 3.219 ( -1.401 -0.000 0.000) 1.401 3.253 ( 0.190 0.000 -0.000) 0.190 3.282 ( 0.555 0.000 -0.000) 0.555 3.311 ( 3.119 0.000 -0.000) 3.119 3.326 ( -5.267 -0.000 0.000) 5.267 3.371 ( 0.432 0.000 -0.000) 0.432 3.494 ( -4.032 -0.000 0.000) 4.032 3.521 ( -1.442 -0.000 0.000) 1.442 3.561 ( -1.232 -0.000 0.000) 1.232 3.575 ( -5.405 -0.000 0.000) 5.405 3.584 ( -1.414 -0.000 0.000) 1.414 3.649 ( -0.392 -0.000 0.000) 0.392 3.664 ( -3.783 -0.000 0.000) 3.783 3.694 ( -1.513 -0.000 0.000) 1.513 3.723 ( -1.011 -0.000 0.000) 1.011 3.753 ( 0.752 0.000 -0.000) 0.752 3.778 ( -1.932 -0.000 0.000) 1.932 3.789 ( 0.394 0.000 -0.000) 0.394 3.869 ( -2.455 -0.000 0.000) 2.455 3.897 ( -2.341 -0.000 0.000) 2.341 3.971 ( -3.877 -0.000 0.000) 3.877 3.989 ( -2.404 -0.000 0.000) 2.404 4.027 ( -1.269 -0.000 0.000) 1.269 4.047 ( -2.343 -0.000 0.000) 2.343 4.079 ( 1.327 0.000 -0.000) 1.327 4.091 ( -4.087 -0.000 0.000) 4.087 4.175 ( -0.129 -0.000 0.000) 0.129 4.182 ( -0.683 -0.000 0.000) 0.683 4.200 ( -6.866 -0.000 0.000) 6.866 4.250 ( -2.508 -0.000 0.000) 2.508 4.257 ( -0.668 -0.000 0.000) 0.668 4.265 ( -1.059 -0.000 0.000) 1.059 4.279 ( -3.613 -0.000 0.000) 3.613 4.289 ( -0.774 -0.000 0.000) 0.774 4.322 ( -0.060 -0.000 0.000) 0.060 4.333 ( -0.024 -0.000 0.000) 0.024 4.389 ( 2.115 0.000 -0.000) 2.115 4.394 ( -0.150 -0.000 0.000) 0.150 4.410 ( -2.057 -0.000 0.000) 2.057 4.413 ( -2.672 -0.000 0.000) 2.672 4.436 ( -0.824 -0.000 0.000) 0.824 4.485 ( -1.107 -0.000 0.000) 1.107 4.512 ( 0.268 0.000 -0.000) 0.268 4.545 ( -0.334 -0.000 0.000) 0.334 4.550 ( 2.218 0.000 -0.000) 2.218 4.581 ( 2.039 0.000 -0.000) 2.039 4.632 ( 3.504 0.000 -0.000) 3.504 4.675 ( 6.446 0.000 -0.000) 6.446 4.708 ( -2.406 -0.000 0.000) 2.406 4.816 ( 0.794 0.000 -0.000) 0.794 4.828 ( -1.104 -0.000 0.000) 1.104 4.851 ( 2.514 0.000 -0.000) 2.514 4.867 ( 0.554 0.000 -0.000) 0.554 4.867 ( 0.154 0.000 -0.000) 0.154 4.913 ( 2.227 0.000 -0.000) 2.227 4.945 ( 0.415 0.000 -0.000) 0.415 4.985 ( 0.586 0.000 -0.000) 0.586 5.020 ( 2.137 0.000 -0.000) 2.137 5.056 ( 2.631 0.000 -0.000) 2.631 5.070 ( 2.544 0.000 -0.000) 2.544 5.123 ( 2.385 0.000 -0.000) 2.385 5.145 ( 1.363 0.000 -0.000) 1.363 5.203 ( 2.785 0.000 -0.000) 2.785 5.215 ( 3.285 0.000 -0.000) 3.285 5.264 ( -1.768 -0.000 0.000) 1.768 5.286 ( 0.692 0.000 -0.000) 0.692 5.318 ( -0.414 -0.000 0.000) 0.414 5.342 ( -1.678 -0.000 0.000) 1.678 5.372 ( 3.434 0.000 -0.000) 3.434 5.374 ( 0.384 0.000 -0.000) 0.384 5.488 ( 0.110 0.000 -0.000) 0.110 5.490 ( -0.105 -0.000 0.000) 0.105 5.513 ( 0.719 0.000 -0.000) 0.719 5.528 ( 2.381 0.000 -0.000) 2.381 5.558 ( 0.005 0.000 -0.000) 0.005 5.597 ( 3.991 0.000 -0.000) 3.991 5.982 ( -6.268 -0.000 0.000) 6.268 5.999 ( -4.373 -0.000 0.000) 4.373 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 -0.000 -0.000) 0.000 0.846 ( 0.000 -0.000 -0.000) 0.000 0.862 ( -0.000 0.000 0.000) 0.000 0.862 ( -0.000 0.000 0.000) 0.000 1.586 ( 0.000 -0.000 -39.082) 39.082 1.586 ( -0.000 0.000 39.082) 39.082 1.854 ( -0.000 0.000 0.000) 0.000 1.854 ( -0.000 0.000 0.000) 0.000 1.947 ( 0.000 -0.000 -0.498) 0.498 1.947 ( -0.000 0.000 0.498) 0.498 1.988 ( -0.000 0.000 0.000) 0.000 1.988 ( -0.000 0.000 0.000) 0.000 2.218 ( 0.000 -0.000 -3.503) 3.503 2.218 ( -0.000 0.000 3.503) 3.503 2.234 ( -0.000 0.000 0.000) 0.000 2.234 ( -0.000 0.000 0.000) 0.000 2.285 ( 0.000 -0.000 -4.329) 4.329 2.285 ( -0.000 0.000 4.329) 4.329 2.361 ( -0.000 0.000 0.000) 0.000 2.361 ( -0.000 0.000 0.000) 0.000 2.493 ( 0.000 -0.000 -0.000) 0.000 2.493 ( 0.000 -0.000 -0.000) 0.000 2.500 ( -0.000 0.000 0.000) 0.000 2.500 ( -0.000 0.000 0.000) 0.000 2.511 ( 0.000 -0.000 -0.652) 0.652 2.511 ( -0.000 0.000 0.652) 0.652 2.637 ( 0.000 -0.000 -7.857) 7.857 2.637 ( -0.000 0.000 7.857) 7.857 2.653 ( -0.000 0.000 0.000) 0.000 2.653 ( -0.000 0.000 0.000) 0.000 2.721 ( 0.000 -0.000 -6.054) 6.054 2.721 ( -0.000 0.000 6.054) 6.054 2.725 ( -0.000 0.000 0.000) 0.000 2.725 ( -0.000 0.000 0.000) 0.000 2.963 ( -0.000 0.000 0.000) 0.000 2.963 ( -0.000 0.000 0.000) 0.000 3.092 ( -0.000 0.000 0.000) 0.000 3.092 ( -0.000 0.000 0.000) 0.000 3.100 ( 0.000 -0.000 -2.214) 2.214 3.100 ( -0.000 0.000 2.214) 2.214 3.213 ( 0.000 -0.000 -1.625) 1.625 3.213 ( -0.000 0.000 1.625) 1.625 3.248 ( 0.000 -0.000 -1.710) 1.710 3.248 ( -0.000 0.000 1.710) 1.710 3.275 ( -0.000 0.000 0.000) 0.000 3.275 ( -0.000 0.000 0.000) 0.000 3.355 ( -0.000 0.000 0.000) 0.000 3.355 ( -0.000 0.000 0.000) 0.000 3.544 ( 0.000 -0.000 -1.201) 1.201 3.544 ( -0.000 0.000 1.201) 1.201 3.598 ( 0.000 -0.000 -2.053) 2.053 3.598 ( -0.000 0.000 2.053) 2.053 3.645 ( -0.000 0.000 0.000) 0.000 3.645 ( -0.000 0.000 0.000) 0.000 3.717 ( 0.000 -0.000 -2.043) 2.043 3.717 ( -0.000 0.000 2.043) 2.043 3.732 ( -0.000 0.000 0.000) 0.000 3.732 ( -0.000 0.000 0.000) 0.000 3.778 ( 0.000 -0.000 -0.855) 0.855 3.778 ( -0.000 0.000 0.855) 0.855 3.898 ( -0.000 0.000 0.000) 0.000 3.898 ( -0.000 0.000 0.000) 0.000 3.991 ( -0.000 0.000 0.000) 0.000 3.991 ( -0.000 0.000 0.000) 0.000 4.072 ( -0.000 0.000 0.000) 0.000 4.072 ( -0.000 0.000 0.000) 0.000 4.137 ( -0.000 0.000 0.000) 0.000 4.137 ( -0.000 0.000 0.000) 0.000 4.154 ( 0.000 -0.000 -0.516) 0.516 4.154 ( -0.000 0.000 0.516) 0.516 4.276 ( 0.000 -0.000 -2.260) 2.260 4.276 ( -0.000 0.000 2.260) 2.260 4.291 ( 0.000 -0.000 -4.913) 4.913 4.291 ( -0.000 0.000 4.913) 4.913 4.294 ( -0.000 0.000 0.000) 0.000 4.294 ( -0.000 0.000 0.000) 0.000 4.316 ( 0.000 -0.000 -0.000) 0.000 4.316 ( 0.000 -0.000 -0.000) 0.000 4.398 ( 0.000 -0.000 -1.513) 1.513 4.398 ( -0.000 0.000 1.513) 1.513 4.470 ( -0.000 0.000 0.000) 0.000 4.470 ( -0.000 0.000 0.000) 0.000 4.481 ( 0.000 -0.000 -2.677) 2.677 4.481 ( -0.000 0.000 2.677) 2.677 4.521 ( 0.000 -0.000 -0.354) 0.354 4.521 ( -0.000 0.000 0.354) 0.354 4.522 ( -0.000 0.000 0.000) 0.000 4.522 ( -0.000 0.000 0.000) 0.000 4.589 ( -0.000 0.000 0.000) 0.000 4.589 ( -0.000 0.000 0.000) 0.000 4.782 ( 0.000 -0.000 -0.715) 0.715 4.782 ( -0.000 0.000 0.715) 0.715 4.806 ( -0.000 0.000 0.000) 0.000 4.806 ( -0.000 0.000 0.000) 0.000 4.885 ( -0.000 0.000 0.000) 0.000 4.885 ( -0.000 0.000 0.000) 0.000 4.941 ( -0.000 0.000 0.000) 0.000 4.941 ( -0.000 0.000 0.000) 0.000 4.978 ( 0.000 -0.000 -1.630) 1.630 4.978 ( -0.000 0.000 1.630) 1.630 5.019 ( 0.000 -0.000 -1.998) 1.998 5.019 ( -0.000 0.000 1.998) 1.998 5.106 ( 0.000 -0.000 -3.818) 3.818 5.106 ( -0.000 0.000 3.818) 3.818 5.171 ( 0.000 -0.000 -3.517) 3.517 5.171 ( -0.000 0.000 3.517) 3.517 5.282 ( -0.000 0.000 0.000) 0.000 5.282 ( -0.000 0.000 0.000) 0.000 5.332 ( -0.000 0.000 0.000) 0.000 5.332 ( -0.000 0.000 0.000) 0.000 5.357 ( 0.000 -0.000 -1.527) 1.527 5.357 ( -0.000 0.000 1.527) 1.527 5.489 ( 0.000 -0.000 -2.493) 2.493 5.489 ( -0.000 0.000 2.493) 2.493 5.503 ( -0.000 0.000 0.000) 0.000 5.503 ( -0.000 0.000 0.000) 0.000 5.560 ( 0.000 -0.000 -1.466) 1.466 5.560 ( -0.000 0.000 1.466) 1.466 6.046 ( 0.000 -0.000 -3.857) 3.857 6.046 ( -0.000 0.000 3.857) 3.857 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17280 10.0 549.264 549.264 520.540 0.000 -0.000 0.000 3/17280 20.0 74.166 74.166 66.277 0.000 -0.000 0.000 3/17280 30.0 22.560 22.560 19.946 0.000 -0.000 0.000 3/17280 40.0 10.939 10.939 9.618 0.000 -0.000 0.000 3/17280 50.0 6.812 6.812 5.936 0.000 -0.000 0.000 3/17280 60.0 4.884 4.884 4.209 0.000 -0.000 0.000 3/17280 70.0 3.809 3.809 3.246 0.000 -0.000 0.000 3/17280 80.0 3.133 3.133 2.643 0.000 -0.000 0.000 3/17280 90.0 2.670 2.670 2.232 0.000 -0.000 0.000 3/17280 100.0 2.333 2.333 1.935 0.000 -0.000 0.000 3/17280 110.0 2.076 2.076 1.711 0.000 -0.000 0.000 3/17280 120.0 1.873 1.873 1.535 0.000 -0.000 0.000 3/17280 130.0 1.708 1.708 1.393 0.000 -0.000 0.000 3/17280 140.0 1.571 1.571 1.277 0.000 -0.000 0.000 3/17280 150.0 1.456 1.456 1.179 0.000 -0.000 0.000 3/17280 160.0 1.357 1.357 1.095 0.000 -0.000 0.000 3/17280 170.0 1.271 1.271 1.023 0.000 -0.000 0.000 3/17280 180.0 1.196 1.196 0.961 0.000 -0.000 0.000 3/17280 190.0 1.129 1.129 0.905 0.000 -0.000 0.000 3/17280 200.0 1.070 1.070 0.856 0.000 -0.000 0.000 3/17280 210.0 1.017 1.017 0.813 0.000 -0.000 0.000 3/17280 220.0 0.969 0.969 0.773 0.000 -0.000 0.000 3/17280 230.0 0.925 0.925 0.737 0.000 -0.000 0.000 3/17280 240.0 0.885 0.885 0.705 0.000 -0.000 0.000 3/17280 250.0 0.849 0.849 0.675 0.000 -0.000 0.000 3/17280 260.0 0.815 0.815 0.648 0.000 -0.000 0.000 3/17280 270.0 0.785 0.785 0.623 0.000 -0.000 0.000 3/17280 280.0 0.756 0.756 0.600 0.000 -0.000 0.000 3/17280 290.0 0.729 0.729 0.578 0.000 -0.000 0.000 3/17280 300.0 0.705 0.705 0.558 0.000 -0.000 0.000 3/17280 310.0 0.682 0.682 0.540 0.000 -0.000 0.000 3/17280 320.0 0.660 0.660 0.522 0.000 -0.000 0.000 3/17280 330.0 0.640 0.640 0.506 0.000 -0.000 0.000 3/17280 340.0 0.621 0.621 0.491 0.000 -0.000 0.000 3/17280 350.0 0.603 0.603 0.476 0.000 -0.000 0.000 3/17280 360.0 0.586 0.586 0.463 0.000 -0.000 0.000 3/17280 370.0 0.570 0.570 0.450 0.000 -0.000 0.000 3/17280 380.0 0.555 0.555 0.438 0.000 -0.000 0.000 3/17280 390.0 0.540 0.540 0.427 0.000 -0.000 0.000 3/17280 400.0 0.527 0.527 0.416 0.000 -0.000 0.000 3/17280 410.0 0.514 0.514 0.405 0.000 -0.000 0.000 3/17280 420.0 0.502 0.502 0.396 0.000 -0.000 0.000 3/17280 430.0 0.490 0.490 0.386 0.000 -0.000 0.000 3/17280 440.0 0.479 0.479 0.377 0.000 -0.000 0.000 3/17280 450.0 0.468 0.468 0.369 0.000 -0.000 0.000 3/17280 460.0 0.458 0.458 0.361 0.000 -0.000 0.000 3/17280 470.0 0.448 0.448 0.353 0.000 -0.000 0.000 3/17280 480.0 0.439 0.439 0.345 0.000 -0.000 0.000 3/17280 490.0 0.430 0.430 0.338 0.000 -0.000 0.000 3/17280 500.0 0.421 0.421 0.331 0.000 -0.000 0.000 3/17280 510.0 0.413 0.413 0.325 0.000 -0.000 0.000 3/17280 520.0 0.405 0.405 0.319 0.000 -0.000 0.000 3/17280 530.0 0.397 0.397 0.312 0.000 -0.000 0.000 3/17280 540.0 0.390 0.390 0.307 0.000 -0.000 0.000 3/17280 550.0 0.383 0.383 0.301 0.000 -0.000 0.000 3/17280 560.0 0.376 0.376 0.296 0.000 -0.000 0.000 3/17280 570.0 0.369 0.369 0.290 0.000 -0.000 0.000 3/17280 580.0 0.363 0.363 0.285 0.000 -0.000 0.000 3/17280 590.0 0.357 0.357 0.280 0.000 -0.000 0.000 3/17280 600.0 0.351 0.351 0.276 0.000 -0.000 0.000 3/17280 610.0 0.345 0.345 0.271 0.000 -0.000 0.000 3/17280 620.0 0.339 0.339 0.267 0.000 -0.000 0.000 3/17280 630.0 0.334 0.334 0.262 0.000 -0.000 0.000 3/17280 640.0 0.329 0.329 0.258 0.000 -0.000 0.000 3/17280 650.0 0.324 0.324 0.254 0.000 -0.000 0.000 3/17280 660.0 0.319 0.319 0.250 0.000 -0.000 0.000 3/17280 670.0 0.314 0.314 0.247 0.000 -0.000 0.000 3/17280 680.0 0.309 0.309 0.243 0.000 -0.000 0.000 3/17280 690.0 0.305 0.305 0.240 0.000 -0.000 0.000 3/17280 700.0 0.301 0.301 0.236 0.000 -0.000 0.000 3/17280 710.0 0.296 0.296 0.233 0.000 -0.000 0.000 3/17280 720.0 0.292 0.292 0.230 0.000 -0.000 0.000 3/17280 730.0 0.288 0.288 0.226 0.000 -0.000 0.000 3/17280 740.0 0.284 0.284 0.223 0.000 -0.000 0.000 3/17280 750.0 0.281 0.281 0.220 0.000 -0.000 0.000 3/17280 760.0 0.277 0.277 0.217 0.000 -0.000 0.000 3/17280 770.0 0.273 0.273 0.215 0.000 -0.000 0.000 3/17280 780.0 0.270 0.270 0.212 0.000 -0.000 0.000 3/17280 790.0 0.266 0.266 0.209 0.000 -0.000 0.000 3/17280 800.0 0.263 0.263 0.206 0.000 -0.000 0.000 3/17280 810.0 0.260 0.260 0.204 0.000 -0.000 0.000 3/17280 820.0 0.257 0.257 0.201 0.000 -0.000 0.000 3/17280 830.0 0.254 0.254 0.199 0.000 -0.000 0.000 3/17280 840.0 0.251 0.251 0.197 0.000 -0.000 0.000 3/17280 850.0 0.248 0.248 0.194 0.000 -0.000 0.000 3/17280 860.0 0.245 0.245 0.192 0.000 -0.000 0.000 3/17280 870.0 0.242 0.242 0.190 0.000 -0.000 0.000 3/17280 880.0 0.239 0.239 0.188 0.000 -0.000 0.000 3/17280 890.0 0.236 0.236 0.186 0.000 -0.000 0.000 3/17280 900.0 0.234 0.234 0.183 0.000 -0.000 0.000 3/17280 910.0 0.231 0.231 0.181 0.000 -0.000 0.000 3/17280 920.0 0.229 0.229 0.179 0.000 -0.000 0.000 3/17280 930.0 0.226 0.226 0.178 0.000 -0.000 0.000 3/17280 940.0 0.224 0.224 0.176 0.000 -0.000 0.000 3/17280 950.0 0.222 0.222 0.174 0.000 -0.000 0.000 3/17280 960.0 0.219 0.219 0.172 0.000 -0.000 0.000 3/17280 970.0 0.217 0.217 0.170 0.000 -0.000 0.000 3/17280 980.0 0.215 0.215 0.168 0.000 -0.000 0.000 3/17280 990.0 0.213 0.213 0.167 0.000 -0.000 0.000 3/17280 1000.0 0.210 0.210 0.165 0.000 -0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:21:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|