----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:19:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/c (13) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.449420612423935 0.000000000000000 0.000000000000000 b 0.000000000000000 8.443923599999998 0.000000000000000 c -4.137217311415515 0.000000000000000 17.049561815621459 Atomic positions (fractional): *1 Zr 0.69616858492871 0.12219329946388 0.08339230177875 91.224 2 Zr 0.30383141507129 0.87780670053612 0.91660769822125 91.224 *3 Zr 0.50000000000000 0.39735726377918 0.25000000000000 91.224 4 Zr 0.30383141507129 0.12219329946388 0.41660769822125 91.224 5 Zr 0.69616858492871 0.87780670053612 0.58339230177875 91.224 6 Zr 0.50000000000000 0.60264273622082 0.75000000000000 91.224 *7 I 0.09009668962419 0.88064826766867 0.40732274640079 126.904 *8 I 0.74833927580384 0.39674634081046 0.75827290475763 126.904 *9 I 0.43160902260237 0.88251819154778 0.08256768820648 126.904 *10 I 0.10353324994181 0.63242577992313 0.92531568347000 126.904 *11 I 0.73232418778515 0.87245394304372 0.74935159967329 126.904 12 I 0.26767581221485 0.87245394304372 0.75064840032671 126.904 13 I 0.56839097739763 0.88251819154778 0.41743231179352 126.904 14 I 0.25166072419616 0.60325365918954 0.24172709524237 126.904 15 I 0.90990331037581 0.11935173233133 0.59267725359921 126.904 16 I 0.26767581221485 0.12754605695628 0.25064840032671 126.904 17 I 0.74833927580384 0.60325365918954 0.25827290475763 126.904 18 I 0.09009668962419 0.11935173233133 0.90732274640079 126.904 19 I 0.25166072419616 0.39674634081046 0.74172709524237 126.904 *20 I 0.42310132937692 0.35041015376462 0.08403608490212 126.904 21 I 0.57689867062308 0.64958984623538 0.91596391509788 126.904 22 I 0.73232418778515 0.12754605695628 0.24935159967329 126.904 23 I 0.90990331037581 0.88064826766867 0.09267725359921 126.904 24 I 0.10353324994181 0.36757422007687 0.42531568347000 126.904 25 I 0.42310132937692 0.64958984623538 0.58403608490212 126.904 26 I 0.43160902260237 0.11748180845222 0.58256768820648 126.904 27 I 0.89646675005819 0.36757422007687 0.07468431653000 126.904 28 I 0.57689867062308 0.35041015376462 0.41596391509788 126.904 29 I 0.89646675005819 0.63242577992313 0.57468431653000 126.904 30 I 0.56839097739763 0.11748180845222 0.91743231179352 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.449420612423935 0.000000000000000 0.000000000000000 b 0.000000000000000 8.443923599999998 0.000000000000000 c -4.137217311415515 0.000000000000000 17.049561815621459 Atomic positions (fractional): *1 Zr 0.69616858492871 0.12219329946388 0.08339230177875 91.224 > 1 2 Zr 0.30383141507129 0.87780670053612 0.91660769822125 91.224 > 2 *3 Zr 0.50000000000000 0.39735726377918 0.25000000000000 91.224 > 3 4 Zr 0.30383141507129 0.12219329946388 0.41660769822125 91.224 > 4 5 Zr 0.69616858492871 0.87780670053612 0.58339230177875 91.224 > 5 6 Zr 0.50000000000000 0.60264273622082 0.75000000000000 91.224 > 6 *7 I 0.09009668962419 0.88064826766867 0.40732274640079 126.904 > 7 *8 I 0.74833927580384 0.39674634081046 0.75827290475763 126.904 > 8 *9 I 0.43160902260237 0.88251819154778 0.08256768820648 126.904 > 9 *10 I 0.10353324994181 0.63242577992313 0.92531568347000 126.904 > 10 *11 I 0.73232418778515 0.87245394304372 0.74935159967329 126.904 > 11 12 I 0.26767581221485 0.87245394304372 0.75064840032671 126.904 > 12 13 I 0.56839097739763 0.88251819154778 0.41743231179352 126.904 > 13 14 I 0.25166072419616 0.60325365918954 0.24172709524237 126.904 > 14 15 I 0.90990331037581 0.11935173233133 0.59267725359921 126.904 > 15 16 I 0.26767581221485 0.12754605695628 0.25064840032671 126.904 > 16 17 I 0.74833927580384 0.60325365918954 0.25827290475763 126.904 > 17 18 I 0.09009668962419 0.11935173233133 0.90732274640079 126.904 > 18 19 I 0.25166072419616 0.39674634081046 0.74172709524237 126.904 > 19 *20 I 0.42310132937692 0.35041015376462 0.08403608490212 126.904 > 20 21 I 0.57689867062308 0.64958984623538 0.91596391509788 126.904 > 21 22 I 0.73232418778515 0.12754605695628 0.24935159967329 126.904 > 22 23 I 0.90990331037581 0.88064826766867 0.09267725359921 126.904 > 23 24 I 0.10353324994181 0.36757422007687 0.42531568347000 126.904 > 24 25 I 0.42310132937692 0.64958984623538 0.58403608490212 126.904 > 25 26 I 0.43160902260237 0.11748180845222 0.58256768820648 126.904 > 26 27 I 0.89646675005819 0.36757422007687 0.07468431653000 126.904 > 27 28 I 0.57689867062308 0.35041015376462 0.41596391509788 126.904 > 28 29 I 0.89646675005819 0.63242577992313 0.57468431653000 126.904 > 29 30 I 0.56839097739763 0.11748180845222 0.91743231179352 126.904 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.898841224847871 0.000000000000000 0.000000000000000 b 0.000000000000000 16.887847199999996 0.000000000000000 c -4.137217311415515 0.000000000000000 17.049561815621459 Atomic positions (fractional): *1 Zr 0.34808429246436 0.06109664973194 0.08339230177875 91.224 > 1 2 Zr 0.84808429246436 0.06109664973194 0.08339230177875 91.224 > 1 3 Zr 0.34808429246436 0.56109664973194 0.08339230177875 91.224 > 1 4 Zr 0.84808429246436 0.56109664973194 0.08339230177875 91.224 > 1 5 Zr 0.15191570753564 0.43890335026806 0.91660769822125 91.224 > 2 6 Zr 0.65191570753564 0.43890335026806 0.91660769822125 91.224 > 2 7 Zr 0.15191570753564 0.93890335026806 0.91660769822125 91.224 > 2 8 Zr 0.65191570753564 0.93890335026806 0.91660769822125 91.224 > 2 *9 Zr 0.25000000000000 0.19867863188959 0.25000000000000 91.224 > 3 10 Zr 0.75000000000000 0.19867863188959 0.25000000000000 91.224 > 3 11 Zr 0.25000000000000 0.69867863188959 0.25000000000000 91.224 > 3 12 Zr 0.75000000000000 0.69867863188959 0.25000000000000 91.224 > 3 13 Zr 0.15191570753564 0.06109664973194 0.41660769822125 91.224 > 4 14 Zr 0.65191570753564 0.06109664973194 0.41660769822125 91.224 > 4 15 Zr 0.15191570753564 0.56109664973194 0.41660769822125 91.224 > 4 16 Zr 0.65191570753564 0.56109664973194 0.41660769822125 91.224 > 4 17 Zr 0.34808429246436 0.43890335026806 0.58339230177875 91.224 > 5 18 Zr 0.84808429246436 0.43890335026806 0.58339230177875 91.224 > 5 19 Zr 0.34808429246436 0.93890335026806 0.58339230177875 91.224 > 5 20 Zr 0.84808429246436 0.93890335026806 0.58339230177875 91.224 > 5 21 Zr 0.25000000000000 0.30132136811041 0.75000000000000 91.224 > 6 22 Zr 0.75000000000000 0.30132136811041 0.75000000000000 91.224 > 6 23 Zr 0.25000000000000 0.80132136811041 0.75000000000000 91.224 > 6 24 Zr 0.75000000000000 0.80132136811041 0.75000000000000 91.224 > 6 *25 I 0.04504834481209 0.44032413383433 0.40732274640079 126.904 > 7 26 I 0.54504834481209 0.44032413383433 0.40732274640079 126.904 > 7 27 I 0.04504834481209 0.94032413383433 0.40732274640079 126.904 > 7 28 I 0.54504834481209 0.94032413383433 0.40732274640079 126.904 > 7 *29 I 0.37416963790192 0.19837317040523 0.75827290475763 126.904 > 8 30 I 0.87416963790192 0.19837317040523 0.75827290475763 126.904 > 8 31 I 0.37416963790192 0.69837317040523 0.75827290475763 126.904 > 8 32 I 0.87416963790192 0.69837317040523 0.75827290475763 126.904 > 8 *33 I 0.21580451130118 0.44125909577389 0.08256768820648 126.904 > 9 34 I 0.71580451130118 0.44125909577389 0.08256768820648 126.904 > 9 35 I 0.21580451130118 0.94125909577389 0.08256768820648 126.904 > 9 36 I 0.71580451130118 0.94125909577389 0.08256768820648 126.904 > 9 *37 I 0.05176662497090 0.31621288996156 0.92531568347000 126.904 > 10 38 I 0.55176662497090 0.31621288996156 0.92531568347000 126.904 > 10 39 I 0.05176662497090 0.81621288996156 0.92531568347000 126.904 > 10 40 I 0.55176662497090 0.81621288996156 0.92531568347000 126.904 > 10 *41 I 0.36616209389257 0.43622697152186 0.74935159967329 126.904 > 11 42 I 0.86616209389257 0.43622697152186 0.74935159967329 126.904 > 11 43 I 0.36616209389257 0.93622697152186 0.74935159967329 126.904 > 11 44 I 0.86616209389257 0.93622697152186 0.74935159967329 126.904 > 11 45 I 0.13383790610743 0.43622697152186 0.75064840032671 126.904 > 12 46 I 0.63383790610743 0.43622697152186 0.75064840032671 126.904 > 12 47 I 0.13383790610743 0.93622697152186 0.75064840032671 126.904 > 12 48 I 0.63383790610743 0.93622697152186 0.75064840032671 126.904 > 12 49 I 0.28419548869882 0.44125909577389 0.41743231179352 126.904 > 13 50 I 0.78419548869882 0.44125909577389 0.41743231179352 126.904 > 13 51 I 0.28419548869882 0.94125909577389 0.41743231179352 126.904 > 13 52 I 0.78419548869882 0.94125909577389 0.41743231179352 126.904 > 13 53 I 0.12583036209808 0.30162682959477 0.24172709524237 126.904 > 14 54 I 0.62583036209808 0.30162682959477 0.24172709524237 126.904 > 14 55 I 0.12583036209808 0.80162682959477 0.24172709524237 126.904 > 14 56 I 0.62583036209808 0.80162682959477 0.24172709524237 126.904 > 14 57 I 0.45495165518791 0.05967586616567 0.59267725359921 126.904 > 15 58 I 0.95495165518791 0.05967586616567 0.59267725359921 126.904 > 15 59 I 0.45495165518791 0.55967586616567 0.59267725359921 126.904 > 15 60 I 0.95495165518791 0.55967586616567 0.59267725359921 126.904 > 15 61 I 0.13383790610743 0.06377302847814 0.25064840032671 126.904 > 16 62 I 0.63383790610743 0.06377302847814 0.25064840032671 126.904 > 16 63 I 0.13383790610743 0.56377302847814 0.25064840032671 126.904 > 16 64 I 0.63383790610743 0.56377302847814 0.25064840032671 126.904 > 16 65 I 0.37416963790192 0.30162682959477 0.25827290475763 126.904 > 17 66 I 0.87416963790192 0.30162682959477 0.25827290475763 126.904 > 17 67 I 0.37416963790192 0.80162682959477 0.25827290475763 126.904 > 17 68 I 0.87416963790192 0.80162682959477 0.25827290475763 126.904 > 17 69 I 0.04504834481209 0.05967586616567 0.90732274640079 126.904 > 18 70 I 0.54504834481209 0.05967586616567 0.90732274640079 126.904 > 18 71 I 0.04504834481209 0.55967586616567 0.90732274640079 126.904 > 18 72 I 0.54504834481209 0.55967586616567 0.90732274640079 126.904 > 18 73 I 0.12583036209808 0.19837317040523 0.74172709524237 126.904 > 19 74 I 0.62583036209808 0.19837317040523 0.74172709524237 126.904 > 19 75 I 0.12583036209808 0.69837317040523 0.74172709524237 126.904 > 19 76 I 0.62583036209808 0.69837317040523 0.74172709524237 126.904 > 19 *77 I 0.21155066468846 0.17520507688231 0.08403608490212 126.904 > 20 78 I 0.71155066468846 0.17520507688231 0.08403608490212 126.904 > 20 79 I 0.21155066468846 0.67520507688231 0.08403608490212 126.904 > 20 80 I 0.71155066468846 0.67520507688231 0.08403608490212 126.904 > 20 81 I 0.28844933531154 0.32479492311769 0.91596391509788 126.904 > 21 82 I 0.78844933531154 0.32479492311769 0.91596391509788 126.904 > 21 83 I 0.28844933531154 0.82479492311769 0.91596391509788 126.904 > 21 84 I 0.78844933531154 0.82479492311769 0.91596391509788 126.904 > 21 85 I 0.36616209389257 0.06377302847814 0.24935159967329 126.904 > 22 86 I 0.86616209389257 0.06377302847814 0.24935159967329 126.904 > 22 87 I 0.36616209389257 0.56377302847814 0.24935159967329 126.904 > 22 88 I 0.86616209389257 0.56377302847814 0.24935159967329 126.904 > 22 89 I 0.45495165518791 0.44032413383433 0.09267725359921 126.904 > 23 90 I 0.95495165518791 0.44032413383433 0.09267725359921 126.904 > 23 91 I 0.45495165518791 0.94032413383433 0.09267725359921 126.904 > 23 92 I 0.95495165518791 0.94032413383433 0.09267725359921 126.904 > 23 93 I 0.05176662497090 0.18378711003844 0.42531568347000 126.904 > 24 94 I 0.55176662497090 0.18378711003844 0.42531568347000 126.904 > 24 95 I 0.05176662497090 0.68378711003844 0.42531568347000 126.904 > 24 96 I 0.55176662497090 0.68378711003844 0.42531568347000 126.904 > 24 97 I 0.21155066468846 0.32479492311769 0.58403608490212 126.904 > 25 98 I 0.71155066468846 0.32479492311769 0.58403608490212 126.904 > 25 99 I 0.21155066468846 0.82479492311769 0.58403608490212 126.904 > 25 100 I 0.71155066468846 0.82479492311769 0.58403608490212 126.904 > 25 101 I 0.21580451130118 0.05874090422611 0.58256768820648 126.904 > 26 102 I 0.71580451130118 0.05874090422611 0.58256768820648 126.904 > 26 103 I 0.21580451130118 0.55874090422611 0.58256768820648 126.904 > 26 104 I 0.71580451130118 0.55874090422611 0.58256768820648 126.904 > 26 105 I 0.44823337502910 0.18378711003844 0.07468431653000 126.904 > 27 106 I 0.94823337502910 0.18378711003844 0.07468431653000 126.904 > 27 107 I 0.44823337502910 0.68378711003844 0.07468431653000 126.904 > 27 108 I 0.94823337502910 0.68378711003844 0.07468431653000 126.904 > 27 109 I 0.28844933531154 0.17520507688231 0.41596391509788 126.904 > 28 110 I 0.78844933531154 0.17520507688231 0.41596391509788 126.904 > 28 111 I 0.28844933531154 0.67520507688231 0.41596391509788 126.904 > 28 112 I 0.78844933531154 0.67520507688231 0.41596391509788 126.904 > 28 113 I 0.44823337502910 0.31621288996156 0.57468431653000 126.904 > 29 114 I 0.94823337502910 0.31621288996156 0.57468431653000 126.904 > 29 115 I 0.44823337502910 0.81621288996156 0.57468431653000 126.904 > 29 116 I 0.94823337502910 0.81621288996156 0.57468431653000 126.904 > 29 117 I 0.28419548869882 0.05874090422611 0.91743231179352 126.904 > 30 118 I 0.78419548869882 0.05874090422611 0.91743231179352 126.904 > 30 119 I 0.28419548869882 0.55874090422611 0.91743231179352 126.904 > 30 120 I 0.78419548869882 0.55874090422611 0.91743231179352 126.904 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4872023 0.0000000 -0.1823856 0.0000000 5.5683104 0.0000000 -0.1823764 0.0000000 5.6464349 -------------------------- Born effective charges -------------------------- 1 Zr 3.7853962 0.0729142 -0.1255188 -0.1009852 4.2628789 0.6418227 0.0239357 0.9206060 4.3739291 2 Zr 3.7853962 0.0729142 -0.1255188 -0.1009852 4.2628789 0.6418227 0.0239357 0.9206060 4.3739291 3 Zr 4.4009666 0.0000000 -0.8836197 -0.0000000 3.6602709 0.0000000 -0.9404615 0.0000000 4.3760291 4 Zr 3.7853962 -0.0729142 -0.1255188 0.1009852 4.2628789 -0.6418227 0.0239357 -0.9206060 4.3739291 5 Zr 3.7853962 -0.0729142 -0.1255188 0.1009852 4.2628789 -0.6418227 0.0239357 -0.9206060 4.3739291 6 Zr 4.4009666 0.0000000 -0.8836197 -0.0000000 3.6602709 0.0000000 -0.9404615 0.0000000 4.3760291 7 I -1.1324412 -0.9849697 -0.1296862 -0.9308876 -1.4299057 -0.0553681 -0.1464697 0.0851120 -0.3739094 8 I -1.4235315 0.9169441 -0.0538704 0.9545147 -1.0665331 0.0835474 0.0681373 0.0824092 -0.3697614 9 I -0.7941741 -0.4749616 -0.3147614 -0.5674145 -0.7044571 -0.3981085 -0.4700026 -0.4256353 -1.8312945 10 I -1.1178331 -1.0188827 0.1249904 -0.8734890 -1.4091977 0.0605713 0.0670855 -0.0152066 -0.3739024 11 I -0.7383804 -0.5550687 0.5597721 -0.4784816 -0.7662253 0.2787653 0.5763591 0.3576284 -1.8203470 12 I -0.7383804 0.5550687 0.5597721 0.4784816 -0.7662253 -0.2787653 0.5763591 -0.3576284 -1.8203470 13 I -0.7941741 0.4749616 -0.3147614 0.5674145 -0.7044571 0.3981085 -0.4700026 0.4256353 -1.8312945 14 I -1.4235315 0.9169441 -0.0538704 0.9545147 -1.0665331 0.0835474 0.0681373 0.0824092 -0.3697614 15 I -1.1324412 -0.9849697 -0.1296862 -0.9308876 -1.4299057 -0.0553681 -0.1464697 0.0851120 -0.3739094 16 I -0.7383804 -0.5550687 0.5597721 -0.4784816 -0.7662253 0.2787653 0.5763591 0.3576284 -1.8203470 17 I -1.4235315 -0.9169441 -0.0538704 -0.9545147 -1.0665331 -0.0835474 0.0681373 -0.0824092 -0.3697614 18 I -1.1324412 0.9849697 -0.1296862 0.9308876 -1.4299057 0.0553681 -0.1464697 -0.0851120 -0.3739094 19 I -1.4235315 -0.9169441 -0.0538704 -0.9545147 -1.0665331 -0.0835474 0.0681373 -0.0824092 -0.3697614 20 I -0.7795191 0.5089619 0.3808842 0.5478037 -0.7166956 -0.4436552 0.3511856 -0.5385094 -1.7927289 21 I -0.7795191 0.5089619 0.3808842 0.5478037 -0.7166956 -0.4436552 0.3511856 -0.5385094 -1.7927289 22 I -0.7383804 0.5550687 0.5597721 0.4784816 -0.7662253 -0.2787653 0.5763591 -0.3576284 -1.8203470 23 I -1.1324412 0.9849697 -0.1296862 0.9308876 -1.4299057 0.0553681 -0.1464697 -0.0851120 -0.3739094 24 I -1.1178331 1.0188827 0.1249904 0.8734890 -1.4091977 -0.0605713 0.0670855 0.0152066 -0.3739024 25 I -0.7795191 -0.5089619 0.3808842 -0.5478037 -0.7166956 0.4436552 0.3511856 0.5385094 -1.7927289 26 I -0.7941741 0.4749616 -0.3147614 0.5674145 -0.7044571 0.3981085 -0.4700026 0.4256353 -1.8312945 27 I -1.1178331 -1.0188827 0.1249904 -0.8734890 -1.4091977 0.0605713 0.0670855 -0.0152066 -0.3739024 28 I -0.7795191 -0.5089619 0.3808842 -0.5478037 -0.7166956 0.4436552 0.3511856 0.5385094 -1.7927289 29 I -1.1178331 1.0188827 0.1249904 0.8734890 -1.4091977 -0.0605713 0.0670855 0.0152066 -0.3739024 30 I -0.7941741 -0.4749616 -0.3147614 -0.5674145 -0.7044571 -0.3981085 -0.4700026 -0.4256353 -1.8312945 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4232 Number of blocks in projector: 4232 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 904 Use submatrix version of eigh solver. (1) Block: 500 / 904 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 904 / 904 (1) 394 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 384 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 384 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4232, 4165), data: False |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 8), data: (512, 16) @ (16, 8) |-- (262, 254), data: True |-- (250, 242), data: True |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 8), data: (512, 16) @ (16, 8) |-- (262, 254), data: True |-- (250, 242), data: True |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 8), data: (512, 16) @ (16, 8) |-- (262, 254), data: True |-- (250, 242), data: True |-- (896, 882), data: False |-- (896, 12), data: (896, 26) @ (26, 12) |-- (396, 384), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (896, 882), data: False |-- (896, 12), data: (896, 26) @ (26, 12) |-- (396, 384), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (904, 889), data: False |-- (904, 10), data: (904, 25) @ (25, 10) |-- (404, 394), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.190 Solver_block: 200 / 960 - Time: 1.154 Solver_block: 300 / 960 - Time: 1.153 Solver_block: 400 / 960 - Time: 1.139 Solver_block: 500 / 960 - Time: 1.140 Solver_block: 600 / 960 - Time: 1.126 Solver_block: 700 / 960 - Time: 1.137 Solver_block: 800 / 960 - Time: 1.150 Solver_block: 900 / 960 - Time: 1.141 Solver_block: 960 / 960 - Time: 0.749 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.317 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4232 Number of blocks in projector: 4232 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 904 Use submatrix version of eigh solver. (1) Block: 500 / 904 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 904 / 904 (1) 394 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 384 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 384 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4232, 4165), data: False |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 8), data: (512, 16) @ (16, 8) |-- (262, 254), data: True |-- (250, 242), data: True |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 8), data: (512, 16) @ (16, 8) |-- (262, 254), data: True |-- (250, 242), data: True |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 8), data: (512, 16) @ (16, 8) |-- (262, 254), data: True |-- (250, 242), data: True |-- (896, 882), data: False |-- (896, 12), data: (896, 26) @ (26, 12) |-- (396, 384), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (896, 882), data: False |-- (896, 12), data: (896, 26) @ (26, 12) |-- (396, 384), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (904, 889), data: False |-- (904, 10), data: (904, 25) @ (25, 10) |-- (404, 394), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:20:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:20:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/c (13) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.449420612423935 0.000000000000000 0.000000000000000 b 0.000000000000000 8.443923599999998 0.000000000000000 c -4.137217311415515 0.000000000000000 17.049561815621459 Atomic positions (fractional): 1 Zr 0.69616858492871 0.12219329946388 0.08339230177875 91.224 2 Zr 0.30383141507129 0.87780670053612 0.91660769822125 91.224 3 Zr 0.50000000000000 0.39735726377918 0.25000000000000 91.224 4 Zr 0.30383141507129 0.12219329946388 0.41660769822125 91.224 5 Zr 0.69616858492871 0.87780670053612 0.58339230177875 91.224 6 Zr 0.50000000000000 0.60264273622082 0.75000000000000 91.224 7 I 0.09009668962419 0.88064826766867 0.40732274640079 126.904 8 I 0.74833927580384 0.39674634081046 0.75827290475763 126.904 9 I 0.43160902260237 0.88251819154778 0.08256768820648 126.904 10 I 0.10353324994181 0.63242577992313 0.92531568347000 126.904 11 I 0.73232418778515 0.87245394304372 0.74935159967329 126.904 12 I 0.26767581221485 0.87245394304372 0.75064840032671 126.904 13 I 0.56839097739763 0.88251819154778 0.41743231179352 126.904 14 I 0.25166072419616 0.60325365918954 0.24172709524237 126.904 15 I 0.90990331037581 0.11935173233133 0.59267725359921 126.904 16 I 0.26767581221485 0.12754605695628 0.25064840032671 126.904 17 I 0.74833927580384 0.60325365918954 0.25827290475763 126.904 18 I 0.09009668962419 0.11935173233133 0.90732274640079 126.904 19 I 0.25166072419616 0.39674634081046 0.74172709524237 126.904 20 I 0.42310132937692 0.35041015376462 0.08403608490212 126.904 21 I 0.57689867062308 0.64958984623538 0.91596391509788 126.904 22 I 0.73232418778515 0.12754605695628 0.24935159967329 126.904 23 I 0.90990331037581 0.88064826766867 0.09267725359921 126.904 24 I 0.10353324994181 0.36757422007687 0.42531568347000 126.904 25 I 0.42310132937692 0.64958984623538 0.58403608490212 126.904 26 I 0.43160902260237 0.11748180845222 0.58256768820648 126.904 27 I 0.89646675005819 0.36757422007687 0.07468431653000 126.904 28 I 0.57689867062308 0.35041015376462 0.41596391509788 126.904 29 I 0.89646675005819 0.63242577992313 0.57468431653000 126.904 30 I 0.56839097739763 0.11748180845222 0.91743231179352 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.898841224847871 0.000000000000000 0.000000000000000 b 0.000000000000000 16.887847199999996 0.000000000000000 c -4.137217311415515 0.000000000000000 17.049561815621459 Atomic positions (fractional): 1 Zr 0.34808429246436 0.06109664973194 0.08339230177875 91.224 > 1 2 Zr 0.84808429246436 0.06109664973194 0.08339230177875 91.224 > 1 3 Zr 0.34808429246436 0.56109664973194 0.08339230177875 91.224 > 1 4 Zr 0.84808429246436 0.56109664973194 0.08339230177875 91.224 > 1 5 Zr 0.15191570753564 0.43890335026806 0.91660769822125 91.224 > 5 6 Zr 0.65191570753564 0.43890335026806 0.91660769822125 91.224 > 5 7 Zr 0.15191570753564 0.93890335026806 0.91660769822125 91.224 > 5 8 Zr 0.65191570753564 0.93890335026806 0.91660769822125 91.224 > 5 9 Zr 0.25000000000000 0.19867863188959 0.25000000000000 91.224 > 9 10 Zr 0.75000000000000 0.19867863188959 0.25000000000000 91.224 > 9 11 Zr 0.25000000000000 0.69867863188959 0.25000000000000 91.224 > 9 12 Zr 0.75000000000000 0.69867863188959 0.25000000000000 91.224 > 9 13 Zr 0.15191570753564 0.06109664973194 0.41660769822125 91.224 > 13 14 Zr 0.65191570753564 0.06109664973194 0.41660769822125 91.224 > 13 15 Zr 0.15191570753564 0.56109664973194 0.41660769822125 91.224 > 13 16 Zr 0.65191570753564 0.56109664973194 0.41660769822125 91.224 > 13 17 Zr 0.34808429246436 0.43890335026806 0.58339230177875 91.224 > 17 18 Zr 0.84808429246436 0.43890335026806 0.58339230177875 91.224 > 17 19 Zr 0.34808429246436 0.93890335026806 0.58339230177875 91.224 > 17 20 Zr 0.84808429246436 0.93890335026806 0.58339230177875 91.224 > 17 21 Zr 0.25000000000000 0.30132136811041 0.75000000000000 91.224 > 21 22 Zr 0.75000000000000 0.30132136811041 0.75000000000000 91.224 > 21 23 Zr 0.25000000000000 0.80132136811041 0.75000000000000 91.224 > 21 24 Zr 0.75000000000000 0.80132136811041 0.75000000000000 91.224 > 21 25 I 0.04504834481209 0.44032413383433 0.40732274640079 126.904 > 25 26 I 0.54504834481209 0.44032413383433 0.40732274640079 126.904 > 25 27 I 0.04504834481209 0.94032413383433 0.40732274640079 126.904 > 25 28 I 0.54504834481209 0.94032413383433 0.40732274640079 126.904 > 25 29 I 0.37416963790192 0.19837317040523 0.75827290475763 126.904 > 29 30 I 0.87416963790192 0.19837317040523 0.75827290475763 126.904 > 29 31 I 0.37416963790192 0.69837317040523 0.75827290475763 126.904 > 29 32 I 0.87416963790192 0.69837317040523 0.75827290475763 126.904 > 29 33 I 0.21580451130118 0.44125909577389 0.08256768820648 126.904 > 33 34 I 0.71580451130118 0.44125909577389 0.08256768820648 126.904 > 33 35 I 0.21580451130118 0.94125909577389 0.08256768820648 126.904 > 33 36 I 0.71580451130118 0.94125909577389 0.08256768820648 126.904 > 33 37 I 0.05176662497090 0.31621288996156 0.92531568347000 126.904 > 37 38 I 0.55176662497090 0.31621288996156 0.92531568347000 126.904 > 37 39 I 0.05176662497090 0.81621288996156 0.92531568347000 126.904 > 37 40 I 0.55176662497090 0.81621288996156 0.92531568347000 126.904 > 37 41 I 0.36616209389257 0.43622697152186 0.74935159967329 126.904 > 41 42 I 0.86616209389257 0.43622697152186 0.74935159967329 126.904 > 41 43 I 0.36616209389257 0.93622697152186 0.74935159967329 126.904 > 41 44 I 0.86616209389257 0.93622697152186 0.74935159967329 126.904 > 41 45 I 0.13383790610743 0.43622697152186 0.75064840032671 126.904 > 45 46 I 0.63383790610743 0.43622697152186 0.75064840032671 126.904 > 45 47 I 0.13383790610743 0.93622697152186 0.75064840032671 126.904 > 45 48 I 0.63383790610743 0.93622697152186 0.75064840032671 126.904 > 45 49 I 0.28419548869882 0.44125909577389 0.41743231179352 126.904 > 49 50 I 0.78419548869882 0.44125909577389 0.41743231179352 126.904 > 49 51 I 0.28419548869882 0.94125909577389 0.41743231179352 126.904 > 49 52 I 0.78419548869882 0.94125909577389 0.41743231179352 126.904 > 49 53 I 0.12583036209808 0.30162682959477 0.24172709524237 126.904 > 53 54 I 0.62583036209808 0.30162682959477 0.24172709524237 126.904 > 53 55 I 0.12583036209808 0.80162682959477 0.24172709524237 126.904 > 53 56 I 0.62583036209808 0.80162682959477 0.24172709524237 126.904 > 53 57 I 0.45495165518791 0.05967586616567 0.59267725359921 126.904 > 57 58 I 0.95495165518791 0.05967586616567 0.59267725359921 126.904 > 57 59 I 0.45495165518791 0.55967586616567 0.59267725359921 126.904 > 57 60 I 0.95495165518791 0.55967586616567 0.59267725359921 126.904 > 57 61 I 0.13383790610743 0.06377302847814 0.25064840032671 126.904 > 61 62 I 0.63383790610743 0.06377302847814 0.25064840032671 126.904 > 61 63 I 0.13383790610743 0.56377302847814 0.25064840032671 126.904 > 61 64 I 0.63383790610743 0.56377302847814 0.25064840032671 126.904 > 61 65 I 0.37416963790192 0.30162682959477 0.25827290475763 126.904 > 65 66 I 0.87416963790192 0.30162682959477 0.25827290475763 126.904 > 65 67 I 0.37416963790192 0.80162682959477 0.25827290475763 126.904 > 65 68 I 0.87416963790192 0.80162682959477 0.25827290475763 126.904 > 65 69 I 0.04504834481209 0.05967586616567 0.90732274640079 126.904 > 69 70 I 0.54504834481209 0.05967586616567 0.90732274640079 126.904 > 69 71 I 0.04504834481209 0.55967586616567 0.90732274640079 126.904 > 69 72 I 0.54504834481209 0.55967586616567 0.90732274640079 126.904 > 69 73 I 0.12583036209808 0.19837317040523 0.74172709524237 126.904 > 73 74 I 0.62583036209808 0.19837317040523 0.74172709524237 126.904 > 73 75 I 0.12583036209808 0.69837317040523 0.74172709524237 126.904 > 73 76 I 0.62583036209808 0.69837317040523 0.74172709524237 126.904 > 73 77 I 0.21155066468846 0.17520507688231 0.08403608490212 126.904 > 77 78 I 0.71155066468846 0.17520507688231 0.08403608490212 126.904 > 77 79 I 0.21155066468846 0.67520507688231 0.08403608490212 126.904 > 77 80 I 0.71155066468846 0.67520507688231 0.08403608490212 126.904 > 77 81 I 0.28844933531154 0.32479492311769 0.91596391509788 126.904 > 81 82 I 0.78844933531154 0.32479492311769 0.91596391509788 126.904 > 81 83 I 0.28844933531154 0.82479492311769 0.91596391509788 126.904 > 81 84 I 0.78844933531154 0.82479492311769 0.91596391509788 126.904 > 81 85 I 0.36616209389257 0.06377302847814 0.24935159967329 126.904 > 85 86 I 0.86616209389257 0.06377302847814 0.24935159967329 126.904 > 85 87 I 0.36616209389257 0.56377302847814 0.24935159967329 126.904 > 85 88 I 0.86616209389257 0.56377302847814 0.24935159967329 126.904 > 85 89 I 0.45495165518791 0.44032413383433 0.09267725359921 126.904 > 89 90 I 0.95495165518791 0.44032413383433 0.09267725359921 126.904 > 89 91 I 0.45495165518791 0.94032413383433 0.09267725359921 126.904 > 89 92 I 0.95495165518791 0.94032413383433 0.09267725359921 126.904 > 89 93 I 0.05176662497090 0.18378711003844 0.42531568347000 126.904 > 93 94 I 0.55176662497090 0.18378711003844 0.42531568347000 126.904 > 93 95 I 0.05176662497090 0.68378711003844 0.42531568347000 126.904 > 93 96 I 0.55176662497090 0.68378711003844 0.42531568347000 126.904 > 93 97 I 0.21155066468846 0.32479492311769 0.58403608490212 126.904 > 97 98 I 0.71155066468846 0.32479492311769 0.58403608490212 126.904 > 97 99 I 0.21155066468846 0.82479492311769 0.58403608490212 126.904 > 97 100 I 0.71155066468846 0.82479492311769 0.58403608490212 126.904 > 97 101 I 0.21580451130118 0.05874090422611 0.58256768820648 126.904 > 101 102 I 0.71580451130118 0.05874090422611 0.58256768820648 126.904 > 101 103 I 0.21580451130118 0.55874090422611 0.58256768820648 126.904 > 101 104 I 0.71580451130118 0.55874090422611 0.58256768820648 126.904 > 101 105 I 0.44823337502910 0.18378711003844 0.07468431653000 126.904 > 105 106 I 0.94823337502910 0.18378711003844 0.07468431653000 126.904 > 105 107 I 0.44823337502910 0.68378711003844 0.07468431653000 126.904 > 105 108 I 0.94823337502910 0.68378711003844 0.07468431653000 126.904 > 105 109 I 0.28844933531154 0.17520507688231 0.41596391509788 126.904 > 109 110 I 0.78844933531154 0.17520507688231 0.41596391509788 126.904 > 109 111 I 0.28844933531154 0.67520507688231 0.41596391509788 126.904 > 109 112 I 0.78844933531154 0.67520507688231 0.41596391509788 126.904 > 109 113 I 0.44823337502910 0.31621288996156 0.57468431653000 126.904 > 113 114 I 0.94823337502910 0.31621288996156 0.57468431653000 126.904 > 113 115 I 0.44823337502910 0.81621288996156 0.57468431653000 126.904 > 113 116 I 0.94823337502910 0.81621288996156 0.57468431653000 126.904 > 113 117 I 0.28419548869882 0.05874090422611 0.91743231179352 126.904 > 117 118 I 0.78419548869882 0.05874090422611 0.91743231179352 126.904 > 117 119 I 0.28419548869882 0.55874090422611 0.91743231179352 126.904 > 117 120 I 0.78419548869882 0.55874090422611 0.91743231179352 126.904 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4872023 0.0000000 -0.1823856 0.0000000 5.5683104 0.0000000 -0.1823764 0.0000000 5.6464349 -------------------------- Born effective charges -------------------------- 1 Zr 3.7853962 0.0729142 -0.1255188 -0.1009852 4.2628789 0.6418227 0.0239357 0.9206060 4.3739291 2 Zr 3.7853962 0.0729142 -0.1255188 -0.1009852 4.2628789 0.6418227 0.0239357 0.9206060 4.3739291 3 Zr 4.4009666 0.0000000 -0.8836197 -0.0000000 3.6602709 0.0000000 -0.9404615 0.0000000 4.3760291 4 Zr 3.7853962 -0.0729142 -0.1255188 0.1009852 4.2628789 -0.6418227 0.0239357 -0.9206060 4.3739291 5 Zr 3.7853962 -0.0729142 -0.1255188 0.1009852 4.2628789 -0.6418227 0.0239357 -0.9206060 4.3739291 6 Zr 4.4009666 0.0000000 -0.8836197 -0.0000000 3.6602709 0.0000000 -0.9404615 0.0000000 4.3760291 7 I -1.1324412 -0.9849697 -0.1296862 -0.9308876 -1.4299057 -0.0553681 -0.1464697 0.0851120 -0.3739094 8 I -1.4235315 0.9169441 -0.0538704 0.9545147 -1.0665331 0.0835474 0.0681373 0.0824092 -0.3697614 9 I -0.7941741 -0.4749616 -0.3147614 -0.5674145 -0.7044571 -0.3981085 -0.4700026 -0.4256353 -1.8312945 10 I -1.1178331 -1.0188827 0.1249904 -0.8734890 -1.4091977 0.0605713 0.0670855 -0.0152066 -0.3739024 11 I -0.7383804 -0.5550687 0.5597721 -0.4784816 -0.7662253 0.2787653 0.5763591 0.3576284 -1.8203470 12 I -0.7383804 0.5550687 0.5597721 0.4784816 -0.7662253 -0.2787653 0.5763591 -0.3576284 -1.8203470 13 I -0.7941741 0.4749616 -0.3147614 0.5674145 -0.7044571 0.3981085 -0.4700026 0.4256353 -1.8312945 14 I -1.4235315 0.9169441 -0.0538704 0.9545147 -1.0665331 0.0835474 0.0681373 0.0824092 -0.3697614 15 I -1.1324412 -0.9849697 -0.1296862 -0.9308876 -1.4299057 -0.0553681 -0.1464697 0.0851120 -0.3739094 16 I -0.7383804 -0.5550687 0.5597721 -0.4784816 -0.7662253 0.2787653 0.5763591 0.3576284 -1.8203470 17 I -1.4235315 -0.9169441 -0.0538704 -0.9545147 -1.0665331 -0.0835474 0.0681373 -0.0824092 -0.3697614 18 I -1.1324412 0.9849697 -0.1296862 0.9308876 -1.4299057 0.0553681 -0.1464697 -0.0851120 -0.3739094 19 I -1.4235315 -0.9169441 -0.0538704 -0.9545147 -1.0665331 -0.0835474 0.0681373 -0.0824092 -0.3697614 20 I -0.7795191 0.5089619 0.3808842 0.5478037 -0.7166956 -0.4436552 0.3511856 -0.5385094 -1.7927289 21 I -0.7795191 0.5089619 0.3808842 0.5478037 -0.7166956 -0.4436552 0.3511856 -0.5385094 -1.7927289 22 I -0.7383804 0.5550687 0.5597721 0.4784816 -0.7662253 -0.2787653 0.5763591 -0.3576284 -1.8203470 23 I -1.1324412 0.9849697 -0.1296862 0.9308876 -1.4299057 0.0553681 -0.1464697 -0.0851120 -0.3739094 24 I -1.1178331 1.0188827 0.1249904 0.8734890 -1.4091977 -0.0605713 0.0670855 0.0152066 -0.3739024 25 I -0.7795191 -0.5089619 0.3808842 -0.5478037 -0.7166956 0.4436552 0.3511856 0.5385094 -1.7927289 26 I -0.7941741 0.4749616 -0.3147614 0.5674145 -0.7044571 0.3981085 -0.4700026 0.4256353 -1.8312945 27 I -1.1178331 -1.0188827 0.1249904 -0.8734890 -1.4091977 0.0605713 0.0670855 -0.0152066 -0.3739024 28 I -0.7795191 -0.5089619 0.3808842 -0.5478037 -0.7166956 0.4436552 0.3511856 0.5385094 -1.7927289 29 I -1.1178331 1.0188827 0.1249904 0.8734890 -1.4091977 -0.0605713 0.0670855 0.0152066 -0.3739024 30 I -0.7941741 -0.4749616 -0.3147614 -0.5674145 -0.7044571 -0.3981085 -0.4700026 -0.4256353 -1.8312945 ---------------------------------------------------------------------------- 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Computing fc3[ 29, 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Computing fc3[ 37, 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Computing fc3[ 77, 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 19:21:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:21:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/c (13) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.449420612423935 0.000000000000000 0.000000000000000 b 0.000000000000000 8.443923599999998 0.000000000000000 c -4.137217311415515 0.000000000000000 17.049561815621459 Atomic positions (fractional): 1 Zr 0.69616858492871 0.12219329946388 0.08339230177875 91.224 2 Zr 0.30383141507129 0.87780670053612 0.91660769822125 91.224 3 Zr 0.50000000000000 0.39735726377918 0.25000000000000 91.224 4 Zr 0.30383141507129 0.12219329946388 0.41660769822125 91.224 5 Zr 0.69616858492871 0.87780670053612 0.58339230177875 91.224 6 Zr 0.50000000000000 0.60264273622082 0.75000000000000 91.224 7 I 0.09009668962419 0.88064826766867 0.40732274640079 126.904 8 I 0.74833927580384 0.39674634081046 0.75827290475763 126.904 9 I 0.43160902260237 0.88251819154778 0.08256768820648 126.904 10 I 0.10353324994181 0.63242577992313 0.92531568347000 126.904 11 I 0.73232418778515 0.87245394304372 0.74935159967329 126.904 12 I 0.26767581221485 0.87245394304372 0.75064840032671 126.904 13 I 0.56839097739763 0.88251819154778 0.41743231179352 126.904 14 I 0.25166072419616 0.60325365918954 0.24172709524237 126.904 15 I 0.90990331037581 0.11935173233133 0.59267725359921 126.904 16 I 0.26767581221485 0.12754605695628 0.25064840032671 126.904 17 I 0.74833927580384 0.60325365918954 0.25827290475763 126.904 18 I 0.09009668962419 0.11935173233133 0.90732274640079 126.904 19 I 0.25166072419616 0.39674634081046 0.74172709524237 126.904 20 I 0.42310132937692 0.35041015376462 0.08403608490212 126.904 21 I 0.57689867062308 0.64958984623538 0.91596391509788 126.904 22 I 0.73232418778515 0.12754605695628 0.24935159967329 126.904 23 I 0.90990331037581 0.88064826766867 0.09267725359921 126.904 24 I 0.10353324994181 0.36757422007687 0.42531568347000 126.904 25 I 0.42310132937692 0.64958984623538 0.58403608490212 126.904 26 I 0.43160902260237 0.11748180845222 0.58256768820648 126.904 27 I 0.89646675005819 0.36757422007687 0.07468431653000 126.904 28 I 0.57689867062308 0.35041015376462 0.41596391509788 126.904 29 I 0.89646675005819 0.63242577992313 0.57468431653000 126.904 30 I 0.56839097739763 0.11748180845222 0.91743231179352 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.898841224847871 0.000000000000000 0.000000000000000 b 0.000000000000000 16.887847199999996 0.000000000000000 c -4.137217311415515 0.000000000000000 17.049561815621459 Atomic positions (fractional): 1 Zr 0.34808429246436 0.06109664973194 0.08339230177875 91.224 > 1 2 Zr 0.84808429246436 0.06109664973194 0.08339230177875 91.224 > 1 3 Zr 0.34808429246436 0.56109664973194 0.08339230177875 91.224 > 1 4 Zr 0.84808429246436 0.56109664973194 0.08339230177875 91.224 > 1 5 Zr 0.15191570753564 0.43890335026806 0.91660769822125 91.224 > 5 6 Zr 0.65191570753564 0.43890335026806 0.91660769822125 91.224 > 5 7 Zr 0.15191570753564 0.93890335026806 0.91660769822125 91.224 > 5 8 Zr 0.65191570753564 0.93890335026806 0.91660769822125 91.224 > 5 9 Zr 0.25000000000000 0.19867863188959 0.25000000000000 91.224 > 9 10 Zr 0.75000000000000 0.19867863188959 0.25000000000000 91.224 > 9 11 Zr 0.25000000000000 0.69867863188959 0.25000000000000 91.224 > 9 12 Zr 0.75000000000000 0.69867863188959 0.25000000000000 91.224 > 9 13 Zr 0.15191570753564 0.06109664973194 0.41660769822125 91.224 > 13 14 Zr 0.65191570753564 0.06109664973194 0.41660769822125 91.224 > 13 15 Zr 0.15191570753564 0.56109664973194 0.41660769822125 91.224 > 13 16 Zr 0.65191570753564 0.56109664973194 0.41660769822125 91.224 > 13 17 Zr 0.34808429246436 0.43890335026806 0.58339230177875 91.224 > 17 18 Zr 0.84808429246436 0.43890335026806 0.58339230177875 91.224 > 17 19 Zr 0.34808429246436 0.93890335026806 0.58339230177875 91.224 > 17 20 Zr 0.84808429246436 0.93890335026806 0.58339230177875 91.224 > 17 21 Zr 0.25000000000000 0.30132136811041 0.75000000000000 91.224 > 21 22 Zr 0.75000000000000 0.30132136811041 0.75000000000000 91.224 > 21 23 Zr 0.25000000000000 0.80132136811041 0.75000000000000 91.224 > 21 24 Zr 0.75000000000000 0.80132136811041 0.75000000000000 91.224 > 21 25 I 0.04504834481209 0.44032413383433 0.40732274640079 126.904 > 25 26 I 0.54504834481209 0.44032413383433 0.40732274640079 126.904 > 25 27 I 0.04504834481209 0.94032413383433 0.40732274640079 126.904 > 25 28 I 0.54504834481209 0.94032413383433 0.40732274640079 126.904 > 25 29 I 0.37416963790192 0.19837317040523 0.75827290475763 126.904 > 29 30 I 0.87416963790192 0.19837317040523 0.75827290475763 126.904 > 29 31 I 0.37416963790192 0.69837317040523 0.75827290475763 126.904 > 29 32 I 0.87416963790192 0.69837317040523 0.75827290475763 126.904 > 29 33 I 0.21580451130118 0.44125909577389 0.08256768820648 126.904 > 33 34 I 0.71580451130118 0.44125909577389 0.08256768820648 126.904 > 33 35 I 0.21580451130118 0.94125909577389 0.08256768820648 126.904 > 33 36 I 0.71580451130118 0.94125909577389 0.08256768820648 126.904 > 33 37 I 0.05176662497090 0.31621288996156 0.92531568347000 126.904 > 37 38 I 0.55176662497090 0.31621288996156 0.92531568347000 126.904 > 37 39 I 0.05176662497090 0.81621288996156 0.92531568347000 126.904 > 37 40 I 0.55176662497090 0.81621288996156 0.92531568347000 126.904 > 37 41 I 0.36616209389257 0.43622697152186 0.74935159967329 126.904 > 41 42 I 0.86616209389257 0.43622697152186 0.74935159967329 126.904 > 41 43 I 0.36616209389257 0.93622697152186 0.74935159967329 126.904 > 41 44 I 0.86616209389257 0.93622697152186 0.74935159967329 126.904 > 41 45 I 0.13383790610743 0.43622697152186 0.75064840032671 126.904 > 45 46 I 0.63383790610743 0.43622697152186 0.75064840032671 126.904 > 45 47 I 0.13383790610743 0.93622697152186 0.75064840032671 126.904 > 45 48 I 0.63383790610743 0.93622697152186 0.75064840032671 126.904 > 45 49 I 0.28419548869882 0.44125909577389 0.41743231179352 126.904 > 49 50 I 0.78419548869882 0.44125909577389 0.41743231179352 126.904 > 49 51 I 0.28419548869882 0.94125909577389 0.41743231179352 126.904 > 49 52 I 0.78419548869882 0.94125909577389 0.41743231179352 126.904 > 49 53 I 0.12583036209808 0.30162682959477 0.24172709524237 126.904 > 53 54 I 0.62583036209808 0.30162682959477 0.24172709524237 126.904 > 53 55 I 0.12583036209808 0.80162682959477 0.24172709524237 126.904 > 53 56 I 0.62583036209808 0.80162682959477 0.24172709524237 126.904 > 53 57 I 0.45495165518791 0.05967586616567 0.59267725359921 126.904 > 57 58 I 0.95495165518791 0.05967586616567 0.59267725359921 126.904 > 57 59 I 0.45495165518791 0.55967586616567 0.59267725359921 126.904 > 57 60 I 0.95495165518791 0.55967586616567 0.59267725359921 126.904 > 57 61 I 0.13383790610743 0.06377302847814 0.25064840032671 126.904 > 61 62 I 0.63383790610743 0.06377302847814 0.25064840032671 126.904 > 61 63 I 0.13383790610743 0.56377302847814 0.25064840032671 126.904 > 61 64 I 0.63383790610743 0.56377302847814 0.25064840032671 126.904 > 61 65 I 0.37416963790192 0.30162682959477 0.25827290475763 126.904 > 65 66 I 0.87416963790192 0.30162682959477 0.25827290475763 126.904 > 65 67 I 0.37416963790192 0.80162682959477 0.25827290475763 126.904 > 65 68 I 0.87416963790192 0.80162682959477 0.25827290475763 126.904 > 65 69 I 0.04504834481209 0.05967586616567 0.90732274640079 126.904 > 69 70 I 0.54504834481209 0.05967586616567 0.90732274640079 126.904 > 69 71 I 0.04504834481209 0.55967586616567 0.90732274640079 126.904 > 69 72 I 0.54504834481209 0.55967586616567 0.90732274640079 126.904 > 69 73 I 0.12583036209808 0.19837317040523 0.74172709524237 126.904 > 73 74 I 0.62583036209808 0.19837317040523 0.74172709524237 126.904 > 73 75 I 0.12583036209808 0.69837317040523 0.74172709524237 126.904 > 73 76 I 0.62583036209808 0.69837317040523 0.74172709524237 126.904 > 73 77 I 0.21155066468846 0.17520507688231 0.08403608490212 126.904 > 77 78 I 0.71155066468846 0.17520507688231 0.08403608490212 126.904 > 77 79 I 0.21155066468846 0.67520507688231 0.08403608490212 126.904 > 77 80 I 0.71155066468846 0.67520507688231 0.08403608490212 126.904 > 77 81 I 0.28844933531154 0.32479492311769 0.91596391509788 126.904 > 81 82 I 0.78844933531154 0.32479492311769 0.91596391509788 126.904 > 81 83 I 0.28844933531154 0.82479492311769 0.91596391509788 126.904 > 81 84 I 0.78844933531154 0.82479492311769 0.91596391509788 126.904 > 81 85 I 0.36616209389257 0.06377302847814 0.24935159967329 126.904 > 85 86 I 0.86616209389257 0.06377302847814 0.24935159967329 126.904 > 85 87 I 0.36616209389257 0.56377302847814 0.24935159967329 126.904 > 85 88 I 0.86616209389257 0.56377302847814 0.24935159967329 126.904 > 85 89 I 0.45495165518791 0.44032413383433 0.09267725359921 126.904 > 89 90 I 0.95495165518791 0.44032413383433 0.09267725359921 126.904 > 89 91 I 0.45495165518791 0.94032413383433 0.09267725359921 126.904 > 89 92 I 0.95495165518791 0.94032413383433 0.09267725359921 126.904 > 89 93 I 0.05176662497090 0.18378711003844 0.42531568347000 126.904 > 93 94 I 0.55176662497090 0.18378711003844 0.42531568347000 126.904 > 93 95 I 0.05176662497090 0.68378711003844 0.42531568347000 126.904 > 93 96 I 0.55176662497090 0.68378711003844 0.42531568347000 126.904 > 93 97 I 0.21155066468846 0.32479492311769 0.58403608490212 126.904 > 97 98 I 0.71155066468846 0.32479492311769 0.58403608490212 126.904 > 97 99 I 0.21155066468846 0.82479492311769 0.58403608490212 126.904 > 97 100 I 0.71155066468846 0.82479492311769 0.58403608490212 126.904 > 97 101 I 0.21580451130118 0.05874090422611 0.58256768820648 126.904 > 101 102 I 0.71580451130118 0.05874090422611 0.58256768820648 126.904 > 101 103 I 0.21580451130118 0.55874090422611 0.58256768820648 126.904 > 101 104 I 0.71580451130118 0.55874090422611 0.58256768820648 126.904 > 101 105 I 0.44823337502910 0.18378711003844 0.07468431653000 126.904 > 105 106 I 0.94823337502910 0.18378711003844 0.07468431653000 126.904 > 105 107 I 0.44823337502910 0.68378711003844 0.07468431653000 126.904 > 105 108 I 0.94823337502910 0.68378711003844 0.07468431653000 126.904 > 105 109 I 0.28844933531154 0.17520507688231 0.41596391509788 126.904 > 109 110 I 0.78844933531154 0.17520507688231 0.41596391509788 126.904 > 109 111 I 0.28844933531154 0.67520507688231 0.41596391509788 126.904 > 109 112 I 0.78844933531154 0.67520507688231 0.41596391509788 126.904 > 109 113 I 0.44823337502910 0.31621288996156 0.57468431653000 126.904 > 113 114 I 0.94823337502910 0.31621288996156 0.57468431653000 126.904 > 113 115 I 0.44823337502910 0.81621288996156 0.57468431653000 126.904 > 113 116 I 0.94823337502910 0.81621288996156 0.57468431653000 126.904 > 113 117 I 0.28419548869882 0.05874090422611 0.91743231179352 126.904 > 117 118 I 0.78419548869882 0.05874090422611 0.91743231179352 126.904 > 117 119 I 0.28419548869882 0.55874090422611 0.91743231179352 126.904 > 117 120 I 0.78419548869882 0.55874090422611 0.91743231179352 126.904 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4872023 0.0000000 -0.1823856 0.0000000 5.5683104 0.0000000 -0.1823764 0.0000000 5.6464349 -------------------------- Born effective charges -------------------------- 1 Zr 3.7853962 0.0729142 -0.1255188 -0.1009852 4.2628789 0.6418227 0.0239357 0.9206060 4.3739291 2 Zr 3.7853962 0.0729142 -0.1255188 -0.1009852 4.2628789 0.6418227 0.0239357 0.9206060 4.3739291 3 Zr 4.4009666 0.0000000 -0.8836197 -0.0000000 3.6602709 0.0000000 -0.9404615 0.0000000 4.3760291 4 Zr 3.7853962 -0.0729142 -0.1255188 0.1009852 4.2628789 -0.6418227 0.0239357 -0.9206060 4.3739291 5 Zr 3.7853962 -0.0729142 -0.1255188 0.1009852 4.2628789 -0.6418227 0.0239357 -0.9206060 4.3739291 6 Zr 4.4009666 0.0000000 -0.8836197 -0.0000000 3.6602709 0.0000000 -0.9404615 0.0000000 4.3760291 7 I -1.1324412 -0.9849697 -0.1296862 -0.9308876 -1.4299057 -0.0553681 -0.1464697 0.0851120 -0.3739094 8 I -1.4235315 0.9169441 -0.0538704 0.9545147 -1.0665331 0.0835474 0.0681373 0.0824092 -0.3697614 9 I -0.7941741 -0.4749616 -0.3147614 -0.5674145 -0.7044571 -0.3981085 -0.4700026 -0.4256353 -1.8312945 10 I -1.1178331 -1.0188827 0.1249904 -0.8734890 -1.4091977 0.0605713 0.0670855 -0.0152066 -0.3739024 11 I -0.7383804 -0.5550687 0.5597721 -0.4784816 -0.7662253 0.2787653 0.5763591 0.3576284 -1.8203470 12 I -0.7383804 0.5550687 0.5597721 0.4784816 -0.7662253 -0.2787653 0.5763591 -0.3576284 -1.8203470 13 I -0.7941741 0.4749616 -0.3147614 0.5674145 -0.7044571 0.3981085 -0.4700026 0.4256353 -1.8312945 14 I -1.4235315 0.9169441 -0.0538704 0.9545147 -1.0665331 0.0835474 0.0681373 0.0824092 -0.3697614 15 I -1.1324412 -0.9849697 -0.1296862 -0.9308876 -1.4299057 -0.0553681 -0.1464697 0.0851120 -0.3739094 16 I -0.7383804 -0.5550687 0.5597721 -0.4784816 -0.7662253 0.2787653 0.5763591 0.3576284 -1.8203470 17 I -1.4235315 -0.9169441 -0.0538704 -0.9545147 -1.0665331 -0.0835474 0.0681373 -0.0824092 -0.3697614 18 I -1.1324412 0.9849697 -0.1296862 0.9308876 -1.4299057 0.0553681 -0.1464697 -0.0851120 -0.3739094 19 I -1.4235315 -0.9169441 -0.0538704 -0.9545147 -1.0665331 -0.0835474 0.0681373 -0.0824092 -0.3697614 20 I -0.7795191 0.5089619 0.3808842 0.5478037 -0.7166956 -0.4436552 0.3511856 -0.5385094 -1.7927289 21 I -0.7795191 0.5089619 0.3808842 0.5478037 -0.7166956 -0.4436552 0.3511856 -0.5385094 -1.7927289 22 I -0.7383804 0.5550687 0.5597721 0.4784816 -0.7662253 -0.2787653 0.5763591 -0.3576284 -1.8203470 23 I -1.1324412 0.9849697 -0.1296862 0.9308876 -1.4299057 0.0553681 -0.1464697 -0.0851120 -0.3739094 24 I -1.1178331 1.0188827 0.1249904 0.8734890 -1.4091977 -0.0605713 0.0670855 0.0152066 -0.3739024 25 I -0.7795191 -0.5089619 0.3808842 -0.5478037 -0.7166956 0.4436552 0.3511856 0.5385094 -1.7927289 26 I -0.7941741 0.4749616 -0.3147614 0.5674145 -0.7044571 0.3981085 -0.4700026 0.4256353 -1.8312945 27 I -1.1178331 -1.0188827 0.1249904 -0.8734890 -1.4091977 0.0605713 0.0670855 -0.0152066 -0.3739024 28 I -0.7795191 -0.5089619 0.3808842 -0.5478037 -0.7166956 0.4436552 0.3511856 0.5385094 -1.7927289 29 I -1.1178331 1.0188827 0.1249904 0.8734890 -1.4091977 -0.0605713 0.0670855 0.0152066 -0.3739024 30 I -0.7941741 -0.4749616 -0.3147614 -0.5674145 -0.7044571 -0.3981085 -0.4700026 -0.4256353 -1.8312945 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 313, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.536 ( 0.000 0.000 0.000) 0.000 0.572 ( 0.000 0.000 0.000) 0.000 0.594 ( 0.000 0.000 0.000) 0.000 0.656 ( 0.000 0.000 0.000) 0.000 0.657 ( 0.000 0.000 0.000) 0.000 0.741 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.763 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.306 ( 0.000 0.000 0.000) 0.000 5.316 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 6.097 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.450 ( 0.000 0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 6.518 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 6.722 ( 0.000 0.000 0.000) 0.000 6.724 ( 0.000 0.000 0.000) 0.000 6.810 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.161 ( 7.105 0.000 3.499) 7.920 0.195 ( 11.468 0.000 -7.582) 13.748 0.303 ( 12.629 0.000 7.478) 14.677 0.455 ( -4.382 0.000 -5.304) 6.880 0.571 ( -4.626 0.000 2.686) 5.349 0.572 ( 1.013 0.000 -3.236) 3.391 0.645 ( 0.114 0.000 0.115) 0.162 0.662 ( 0.584 0.000 -0.500) 0.768 0.736 ( 0.312 0.000 -2.796) 2.813 0.752 ( -0.745 0.000 4.247) 4.312 0.762 ( -0.459 0.000 2.272) 2.318 0.800 ( 2.606 0.000 -1.553) 3.033 0.836 ( 1.467 0.000 -0.379) 1.515 0.920 ( 1.522 0.000 0.336) 1.558 0.977 ( 4.257 0.000 -2.032) 4.717 1.016 ( -1.951 0.000 3.617) 4.110 1.070 ( 0.039 0.000 -0.239) 0.242 1.073 ( -1.177 0.000 -1.701) 2.069 1.123 ( -1.037 0.000 -0.716) 1.260 1.152 ( -2.002 0.000 -0.494) 2.062 1.162 ( -1.690 0.000 -0.855) 1.894 1.180 ( -1.045 0.000 0.721) 1.270 1.216 ( 0.769 0.000 2.147) 2.280 1.218 ( 1.272 0.000 -0.275) 1.301 1.298 ( 0.285 0.000 -0.168) 0.331 1.303 ( 0.162 0.000 -0.996) 1.009 1.357 ( -0.573 0.000 0.763) 0.955 1.358 ( 0.669 0.000 0.504) 0.838 1.386 ( -0.219 0.000 -0.089) 0.236 1.418 ( -1.011 0.000 0.125) 1.019 1.501 ( 0.319 0.000 1.122) 1.166 1.561 ( 0.345 0.000 -0.865) 0.931 1.565 ( 0.583 0.000 0.378) 0.695 1.585 ( -0.386 0.000 0.185) 0.428 1.596 ( 1.734 0.000 -0.738) 1.885 1.635 ( 0.195 0.000 -0.439) 0.480 1.715 ( 0.237 0.000 0.376) 0.444 1.734 ( 0.482 0.000 -0.594) 0.765 1.786 ( -0.710 0.000 -0.342) 0.788 1.837 ( 0.715 0.000 -1.403) 1.575 1.900 ( -0.952 0.000 1.223) 1.550 1.911 ( -0.173 0.000 -0.069) 0.186 1.930 ( -0.674 0.000 0.324) 0.748 1.948 ( -0.852 0.000 0.593) 1.038 1.961 ( -0.754 0.000 -0.573) 0.947 1.973 ( -0.869 0.000 0.591) 1.051 1.999 ( -0.398 0.000 0.509) 0.646 2.059 ( -0.491 0.000 0.602) 0.777 2.094 ( -0.050 0.000 -2.303) 2.304 2.107 ( 0.516 0.000 -0.913) 1.049 2.109 ( -0.953 0.000 1.262) 1.582 2.156 ( -0.365 0.000 -0.483) 0.605 2.186 ( -0.119 0.000 0.255) 0.282 2.290 ( -0.342 0.000 0.932) 0.992 2.835 ( 0.490 0.000 -0.734) 0.883 2.894 ( 0.220 0.000 0.244) 0.329 2.896 ( 0.029 0.000 0.029) 0.042 2.921 ( 0.130 0.000 0.713) 0.725 2.922 ( 0.181 0.000 -0.249) 0.308 2.932 ( 0.238 0.000 -0.051) 0.244 3.160 ( -0.374 0.000 -0.616) 0.721 3.188 ( -0.593 0.000 1.463) 1.578 3.205 ( 0.353 0.000 -1.061) 1.118 3.266 ( 0.253 0.000 0.053) 0.259 3.314 ( 0.095 0.000 -0.758) 0.764 3.323 ( 0.311 0.000 -0.087) 0.323 3.891 ( -0.407 0.000 -0.136) 0.429 3.891 ( -0.858 0.000 1.283) 1.544 3.910 ( -0.354 0.000 -0.893) 0.961 4.046 ( -0.195 0.000 0.596) 0.627 4.078 ( 0.288 0.000 -1.385) 1.415 4.131 ( 0.478 0.000 -0.136) 0.497 5.152 ( 0.454 0.000 0.193) 0.493 5.315 ( 0.772 0.000 0.003) 0.772 5.321 ( -0.054 0.000 -0.977) 0.978 5.372 ( -0.936 0.000 1.881) 2.101 5.569 ( -6.619 0.000 -1.759) 6.848 5.659 ( -7.480 0.000 2.921) 8.030 6.173 ( 4.756 0.000 1.310) 4.933 6.301 ( -0.374 0.000 -0.586) 0.695 6.410 ( -0.555 0.000 0.682) 0.880 6.430 ( -0.475 0.000 -0.975) 1.084 6.481 ( 1.044 0.000 1.619) 1.926 6.501 ( -1.627 0.000 0.426) 1.682 6.525 ( -0.200 0.000 -2.547) 2.554 6.550 ( -1.456 0.000 0.414) 1.514 6.645 ( -0.663 0.000 -6.402) 6.436 6.715 ( -0.820 0.000 2.491) 2.622 6.784 ( 5.884 0.000 -2.169) 6.271 7.076 ( -0.818 0.000 1.394) 1.616 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 4.751 0.000 1.334) 4.935 0.368 ( 8.521 0.000 -4.985) 9.872 0.377 ( -0.822 0.000 -1.213) 1.466 0.475 ( -4.960 0.000 0.770) 5.020 0.547 ( 8.207 0.000 5.615) 9.943 0.584 ( 1.525 0.000 -2.722) 3.120 0.645 ( -0.296 0.000 -1.005) 1.047 0.667 ( 0.303 0.000 -1.523) 1.553 0.722 ( -0.662 0.000 -0.416) 0.782 0.756 ( -0.265 0.000 1.721) 1.742 0.769 ( 0.219 0.000 1.791) 1.805 0.840 ( 1.545 0.000 -1.551) 2.189 0.876 ( 2.481 0.000 -0.409) 2.514 0.935 ( 0.233 0.000 0.044) 0.237 0.991 ( -3.434 0.000 4.275) 5.484 1.027 ( 1.013 0.000 -1.134) 1.520 1.036 ( -0.760 0.000 -0.576) 0.954 1.082 ( 1.574 0.000 -0.629) 1.695 1.099 ( -0.805 0.000 -0.630) 1.022 1.104 ( -2.232 0.000 -1.405) 2.638 1.128 ( -1.069 0.000 -0.646) 1.249 1.165 ( -0.793 0.000 0.858) 1.168 1.235 ( 0.261 0.000 1.470) 1.493 1.244 ( 1.449 0.000 -1.099) 1.818 1.315 ( 1.493 0.000 -0.924) 1.756 1.315 ( 1.286 0.000 -0.288) 1.318 1.353 ( -0.282 0.000 1.351) 1.380 1.361 ( -0.710 0.000 0.800) 1.069 1.374 ( -0.780 0.000 -0.372) 0.864 1.397 ( -0.873 0.000 -0.390) 0.956 1.514 ( 0.268 0.000 1.222) 1.251 1.557 ( -0.321 0.000 -0.673) 0.745 1.578 ( 0.379 0.000 0.363) 0.525 1.582 ( 0.059 0.000 0.160) 0.171 1.626 ( 1.294 0.000 -0.073) 1.296 1.638 ( 0.402 0.000 -0.632) 0.749 1.720 ( 0.029 0.000 0.184) 0.186 1.740 ( 0.261 0.000 -0.434) 0.507 1.768 ( -0.746 0.000 -0.631) 0.977 1.851 ( 1.442 0.000 -1.513) 2.090 1.892 ( -0.426 0.000 1.468) 1.528 1.909 ( 0.317 0.000 -0.951) 1.002 1.915 ( -0.988 0.000 0.872) 1.318 1.930 ( -1.205 0.000 1.001) 1.566 1.937 ( -1.138 0.000 -1.001) 1.516 1.960 ( -0.648 0.000 0.714) 0.964 1.998 ( 0.104 0.000 0.446) 0.457 2.050 ( -0.653 0.000 0.502) 0.824 2.080 ( 0.043 0.000 -2.928) 2.928 2.095 ( -1.152 0.000 1.961) 2.274 2.113 ( 0.408 0.000 -0.492) 0.639 2.146 ( -0.388 0.000 -0.560) 0.682 2.185 ( -0.142 0.000 0.249) 0.287 2.285 ( -0.646 0.000 0.977) 1.171 2.842 ( 0.447 0.000 -0.328) 0.555 2.897 ( 0.043 0.000 0.045) 0.062 2.901 ( 0.231 0.000 0.310) 0.387 2.924 ( 0.148 0.000 -0.316) 0.349 2.930 ( 0.268 0.000 0.971) 1.007 2.936 ( 0.273 0.000 -0.442) 0.520 3.149 ( -0.347 0.000 -0.593) 0.687 3.188 ( -0.151 0.000 1.517) 1.524 3.206 ( 0.306 0.000 -1.109) 1.150 3.271 ( 0.223 0.000 0.056) 0.230 3.313 ( 0.098 0.000 -0.601) 0.609 3.329 ( 0.293 0.000 -0.163) 0.335 3.881 ( -0.386 0.000 -0.129) 0.407 3.882 ( -0.740 0.000 1.791) 1.938 3.895 ( -0.431 0.000 -1.496) 1.557 4.046 ( -0.162 0.000 0.735) 0.753 4.077 ( 0.142 0.000 -1.123) 1.132 4.140 ( 0.435 0.000 -0.073) 0.441 5.163 ( 0.519 0.000 0.036) 0.521 5.320 ( 0.524 0.000 -1.158) 1.272 5.331 ( 0.730 0.000 -0.231) 0.766 5.356 ( -1.624 0.000 2.238) 2.765 5.462 ( -3.527 0.000 0.396) 3.549 5.520 ( -5.823 0.000 -0.396) 5.836 6.238 ( 1.366 0.000 1.110) 1.760 6.282 ( -1.053 0.000 -0.568) 1.197 6.417 ( 0.813 0.000 1.405) 1.623 6.420 ( -0.352 0.000 -0.758) 0.836 6.470 ( -1.521 0.000 0.652) 1.654 6.489 ( -0.887 0.000 0.783) 1.183 6.499 ( -1.052 0.000 -2.852) 3.040 6.513 ( -1.873 0.000 0.471) 1.932 6.595 ( -1.831 0.000 -2.585) 3.168 6.733 ( 1.051 0.000 2.646) 2.847 6.889 ( 4.549 0.000 -0.825) 4.623 7.066 ( -0.431 0.000 0.139) 0.453 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -0.000 0.000 0.000) 0.000 0.369 ( 0.000 0.000 0.000) 0.000 0.427 ( 0.000 0.000 0.000) 0.000 0.449 ( 0.000 0.000 0.000) 0.000 0.595 ( 0.000 0.000 0.000) 0.000 0.634 ( 0.000 0.000 0.000) 0.000 0.647 ( 0.000 0.000 0.000) 0.000 0.662 ( 0.000 0.000 -0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 -0.000) 0.000 0.780 ( 0.000 0.000 -0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.914 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 -0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 -0.000) 0.000 1.101 ( 0.000 0.000 -0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 -0.000) 0.000 1.342 ( -0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 -0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.359 ( -0.000 0.000 -0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 -0.000) 0.000 1.720 ( 0.000 0.000 -0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 -0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 -0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.914 ( -0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 -0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 -0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 -0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 -0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 -0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 -0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.877 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 -0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 -0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.329 ( -0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 -0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.442 ( 0.000 0.000 0.000) 0.000 6.453 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 -0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 -0.000) 0.000 6.567 ( 0.000 0.000 0.000) 0.000 6.754 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 7.062 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.155 ( 0.000 8.085 0.000) 8.085 0.212 ( 0.000 9.836 0.000) 9.836 0.252 ( 0.000 11.820 0.000) 11.820 0.515 ( 0.000 -2.953 0.000) 2.953 0.555 ( 0.000 0.769 0.000) 0.769 0.572 ( 0.000 -1.296 0.000) 1.296 0.671 ( 0.000 1.105 0.000) 1.105 0.674 ( 0.000 0.523 0.000) 0.523 0.709 ( 0.000 -2.358 0.000) 2.358 0.743 ( 0.000 -0.250 0.000) 0.250 0.775 ( 0.000 1.087 0.000) 1.087 0.798 ( 0.000 1.491 0.000) 1.491 0.845 ( 0.000 1.938 0.000) 1.938 0.928 ( 0.000 0.201 0.000) 0.201 0.929 ( 0.000 2.063 0.000) 2.063 1.031 ( 0.000 -0.336 0.000) 0.336 1.058 ( 0.000 -0.807 0.000) 0.807 1.081 ( 0.000 -0.283 0.000) 0.283 1.118 ( 0.000 -1.132 0.000) 1.132 1.160 ( 0.000 -1.424 0.000) 1.424 1.163 ( 0.000 -1.702 0.000) 1.702 1.209 ( 0.000 1.203 0.000) 1.203 1.212 ( 0.000 1.355 0.000) 1.355 1.218 ( 0.000 1.059 0.000) 1.059 1.302 ( 0.000 -0.425 0.000) 0.425 1.303 ( 0.000 0.164 0.000) 0.164 1.341 ( 0.000 -0.190 0.000) 0.190 1.360 ( 0.000 -0.356 0.000) 0.356 1.384 ( 0.000 -0.307 0.000) 0.307 1.422 ( 0.000 -0.775 0.000) 0.775 1.500 ( 0.000 0.456 0.000) 0.456 1.562 ( 0.000 0.238 0.000) 0.238 1.564 ( 0.000 0.690 0.000) 0.690 1.583 ( 0.000 0.495 0.000) 0.495 1.593 ( 0.000 0.279 0.000) 0.279 1.635 ( 0.000 0.151 0.000) 0.151 1.711 ( 0.000 -0.323 0.000) 0.323 1.731 ( 0.000 0.086 0.000) 0.086 1.786 ( 0.000 -0.361 0.000) 0.361 1.840 ( 0.000 0.365 0.000) 0.365 1.903 ( 0.000 -0.743 0.000) 0.743 1.909 ( 0.000 -0.403 0.000) 0.403 1.929 ( 0.000 -0.562 0.000) 0.562 1.947 ( 0.000 -0.817 0.000) 0.817 1.965 ( 0.000 -0.431 0.000) 0.431 1.976 ( 0.000 -0.499 0.000) 0.499 2.014 ( 0.000 -0.407 0.000) 0.407 2.049 ( 0.000 -1.034 0.000) 1.034 2.091 ( 0.000 0.031 0.000) 0.031 2.107 ( 0.000 0.354 0.000) 0.354 2.115 ( 0.000 -0.233 0.000) 0.233 2.159 ( 0.000 -0.200 0.000) 0.200 2.180 ( 0.000 -0.607 0.000) 0.607 2.288 ( 0.000 -0.316 0.000) 0.316 2.831 ( 0.000 0.017 0.000) 0.017 2.895 ( 0.000 0.355 0.000) 0.355 2.897 ( 0.000 0.172 0.000) 0.172 2.917 ( 0.000 0.091 0.000) 0.091 2.922 ( 0.000 0.209 0.000) 0.209 2.953 ( 0.000 -0.021 0.000) 0.021 3.160 ( 0.000 -0.521 0.000) 0.521 3.190 ( 0.000 -0.126 0.000) 0.126 3.205 ( 0.000 -0.071 0.000) 0.071 3.268 ( 0.000 0.302 0.000) 0.302 3.313 ( 0.000 0.183 0.000) 0.183 3.320 ( 0.000 -0.046 0.000) 0.046 3.885 ( 0.000 -0.932 0.000) 0.932 3.891 ( 0.000 -0.635 0.000) 0.635 3.924 ( 0.000 -0.427 0.000) 0.427 4.046 ( 0.000 -0.118 0.000) 0.118 4.055 ( 0.000 0.618 0.000) 0.618 4.129 ( 0.000 -0.073 0.000) 0.073 5.157 ( 0.000 0.978 0.000) 0.978 5.311 ( 0.000 0.279 0.000) 0.279 5.320 ( 0.000 0.613 0.000) 0.613 5.323 ( 0.000 -0.066 0.000) 0.066 5.610 ( 0.000 -6.423 0.000) 6.423 5.736 ( 0.000 -10.122 0.000) 10.122 6.120 ( 0.000 -0.487 0.000) 0.487 6.331 ( 0.000 -1.923 0.000) 1.923 6.333 ( 0.000 -0.323 0.000) 0.323 6.422 ( 0.000 -2.652 0.000) 2.652 6.434 ( 0.000 -1.415 0.000) 1.415 6.479 ( 0.000 3.882 0.000) 3.882 6.525 ( 0.000 -0.537 0.000) 0.537 6.572 ( 0.000 -0.528 0.000) 0.528 6.592 ( 0.000 6.974 0.000) 6.974 6.672 ( 0.000 -3.636 0.000) 3.636 6.894 ( 0.000 6.523 0.000) 6.523 7.188 ( 0.000 -0.661 0.000) 0.661 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 5.625 5.323 1.770) 7.944 0.270 ( 7.738 6.768 -8.249) 13.181 0.373 ( 7.799 5.456 5.562) 11.024 0.463 ( -2.502 1.469 -5.098) 5.865 0.530 ( -1.385 -0.839 2.043) 2.607 0.602 ( 0.024 0.282 0.642) 0.702 0.647 ( -0.787 0.454 0.293) 0.954 0.674 ( 0.382 0.951 -0.090) 1.029 0.720 ( 0.329 -1.543 0.897) 1.814 0.759 ( 0.746 0.745 -0.038) 1.055 0.782 ( 0.175 1.296 1.679) 2.128 0.810 ( 1.842 0.977 -1.669) 2.671 0.857 ( 1.353 1.844 -0.037) 2.287 0.936 ( 0.483 0.782 0.009) 0.919 0.961 ( 3.117 -1.035 -2.392) 4.063 1.012 ( -2.009 -0.525 2.769) 3.461 1.065 ( -0.006 -0.395 0.565) 0.689 1.071 ( -0.550 0.064 -1.137) 1.265 1.106 ( -1.179 -1.067 -0.105) 1.593 1.139 ( -1.596 -1.403 -0.169) 2.131 1.156 ( -0.981 -0.223 -0.849) 1.317 1.192 ( -0.911 0.345 0.127) 0.983 1.222 ( 1.257 1.005 -1.201) 2.008 1.237 ( 0.960 1.517 2.014) 2.698 1.294 ( -0.254 -0.639 -0.996) 1.210 1.304 ( 0.379 0.300 -0.292) 0.564 1.351 ( 0.317 -0.583 0.276) 0.719 1.358 ( -0.302 -0.114 0.955) 1.008 1.384 ( -0.162 -0.246 -0.028) 0.296 1.413 ( -0.758 -0.450 0.128) 0.891 1.506 ( 0.223 0.399 1.095) 1.186 1.560 ( 0.181 0.070 -0.432) 0.473 1.572 ( 0.563 0.503 -0.072) 0.759 1.586 ( 0.237 -0.131 -0.163) 0.316 1.599 ( 0.623 0.565 -0.078) 0.844 1.637 ( 0.285 0.227 -0.685) 0.776 1.710 ( -0.072 -0.611 -0.175) 0.639 1.731 ( 0.278 -0.216 -0.699) 0.783 1.784 ( -0.547 -0.071 0.848) 1.011 1.837 ( 0.118 0.001 -1.151) 1.157 1.893 ( -0.819 -0.844 -0.098) 1.180 1.906 ( -0.496 -0.548 1.285) 1.483 1.924 ( -0.431 -0.318 -0.011) 0.535 1.942 ( -0.718 -0.577 0.476) 1.037 1.956 ( -0.649 -0.471 -1.006) 1.287 1.967 ( -0.792 -0.486 0.362) 0.997 2.001 ( -0.760 -0.111 0.311) 0.829 2.050 ( -0.179 -0.777 0.698) 1.060 2.095 ( -0.154 -0.042 -0.231) 0.281 2.105 ( -0.444 -0.317 1.149) 1.272 2.112 ( 0.163 0.316 -1.964) 1.996 2.157 ( -0.094 0.052 -0.411) 0.425 2.181 ( 0.053 -0.471 0.010) 0.474 2.287 ( -0.308 -0.338 0.764) 0.891 2.833 ( 0.310 -0.065 -0.328) 0.455 2.895 ( 0.084 0.229 0.162) 0.293 2.901 ( 0.212 0.267 -0.041) 0.343 2.918 ( 0.175 0.058 -0.103) 0.211 2.928 ( 0.372 0.384 0.737) 0.910 2.953 ( 0.073 0.896 -0.471) 1.015 3.156 ( -0.258 -0.338 -0.399) 0.583 3.188 ( -0.377 0.016 0.852) 0.932 3.204 ( 0.150 -0.069 -0.742) 0.761 3.269 ( 0.130 0.264 0.009) 0.295 3.314 ( 0.149 -0.033 -0.688) 0.704 3.322 ( 0.177 -0.073 -0.020) 0.192 3.880 ( -0.413 -0.825 -0.024) 0.923 3.887 ( -0.543 -0.503 0.839) 1.119 3.913 ( -0.626 -0.004 -0.752) 0.978 4.052 ( 0.074 0.391 -0.634) 0.749 4.065 ( 0.603 -0.702 0.454) 1.031 4.131 ( 0.281 -0.104 -0.240) 0.384 5.161 ( 0.169 0.850 0.716) 1.124 5.310 ( 0.494 -0.276 -1.659) 1.752 5.325 ( 0.855 0.711 0.404) 1.183 5.353 ( 0.540 -0.505 2.207) 2.328 5.534 ( -6.080 -4.220 0.817) 7.446 5.625 ( -7.425 -4.698 -1.146) 8.861 6.167 ( 3.996 -0.688 -0.405) 4.075 6.308 ( -1.467 -0.186 2.618) 3.007 6.401 ( 0.747 -2.784 0.322) 2.901 6.415 ( -0.279 -3.224 -1.045) 3.401 6.423 ( 0.316 -1.003 -0.627) 1.224 6.492 ( 0.252 0.302 -0.457) 0.603 6.540 ( 0.677 -0.983 -0.138) 1.201 6.549 ( -0.711 1.100 0.233) 1.330 6.596 ( 0.762 2.041 -0.293) 2.198 6.745 ( 5.451 -2.386 -2.310) 6.383 6.851 ( -3.827 6.194 0.004) 7.281 7.089 ( -5.847 0.494 0.682) 5.907 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 3.990 4.400 1.834) 6.216 0.380 ( 4.155 2.701 -3.282) 5.945 0.412 ( 2.770 2.612 -3.757) 5.349 0.492 ( -1.173 1.818 0.179) 2.171 0.555 ( 4.130 1.131 3.268) 5.386 0.599 ( 0.814 1.111 -1.286) 1.884 0.657 ( 0.959 1.032 0.182) 1.420 0.681 ( 0.308 1.131 -0.712) 1.372 0.723 ( -0.162 0.013 0.949) 0.963 0.765 ( -0.111 1.198 0.794) 1.442 0.796 ( 0.439 1.770 1.412) 2.306 0.846 ( 2.059 0.618 -1.872) 2.850 0.894 ( 2.071 1.560 -0.228) 2.603 0.945 ( 0.482 0.720 0.574) 1.039 0.986 ( -2.000 -0.641 3.124) 3.765 0.999 ( 0.556 -2.073 -1.175) 2.447 1.030 ( -1.531 -0.357 -0.747) 1.740 1.068 ( -0.585 -1.161 -0.350) 1.347 1.092 ( 0.013 0.097 0.811) 0.817 1.112 ( -0.520 -0.550 -1.517) 1.695 1.126 ( -1.294 0.319 -0.685) 1.498 1.173 ( -1.256 0.260 0.690) 1.456 1.240 ( 0.943 0.634 -1.597) 1.960 1.263 ( 0.605 1.317 1.208) 1.887 1.298 ( 1.114 -1.316 -0.669) 1.849 1.319 ( 1.453 0.208 -1.060) 1.810 1.348 ( -0.411 -0.774 0.376) 0.954 1.358 ( -0.721 -0.257 1.593) 1.768 1.373 ( -0.801 0.041 -0.225) 0.833 1.400 ( -0.523 0.328 -0.049) 0.620 1.517 ( 0.406 0.426 1.199) 1.336 1.560 ( -0.180 0.332 -0.272) 0.465 1.583 ( 0.523 0.261 -0.113) 0.595 1.589 ( 0.116 0.487 0.175) 0.530 1.611 ( 0.549 -1.030 -0.109) 1.172 1.639 ( 0.264 0.141 -0.691) 0.753 1.707 ( -0.130 -1.144 -0.187) 1.166 1.734 ( 0.257 -0.609 -0.697) 0.961 1.774 ( -0.650 0.486 0.516) 0.962 1.840 ( 0.709 -0.985 -1.028) 1.590 1.880 ( -0.233 -0.937 0.034) 0.966 1.899 ( -0.892 -1.153 1.435) 2.045 1.917 ( -0.345 0.207 0.329) 0.520 1.922 ( -1.215 -0.544 0.053) 1.332 1.936 ( -0.724 -0.247 -0.983) 1.245 1.956 ( -0.429 -0.410 0.343) 0.686 1.994 ( -0.087 -0.422 0.127) 0.449 2.047 ( -0.363 -0.252 0.561) 0.715 2.087 ( -0.128 0.510 -1.396) 1.492 2.098 ( -0.761 0.175 1.261) 1.483 2.108 ( 0.140 -0.459 -0.561) 0.738 2.151 ( -0.273 0.382 -0.615) 0.773 2.181 ( -0.063 -0.275 0.096) 0.298 2.282 ( -0.559 -0.313 0.757) 0.992 2.838 ( 0.329 -0.212 -0.231) 0.455 2.899 ( 0.131 0.205 -0.074) 0.254 2.905 ( 0.232 0.356 0.333) 0.540 2.923 ( 0.357 0.115 -0.210) 0.430 2.939 ( 0.297 0.574 0.955) 1.153 2.950 ( -0.061 1.045 -0.643) 1.229 3.148 ( -0.266 -0.049 -0.456) 0.531 3.187 ( -0.161 -0.086 0.994) 1.010 3.204 ( 0.204 -0.174 -0.736) 0.783 3.272 ( 0.135 0.087 0.039) 0.165 3.312 ( -0.018 -0.106 -0.563) 0.573 3.326 ( 0.188 -0.316 -0.098) 0.380 3.872 ( -0.386 -0.692 0.149) 0.806 3.880 ( -0.511 -0.315 0.893) 1.076 3.897 ( -0.439 0.134 -0.997) 1.097 4.050 ( -0.170 0.302 0.342) 0.487 4.071 ( 0.174 -0.475 -0.513) 0.721 4.137 ( 0.331 -0.344 -0.155) 0.502 5.168 ( 0.181 0.446 0.358) 0.600 5.317 ( 0.838 -0.006 -0.743) 1.120 5.345 ( 0.580 0.955 0.636) 1.286 5.356 ( -0.565 0.290 0.513) 0.816 5.438 ( -3.549 -2.285 1.122) 4.367 5.489 ( -4.996 -2.736 -1.177) 5.817 6.232 ( 2.101 -0.685 0.301) 2.231 6.281 ( -1.650 -0.846 0.505) 1.922 6.391 ( -0.621 -2.055 -0.376) 2.179 6.410 ( 0.126 -1.578 0.981) 1.863 6.435 ( 0.326 -1.647 -1.116) 2.016 6.480 ( -0.880 0.499 0.072) 1.014 6.518 ( -1.411 -0.715 -2.175) 2.689 6.542 ( -0.779 2.864 1.250) 3.221 6.618 ( 0.580 2.396 -0.359) 2.491 6.766 ( -2.973 2.757 1.624) 4.367 6.841 ( 3.610 -4.374 -1.369) 5.835 7.018 ( -1.957 -3.969 0.553) 4.460 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( -0.000 2.786 0.000) 2.786 0.426 ( 0.000 4.888 0.000) 4.888 0.462 ( -0.000 3.371 -0.000) 3.371 0.477 ( 0.000 2.107 0.000) 2.107 0.589 ( 0.000 -1.481 0.000) 1.481 0.608 ( 0.000 0.540 0.000) 0.540 0.674 ( 0.000 0.962 -0.000) 0.962 0.680 ( 0.000 1.471 0.000) 1.471 0.731 ( 0.000 1.000 0.000) 1.000 0.766 ( 0.000 1.065 -0.000) 1.065 0.807 ( -0.000 2.088 0.000) 2.088 0.858 ( 0.000 1.291 0.000) 1.291 0.925 ( 0.000 1.062 -0.000) 1.062 0.954 ( 0.000 0.754 -0.000) 0.754 0.958 ( 0.000 1.240 0.000) 1.240 0.993 ( 0.000 -2.190 0.000) 2.190 1.020 ( 0.000 -1.214 -0.000) 1.214 1.063 ( 0.000 -2.193 -0.000) 2.193 1.095 ( -0.000 0.428 -0.000) 0.428 1.099 ( 0.000 0.798 0.000) 0.798 1.112 ( 0.000 -0.277 0.000) 0.277 1.160 ( 0.000 0.064 -0.000) 0.064 1.245 ( -0.000 -0.114 0.000) 0.114 1.271 ( 0.000 1.196 0.000) 1.196 1.312 ( 0.000 -1.680 0.000) 1.680 1.339 ( -0.000 -0.220 0.000) 0.220 1.346 ( -0.000 -1.086 0.000) 1.086 1.347 ( 0.000 0.143 -0.000) 0.143 1.361 ( 0.000 0.432 -0.000) 0.432 1.394 ( 0.000 0.815 0.000) 0.815 1.528 ( 0.000 0.795 -0.000) 0.795 1.553 ( 0.000 0.385 0.000) 0.385 1.588 ( 0.000 0.470 0.000) 0.470 1.591 ( 0.000 0.557 -0.000) 0.557 1.617 ( -0.000 -1.943 0.000) 1.943 1.641 ( 0.000 -0.010 -0.000) 0.010 1.704 ( 0.000 -1.364 0.000) 1.364 1.734 ( 0.000 -0.664 -0.000) 0.664 1.768 ( -0.000 0.871 0.000) 0.871 1.847 ( -0.000 -1.725 0.000) 1.725 1.883 ( -0.000 -1.170 0.000) 1.170 1.894 ( 0.000 -1.425 -0.000) 1.425 1.899 ( 0.000 -0.653 0.000) 0.653 1.918 ( -0.000 0.514 -0.000) 0.514 1.924 ( 0.000 0.010 -0.000) 0.010 1.953 ( 0.000 -0.331 0.000) 0.331 1.994 ( 0.000 -0.649 0.000) 0.649 2.044 ( 0.000 0.021 -0.000) 0.021 2.082 ( 0.000 0.718 -0.000) 0.718 2.093 ( 0.000 0.417 0.000) 0.417 2.109 ( 0.000 -0.693 0.000) 0.693 2.145 ( 0.000 0.369 0.000) 0.369 2.181 ( 0.000 -0.196 0.000) 0.196 2.277 ( 0.000 -0.252 0.000) 0.252 2.842 ( 0.000 -0.283 -0.000) 0.283 2.900 ( 0.000 0.104 0.000) 0.104 2.910 ( 0.000 0.504 0.000) 0.504 2.926 ( 0.000 0.212 -0.000) 0.212 2.946 ( 0.000 0.879 0.000) 0.879 2.946 ( 0.000 0.589 -0.000) 0.589 3.144 ( 0.000 0.065 0.000) 0.065 3.188 ( 0.000 -0.263 0.000) 0.263 3.204 ( 0.000 -0.186 -0.000) 0.186 3.273 ( 0.000 0.005 -0.000) 0.005 3.310 ( 0.000 -0.217 0.000) 0.217 3.328 ( -0.000 -0.412 0.000) 0.412 3.868 ( 0.000 -0.658 0.000) 0.658 3.877 ( 0.000 -0.290 0.000) 0.290 3.890 ( 0.000 0.292 -0.000) 0.292 4.049 ( 0.000 0.203 -0.000) 0.203 4.071 ( -0.000 -0.365 0.000) 0.365 4.140 ( 0.000 -0.454 0.000) 0.454 5.170 ( 0.000 0.173 0.000) 0.173 5.335 ( -0.000 0.417 0.000) 0.417 5.337 ( 0.000 -0.180 -0.000) 0.180 5.355 ( 0.000 1.344 -0.000) 1.344 5.409 ( 0.000 -1.826 0.000) 1.826 5.435 ( 0.000 -1.707 0.000) 1.707 6.247 ( 0.000 -0.564 0.000) 0.564 6.269 ( 0.000 -1.071 0.000) 1.071 6.384 ( 0.000 -1.732 -0.000) 1.732 6.420 ( 0.000 -0.783 0.000) 0.783 6.429 ( 0.000 -2.125 -0.000) 2.125 6.470 ( 0.000 0.759 0.000) 0.759 6.492 ( 0.000 -0.576 -0.000) 0.576 6.534 ( 0.000 4.117 0.000) 4.117 6.617 ( 0.000 4.212 0.000) 4.212 6.743 ( 0.000 -0.914 0.000) 0.914 6.878 ( 0.000 -5.351 0.000) 5.351 7.002 ( 0.000 -5.387 -0.000) 5.387 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 0.000 7.433 0.000) 7.433 0.354 ( 0.000 3.626 0.000) 3.626 0.429 ( 0.000 4.668 0.000) 4.668 0.500 ( 0.000 2.167 0.000) 2.167 0.571 ( 0.000 0.604 0.000) 0.604 0.586 ( 0.000 3.814 0.000) 3.814 0.648 ( 0.000 -2.541 0.000) 2.541 0.684 ( 0.000 -0.317 0.000) 0.317 0.691 ( 0.000 0.654 0.000) 0.654 0.735 ( 0.000 -0.411 0.000) 0.411 0.787 ( 0.000 -0.403 0.000) 0.403 0.806 ( 0.000 -1.131 0.000) 1.131 0.886 ( 0.000 2.010 0.000) 2.010 0.942 ( 0.000 -0.609 0.000) 0.609 0.943 ( 0.000 1.387 0.000) 1.387 1.016 ( 0.000 -1.180 0.000) 1.180 1.054 ( 0.000 0.286 0.000) 0.286 1.082 ( 0.000 0.294 0.000) 0.294 1.105 ( 0.000 -0.122 0.000) 0.122 1.129 ( 0.000 -1.441 0.000) 1.441 1.131 ( 0.000 -1.311 0.000) 1.311 1.229 ( 0.000 0.535 0.000) 0.535 1.238 ( 0.000 0.957 0.000) 0.957 1.239 ( 0.000 1.205 0.000) 1.205 1.292 ( 0.000 -0.501 0.000) 0.501 1.304 ( 0.000 0.002 0.000) 0.002 1.341 ( 0.000 0.205 0.000) 0.205 1.354 ( 0.000 -0.242 0.000) 0.242 1.376 ( 0.000 -0.322 0.000) 0.322 1.402 ( 0.000 -1.016 0.000) 1.016 1.510 ( 0.000 0.448 0.000) 0.448 1.564 ( 0.000 -0.023 0.000) 0.023 1.582 ( 0.000 0.999 0.000) 0.999 1.589 ( 0.000 0.103 0.000) 0.103 1.598 ( 0.000 0.230 0.000) 0.230 1.640 ( 0.000 0.333 0.000) 0.333 1.703 ( 0.000 -0.479 0.000) 0.479 1.733 ( 0.000 0.065 0.000) 0.065 1.788 ( 0.000 0.356 0.000) 0.356 1.847 ( 0.000 0.403 0.000) 0.403 1.885 ( 0.000 -0.894 0.000) 0.894 1.902 ( 0.000 -0.205 0.000) 0.205 1.918 ( 0.000 -0.435 0.000) 0.435 1.927 ( 0.000 -0.985 0.000) 0.985 1.955 ( 0.000 -0.469 0.000) 0.469 1.967 ( 0.000 -0.357 0.000) 0.357 2.009 ( 0.000 -0.059 0.000) 0.059 2.032 ( 0.000 -0.593 0.000) 0.593 2.086 ( 0.000 -0.404 0.000) 0.404 2.105 ( 0.000 -0.674 0.000) 0.674 2.114 ( 0.000 0.218 0.000) 0.218 2.156 ( 0.000 -0.096 0.000) 0.096 2.168 ( 0.000 -0.539 0.000) 0.539 2.280 ( 0.000 -0.373 0.000) 0.373 2.833 ( 0.000 0.197 0.000) 0.197 2.901 ( 0.000 0.151 0.000) 0.151 2.903 ( 0.000 0.327 0.000) 0.327 2.919 ( 0.000 0.088 0.000) 0.088 2.926 ( 0.000 0.218 0.000) 0.218 2.955 ( 0.000 0.138 0.000) 0.138 3.148 ( 0.000 -0.564 0.000) 0.564 3.191 ( 0.000 0.174 0.000) 0.174 3.206 ( 0.000 0.113 0.000) 0.113 3.275 ( 0.000 0.436 0.000) 0.436 3.316 ( 0.000 0.063 0.000) 0.063 3.317 ( 0.000 -0.193 0.000) 0.193 3.866 ( 0.000 -0.781 0.000) 0.781 3.877 ( 0.000 -0.589 0.000) 0.589 3.916 ( 0.000 -0.368 0.000) 0.368 4.043 ( 0.000 -0.149 0.000) 0.149 4.065 ( 0.000 0.317 0.000) 0.317 4.129 ( 0.000 0.034 0.000) 0.034 5.178 ( 0.000 0.905 0.000) 0.905 5.318 ( 0.000 0.565 0.000) 0.565 5.331 ( 0.000 1.083 0.000) 1.083 5.337 ( 0.000 0.816 0.000) 0.816 5.488 ( 0.000 -5.023 0.000) 5.023 5.548 ( 0.000 -7.932 0.000) 7.932 6.122 ( 0.000 0.284 0.000) 0.284 6.284 ( 0.000 -2.299 0.000) 2.299 6.309 ( 0.000 -1.389 0.000) 1.389 6.376 ( 0.000 -1.759 0.000) 1.759 6.406 ( 0.000 -1.186 0.000) 1.186 6.519 ( 0.000 -0.667 0.000) 0.667 6.524 ( 0.000 1.106 0.000) 1.106 6.545 ( 0.000 -1.331 0.000) 1.331 6.604 ( 0.000 -2.682 0.000) 2.682 6.738 ( 0.000 6.197 0.000) 6.197 7.013 ( 0.000 4.673 0.000) 4.673 7.171 ( 0.000 -0.964 0.000) 0.964 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 2.821 5.650 1.489) 6.488 0.395 ( 4.025 4.195 -3.042) 6.561 0.433 ( 2.471 1.744 -3.261) 4.448 0.544 ( -0.027 3.344 -0.400) 3.368 0.557 ( 2.737 4.305 2.271) 5.584 0.602 ( -0.131 0.623 0.863) 1.072 0.651 ( -0.280 -0.804 1.758) 1.953 0.689 ( 0.606 0.480 2.644) 2.754 0.699 ( 1.261 0.179 -1.697) 2.121 0.761 ( 2.535 -0.438 -2.522) 3.603 0.793 ( 0.537 -0.852 0.366) 1.071 0.822 ( 1.688 -0.283 -0.866) 1.918 0.897 ( 0.898 1.957 0.535) 2.218 0.935 ( 0.555 0.195 -1.242) 1.374 0.962 ( 1.269 0.428 -0.875) 1.599 0.994 ( -2.281 -1.166 2.329) 3.462 1.060 ( -0.342 0.080 0.386) 0.522 1.076 ( 0.024 0.038 -0.015) 0.047 1.090 ( -1.579 -0.470 0.470) 1.713 1.118 ( -1.204 -0.735 0.652) 1.554 1.138 ( 0.326 -1.243 0.097) 1.289 1.198 ( -1.842 0.315 -1.455) 2.368 1.248 ( 1.419 1.141 -1.698) 2.490 1.260 ( 1.032 0.527 0.659) 1.333 1.282 ( -0.702 -0.342 0.137) 0.793 1.308 ( 0.408 0.080 -0.378) 0.562 1.341 ( -0.323 -0.265 -0.244) 0.484 1.351 ( -0.241 -0.526 0.507) 0.769 1.378 ( 0.098 -0.241 -0.040) 0.263 1.405 ( 0.181 -0.171 0.798) 0.836 1.517 ( 0.336 0.674 1.030) 1.276 1.560 ( -0.046 -0.151 -0.236) 0.284 1.578 ( -0.396 0.184 0.077) 0.443 1.591 ( 0.485 0.539 0.106) 0.733 1.608 ( 0.386 0.209 -0.258) 0.509 1.644 ( 0.426 0.354 -0.754) 0.936 1.696 ( -0.590 -0.596 0.036) 0.840 1.726 ( -0.317 -0.284 -0.876) 0.974 1.786 ( -0.565 0.241 1.569) 1.685 1.839 ( -0.613 0.242 -0.618) 0.904 1.871 ( -0.954 -1.133 0.245) 1.501 1.891 ( -1.177 -0.714 0.897) 1.643 1.920 ( 0.022 -0.173 0.357) 0.398 1.930 ( 0.056 -0.513 -0.280) 0.587 1.947 ( -0.598 -0.271 -1.317) 1.471 1.956 ( -0.695 -0.616 -0.384) 1.005 2.000 ( -0.595 0.180 -0.367) 0.722 2.036 ( 0.074 -0.482 1.004) 1.116 2.091 ( -0.423 -0.346 2.790) 2.843 2.095 ( -0.299 -0.560 -0.646) 0.906 2.117 ( 0.252 0.168 -1.939) 1.963 2.155 ( 0.018 -0.309 -0.430) 0.530 2.171 ( 0.329 -0.372 0.120) 0.511 2.278 ( -0.224 -0.450 0.179) 0.534 2.834 ( 0.185 0.174 -0.213) 0.332 2.901 ( 0.084 0.186 -0.073) 0.217 2.906 ( 0.167 0.293 0.361) 0.494 2.922 ( 0.364 0.293 -0.340) 0.578 2.933 ( 0.453 0.144 0.797) 0.928 2.961 ( 0.576 0.133 -0.470) 0.755 3.148 ( -0.023 -0.432 -0.074) 0.439 3.189 ( -0.114 0.120 -0.281) 0.326 3.204 ( -0.199 0.070 0.111) 0.238 3.275 ( -0.041 0.359 0.064) 0.367 3.312 ( -0.065 -0.213 -0.543) 0.587 3.320 ( -0.013 -0.148 0.097) 0.177 3.863 ( -0.223 -0.737 -0.220) 0.801 3.876 ( -0.268 -0.500 0.523) 0.771 3.910 ( -0.413 -0.171 -0.432) 0.622 4.050 ( 0.883 -0.327 -1.673) 1.920 4.063 ( -0.611 0.194 1.863) 1.970 4.129 ( 0.087 -0.069 -0.283) 0.304 5.179 ( -0.195 0.741 0.962) 1.230 5.319 ( 0.269 1.121 -0.776) 1.390 5.339 ( 0.834 0.718 0.724) 1.317 5.359 ( 1.153 0.861 0.817) 1.655 5.441 ( -3.755 -4.304 0.840) 5.774 5.506 ( -3.445 -6.013 -1.894) 7.184 6.155 ( 2.840 -0.586 -0.568) 2.955 6.286 ( -1.655 -1.426 3.724) 4.317 6.327 ( 2.329 -3.024 -3.178) 4.967 6.370 ( -0.531 -1.263 0.289) 1.400 6.405 ( 0.545 -1.009 -0.766) 1.379 6.511 ( -0.286 0.100 -0.509) 0.592 6.535 ( -0.829 -1.111 0.276) 1.414 6.541 ( 1.242 0.150 1.829) 2.216 6.626 ( 1.358 -0.608 0.006) 1.488 6.732 ( 0.547 2.135 -2.522) 3.350 6.957 ( -5.474 4.171 0.538) 6.903 7.088 ( -7.327 -0.417 0.655) 7.368 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 4.450 3.046 2.006) 5.754 0.446 ( 1.761 3.370 -0.132) 3.804 0.490 ( 4.003 4.256 -2.600) 6.395 0.553 ( 1.066 4.410 -2.492) 5.176 0.586 ( -0.322 1.537 -0.859) 1.789 0.613 ( 1.158 0.102 0.360) 1.217 0.673 ( 1.013 0.260 2.037) 2.289 0.704 ( 0.300 0.994 0.362) 1.100 0.726 ( 1.192 0.138 0.224) 1.221 0.789 ( 0.397 0.960 0.493) 1.150 0.814 ( 1.464 -0.347 0.347) 1.544 0.860 ( 2.494 0.561 -1.691) 3.065 0.922 ( 1.333 0.973 0.375) 1.693 0.953 ( 1.105 0.389 -0.408) 1.240 0.968 ( -0.433 -1.135 1.432) 1.878 0.977 ( -0.016 0.420 0.182) 0.458 1.029 ( -1.887 0.020 -0.648) 1.995 1.053 ( -1.816 -0.148 0.390) 1.864 1.093 ( 0.140 -0.207 1.870) 1.887 1.097 ( -0.390 -0.839 -0.635) 1.122 1.131 ( -0.938 0.218 -0.924) 1.334 1.162 ( -0.982 -1.021 -0.097) 1.420 1.256 ( 0.034 0.524 -2.034) 2.101 1.271 ( 0.355 -0.557 -0.263) 0.711 1.286 ( 0.312 0.532 1.073) 1.238 1.320 ( 0.949 -0.441 -0.984) 1.436 1.330 ( -0.223 -0.480 -0.230) 0.578 1.348 ( -0.455 -0.680 0.841) 1.173 1.377 ( -0.228 0.187 -0.156) 0.333 1.414 ( 0.141 0.958 0.912) 1.330 1.532 ( 0.655 0.938 1.284) 1.720 1.565 ( 0.481 -0.364 -0.015) 0.603 1.574 ( -0.165 -0.332 0.231) 0.437 1.596 ( -0.024 0.171 -0.273) 0.323 1.607 ( -0.302 0.196 -0.369) 0.516 1.647 ( 0.391 0.683 -0.961) 1.242 1.685 ( -0.637 -0.895 0.275) 1.133 1.717 ( -0.020 -0.909 -0.947) 1.313 1.783 ( -0.392 0.422 1.449) 1.559 1.823 ( -0.550 -0.564 -0.473) 0.919 1.857 ( -0.400 -1.370 -0.312) 1.461 1.871 ( -1.195 -1.374 1.121) 2.138 1.913 ( -1.410 0.052 0.238) 1.431 1.923 ( -0.044 -0.022 -0.474) 0.476 1.928 ( -0.322 -0.437 -0.905) 1.056 1.947 ( -0.119 -0.456 -0.133) 0.490 1.989 ( -0.356 0.168 -0.042) 0.396 2.041 ( 0.008 -0.306 0.548) 0.628 2.091 ( -0.430 -0.720 1.866) 2.046 2.095 ( -0.172 0.253 1.034) 1.079 2.107 ( -0.037 0.210 -2.365) 2.375 2.150 ( -0.255 -0.559 -0.887) 1.079 2.179 ( 0.249 0.081 0.268) 0.375 2.273 ( -0.326 -0.448 0.182) 0.583 2.838 ( 0.226 0.126 -0.191) 0.322 2.901 ( -0.067 -0.065 -0.257) 0.274 2.913 ( 0.307 0.429 0.724) 0.896 2.928 ( 0.405 0.332 -0.509) 0.730 2.947 ( 0.392 0.169 1.048) 1.132 2.965 ( 0.098 0.412 -0.755) 0.866 3.147 ( -0.050 -0.119 -0.143) 0.193 3.185 ( -0.155 -0.078 -0.141) 0.224 3.201 ( -0.163 -0.154 0.083) 0.239 3.275 ( -0.034 0.201 0.077) 0.218 3.308 ( -0.128 -0.310 -0.436) 0.550 3.318 ( -0.130 -0.413 0.014) 0.433 3.858 ( -0.200 -0.637 -0.175) 0.691 3.873 ( -0.274 -0.342 0.470) 0.643 3.900 ( -0.340 0.106 -0.430) 0.558 4.053 ( 0.202 0.002 -1.367) 1.382 4.062 ( -0.282 -0.317 1.496) 1.555 4.130 ( 0.120 -0.298 -0.242) 0.402 5.178 ( -0.293 0.482 0.703) 0.901 5.317 ( -0.689 -0.596 0.728) 1.166 5.345 ( -0.842 -0.339 -0.633) 1.106 5.378 ( 0.689 1.143 -0.726) 1.519 5.400 ( -0.417 -0.816 1.111) 1.440 5.430 ( -2.423 -2.741 -0.764) 3.737 6.199 ( 1.325 -2.652 -0.055) 2.965 6.254 ( -2.311 -1.072 1.174) 2.805 6.343 ( 0.640 -2.735 -1.725) 3.296 6.376 ( 1.110 -0.181 0.746) 1.349 6.420 ( 0.823 -0.424 -0.507) 1.056 6.495 ( -0.667 -1.139 -2.386) 2.727 6.521 ( -0.538 2.673 1.451) 3.089 6.585 ( 0.943 0.693 3.352) 3.551 6.656 ( 2.425 1.093 -1.013) 2.846 6.742 ( 1.367 -4.149 -2.819) 5.199 6.828 ( -7.003 2.923 0.730) 7.623 6.947 ( -6.212 -2.812 1.110) 6.908 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 5.239 0.000) 5.239 0.509 ( -0.000 1.014 0.000) 1.014 0.531 ( -0.000 5.166 -0.000) 5.166 0.541 ( 0.000 3.872 0.000) 3.872 0.576 ( 0.000 0.265 -0.000) 0.265 0.627 ( 0.000 0.675 0.000) 0.675 0.689 ( 0.000 0.765 0.000) 0.765 0.707 ( 0.000 1.042 -0.000) 1.042 0.740 ( 0.000 -0.242 0.000) 0.242 0.789 ( -0.000 0.874 -0.000) 0.874 0.837 ( 0.000 0.336 0.000) 0.336 0.881 ( 0.000 0.624 0.000) 0.624 0.946 ( 0.000 0.817 -0.000) 0.817 0.951 ( 0.000 -0.765 0.000) 0.765 0.978 ( 0.000 -0.008 -0.000) 0.008 0.983 ( 0.000 1.211 0.000) 1.211 1.000 ( 0.000 -0.449 -0.000) 0.449 1.032 ( 0.000 0.106 0.000) 0.106 1.094 ( 0.000 -0.628 -0.000) 0.628 1.098 ( -0.000 -1.027 0.000) 1.027 1.115 ( 0.000 0.628 -0.000) 0.628 1.153 ( -0.000 -0.972 0.000) 0.972 1.245 ( 0.000 0.187 0.000) 0.187 1.281 ( 0.000 -0.290 0.000) 0.290 1.286 ( -0.000 -0.454 0.000) 0.454 1.321 ( 0.000 -0.795 -0.000) 0.795 1.339 ( -0.000 -0.118 0.000) 0.118 1.343 ( 0.000 -0.482 -0.000) 0.482 1.373 ( 0.000 0.582 -0.000) 0.582 1.417 ( 0.000 1.316 0.000) 1.316 1.548 ( 0.000 1.010 0.000) 1.010 1.566 ( -0.000 0.829 0.000) 0.829 1.575 ( 0.000 -1.711 0.000) 1.711 1.593 ( -0.000 -0.092 -0.000) 0.092 1.600 ( 0.000 0.012 -0.000) 0.012 1.650 ( 0.000 0.975 -0.000) 0.975 1.677 ( 0.000 -1.123 0.000) 1.123 1.716 ( 0.000 -1.037 0.000) 1.037 1.784 ( 0.000 0.568 0.000) 0.568 1.816 ( 0.000 -1.088 0.000) 1.088 1.856 ( -0.000 -2.094 0.000) 2.094 1.857 ( 0.000 -1.216 -0.000) 1.216 1.895 ( 0.000 0.128 0.000) 0.128 1.917 ( 0.000 -0.582 -0.000) 0.582 1.928 ( 0.000 0.418 -0.000) 0.418 1.945 ( 0.000 -0.343 0.000) 0.343 1.985 ( -0.000 -0.098 0.000) 0.098 2.042 ( 0.000 -0.203 -0.000) 0.203 2.093 ( 0.000 -0.732 -0.000) 0.732 2.096 ( 0.000 0.612 -0.000) 0.612 2.099 ( -0.000 0.120 0.000) 0.120 2.143 ( 0.000 -0.626 0.000) 0.626 2.182 ( 0.000 0.327 0.000) 0.327 2.270 ( 0.000 -0.379 0.000) 0.379 2.840 ( 0.000 0.097 0.000) 0.097 2.899 ( 0.000 -0.159 0.000) 0.159 2.920 ( 0.000 0.403 -0.000) 0.403 2.931 ( 0.000 0.151 0.000) 0.151 2.955 ( 0.000 0.284 0.000) 0.284 2.962 ( 0.000 0.597 -0.000) 0.597 3.146 ( 0.000 0.058 0.000) 0.058 3.183 ( 0.000 -0.240 0.000) 0.240 3.199 ( 0.000 -0.296 -0.000) 0.296 3.275 ( 0.000 0.124 0.000) 0.124 3.305 ( 0.000 -0.312 0.000) 0.312 3.317 ( -0.000 -0.591 0.000) 0.591 3.855 ( 0.000 -0.582 0.000) 0.582 3.871 ( 0.000 -0.282 -0.000) 0.282 3.895 ( 0.000 0.235 0.000) 0.235 4.051 ( 0.000 0.029 -0.000) 0.029 4.063 ( -0.000 -0.368 0.000) 0.368 4.130 ( 0.000 -0.419 0.000) 0.419 5.176 ( 0.000 0.383 0.000) 0.383 5.310 ( 0.000 -2.707 0.000) 2.707 5.324 ( 0.000 -1.043 0.000) 1.043 5.382 ( -0.000 1.586 0.000) 1.586 5.405 ( 0.000 0.864 0.000) 0.864 5.411 ( 0.000 -0.395 -0.000) 0.395 6.209 ( 0.000 -3.775 0.000) 3.775 6.230 ( 0.000 -1.193 0.000) 1.193 6.348 ( 0.000 -2.326 -0.000) 2.326 6.400 ( 0.000 0.055 -0.000) 0.055 6.421 ( 0.000 0.485 0.000) 0.485 6.481 ( 0.000 -0.205 0.000) 0.205 6.519 ( 0.000 3.563 -0.000) 3.563 6.602 ( 0.000 1.941 0.000) 1.941 6.703 ( 0.000 3.961 0.000) 3.961 6.729 ( -0.000 -0.178 0.000) 0.178 6.749 ( -0.000 -6.459 0.000) 6.459 6.886 ( 0.000 -5.704 -0.000) 5.704 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 0.000 0.000) 0.000 0.407 ( 0.000 0.000 0.000) 0.000 0.460 ( 0.000 0.000 0.000) 0.000 0.524 ( 0.000 -0.000 0.000) 0.000 0.598 ( 0.000 0.000 0.000) 0.000 0.603 ( 0.000 -0.000 0.000) 0.000 0.673 ( 0.000 0.000 0.000) 0.000 0.682 ( 0.000 -0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 0.733 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 -0.000 0.000) 0.000 0.775 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 -0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 -0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 6.125 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.293 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 6.579 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.159 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 3.065 -0.000 1.001) 3.225 0.434 ( -0.575 0.000 -0.007) 0.575 0.452 ( 4.095 -0.000 0.245) 4.102 0.565 ( 2.078 0.000 0.702) 2.194 0.609 ( -0.203 0.000 1.981) 1.991 0.620 ( 2.066 -0.000 0.129) 2.070 0.659 ( 0.209 -0.000 -5.609) 5.613 0.690 ( 1.668 0.000 -4.034) 4.365 0.701 ( 0.523 0.000 3.232) 3.274 0.758 ( 2.255 0.000 0.694) 2.359 0.771 ( 1.085 0.000 -0.674) 1.277 0.809 ( 2.585 0.000 -0.379) 2.613 0.927 ( 0.386 0.000 0.742) 0.836 0.932 ( 1.218 -0.000 0.613) 1.364 0.972 ( -2.238 0.000 1.341) 2.609 0.976 ( 1.020 0.000 -1.218) 1.589 1.066 ( -1.535 -0.000 -1.152) 1.919 1.068 ( 0.627 0.000 1.411) 1.544 1.087 ( -2.151 0.000 1.749) 2.772 1.112 ( -0.956 0.000 0.237) 0.985 1.123 ( 0.801 0.000 0.888) 1.196 1.201 ( -2.170 0.000 -1.719) 2.768 1.258 ( 0.687 -0.000 -2.038) 2.150 1.262 ( 0.885 0.000 -0.477) 1.005 1.282 ( -0.007 0.000 1.475) 1.475 1.308 ( 0.221 0.000 -0.486) 0.534 1.340 ( -0.883 -0.000 -0.337) 0.945 1.345 ( -0.048 0.000 -0.325) 0.328 1.376 ( 0.261 0.000 -0.283) 0.385 1.405 ( 0.799 0.000 1.499) 1.698 1.526 ( 0.756 0.000 0.957) 1.220 1.557 ( -0.486 0.000 0.116) 0.499 1.580 ( -0.515 0.000 0.263) 0.578 1.597 ( 0.217 0.000 0.007) 0.217 1.610 ( 0.527 0.000 -0.530) 0.747 1.648 ( 0.519 0.000 -0.806) 0.959 1.690 ( -0.811 -0.000 0.791) 1.133 1.723 ( -0.698 0.000 -1.048) 1.259 1.789 ( -0.558 0.000 1.611) 1.705 1.843 ( -0.851 0.000 -1.070) 1.367 1.857 ( -1.284 0.000 0.861) 1.546 1.884 ( -1.540 0.000 0.745) 1.710 1.918 ( 0.211 0.000 0.113) 0.239 1.924 ( 0.554 0.000 -0.481) 0.734 1.944 ( -0.411 0.000 -0.655) 0.774 1.950 ( -1.125 0.000 -1.069) 1.552 2.004 ( -0.174 0.000 -0.757) 0.776 2.032 ( 0.057 0.000 1.274) 1.275 2.086 ( -1.005 -0.000 4.441) 4.554 2.088 ( 0.428 0.000 -2.144) 2.187 2.119 ( 0.278 0.000 -1.626) 1.650 2.150 ( -0.232 0.000 -0.695) 0.733 2.168 ( 0.448 0.000 0.451) 0.636 2.273 ( -0.188 0.000 -0.191) 0.268 2.837 ( 0.176 0.000 -0.216) 0.278 2.902 ( 0.005 0.000 -0.221) 0.221 2.910 ( 0.195 0.000 0.721) 0.747 2.925 ( 0.571 0.000 -0.512) 0.766 2.934 ( 0.377 -0.000 0.722) 0.815 2.962 ( 0.560 0.000 -0.431) 0.707 3.143 ( 0.080 0.000 0.041) 0.090 3.191 ( -0.067 0.000 -0.859) 0.861 3.205 ( -0.381 0.000 0.585) 0.698 3.280 ( -0.139 0.000 0.153) 0.207 3.309 ( -0.204 0.000 -0.456) 0.499 3.318 ( -0.119 -0.000 0.134) 0.179 3.855 ( -0.173 0.000 -0.287) 0.336 3.871 ( -0.147 0.000 0.375) 0.403 3.908 ( -0.284 0.000 -0.285) 0.403 4.047 ( 0.677 0.000 -1.108) 1.299 4.065 ( -0.612 0.000 1.368) 1.498 4.128 ( -0.023 0.000 -0.265) 0.266 5.186 ( -0.334 0.000 0.920) 0.979 5.338 ( 0.243 -0.000 0.625) 0.670 5.356 ( 1.265 0.000 -0.541) 1.376 5.374 ( 1.071 0.000 1.982) 2.253 5.388 ( -2.956 -0.000 -0.051) 2.956 5.430 ( -2.212 -0.000 -2.519) 3.352 6.147 ( 1.666 0.000 -0.214) 1.680 6.269 ( -0.930 0.000 3.939) 4.048 6.297 ( 1.537 0.000 -3.853) 4.149 6.366 ( 0.968 0.000 0.187) 0.986 6.388 ( 0.090 0.000 -1.193) 1.197 6.505 ( -1.052 0.000 -1.121) 1.537 6.515 ( 1.003 0.000 1.663) 1.942 6.549 ( 0.347 0.000 2.003) 2.033 6.612 ( 2.484 0.000 -0.429) 2.521 6.766 ( -2.577 0.000 -2.422) 3.536 7.001 ( -5.911 0.000 0.796) 5.965 7.082 ( -7.363 0.000 0.579) 7.386 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 2.685 0.000 1.822) 3.245 0.493 ( 3.386 0.000 0.935) 3.512 0.540 ( 4.061 -0.000 -0.099) 4.062 0.588 ( 0.238 0.000 -0.578) 0.625 0.613 ( -0.099 0.000 1.810) 1.812 0.632 ( -0.461 0.000 -4.952) 4.974 0.670 ( 2.451 0.000 0.383) 2.480 0.706 ( 1.580 0.000 -3.345) 3.700 0.724 ( 0.211 0.000 2.537) 2.545 0.801 ( 2.048 -0.053 -0.537) 2.117 0.801 ( 0.698 0.053 0.925) 1.160 0.865 ( 2.910 0.000 -1.066) 3.099 0.937 ( -0.738 -0.000 1.500) 1.672 0.941 ( 0.505 0.000 0.527) 0.730 0.973 ( 1.867 -0.000 0.277) 1.887 0.984 ( -0.130 0.000 -0.684) 0.696 1.027 ( -1.773 0.000 -0.941) 2.007 1.055 ( -0.521 -0.000 -0.306) 0.605 1.087 ( -1.481 0.000 0.536) 1.575 1.087 ( -0.315 -0.000 2.535) 2.554 1.134 ( -0.222 0.000 0.616) 0.655 1.150 ( -1.667 -0.000 -1.688) 2.372 1.258 ( 0.775 0.000 -0.961) 1.234 1.265 ( -0.518 0.000 -0.986) 1.113 1.296 ( -0.483 -0.000 1.444) 1.523 1.310 ( 0.535 0.000 -0.780) 0.946 1.328 ( 0.393 -0.000 -0.215) 0.448 1.339 ( -0.346 0.000 0.103) 0.361 1.378 ( 0.211 0.000 -0.493) 0.537 1.425 ( 0.455 0.000 1.204) 1.287 1.547 ( 0.767 0.000 1.508) 1.692 1.552 ( -0.125 0.000 0.337) 0.360 1.575 ( -0.038 0.000 0.196) 0.199 1.597 ( -0.229 0.000 -0.465) 0.519 1.608 ( -0.334 0.000 -0.724) 0.797 1.656 ( 0.773 0.000 -1.347) 1.554 1.677 ( -0.927 0.000 1.148) 1.475 1.707 ( -0.183 0.000 -1.094) 1.109 1.788 ( -0.363 0.000 1.633) 1.673 1.819 ( -0.931 0.000 -0.732) 1.184 1.838 ( -0.944 0.000 0.599) 1.117 1.857 ( -1.213 0.000 0.078) 1.215 1.916 ( -1.494 0.000 -0.302) 1.524 1.919 ( -0.602 0.000 -0.744) 0.957 1.926 ( 0.479 0.000 -0.279) 0.554 1.939 ( 0.198 -0.000 -0.171) 0.262 1.995 ( -0.539 0.000 -0.173) 0.566 2.037 ( 0.039 0.000 0.628) 0.630 2.082 ( -0.529 0.000 2.304) 2.364 2.097 ( -0.077 -0.000 1.897) 1.899 2.109 ( 0.129 0.000 -3.054) 3.056 2.141 ( -0.295 0.000 -1.106) 1.145 2.180 ( 0.467 0.000 0.409) 0.621 2.268 ( -0.204 0.000 -0.146) 0.251 2.840 ( 0.212 0.000 -0.211) 0.299 2.899 ( -0.156 0.000 -0.258) 0.301 2.919 ( 0.185 0.000 0.984) 1.001 2.932 ( 0.323 -0.000 -0.760) 0.826 2.948 ( 0.494 0.000 1.026) 1.139 2.969 ( 0.291 0.000 -0.744) 0.799 3.145 ( 0.089 0.000 0.045) 0.100 3.184 ( -0.124 0.000 -0.858) 0.867 3.199 ( -0.452 0.000 0.599) 0.751 3.278 ( -0.131 0.000 0.150) 0.199 3.304 ( -0.135 0.000 -0.339) 0.365 3.313 ( -0.327 -0.000 0.045) 0.330 3.851 ( -0.128 0.000 -0.269) 0.298 3.869 ( -0.164 0.000 0.293) 0.336 3.901 ( -0.255 0.000 -0.224) 0.339 4.052 ( 0.589 0.000 -2.290) 2.365 4.059 ( -0.735 0.000 2.501) 2.607 4.127 ( -0.002 0.000 -0.242) 0.242 5.183 ( -0.308 0.000 0.703) 0.768 5.300 ( -2.861 0.000 1.382) 3.177 5.349 ( -2.490 0.000 -2.551) 3.564 5.385 ( 1.449 -0.000 0.489) 1.530 5.397 ( 1.120 0.000 -0.831) 1.395 5.402 ( 0.787 -0.000 1.088) 1.342 6.165 ( 0.144 0.000 -0.014) 0.144 6.243 ( -2.511 0.000 1.646) 3.003 6.311 ( 1.187 0.000 -2.472) 2.742 6.399 ( 1.169 -0.000 -0.830) 1.433 6.400 ( 1.970 0.000 0.728) 2.100 6.485 ( -0.056 0.000 -1.504) 1.505 6.560 ( 2.104 0.000 3.017) 3.678 6.568 ( -0.235 -0.000 3.497) 3.505 6.664 ( 3.763 0.000 -2.460) 4.495 6.706 ( -1.730 -0.000 -3.679) 4.066 6.866 ( -7.019 0.000 1.001) 7.090 6.914 ( -9.002 0.000 1.127) 9.072 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 0.000 0.000) 0.000 0.535 ( 0.000 0.000 -0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 0.594 ( 0.000 0.000 0.000) 0.000 0.625 ( 0.000 0.000 0.000) 0.000 0.700 ( 0.000 0.000 0.000) 0.000 0.716 ( 0.000 0.000 -0.000) 0.000 0.733 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.956 ( -0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 -0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 -0.000 0.000) 0.000 1.131 ( 0.000 0.000 -0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 -0.000) 0.000 1.286 ( 0.000 -0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 -0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.578 ( -0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 -0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.665 ( -0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 -0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 -0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 -0.000) 0.000 2.099 ( -0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 -0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 -0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 -0.000) 0.000 3.196 ( -0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 -0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 -0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.275 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.411 ( 0.000 -0.000 0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 -0.000) 0.000 6.408 ( 0.000 0.000 0.000) 0.000 6.427 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.607 ( 0.000 -0.000 0.000) 0.000 6.662 ( 0.000 0.000 -0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.785 ( 0.000 0.000 0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( 0.272 0.000 10.707) 10.711 0.222 ( 1.249 0.000 10.985) 11.056 0.281 ( -3.049 0.000 11.764) 12.152 0.425 ( -2.676 0.000 -9.008) 9.397 0.466 ( -0.242 0.000 -7.116) 7.120 0.553 ( 1.932 0.000 -8.190) 8.415 0.616 ( 2.011 0.000 -0.180) 2.019 0.634 ( -0.023 0.000 -1.386) 1.387 0.726 ( -0.942 0.000 1.129) 1.471 0.749 ( 1.445 0.000 -0.736) 1.622 0.801 ( -0.666 0.000 1.079) 1.268 0.813 ( 0.367 0.000 0.043) 0.370 0.860 ( -1.329 0.000 4.557) 4.747 0.894 ( 0.512 0.000 1.092) 1.206 0.962 ( -2.708 0.000 1.302) 3.005 1.001 ( 3.605 0.000 -2.708) 4.509 1.062 ( 0.127 0.000 -0.078) 0.149 1.078 ( -1.168 0.000 -1.100) 1.604 1.140 ( -0.678 0.000 0.351) 0.763 1.155 ( 0.282 0.000 -1.352) 1.382 1.189 ( -0.164 0.000 0.268) 0.314 1.196 ( 0.461 0.000 -0.357) 0.583 1.215 ( -0.264 0.000 1.261) 1.288 1.225 ( 0.177 0.000 0.474) 0.506 1.306 ( 0.842 0.000 0.560) 1.012 1.308 ( -1.220 0.000 0.255) 1.246 1.358 ( -0.156 0.000 0.960) 0.973 1.364 ( 0.118 0.000 0.498) 0.512 1.379 ( 0.471 0.000 -0.585) 0.751 1.402 ( 0.390 0.000 -2.327) 2.359 1.523 ( 0.228 0.000 2.185) 2.197 1.554 ( -0.255 0.000 -0.780) 0.820 1.580 ( -0.093 0.000 2.096) 2.098 1.597 ( -0.307 0.000 0.582) 0.658 1.620 ( 0.072 0.000 -0.823) 0.826 1.625 ( -0.948 0.000 0.515) 1.079 1.668 ( 0.559 0.000 -3.477) 3.522 1.686 ( 0.700 0.000 -2.875) 2.959 1.822 ( -0.261 0.000 0.872) 0.910 1.835 ( -0.604 0.000 1.171) 1.317 1.908 ( 0.007 0.000 -0.632) 0.632 1.918 ( 0.493 0.000 -0.675) 0.836 1.942 ( -0.415 0.000 0.615) 0.742 1.959 ( 0.838 0.000 -0.928) 1.250 1.982 ( -0.466 0.000 1.079) 1.175 1.988 ( -0.297 0.000 1.540) 1.568 2.003 ( 0.495 0.000 0.027) 0.495 2.031 ( 0.067 0.000 -2.252) 2.253 2.083 ( 0.031 0.000 1.788) 1.788 2.115 ( -0.469 0.000 -1.211) 1.299 2.158 ( -0.171 0.000 0.424) 0.457 2.173 ( 0.477 0.000 -1.079) 1.180 2.211 ( -1.949 0.000 4.463) 4.870 2.274 ( 1.343 0.000 -1.890) 2.319 2.892 ( 0.135 0.000 0.089) 0.162 2.894 ( -0.007 0.000 -0.095) 0.096 2.917 ( -1.353 0.000 0.089) 1.355 2.918 ( 0.778 0.000 -0.051) 0.780 2.926 ( -0.970 0.000 -0.012) 0.970 2.928 ( 0.183 0.000 -0.119) 0.218 3.167 ( -0.270 0.000 0.199) 0.335 3.175 ( 0.580 0.000 -0.666) 0.883 3.239 ( -0.526 0.000 2.442) 2.498 3.276 ( -0.227 0.000 1.312) 1.331 3.287 ( 0.080 0.000 -2.159) 2.160 3.306 ( 0.212 0.000 -1.392) 1.408 3.897 ( -0.208 0.000 0.073) 0.220 3.897 ( 0.554 0.000 0.003) 0.554 3.940 ( -0.687 0.000 2.244) 2.347 3.994 ( 0.590 0.000 -2.961) 3.020 4.087 ( -0.389 0.000 1.719) 1.763 4.115 ( 0.123 0.000 -1.084) 1.091 5.280 ( -0.632 0.000 -0.371) 0.733 5.292 ( 0.446 0.000 -1.152) 1.236 5.426 ( -0.009 0.000 6.552) 6.552 5.563 ( -0.281 0.000 -7.184) 7.189 5.816 ( 5.729 0.000 5.058) 7.643 5.894 ( -16.944 0.000 -2.801) 17.174 6.131 ( -0.730 0.000 3.223) 3.305 6.214 ( 1.432 0.000 -5.062) 5.261 6.412 ( 0.075 0.000 0.844) 0.847 6.427 ( -0.737 0.000 -0.996) 1.239 6.460 ( -1.297 0.000 5.271) 5.428 6.481 ( 0.886 0.000 1.282) 1.559 6.514 ( -0.064 0.000 -0.025) 0.069 6.551 ( -1.767 0.000 0.391) 1.809 6.554 ( 0.673 0.000 -0.543) 0.865 6.603 ( 2.170 0.000 -6.219) 6.587 6.820 ( -2.600 0.000 4.181) 4.924 6.884 ( 7.249 0.000 -2.237) 7.586 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 1.079 0.000 8.001) 8.074 0.299 ( -0.382 0.000 1.116) 1.179 0.326 ( 2.115 0.000 0.765) 2.249 0.420 ( 4.276 0.000 -5.485) 6.955 0.502 ( 6.969 0.000 6.439) 9.488 0.571 ( 0.747 0.000 -2.927) 3.021 0.628 ( 0.242 0.000 -2.309) 2.322 0.658 ( 1.478 0.000 -1.095) 1.839 0.718 ( -0.382 0.000 0.601) 0.712 0.761 ( -0.349 0.000 -0.881) 0.948 0.811 ( 1.113 0.000 1.498) 1.866 0.825 ( 0.084 0.000 -0.216) 0.232 0.849 ( -0.690 0.000 2.952) 3.032 0.869 ( -0.430 0.000 -1.631) 1.686 0.961 ( 1.488 0.000 -1.907) 2.419 1.027 ( 0.021 0.000 -2.029) 2.029 1.064 ( 0.275 0.000 1.082) 1.116 1.066 ( -0.115 0.000 0.398) 0.414 1.122 ( -1.128 0.000 0.830) 1.401 1.146 ( -0.815 0.000 -0.075) 0.819 1.166 ( -2.359 0.000 0.960) 2.547 1.192 ( -0.652 0.000 -0.456) 0.796 1.216 ( -0.216 0.000 0.387) 0.443 1.222 ( -0.058 0.000 -0.909) 0.911 1.298 ( 0.523 0.000 0.353) 0.631 1.318 ( -0.173 0.000 1.559) 1.569 1.361 ( -0.387 0.000 0.100) 0.400 1.366 ( 0.363 0.000 0.006) 0.363 1.387 ( 0.326 0.000 0.171) 0.368 1.397 ( 0.309 0.000 -2.079) 2.102 1.539 ( 0.253 0.000 2.077) 2.092 1.547 ( -0.023 0.000 -1.109) 1.109 1.590 ( -0.404 0.000 0.245) 0.473 1.592 ( 0.139 0.000 2.175) 2.179 1.615 ( -0.074 0.000 2.051) 2.052 1.617 ( -0.014 0.000 -0.931) 0.931 1.667 ( 1.058 0.000 -3.318) 3.483 1.686 ( 0.769 0.000 -3.000) 3.097 1.824 ( -1.058 0.000 1.570) 1.893 1.826 ( 0.200 0.000 1.238) 1.254 1.897 ( -0.468 0.000 -0.769) 0.900 1.910 ( -0.754 0.000 -0.250) 0.794 1.936 ( -0.486 0.000 -0.133) 0.504 1.964 ( -0.048 0.000 -1.223) 1.224 1.966 ( -1.033 0.000 1.011) 1.445 1.985 ( -0.805 0.000 1.721) 1.900 1.999 ( -0.701 0.000 0.060) 0.704 2.021 ( 0.199 0.000 -2.302) 2.311 2.087 ( -0.542 0.000 1.802) 1.882 2.099 ( -0.275 0.000 -0.639) 0.696 2.147 ( -0.934 0.000 0.342) 0.995 2.172 ( 0.071 0.000 -1.350) 1.352 2.194 ( -1.893 0.000 3.777) 4.225 2.286 ( 0.527 0.000 -1.655) 1.737 2.870 ( -1.949 0.000 2.194) 2.935 2.894 ( 0.052 0.000 -0.200) 0.206 2.896 ( 0.232 0.000 -0.066) 0.241 2.923 ( 0.057 0.000 0.317) 0.322 2.927 ( -0.116 0.000 -0.527) 0.539 2.931 ( 0.357 0.000 0.188) 0.404 3.151 ( -0.872 0.000 -0.039) 0.873 3.173 ( -0.081 0.000 -0.942) 0.946 3.244 ( -0.314 0.000 2.972) 2.989 3.281 ( -0.028 0.000 1.389) 1.390 3.283 ( 0.549 0.000 -2.041) 2.113 3.306 ( 0.556 0.000 -1.426) 1.531 3.882 ( -0.745 0.000 -0.418) 0.854 3.892 ( -0.787 0.000 -0.534) 0.951 3.938 ( -0.847 0.000 2.855) 2.978 3.996 ( 0.905 0.000 -3.331) 3.452 4.097 ( 0.170 0.000 1.662) 1.670 4.121 ( 0.850 0.000 -0.823) 1.183 5.263 ( -1.413 0.000 2.221) 2.632 5.301 ( 0.920 0.000 -1.046) 1.393 5.402 ( -7.692 0.000 8.389) 11.382 5.483 ( -8.416 0.000 7.916) 11.554 5.494 ( -2.738 0.000 -5.345) 6.005 5.681 ( -12.939 0.000 -1.724) 13.053 6.233 ( 3.198 0.000 4.251) 5.320 6.262 ( 1.354 0.000 -3.800) 4.034 6.414 ( -0.279 0.000 -0.700) 0.753 6.420 ( 0.335 0.000 0.828) 0.893 6.479 ( -1.205 0.000 -1.433) 1.872 6.505 ( -0.043 0.000 0.314) 0.317 6.511 ( -1.284 0.000 1.048) 1.657 6.549 ( -0.530 0.000 -0.190) 0.563 6.588 ( 2.012 0.000 0.158) 2.018 6.717 ( 7.964 0.000 1.180) 8.051 6.801 ( 0.433 0.000 1.172) 1.250 6.985 ( 4.509 0.000 -6.563) 7.963 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 4.300 0.000 2.301) 4.877 0.334 ( 7.367 0.000 1.075) 7.445 0.419 ( 2.317 0.000 5.628) 6.087 0.469 ( 4.797 0.000 -7.176) 8.632 0.529 ( -5.091 0.000 3.160) 5.992 0.612 ( -0.220 0.000 -2.945) 2.954 0.649 ( -1.053 0.000 1.092) 1.517 0.656 ( 3.604 0.000 2.962) 4.665 0.711 ( -0.528 0.000 0.462) 0.701 0.751 ( 0.436 0.000 -3.128) 3.158 0.812 ( -1.065 0.000 2.427) 2.650 0.841 ( 1.052 0.000 0.433) 1.137 0.880 ( 1.991 0.000 0.567) 2.070 0.887 ( 2.393 0.000 -3.096) 3.913 0.986 ( 2.075 0.000 -2.878) 3.548 1.012 ( -1.038 0.000 -0.271) 1.073 1.066 ( 0.633 0.000 -0.898) 1.099 1.069 ( -0.751 0.000 1.915) 2.057 1.104 ( -2.887 0.000 1.604) 3.302 1.113 ( -0.376 0.000 1.881) 1.918 1.144 ( -0.767 0.000 2.061) 2.199 1.177 ( -0.222 0.000 -0.846) 0.874 1.198 ( -0.970 0.000 -1.952) 2.180 1.212 ( -0.273 0.000 -2.434) 2.449 1.323 ( 0.308 0.000 1.067) 1.111 1.327 ( 1.246 0.000 0.915) 1.546 1.353 ( -0.255 0.000 -0.283) 0.381 1.360 ( -0.337 0.000 -1.297) 1.340 1.395 ( 0.094 0.000 1.193) 1.197 1.400 ( 0.285 0.000 0.338) 0.442 1.541 ( 0.051 0.000 -1.273) 1.274 1.545 ( -0.726 0.000 1.639) 1.792 1.588 ( -0.017 0.000 0.436) 0.437 1.596 ( -0.354 0.000 0.533) 0.640 1.622 ( 0.787 0.000 0.132) 0.798 1.632 ( 0.609 0.000 1.226) 1.369 1.675 ( 1.115 0.000 -2.956) 3.159 1.689 ( 0.845 0.000 -2.850) 2.973 1.813 ( -0.792 0.000 2.242) 2.378 1.839 ( 0.382 0.000 0.873) 0.953 1.887 ( -0.064 0.000 -1.059) 1.061 1.897 ( -0.328 0.000 -0.583) 0.669 1.919 ( -0.970 0.000 0.097) 0.975 1.949 ( -0.575 0.000 0.200) 0.609 1.956 ( -0.619 0.000 -0.129) 0.632 1.979 ( -0.944 0.000 2.805) 2.960 1.986 ( -0.177 0.000 -1.046) 1.061 2.021 ( 0.910 0.000 -2.230) 2.409 2.080 ( -1.060 0.000 1.909) 2.184 2.098 ( 0.442 0.000 -1.130) 1.214 2.129 ( -0.981 0.000 0.692) 1.201 2.164 ( -0.022 0.000 -1.840) 1.840 2.178 ( -1.290 0.000 3.562) 3.788 2.276 ( -0.543 0.000 -2.058) 2.129 2.862 ( -0.267 0.000 1.915) 1.933 2.894 ( 0.084 0.000 -0.209) 0.225 2.899 ( 0.106 0.000 -0.317) 0.335 2.918 ( -0.054 0.000 -1.535) 1.536 2.928 ( 0.227 0.000 0.577) 0.620 2.939 ( 0.361 0.000 0.019) 0.362 3.141 ( -0.087 0.000 0.006) 0.087 3.169 ( -0.015 0.000 -0.977) 0.977 3.253 ( -0.399 0.000 3.171) 3.196 3.286 ( -0.136 0.000 1.363) 1.370 3.289 ( 0.862 0.000 -1.661) 1.871 3.313 ( 0.683 0.000 -1.392) 1.550 3.869 ( -0.280 0.000 -0.828) 0.874 3.871 ( -0.839 0.000 -0.598) 1.030 3.933 ( -0.941 0.000 3.055) 3.197 3.995 ( 0.673 0.000 -3.402) 3.468 4.107 ( -0.001 0.000 1.930) 1.930 4.134 ( 0.678 0.000 -0.593) 0.901 5.252 ( -1.687 0.000 6.207) 6.432 5.316 ( 1.024 0.000 -1.109) 1.510 5.326 ( -2.038 0.000 2.364) 3.121 5.419 ( -3.619 0.000 3.816) 5.259 5.430 ( -1.153 0.000 -3.742) 3.915 5.469 ( -6.023 0.000 -4.659) 7.615 6.261 ( 0.219 0.000 -1.674) 1.688 6.266 ( -0.295 0.000 1.488) 1.517 6.408 ( 0.019 0.000 -0.459) 0.459 6.435 ( 0.363 0.000 0.461) 0.587 6.449 ( -0.806 0.000 -1.039) 1.315 6.477 ( -1.402 0.000 -1.487) 2.044 6.488 ( -1.203 0.000 0.938) 1.525 6.528 ( -1.910 0.000 0.643) 2.016 6.599 ( -0.242 0.000 2.374) 2.386 6.755 ( -0.832 0.000 -0.929) 1.247 6.908 ( 4.587 0.000 3.169) 5.575 7.017 ( 1.900 0.000 -4.257) 4.662 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -1.839 0.000 4.287) 4.665 0.427 ( -4.732 0.000 4.860) 6.784 0.464 ( 4.653 0.000 -0.527) 4.683 0.470 ( 1.167 0.000 4.268) 4.424 0.534 ( 4.086 0.000 -5.377) 6.753 0.567 ( -2.598 0.000 -4.829) 5.483 0.658 ( 0.978 0.000 1.912) 2.148 0.679 ( -0.716 0.000 -0.931) 1.175 0.704 ( -0.662 0.000 0.777) 1.021 0.738 ( -0.161 0.000 -2.951) 2.956 0.805 ( -1.210 0.000 3.403) 3.612 0.864 ( 1.522 0.000 -0.124) 1.527 0.902 ( -0.026 0.000 -2.357) 2.357 0.903 ( 0.042 0.000 -0.569) 0.570 0.977 ( -2.810 0.000 1.707) 3.288 1.009 ( 1.433 0.000 -1.604) 2.150 1.049 ( -1.436 0.000 2.102) 2.546 1.082 ( 1.092 0.000 -0.957) 1.452 1.102 ( 1.115 0.000 2.560) 2.792 1.122 ( 0.003 0.000 2.254) 2.254 1.140 ( -0.453 0.000 2.063) 2.112 1.159 ( -1.202 0.000 -1.011) 1.571 1.191 ( -0.105 0.000 -3.612) 3.614 1.197 ( 2.454 0.000 -4.045) 4.731 1.333 ( -0.617 0.000 0.565) 0.837 1.341 ( 0.720 0.000 0.635) 0.960 1.351 ( -0.084 0.000 -0.758) 0.762 1.353 ( 0.105 0.000 -0.417) 0.430 1.397 ( -0.778 0.000 1.901) 2.054 1.404 ( -0.272 0.000 1.202) 1.232 1.528 ( -1.302 0.000 0.755) 1.505 1.544 ( 0.876 0.000 -0.663) 1.099 1.589 ( -0.223 0.000 0.447) 0.500 1.593 ( -0.308 0.000 0.568) 0.646 1.637 ( 0.450 0.000 0.198) 0.491 1.641 ( -0.244 0.000 0.697) 0.739 1.681 ( 0.933 0.000 -2.885) 3.033 1.690 ( 0.725 0.000 -2.775) 2.868 1.818 ( -0.046 0.000 2.823) 2.823 1.842 ( -0.182 0.000 -0.158) 0.241 1.883 ( -0.463 0.000 -1.098) 1.191 1.888 ( 0.749 0.000 -1.351) 1.544 1.920 ( 0.783 0.000 0.752) 1.086 1.939 ( -0.397 0.000 -1.152) 1.219 1.947 ( -0.551 0.000 1.807) 1.889 1.969 ( -1.163 0.000 2.807) 3.039 1.984 ( 0.075 0.000 -0.767) 0.771 2.031 ( 0.971 0.000 -2.486) 2.668 2.069 ( -0.828 0.000 1.950) 2.118 2.102 ( 0.510 0.000 -1.108) 1.219 2.122 ( -0.005 0.000 1.057) 1.057 2.156 ( 0.289 0.000 -2.207) 2.226 2.182 ( -0.113 0.000 4.012) 4.013 2.253 ( -0.331 0.000 -2.693) 2.713 2.868 ( -0.162 0.000 1.968) 1.974 2.895 ( 0.029 0.000 -0.190) 0.193 2.898 ( -0.068 0.000 -0.325) 0.332 2.910 ( 0.066 0.000 -1.827) 1.828 2.934 ( 0.014 0.000 0.648) 0.648 2.943 ( -0.020 0.000 -0.149) 0.150 3.147 ( 0.448 0.000 0.348) 0.567 3.161 ( -0.225 0.000 -1.210) 1.231 3.256 ( -0.769 0.000 2.850) 2.952 3.287 ( -0.390 0.000 1.313) 1.369 3.299 ( 0.795 0.000 -1.409) 1.617 3.318 ( 0.447 0.000 -1.417) 1.486 3.858 ( -0.207 0.000 -0.391) 0.442 3.865 ( 0.333 0.000 -0.863) 0.925 3.932 ( -0.633 0.000 2.896) 2.964 3.993 ( 0.787 0.000 -3.292) 3.385 4.114 ( -0.217 0.000 1.921) 1.933 4.139 ( 0.147 0.000 -0.681) 0.697 5.251 ( -1.598 0.000 7.108) 7.286 5.322 ( 0.604 0.000 0.225) 0.645 5.330 ( 0.668 0.000 -0.677) 0.951 5.373 ( -2.226 0.000 2.565) 3.396 5.386 ( -0.334 0.000 -5.075) 5.086 5.425 ( 2.224 0.000 -2.477) 3.329 6.255 ( -1.018 0.000 0.332) 1.071 6.264 ( 0.797 0.000 -0.438) 0.909 6.415 ( 0.855 0.000 0.210) 0.881 6.418 ( -1.007 0.000 -0.638) 1.192 6.447 ( 0.021 0.000 -0.233) 0.234 6.456 ( 0.078 0.000 -1.299) 1.301 6.490 ( 1.219 0.000 0.711) 1.411 6.498 ( -0.796 0.000 -0.088) 0.800 6.629 ( 1.361 0.000 4.957) 5.141 6.718 ( -1.767 0.000 -3.545) 3.961 6.961 ( -0.325 0.000 2.689) 2.709 7.026 ( 0.696 0.000 -3.263) 3.337 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -6.820 0.000 4.399) 8.116 0.374 ( 0.240 0.000 -0.803) 0.838 0.415 ( -8.761 0.000 -5.280) 10.229 0.491 ( -2.368 0.000 2.063) 3.141 0.529 ( 1.688 0.000 4.696) 4.990 0.573 ( -0.349 0.000 -2.719) 2.741 0.656 ( -0.679 0.000 -0.919) 1.142 0.678 ( -0.368 0.000 1.495) 1.540 0.713 ( 1.511 0.000 0.669) 1.652 0.725 ( 0.048 0.000 -1.896) 1.896 0.802 ( -0.313 0.000 2.928) 2.945 0.867 ( -2.274 0.000 -0.464) 2.321 0.881 ( -1.698 0.000 -0.636) 1.813 0.889 ( 0.742 0.000 -2.571) 2.676 0.938 ( -1.178 0.000 0.632) 1.337 1.025 ( 0.636 0.000 -1.046) 1.224 1.048 ( 0.831 0.000 0.774) 1.136 1.086 ( -0.589 0.000 -0.218) 0.628 1.130 ( 0.080 0.000 1.144) 1.147 1.134 ( 1.035 0.000 1.674) 1.969 1.150 ( 0.946 0.000 -0.305) 0.994 1.160 ( 1.052 0.000 0.672) 1.248 1.179 ( 0.669 0.000 -1.866) 1.982 1.221 ( 1.055 0.000 -2.673) 2.874 1.325 ( -0.132 0.000 0.690) 0.703 1.337 ( -1.510 0.000 0.352) 1.551 1.350 ( -0.269 0.000 0.022) 0.270 1.353 ( 0.514 0.000 -0.136) 0.532 1.385 ( -0.926 0.000 1.151) 1.477 1.403 ( -0.190 0.000 0.151) 0.243 1.512 ( -0.664 0.000 1.104) 1.288 1.567 ( 1.312 0.000 -0.251) 1.336 1.583 ( -0.552 0.000 0.604) 0.818 1.586 ( -0.680 0.000 0.811) 1.059 1.633 ( -0.785 0.000 0.852) 1.158 1.638 ( -0.298 0.000 -0.097) 0.314 1.682 ( 0.684 0.000 -3.271) 3.342 1.690 ( 0.530 0.000 -2.830) 2.879 1.832 ( -0.082 0.000 2.592) 2.593 1.836 ( -0.197 0.000 -0.831) 0.854 1.881 ( 0.572 0.000 -0.204) 0.608 1.900 ( 0.853 0.000 -1.254) 1.517 1.932 ( 0.316 0.000 -0.687) 0.757 1.938 ( 0.347 0.000 1.000) 1.058 1.949 ( 0.114 0.000 1.463) 1.467 1.969 ( 0.333 0.000 0.821) 0.886 1.978 ( -0.378 0.000 0.495) 0.622 2.035 ( 0.796 0.000 -2.670) 2.786 2.067 ( -0.332 0.000 1.740) 1.771 2.107 ( 0.426 0.000 -0.647) 0.774 2.136 ( 0.717 0.000 0.864) 1.123 2.157 ( 0.782 0.000 -2.001) 2.148 2.205 ( 0.070 0.000 4.767) 4.768 2.245 ( 0.898 0.000 -2.947) 3.081 2.875 ( -0.081 0.000 2.442) 2.443 2.894 ( -0.141 0.000 -0.132) 0.193 2.894 ( 0.073 0.000 -0.196) 0.209 2.902 ( 0.024 0.000 -1.653) 1.653 2.934 ( -0.309 0.000 0.506) 0.593 2.938 ( -0.337 0.000 -0.279) 0.438 3.153 ( 0.178 0.000 -1.229) 1.242 3.158 ( 0.433 0.000 0.335) 0.547 3.250 ( -1.017 0.000 2.317) 2.531 3.284 ( -0.583 0.000 1.262) 1.390 3.304 ( 0.411 0.000 -1.650) 1.701 3.316 ( 0.086 0.000 -1.416) 1.418 3.861 ( 0.615 0.000 -0.226) 0.655 3.873 ( 0.750 0.000 -0.617) 0.971 3.936 ( -0.324 0.000 2.561) 2.581 3.995 ( 0.969 0.000 -3.126) 3.272 4.115 ( -0.626 0.000 1.504) 1.629 4.134 ( -0.252 0.000 -0.821) 0.859 5.265 ( -0.249 0.000 6.898) 6.902 5.319 ( -0.897 0.000 -1.523) 1.768 5.333 ( 0.040 0.000 2.092) 2.092 5.379 ( 1.729 0.000 3.799) 4.174 5.414 ( 5.223 0.000 -4.470) 6.875 5.491 ( 5.427 0.000 -3.044) 6.222 6.233 ( -1.635 0.000 0.725) 1.789 6.286 ( 1.324 0.000 -0.362) 1.372 6.400 ( -0.481 0.000 0.022) 0.482 6.434 ( 0.600 0.000 0.665) 0.895 6.460 ( 0.546 0.000 -1.716) 1.801 6.460 ( 1.442 0.000 -0.064) 1.443 6.504 ( 1.468 0.000 -0.644) 1.603 6.530 ( 1.986 0.000 0.539) 2.058 6.666 ( -1.199 0.000 -3.876) 4.057 6.689 ( 2.066 0.000 5.340) 5.726 6.934 ( -3.679 0.000 3.651) 5.183 7.004 ( -1.347 0.000 -5.436) 5.600 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( -8.397 0.000 0.878) 8.443 0.229 ( -5.542 0.000 7.676) 9.467 0.400 ( -8.676 0.000 8.375) 12.058 0.412 ( 4.943 0.000 -7.383) 8.885 0.522 ( -1.789 0.000 -5.941) 6.204 0.580 ( 1.451 0.000 2.654) 3.025 0.635 ( -3.826 0.000 -3.723) 5.338 0.643 ( -0.421 0.000 -0.449) 0.616 0.727 ( 0.876 0.000 -0.372) 0.952 0.736 ( -0.295 0.000 1.676) 1.702 0.816 ( -0.522 0.000 1.948) 2.017 0.823 ( -1.813 0.000 0.181) 1.822 0.856 ( -0.407 0.000 2.077) 2.116 0.875 ( 0.084 0.000 -1.470) 1.472 0.944 ( 2.554 0.000 -2.646) 3.678 1.014 ( -1.852 0.000 0.370) 1.889 1.069 ( -0.761 0.000 0.054) 0.763 1.080 ( 1.588 0.000 -0.612) 1.701 1.141 ( 0.301 0.000 0.756) 0.814 1.156 ( 0.378 0.000 -2.225) 2.257 1.173 ( 1.449 0.000 1.046) 1.787 1.177 ( 1.412 0.000 0.111) 1.416 1.203 ( 0.812 0.000 1.748) 1.928 1.217 ( -0.229 0.000 -0.461) 0.515 1.306 ( -1.130 0.000 -0.091) 1.134 1.328 ( -0.747 0.000 0.939) 1.200 1.350 ( 0.522 0.000 0.898) 1.039 1.359 ( -0.114 0.000 0.550) 0.562 1.377 ( 0.050 0.000 -0.655) 0.657 1.401 ( 0.428 0.000 -1.336) 1.403 1.512 ( -0.130 0.000 1.894) 1.899 1.566 ( -0.580 0.000 -0.621) 0.849 1.578 ( -0.567 0.000 1.421) 1.530 1.592 ( 0.474 0.000 0.944) 1.056 1.625 ( -0.249 0.000 1.199) 1.224 1.628 ( -0.443 0.000 -0.690) 0.820 1.676 ( 0.405 0.000 -3.630) 3.653 1.686 ( 0.600 0.000 -2.848) 2.911 1.827 ( -0.390 0.000 -0.121) 0.408 1.837 ( -0.315 0.000 1.546) 1.578 1.900 ( 1.262 0.000 -0.205) 1.279 1.905 ( 0.237 0.000 -0.347) 0.420 1.944 ( 0.984 0.000 -0.576) 1.140 1.945 ( -0.101 0.000 0.883) 0.889 1.967 ( 0.902 0.000 1.190) 1.494 1.982 ( 0.506 0.000 0.345) 0.613 1.984 ( 0.771 0.000 0.619) 0.989 2.037 ( 0.550 0.000 -2.475) 2.535 2.073 ( 0.105 0.000 1.634) 1.638 2.114 ( 0.561 0.000 -0.517) 0.762 2.151 ( 0.443 0.000 0.506) 0.673 2.165 ( 0.809 0.000 -1.435) 1.648 2.221 ( -0.980 0.000 4.795) 4.894 2.257 ( 1.440 0.000 -2.497) 2.882 2.891 ( 0.046 0.000 0.170) 0.176 2.895 ( -0.040 0.000 0.014) 0.043 2.900 ( 1.365 0.000 2.619) 2.953 2.902 ( 0.834 0.000 -1.202) 1.463 2.929 ( -0.323 0.000 0.340) 0.469 2.930 ( -0.249 0.000 -0.309) 0.397 3.160 ( 1.009 0.000 -0.926) 1.369 3.164 ( 0.116 0.000 0.058) 0.130 3.242 ( -0.827 0.000 2.125) 2.280 3.278 ( -0.545 0.000 1.228) 1.344 3.298 ( 0.005 0.000 -2.202) 2.202 3.310 ( 0.038 0.000 -1.298) 1.299 3.878 ( 1.114 0.000 -0.079) 1.117 3.886 ( 0.773 0.000 -0.062) 0.776 3.941 ( -0.419 0.000 2.232) 2.271 3.999 ( 0.772 0.000 -3.173) 3.265 4.102 ( -1.252 0.000 1.006) 1.606 4.123 ( -0.346 0.000 -0.943) 1.005 5.287 ( -0.001 0.000 0.727) 0.727 5.297 ( -0.336 0.000 -1.595) 1.630 5.375 ( 1.569 0.000 6.728) 6.909 5.533 ( 7.276 0.000 -5.130) 8.903 5.536 ( 14.011 0.000 14.148) 19.912 5.601 ( 8.663 0.000 -3.504) 9.345 6.188 ( -3.751 0.000 2.735) 4.642 6.299 ( 0.125 0.000 -1.500) 1.505 6.402 ( 0.492 0.000 0.246) 0.551 6.446 ( -0.138 0.000 -1.057) 1.066 6.455 ( 0.472 0.000 0.695) 0.840 6.495 ( 1.694 0.000 0.194) 1.705 6.536 ( 1.770 0.000 -1.000) 2.033 6.552 ( -0.348 0.000 0.260) 0.434 6.635 ( -0.758 0.000 -4.191) 4.259 6.763 ( 2.937 0.000 3.072) 4.250 6.867 ( -10.850 0.000 -12.289) 16.393 6.867 ( -4.634 0.000 5.344) 7.073 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.171 ( -1.281 2.296 6.163) 6.700 0.269 ( -0.937 4.133 8.854) 9.816 0.340 ( -0.423 -1.472 -6.296) 6.479 0.433 ( -1.323 2.789 -5.651) 6.439 0.501 ( 0.816 5.733 3.557) 6.796 0.591 ( 0.682 0.695 -0.541) 1.114 0.637 ( 0.576 1.126 -1.193) 1.739 0.665 ( 0.884 3.378 -2.839) 4.500 0.730 ( -0.521 -0.012 1.404) 1.498 0.757 ( 0.702 0.497 -0.743) 1.136 0.812 ( -0.236 0.194 1.468) 1.500 0.825 ( -0.447 -0.161 3.606) 3.637 0.836 ( -0.373 0.660 -0.208) 0.786 0.893 ( 0.059 -0.137 -1.744) 1.750 0.950 ( -2.796 -1.061 1.096) 3.185 0.995 ( 3.350 -0.480 -2.847) 4.423 1.067 ( 0.805 0.465 0.949) 1.329 1.082 ( -1.455 0.291 -0.311) 1.516 1.129 ( -0.306 -1.047 0.759) 1.329 1.150 ( 0.067 -0.475 -1.174) 1.268 1.178 ( -0.446 -0.758 1.084) 1.396 1.193 ( 0.257 -0.305 -0.250) 0.471 1.208 ( -0.379 -0.474 -0.109) 0.616 1.223 ( 0.748 0.076 -0.718) 1.039 1.305 ( -0.046 -0.104 0.409) 0.424 1.307 ( -0.338 -0.129 0.323) 0.485 1.353 ( -0.123 -0.465 0.974) 1.087 1.362 ( 0.230 -0.158 0.318) 0.423 1.381 ( 0.237 0.102 -0.212) 0.334 1.399 ( 0.398 -0.207 -1.845) 1.899 1.528 ( 0.230 0.484 2.173) 2.239 1.558 ( -0.416 0.572 -0.658) 0.965 1.583 ( 0.248 0.155 1.445) 1.475 1.595 ( -0.363 -0.089 0.388) 0.539 1.610 ( -0.669 -0.506 1.700) 1.896 1.622 ( -0.246 0.068 -0.800) 0.840 1.673 ( 0.045 0.588 -2.648) 2.713 1.694 ( 0.966 0.780 -2.731) 3.000 1.815 ( -0.098 -0.698 0.572) 0.908 1.829 ( -0.380 -0.536 0.931) 1.140 1.894 ( 0.178 -0.904 0.047) 0.922 1.918 ( 0.027 -0.173 -1.195) 1.208 1.931 ( -0.247 -0.816 0.525) 1.001 1.952 ( 0.757 -0.610 -1.438) 1.736 1.967 ( -0.316 -0.835 1.424) 1.681 1.987 ( -0.140 -0.940 1.298) 1.609 1.994 ( 0.049 -0.173 -0.187) 0.259 2.033 ( 0.565 -0.006 -2.337) 2.404 2.078 ( -0.162 -0.365 2.094) 2.132 2.110 ( -0.131 -0.251 -0.745) 0.797 2.156 ( -0.039 -0.069 0.288) 0.298 2.169 ( 0.173 -0.366 -0.898) 0.985 2.204 ( -1.838 -0.668 4.420) 4.833 2.269 ( 1.242 -0.528 -2.062) 2.465 2.877 ( -0.969 -1.651 2.442) 3.103 2.895 ( 0.001 0.178 -0.061) 0.188 2.897 ( -0.390 0.070 0.065) 0.402 2.911 ( 0.954 -0.319 -0.775) 1.270 2.925 ( 0.114 0.209 0.518) 0.570 2.940 ( -0.250 0.208 -0.983) 1.036 3.157 ( -0.231 -0.593 0.015) 0.636 3.166 ( 0.458 -0.580 -0.997) 1.241 3.241 ( -0.513 0.210 2.438) 2.500 3.280 ( -0.242 0.308 1.197) 1.259 3.289 ( 0.109 0.166 -2.139) 2.148 3.307 ( 0.224 0.131 -1.286) 1.312 3.880 ( -0.148 -1.109 -0.054) 1.120 3.884 ( 0.529 -1.095 -0.409) 1.283 3.948 ( -0.691 0.243 2.162) 2.282 3.999 ( 0.469 0.327 -2.794) 2.852 4.089 ( -0.102 0.227 1.669) 1.688 4.117 ( 0.010 0.115 -1.094) 1.100 5.286 ( -0.804 0.584 -0.161) 1.006 5.300 ( 0.573 0.682 -1.131) 1.439 5.382 ( -3.466 -9.409 8.756) 13.312 5.400 ( 0.835 -3.465 4.510) 5.748 5.607 ( 1.509 -8.104 1.726) 8.422 5.694 ( -1.344 -11.884 -4.278) 12.701 6.151 ( -2.638 0.190 3.122) 4.092 6.234 ( 4.952 0.271 -5.027) 7.062 6.399 ( -0.015 -1.616 1.625) 2.292 6.413 ( -0.344 -0.859 -0.297) 0.972 6.449 ( -1.849 -2.329 0.884) 3.102 6.463 ( 0.610 -0.146 -0.521) 0.816 6.551 ( -0.418 1.096 2.080) 2.388 6.573 ( -0.020 -0.064 -0.029) 0.073 6.590 ( 0.966 4.837 0.171) 4.936 6.633 ( -1.947 -0.820 -3.506) 4.093 6.936 ( -1.427 7.865 4.242) 9.049 7.056 ( 2.723 8.301 -8.105) 11.917 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 3.268 1.790 4.777) 6.059 0.311 ( 2.040 0.749 -6.246) 6.613 0.341 ( 3.164 3.185 6.658) 8.031 0.429 ( 2.954 1.463 -4.725) 5.761 0.568 ( 3.315 4.244 4.603) 7.085 0.607 ( 0.447 1.857 -0.224) 1.923 0.641 ( 0.676 1.365 -1.192) 1.934 0.678 ( 0.055 2.215 -0.788) 2.352 0.728 ( -0.229 0.877 0.927) 1.297 0.756 ( 0.361 -0.525 -1.123) 1.291 0.814 ( 0.210 -0.058 1.164) 1.184 0.836 ( 0.218 0.898 1.126) 1.457 0.857 ( 1.569 1.036 1.381) 2.333 0.889 ( 0.518 1.676 -1.842) 2.543 0.926 ( 1.085 -2.473 -1.674) 3.177 1.025 ( 0.652 -0.338 -2.402) 2.511 1.049 ( -1.192 -0.884 0.923) 1.748 1.080 ( -0.292 0.935 0.500) 1.099 1.117 ( -0.951 -0.515 1.359) 1.737 1.137 ( -0.788 -0.748 -1.289) 1.686 1.162 ( -1.996 -0.119 1.744) 2.653 1.194 ( 0.103 0.026 -0.806) 0.813 1.207 ( -0.362 -0.712 0.891) 1.196 1.232 ( 0.881 0.528 -1.918) 2.175 1.292 ( -0.110 -0.412 0.516) 0.670 1.314 ( -0.249 -0.447 0.816) 0.963 1.351 ( -0.326 -0.700 0.038) 0.773 1.364 ( -0.145 -0.516 -0.377) 0.655 1.389 ( 0.391 0.031 0.297) 0.492 1.402 ( 0.757 0.574 -1.179) 1.514 1.540 ( -0.146 0.252 1.148) 1.185 1.553 ( 0.269 0.513 -0.076) 0.585 1.588 ( -0.234 -0.201 -0.205) 0.370 1.593 ( 0.029 0.115 1.521) 1.526 1.609 ( -0.189 -0.144 1.813) 1.828 1.621 ( 0.212 0.217 -0.346) 0.460 1.665 ( 0.566 0.168 -2.352) 2.425 1.699 ( 0.733 0.917 -2.805) 3.041 1.816 ( -0.281 -0.835 1.157) 1.454 1.823 ( -0.528 -0.384 0.743) 0.989 1.891 ( -0.653 -0.449 0.286) 0.843 1.905 ( -0.300 -0.506 -1.472) 1.585 1.925 ( -0.480 -0.636 0.020) 0.797 1.952 ( -0.011 -0.919 -1.249) 1.550 1.961 ( -0.769 -0.643 1.040) 1.445 1.977 ( -1.474 -0.833 2.166) 2.750 1.988 ( -0.291 -0.786 -1.033) 1.331 2.036 ( 0.619 0.973 -1.977) 2.289 2.081 ( -0.544 -0.486 1.782) 1.926 2.100 ( -0.281 0.025 -0.706) 0.761 2.149 ( -0.632 0.052 0.064) 0.637 2.169 ( 0.158 -0.133 -0.701) 0.730 2.189 ( -1.629 -0.383 3.781) 4.135 2.279 ( 0.549 -0.712 -1.757) 1.974 2.861 ( -1.104 -0.532 2.198) 2.517 2.892 ( 0.055 -0.009 -0.450) 0.454 2.899 ( 0.246 0.175 -0.221) 0.374 2.919 ( 0.250 0.030 0.056) 0.258 2.932 ( 0.252 0.266 -0.846) 0.922 2.942 ( 0.531 0.592 0.234) 0.829 3.148 ( -0.469 -0.202 -0.119) 0.525 3.168 ( 0.181 -0.466 -0.922) 1.049 3.245 ( -0.435 0.067 2.814) 2.848 3.282 ( -0.125 0.179 1.247) 1.266 3.285 ( 0.510 0.163 -1.905) 1.978 3.307 ( 0.435 0.076 -1.307) 1.380 3.871 ( -0.466 -0.901 -0.422) 1.098 3.882 ( -0.407 -0.884 -0.674) 1.184 3.940 ( -1.037 0.186 2.625) 2.829 4.001 ( 0.762 0.262 -2.794) 2.908 4.099 ( 0.060 0.184 1.663) 1.674 4.118 ( 0.635 -0.211 -0.958) 1.169 5.265 ( -1.942 0.058 3.324) 3.850 5.312 ( 1.041 0.987 -0.920) 1.704 5.339 ( -3.182 -3.514 5.398) 7.184 5.410 ( -1.373 -3.395 2.151) 4.247 5.511 ( -5.683 -2.271 -3.257) 6.933 5.594 ( -7.373 -6.937 -0.903) 10.164 6.185 ( 3.526 -1.720 2.005) 4.406 6.292 ( 1.213 -0.215 -4.172) 4.350 6.397 ( -0.743 -1.290 -0.435) 1.551 6.418 ( 0.240 -2.544 1.204) 2.825 6.421 ( -0.556 -1.160 0.678) 1.454 6.479 ( -0.333 -1.316 -0.140) 1.364 6.542 ( -1.731 0.902 0.261) 1.970 6.562 ( 2.051 -0.221 -0.460) 2.114 6.593 ( -0.100 3.082 0.605) 3.142 6.725 ( 7.190 -2.823 1.074) 7.799 6.883 ( -5.138 7.467 2.751) 9.472 7.027 ( -1.287 2.984 -5.209) 6.140 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 6.688 1.275 0.440) 6.822 0.374 ( 4.405 3.892 1.531) 6.074 0.430 ( 3.872 1.622 0.540) 4.233 0.488 ( 3.300 1.566 0.009) 3.653 0.568 ( -3.690 2.560 1.759) 4.824 0.611 ( 0.063 0.295 -0.784) 0.840 0.650 ( -0.555 1.044 -0.507) 1.286 0.688 ( 1.275 1.398 1.416) 2.364 0.725 ( -0.485 1.409 0.598) 1.605 0.769 ( 1.251 1.736 -3.022) 3.703 0.826 ( -0.556 0.991 2.652) 2.885 0.846 ( 0.804 0.349 1.004) 1.333 0.891 ( 1.828 1.182 -0.463) 2.226 0.914 ( 2.211 2.203 -2.414) 3.946 0.958 ( 2.454 -2.003 -1.745) 3.617 1.012 ( -0.774 -0.041 -0.981) 1.250 1.039 ( -0.685 -2.044 1.283) 2.508 1.067 ( -0.773 -0.500 -0.044) 0.921 1.100 ( -2.241 -0.291 0.947) 2.450 1.120 ( 0.120 0.506 1.988) 2.055 1.134 ( -0.862 -0.694 0.390) 1.173 1.188 ( -1.448 0.026 0.593) 1.565 1.192 ( 0.241 1.249 -1.217) 1.761 1.235 ( 0.486 1.122 -2.980) 3.221 1.309 ( 0.742 -1.249 1.348) 1.982 1.316 ( 0.433 -0.993 0.139) 1.092 1.343 ( -0.335 -0.878 -0.064) 0.942 1.353 ( -0.294 -0.604 -1.306) 1.468 1.397 ( 0.036 0.151 1.290) 1.299 1.413 ( 0.364 1.041 0.297) 1.142 1.538 ( 0.055 0.179 -0.300) 0.354 1.558 ( -0.422 0.825 0.627) 1.119 1.589 ( 0.441 -0.010 -0.378) 0.581 1.595 ( -0.351 -0.071 0.722) 0.806 1.618 ( 0.123 -1.042 1.453) 1.792 1.624 ( 0.342 0.184 0.186) 0.431 1.672 ( 1.061 -0.218 -2.203) 2.455 1.694 ( 0.179 0.392 -2.745) 2.778 1.810 ( -0.722 -0.533 1.773) 1.987 1.825 ( 0.173 -1.231 0.417) 1.312 1.876 ( -0.577 -0.697 -0.092) 0.909 1.895 ( -0.173 -0.554 -1.605) 1.706 1.916 ( -0.399 -0.107 0.193) 0.456 1.944 ( -0.214 -0.571 -0.916) 1.101 1.951 ( -0.761 -0.379 1.231) 1.496 1.962 ( -0.906 -1.202 2.475) 2.897 1.979 ( -0.019 -0.586 -1.129) 1.272 2.034 ( 0.104 0.707 -2.009) 2.132 2.074 ( -0.871 -0.453 1.658) 1.927 2.096 ( 0.202 -0.240 -1.041) 1.087 2.137 ( -0.521 0.522 0.400) 0.839 2.166 ( -0.049 0.272 -0.887) 0.929 2.178 ( -1.059 0.078 3.372) 3.535 2.271 ( -0.379 -0.515 -1.963) 2.065 2.859 ( -0.200 -0.156 2.015) 2.031 2.893 ( 0.283 0.039 -0.480) 0.558 2.902 ( 0.206 0.225 -0.501) 0.586 2.923 ( 0.058 0.264 -1.195) 1.225 2.932 ( 0.314 0.536 0.173) 0.645 2.951 ( 0.165 0.745 0.180) 0.784 3.142 ( -0.040 0.077 0.009) 0.087 3.166 ( 0.045 -0.278 -0.918) 0.960 3.250 ( -0.467 -0.239 2.954) 3.000 3.285 ( -0.045 -0.041 0.695) 0.697 3.289 ( 0.519 -0.009 -1.051) 1.172 3.311 ( 0.535 -0.140 -1.257) 1.374 3.861 ( -0.288 -0.615 -0.569) 0.886 3.868 ( -0.484 -0.370 -0.760) 0.974 3.935 ( -0.894 0.111 2.964) 3.098 3.998 ( 0.530 0.227 -3.141) 3.193 4.106 ( -0.167 -0.082 1.857) 1.866 4.128 ( 0.655 -0.495 -0.694) 1.075 5.246 ( -2.170 -0.647 5.896) 6.316 5.319 ( 0.093 0.028 0.394) 0.405 5.331 ( 0.775 0.930 -0.945) 1.536 5.377 ( -1.964 -3.059 -0.346) 3.651 5.421 ( -1.621 -0.910 -3.125) 3.636 5.459 ( -5.189 -1.252 -0.086) 5.339 6.247 ( 1.482 -1.596 1.074) 2.428 6.275 ( -0.759 0.140 -1.419) 1.615 6.382 ( -0.427 -1.479 -0.137) 1.545 6.410 ( -0.701 -2.515 -0.416) 2.644 6.431 ( 0.790 -0.853 0.401) 1.230 6.458 ( -1.044 -0.543 -0.560) 1.303 6.511 ( -0.808 1.007 0.218) 1.309 6.573 ( -1.795 3.281 1.248) 3.942 6.612 ( 1.674 0.972 0.040) 1.936 6.782 ( -4.237 2.081 -0.787) 4.786 6.856 ( 3.647 -4.528 3.181) 6.627 6.986 ( -0.593 -2.601 -3.228) 4.188 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -1.957 0.866 2.552) 3.330 0.429 ( 0.167 1.692 0.471) 1.764 0.500 ( 1.570 2.873 3.387) 4.710 0.517 ( 0.898 3.362 2.260) 4.149 0.556 ( 1.566 1.777 -2.820) 3.683 0.589 ( -0.885 2.175 -3.277) 4.032 0.651 ( 0.809 -0.148 1.246) 1.493 0.687 ( -1.010 0.247 -1.658) 1.957 0.716 ( -0.669 1.495 1.389) 2.148 0.765 ( -0.121 2.198 -2.904) 3.644 0.818 ( -1.333 1.002 3.317) 3.713 0.871 ( 1.520 0.467 -0.408) 1.642 0.915 ( 0.190 1.345 -0.422) 1.422 0.925 ( -0.277 1.912 -2.107) 2.859 0.978 ( -2.418 0.118 0.867) 2.572 0.989 ( 0.969 -1.518 -0.276) 1.822 1.035 ( -0.757 -1.525 1.454) 2.239 1.058 ( 1.019 -2.094 -0.585) 2.401 1.087 ( 0.070 -0.599 1.052) 1.213 1.119 ( -0.276 -1.417 -0.643) 1.580 1.145 ( 0.557 1.391 3.051) 3.399 1.166 ( -0.835 0.927 1.236) 1.756 1.208 ( 2.068 1.145 -2.649) 3.551 1.221 ( -0.127 1.737 -3.864) 4.238 1.321 ( -0.040 -0.905 0.226) 0.934 1.328 ( 0.566 -1.393 0.827) 1.716 1.336 ( -0.258 -1.126 -0.580) 1.292 1.347 ( 0.151 -0.709 -0.809) 1.086 1.400 ( -0.692 0.320 2.110) 2.243 1.415 ( -0.409 0.852 0.869) 1.284 1.535 ( -1.355 0.647 0.651) 1.637 1.548 ( 0.785 0.452 -0.527) 1.048 1.590 ( -0.328 0.079 0.235) 0.411 1.597 ( 0.141 0.316 0.170) 0.385 1.622 ( -0.286 -1.364 1.089) 1.769 1.636 ( 0.549 -0.235 0.137) 0.612 1.680 ( 0.828 -0.609 -2.263) 2.485 1.687 ( 0.576 0.225 -2.951) 3.015 1.809 ( -0.333 -1.016 1.988) 2.257 1.828 ( -0.027 -1.247 0.134) 1.254 1.874 ( 0.608 -0.793 -0.803) 1.282 1.882 ( -0.288 -0.587 -1.073) 1.257 1.915 ( 0.119 -0.496 0.778) 0.930 1.934 ( -0.255 -0.388 -0.831) 0.952 1.945 ( -0.538 -0.093 1.634) 1.723 1.963 ( -0.658 -0.537 3.036) 3.153 1.978 ( 0.410 -0.505 -1.225) 1.387 2.026 ( 0.652 -0.321 -2.967) 3.054 2.067 ( -0.622 -0.259 1.671) 1.802 2.097 ( 0.401 -0.566 -1.112) 1.311 2.135 ( -0.155 0.938 1.025) 1.398 2.161 ( 0.250 0.362 -1.603) 1.662 2.185 ( -0.141 0.230 3.945) 3.955 2.253 ( -0.162 -0.060 -2.513) 2.519 2.865 ( -0.313 -0.168 2.151) 2.181 2.898 ( 0.296 0.204 -0.193) 0.408 2.902 ( -0.051 0.294 -0.431) 0.524 2.914 ( -0.071 0.255 -1.981) 1.999 2.940 ( 0.004 0.552 0.716) 0.904 2.951 ( 0.063 0.717 -0.248) 0.761 3.147 ( 0.348 0.004 0.298) 0.458 3.160 ( -0.102 -0.105 -1.147) 1.156 3.252 ( -0.767 -0.375 2.785) 2.913 3.286 ( -0.306 -0.095 1.127) 1.172 3.296 ( 0.753 -0.266 -1.392) 1.605 3.314 ( 0.360 -0.310 -1.292) 1.376 3.855 ( -0.077 -0.292 -0.342) 0.457 3.862 ( 0.240 -0.305 -0.833) 0.919 3.934 ( -0.637 0.144 2.956) 3.028 3.995 ( 0.800 0.188 -3.268) 3.370 4.110 ( -0.368 -0.400 1.844) 1.922 4.134 ( 0.238 -0.466 -0.679) 0.857 5.236 ( -1.551 -1.273 5.696) 6.039 5.329 ( 0.903 -1.398 -1.759) 2.422 5.338 ( 0.329 0.398 0.051) 0.518 5.355 ( -0.234 1.072 -0.542) 1.223 5.388 ( -1.839 -0.260 -0.542) 1.935 5.412 ( 1.885 -1.049 -1.793) 2.805 6.254 ( -0.401 -0.529 0.616) 0.906 6.265 ( -0.040 -0.889 -0.384) 0.969 6.386 ( 0.481 -1.636 0.032) 1.705 6.392 ( -0.328 -1.736 -0.902) 1.984 6.444 ( -0.340 0.200 -0.013) 0.395 6.445 ( 0.946 -0.450 -0.687) 1.253 6.523 ( 0.803 1.853 1.268) 2.385 6.539 ( -0.803 2.690 -0.085) 2.809 6.644 ( 0.648 1.950 3.094) 3.714 6.712 ( -1.217 -0.355 -3.004) 3.261 6.907 ( -0.002 -5.044 2.771) 5.756 6.969 ( 0.266 -5.098 -3.009) 5.926 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -3.756 1.784 2.218) 4.713 0.375 ( -2.433 1.596 -1.679) 3.360 0.449 ( -7.588 3.331 -4.911) 9.633 0.521 ( -0.460 1.942 2.550) 3.239 0.550 ( -0.489 2.553 3.524) 4.379 0.596 ( -0.854 2.061 -1.158) 2.514 0.656 ( -0.622 0.368 -0.553) 0.910 0.674 ( 0.210 -0.505 1.254) 1.368 0.724 ( 0.604 0.983 1.333) 1.763 0.748 ( -0.182 2.008 -1.827) 2.721 0.815 ( -0.507 0.813 2.621) 2.791 0.880 ( -2.129 0.851 0.729) 2.406 0.889 ( -0.998 1.181 -1.596) 2.222 0.905 ( -0.271 1.433 -1.671) 2.218 0.938 ( -0.806 -0.013 -0.537) 0.969 1.006 ( 0.435 -1.408 -0.152) 1.481 1.044 ( 1.180 -0.905 0.449) 1.554 1.072 ( 0.121 -0.993 -0.338) 1.056 1.093 ( 0.276 -1.668 1.160) 2.051 1.129 ( 1.176 -0.913 -0.014) 1.488 1.163 ( 0.653 1.193 1.802) 2.258 1.178 ( 0.687 0.384 1.681) 1.856 1.198 ( -0.303 1.662 -3.867) 4.220 1.229 ( 0.948 0.827 -2.307) 2.627 1.315 ( -0.274 -1.041 0.372) 1.139 1.331 ( -0.624 -0.402 -0.237) 0.779 1.340 ( 0.288 -1.093 -0.505) 1.238 1.344 ( 0.244 -0.762 0.171) 0.818 1.391 ( -0.959 0.604 1.573) 1.939 1.408 ( -0.516 0.416 0.396) 0.772 1.516 ( -0.726 0.403 1.041) 1.331 1.566 ( 0.568 0.128 0.289) 0.650 1.583 ( -0.311 0.197 -0.327) 0.492 1.596 ( -0.230 0.283 0.689) 0.779 1.619 ( -0.525 -0.806 0.895) 1.314 1.641 ( -0.047 0.147 0.088) 0.178 1.683 ( 0.706 -0.124 -3.245) 3.323 1.689 ( 0.868 0.086 -2.296) 2.456 1.815 ( 0.166 -1.532 0.670) 1.681 1.826 ( -0.420 -0.986 1.245) 1.643 1.879 ( 0.419 -1.338 -0.685) 1.560 1.888 ( 1.029 0.125 -0.818) 1.320 1.925 ( 0.123 -0.933 1.258) 1.571 1.928 ( 0.269 -0.037 -0.719) 0.768 1.948 ( 0.197 -0.218 0.998) 1.041 1.966 ( 0.120 -0.277 1.006) 1.051 1.980 ( 0.213 -0.231 -0.155) 0.350 2.033 ( 0.950 -0.173 -2.158) 2.364 2.066 ( -0.259 -0.168 1.556) 1.586 2.101 ( 0.446 -0.630 -0.837) 1.139 2.139 ( 0.279 0.385 0.560) 0.735 2.165 ( 0.657 0.425 -1.111) 1.359 2.203 ( -0.106 -0.219 4.096) 4.103 2.247 ( 0.806 0.171 -2.580) 2.709 2.867 ( -0.498 -0.359 2.158) 2.244 2.894 ( -0.313 0.126 -0.492) 0.597 2.903 ( 0.239 0.422 -0.083) 0.492 2.906 ( 0.113 0.223 -1.374) 1.396 2.934 ( -0.615 0.314 0.282) 0.746 2.954 ( 0.121 1.014 -0.170) 1.035 3.151 ( 0.119 -0.164 -0.615) 0.647 3.159 ( 0.427 0.036 -0.327) 0.539 3.247 ( -0.894 -0.261 2.296) 2.477 3.284 ( -0.446 0.027 1.159) 1.242 3.303 ( 0.553 -0.143 -1.649) 1.745 3.313 ( 0.139 -0.263 -1.253) 1.288 3.857 ( 0.511 -0.304 -0.306) 0.669 3.867 ( 0.593 -0.487 -0.600) 0.974 3.938 ( -0.324 0.119 2.544) 2.568 3.999 ( 1.090 0.306 -3.061) 3.264 4.107 ( -0.763 -0.625 1.548) 1.836 4.132 ( -0.094 -0.229 -0.747) 0.787 5.246 ( -0.302 -1.765 6.584) 6.824 5.326 ( -1.056 0.720 -0.865) 1.543 5.336 ( -0.006 -0.738 -0.250) 0.779 5.355 ( 0.635 -0.431 0.281) 0.818 5.400 ( 3.413 -1.189 -1.743) 4.012 5.483 ( 5.816 -1.367 -1.514) 6.164 6.241 ( -1.535 0.218 1.296) 2.020 6.268 ( 0.189 -1.967 -0.806) 2.134 6.383 ( 0.224 -1.233 -0.396) 1.314 6.409 ( 1.327 -2.179 0.247) 2.563 6.440 ( -0.244 -0.743 -0.533) 0.946 6.467 ( 1.463 -0.133 -0.937) 1.743 6.510 ( -0.139 1.835 -0.301) 1.865 6.575 ( 1.761 1.604 1.206) 2.670 6.623 ( -2.531 -0.793 -0.285) 2.667 6.753 ( 4.505 3.454 0.975) 5.760 6.890 ( -2.687 -3.927 2.600) 5.422 6.966 ( 1.135 -3.021 -3.562) 4.807 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( -8.112 5.477 -1.653) 9.927 0.289 ( -4.393 4.058 4.937) 7.754 0.367 ( 1.415 -1.552 -6.594) 6.920 0.493 ( -1.834 3.499 -1.447) 4.207 0.517 ( -4.479 2.738 3.155) 6.125 0.582 ( 0.258 0.108 1.906) 1.926 0.643 ( -0.725 1.133 -0.124) 1.351 0.674 ( -0.477 1.042 -0.404) 1.215 0.733 ( -0.459 -0.178 1.638) 1.711 0.744 ( 0.526 1.444 -0.852) 1.757 0.813 ( -0.731 0.402 1.452) 1.675 0.839 ( -1.792 1.268 0.885) 2.366 0.858 ( -1.788 0.760 0.592) 2.031 0.903 ( 0.325 1.422 -2.061) 2.525 0.940 ( 2.556 -0.169 -3.237) 4.128 0.995 ( -1.703 -1.483 0.673) 2.357 1.056 ( -0.050 -0.954 -0.006) 0.955 1.086 ( 1.134 0.382 0.115) 1.202 1.114 ( 1.181 -1.635 0.741) 2.148 1.148 ( 0.553 -0.817 -0.243) 1.016 1.178 ( 0.355 0.272 -2.008) 2.057 1.185 ( 0.167 0.015 1.776) 1.784 1.204 ( 1.186 0.589 0.688) 1.492 1.224 ( -0.483 0.498 -1.255) 1.434 1.304 ( -0.859 -0.174 -0.566) 1.043 1.318 ( -0.208 -0.969 0.703) 1.215 1.349 ( -0.036 -0.351 0.755) 0.833 1.351 ( 0.691 -0.341 0.130) 0.781 1.383 ( -0.262 0.383 0.125) 0.481 1.401 ( -0.027 -0.017 -0.830) 0.830 1.516 ( -0.038 0.388 1.735) 1.778 1.572 ( -0.512 0.381 -0.133) 0.652 1.573 ( 0.045 0.064 0.457) 0.464 1.597 ( -0.164 0.005 0.785) 0.802 1.613 ( -0.438 -0.475 1.216) 1.377 1.635 ( -0.503 0.402 -0.543) 0.843 1.680 ( 0.648 0.321 -3.414) 3.490 1.692 ( 0.516 0.653 -2.058) 2.220 1.816 ( -0.091 -1.064 -0.140) 1.076 1.828 ( -0.186 -0.871 1.747) 1.960 1.887 ( 0.578 -1.539 -0.550) 1.733 1.907 ( 1.178 0.510 -0.459) 1.363 1.930 ( 0.199 -0.871 0.435) 0.994 1.940 ( 0.807 -0.337 -0.635) 1.081 1.960 ( 0.325 -0.471 1.235) 1.361 1.976 ( 0.710 -0.691 -0.198) 1.010 1.988 ( 0.347 0.033 0.720) 0.800 2.036 ( 0.357 -0.023 -1.947) 1.980 2.070 ( -0.098 -0.272 1.777) 1.800 2.107 ( 0.591 -0.476 -0.668) 1.011 2.150 ( 0.483 -0.097 0.139) 0.512 2.170 ( 0.262 0.152 -0.791) 0.847 2.213 ( -1.021 -0.734 4.246) 4.428 2.255 ( 1.143 -0.072 -2.303) 2.572 2.871 ( -0.100 -0.918 2.193) 2.380 2.891 ( 0.270 -0.003 -0.290) 0.396 2.903 ( 0.291 0.062 -1.249) 1.284 2.905 ( -0.267 0.157 0.534) 0.618 2.925 ( -0.330 0.250 0.210) 0.464 2.951 ( -0.248 0.733 -0.490) 0.916 3.155 ( 0.460 -0.425 -0.532) 0.822 3.163 ( 0.225 -0.072 -0.592) 0.637 3.242 ( -0.669 0.040 2.145) 2.248 3.281 ( -0.419 0.222 1.131) 1.226 3.299 ( 0.053 0.060 -2.162) 2.164 3.310 ( 0.134 -0.034 -1.149) 1.157 3.870 ( 0.882 -0.675 -0.334) 1.160 3.876 ( 0.454 -0.809 -0.212) 0.951 3.944 ( -0.148 0.158 2.098) 2.109 4.005 ( 0.733 0.360 -2.983) 3.093 4.095 ( -1.086 -0.457 1.434) 1.856 4.124 ( -0.219 0.045 -0.876) 0.904 5.286 ( 0.767 -1.088 4.166) 4.373 5.303 ( -0.605 0.526 -1.155) 1.406 5.345 ( 0.738 -2.944 5.011) 5.858 5.378 ( 0.425 -4.347 3.698) 5.723 5.493 ( 6.903 -3.736 -2.797) 8.333 5.616 ( 8.071 -4.028 -1.947) 9.228 6.202 ( -3.347 0.583 2.739) 4.364 6.247 ( -1.538 -2.574 -2.660) 4.008 6.393 ( 0.623 -1.662 -0.150) 1.781 6.422 ( -0.496 -1.191 -0.118) 1.295 6.439 ( 0.844 -1.490 0.302) 1.739 6.488 ( 0.288 -2.112 -0.685) 2.238 6.527 ( 1.419 1.243 0.306) 1.912 6.563 ( -1.891 -0.554 -0.103) 1.974 6.601 ( -0.215 2.129 0.134) 2.144 6.765 ( -5.842 -3.901 -1.206) 7.128 6.897 ( 2.909 6.021 3.736) 7.659 6.997 ( 4.645 5.412 -5.508) 9.011 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( -1.154 5.858 -2.355) 6.418 0.332 ( 0.839 2.158 -5.743) 6.193 0.371 ( -0.487 5.253 4.272) 6.788 0.482 ( 0.680 1.861 -5.798) 6.127 0.571 ( 0.229 0.317 2.535) 2.565 0.610 ( 0.741 0.740 -1.228) 1.614 0.659 ( -0.029 -1.711 2.421) 2.964 0.685 ( 0.470 0.387 0.988) 1.160 0.732 ( -0.510 0.856 2.050) 2.279 0.756 ( -0.664 0.217 0.100) 0.705 0.809 ( -0.621 0.404 2.259) 2.378 0.828 ( -2.265 -0.390 3.111) 3.868 0.874 ( 1.035 1.893 -1.629) 2.704 0.900 ( 0.539 1.281 -3.928) 4.167 0.951 ( -1.741 1.188 1.065) 2.361 0.987 ( 2.595 -0.218 -2.301) 3.475 1.073 ( 1.506 0.031 1.954) 2.467 1.089 ( -1.762 0.242 0.218) 1.792 1.106 ( 0.431 -0.983 0.423) 1.154 1.136 ( 0.041 -0.810 -0.347) 0.882 1.165 ( -0.268 -0.561 2.789) 2.857 1.189 ( -0.295 0.082 -1.407) 1.440 1.206 ( -0.387 0.199 -2.242) 2.284 1.226 ( 0.575 0.181 -2.099) 2.184 1.301 ( -0.411 -0.269 0.234) 0.544 1.303 ( 0.458 -0.273 -0.006) 0.534 1.342 ( -0.165 -0.551 0.511) 0.770 1.354 ( 0.152 -0.662 -0.391) 0.783 1.382 ( -0.400 0.036 0.636) 0.752 1.398 ( 0.623 0.121 -0.583) 0.862 1.539 ( 0.254 0.556 2.427) 2.503 1.573 ( -0.607 0.602 0.028) 0.855 1.585 ( 0.404 0.222 0.062) 0.465 1.595 ( -0.194 0.085 -0.252) 0.329 1.610 ( -0.340 0.191 1.745) 1.788 1.624 ( -0.284 0.249 -0.741) 0.832 1.691 ( 0.013 1.019 -1.381) 1.716 1.712 ( 0.517 0.757 -1.137) 1.461 1.801 ( 0.273 -0.492 -0.882) 1.047 1.814 ( 0.043 -0.844 -0.002) 0.845 1.879 ( 0.834 -0.573 0.770) 1.272 1.912 ( -0.360 -0.376 -1.415) 1.508 1.921 ( -0.094 -0.099 0.647) 0.661 1.941 ( 0.126 -0.481 -1.122) 1.228 1.949 ( -0.561 -0.802 0.949) 1.363 1.967 ( 0.112 -0.839 0.138) 0.857 1.991 ( -0.787 -0.199 0.637) 1.032 2.028 ( 1.294 -0.492 -2.480) 2.840 2.073 ( -0.294 -0.102 2.380) 2.400 2.107 ( 0.242 -0.073 -0.895) 0.930 2.154 ( -0.090 -0.110 0.087) 0.167 2.161 ( 0.113 -0.342 -0.514) 0.627 2.189 ( -1.452 -0.703 4.378) 4.666 2.257 ( 0.769 -0.551 -2.387) 2.568 2.862 ( -0.858 -0.158 2.428) 2.580 2.899 ( 0.168 0.224 -0.303) 0.412 2.899 ( -0.272 0.098 -0.129) 0.317 2.908 ( 1.170 -0.009 -1.559) 1.949 2.928 ( -0.141 0.150 0.693) 0.723 2.944 ( -0.115 0.215 -0.836) 0.871 3.147 ( -0.001 -0.404 0.060) 0.409 3.159 ( 0.191 -0.168 -1.330) 1.354 3.247 ( -0.512 0.379 2.464) 2.545 3.287 ( -0.186 0.354 1.057) 1.130 3.292 ( 0.141 0.175 -1.948) 1.961 3.309 ( 0.229 0.060 -1.005) 1.033 3.860 ( -0.145 -0.771 -0.297) 0.839 3.864 ( 0.441 -0.813 -0.686) 1.152 3.948 ( -0.718 -0.115 2.541) 2.643 4.002 ( 0.526 0.005 -2.749) 2.799 4.094 ( 0.036 0.177 1.578) 1.588 4.119 ( -0.084 0.105 -0.943) 0.953 5.268 ( -1.312 -1.870 6.444) 6.837 5.311 ( -0.084 1.227 0.969) 1.566 5.317 ( 0.312 0.524 -1.106) 1.263 5.365 ( 0.766 -0.438 0.104) 0.888 5.474 ( 1.630 -5.524 -0.621) 5.793 5.508 ( -1.520 -6.795 -3.288) 7.700 6.150 ( -1.655 -0.303 2.707) 3.187 6.217 ( 2.404 -1.437 -3.850) 4.761 6.362 ( 0.110 -1.774 1.997) 2.674 6.393 ( -0.586 -1.262 -0.921) 1.668 6.406 ( -1.729 -1.330 2.775) 3.530 6.468 ( 1.593 0.388 -2.845) 3.283 6.535 ( 0.808 -1.899 0.518) 2.128 6.555 ( -1.081 -1.717 -1.169) 2.342 6.621 ( 0.918 0.859 2.900) 3.161 6.692 ( -1.045 4.049 -3.773) 5.633 7.063 ( -0.766 4.433 4.131) 6.107 7.140 ( 0.929 1.593 -3.088) 3.597 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 4.389 6.079 -2.287) 7.839 0.365 ( 4.303 3.793 -1.741) 5.995 0.422 ( 2.966 4.536 4.316) 6.928 0.474 ( 1.500 2.655 -4.981) 5.840 0.600 ( 1.264 -0.253 1.156) 1.732 0.622 ( 0.582 0.114 -1.622) 1.727 0.662 ( 0.062 -1.427 -0.036) 1.429 0.705 ( -0.308 -0.932 1.524) 1.813 0.741 ( 0.628 0.642 2.011) 2.203 0.765 ( 1.620 1.773 0.871) 2.555 0.803 ( -0.339 -1.031 1.717) 2.031 0.829 ( 0.730 -0.287 2.415) 2.539 0.894 ( 1.610 2.341 -1.362) 3.151 0.909 ( 1.702 1.228 -1.490) 2.574 0.935 ( 0.266 1.830 -0.868) 2.043 1.011 ( 0.489 -0.919 -1.072) 1.494 1.042 ( -2.175 0.082 -0.302) 2.198 1.099 ( -1.527 0.426 0.149) 1.592 1.107 ( 0.432 0.041 1.937) 1.985 1.124 ( -0.465 -0.370 -1.595) 1.702 1.162 ( -1.768 0.055 1.750) 2.489 1.182 ( -0.097 -1.017 0.986) 1.420 1.206 ( 1.121 0.589 -0.609) 1.405 1.233 ( 1.388 -0.413 -2.720) 3.081 1.288 ( -0.544 -0.004 -0.018) 0.544 1.303 ( -0.485 -0.623 -0.254) 0.830 1.338 ( -0.472 -0.506 0.110) 0.701 1.348 ( -0.390 -0.923 -0.302) 1.046 1.386 ( 0.357 -0.259 0.637) 0.775 1.415 ( 1.193 0.620 -0.522) 1.442 1.552 ( -0.326 0.878 0.810) 1.239 1.565 ( 0.283 0.551 0.925) 1.113 1.588 ( -0.076 0.282 -0.101) 0.309 1.595 ( 0.109 0.069 0.131) 0.184 1.611 ( -0.586 0.176 1.613) 1.725 1.622 ( 0.276 -0.034 -0.434) 0.515 1.677 ( -0.351 0.992 -1.208) 1.602 1.712 ( -0.154 0.112 -1.540) 1.552 1.797 ( -0.352 -0.906 -0.162) 0.985 1.810 ( -0.257 -0.814 -0.731) 1.124 1.886 ( -0.969 -0.156 0.410) 1.064 1.891 ( -0.423 -0.578 -0.776) 1.056 1.921 ( -0.204 -0.002 0.045) 0.209 1.936 ( 0.044 -0.578 -0.890) 1.062 1.944 ( -0.507 -0.992 1.122) 1.581 1.959 ( -1.368 -0.691 1.776) 2.346 1.977 ( -0.105 -0.042 -1.153) 1.159 2.044 ( 0.903 -0.380 -2.042) 2.265 2.073 ( -0.717 -0.217 1.853) 1.999 2.100 ( -0.361 -0.027 -0.978) 1.043 2.145 ( -0.476 -0.382 -0.118) 0.621 2.168 ( 0.381 -0.027 -0.056) 0.386 2.184 ( -1.068 -0.051 3.968) 4.110 2.261 ( 0.556 -0.990 -1.988) 2.289 2.856 ( -0.624 0.042 2.116) 2.206 2.895 ( 0.042 0.172 -0.506) 0.536 2.904 ( 0.392 0.348 -0.519) 0.738 2.922 ( 0.660 0.122 -0.751) 1.007 2.934 ( 0.493 0.040 -0.176) 0.525 2.949 ( 0.643 0.117 -0.080) 0.658 3.145 ( -0.125 -0.079 -0.053) 0.157 3.159 ( 0.269 -0.410 -0.991) 1.105 3.248 ( -0.692 0.248 2.623) 2.724 3.288 ( -0.253 0.300 1.056) 1.126 3.288 ( 0.299 0.105 -1.706) 1.735 3.308 ( 0.180 -0.016 -1.090) 1.105 3.854 ( -0.238 -0.711 -0.383) 0.842 3.865 ( 0.012 -0.720 -0.703) 1.006 3.943 ( -0.997 0.089 2.717) 2.896 4.002 ( 0.684 -0.079 -2.621) 2.710 4.101 ( -0.140 0.046 1.619) 1.626 4.115 ( 0.249 -0.051 -1.030) 1.061 5.255 ( -2.364 -0.795 4.878) 5.478 5.319 ( 0.212 1.108 0.761) 1.360 5.334 ( 1.661 0.586 -0.701) 1.896 5.358 ( -1.141 -1.148 -2.432) 2.921 5.439 ( -2.716 -4.012 -2.284) 5.356 5.471 ( -1.975 -4.833 1.215) 5.361 6.166 ( 1.845 -0.584 1.695) 2.573 6.252 ( 2.008 -2.666 -3.680) 4.968 6.363 ( -1.398 -1.809 2.681) 3.523 6.368 ( -0.629 -1.330 -0.247) 1.492 6.410 ( 0.685 -0.812 1.604) 1.923 6.471 ( -0.327 0.007 -2.035) 2.061 6.543 ( 1.694 -0.619 -1.309) 2.228 6.570 ( 0.773 0.253 1.026) 1.310 6.646 ( -0.783 1.722 1.121) 2.199 6.667 ( 1.937 -1.433 -1.380) 2.777 7.000 ( -6.938 4.021 2.888) 8.523 7.071 ( -5.606 1.251 -2.464) 6.250 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 5.595 4.772 -2.133) 7.657 0.466 ( 4.041 4.490 1.695) 6.274 0.480 ( 3.271 2.865 -1.990) 4.783 0.523 ( 3.371 2.094 2.316) 4.595 0.602 ( -1.743 0.826 1.339) 2.348 0.626 ( 0.610 0.933 -0.117) 1.121 0.662 ( 0.039 -0.679 -1.539) 1.683 0.699 ( -0.371 -0.138 0.148) 0.422 0.758 ( 0.061 1.551 1.715) 2.313 0.798 ( 1.581 -0.162 -1.942) 2.509 0.834 ( 1.632 0.492 1.535) 2.294 0.845 ( -0.247 -0.223 1.617) 1.651 0.922 ( 1.607 1.714 -0.681) 2.446 0.941 ( 1.927 0.693 -0.352) 2.078 0.955 ( 1.922 1.372 -1.776) 2.955 0.999 ( -1.127 -1.579 0.735) 2.074 1.012 ( -1.065 -0.174 -0.501) 1.190 1.056 ( -2.235 -0.361 -0.097) 2.266 1.088 ( -1.168 -0.700 -0.893) 1.629 1.124 ( -1.893 -0.086 -0.297) 1.918 1.142 ( 0.712 1.242 3.253) 3.554 1.184 ( -0.629 -0.613 2.418) 2.572 1.222 ( 0.771 1.456 -1.277) 2.084 1.250 ( 1.237 0.385 -2.752) 3.042 1.285 ( 0.142 -0.857 0.666) 1.095 1.297 ( 0.464 -0.693 -0.959) 1.271 1.325 ( -0.821 -0.807 0.214) 1.171 1.339 ( -0.246 -0.827 -1.053) 1.361 1.397 ( 0.234 -0.129 1.479) 1.503 1.432 ( 0.575 0.791 -0.305) 1.024 1.550 ( 0.308 0.952 -0.480) 1.110 1.573 ( -0.517 0.597 0.573) 0.976 1.589 ( 0.106 0.183 0.727) 0.757 1.594 ( -0.091 0.033 0.266) 0.284 1.604 ( -0.585 -0.404 0.992) 1.220 1.625 ( 0.158 -0.098 -0.128) 0.225 1.672 ( 0.341 0.281 -1.382) 1.451 1.694 ( -0.518 -0.582 -1.812) 1.972 1.788 ( -0.555 -1.338 0.325) 1.485 1.803 ( 0.082 -0.974 -1.077) 1.454 1.866 ( -0.603 -0.388 -0.151) 0.732 1.880 ( -0.886 -0.694 0.465) 1.218 1.914 ( -0.426 -0.083 0.025) 0.435 1.933 ( -0.198 -0.470 -0.451) 0.681 1.938 ( -0.576 -0.859 1.314) 1.672 1.948 ( -0.427 -0.124 1.851) 1.904 1.970 ( 0.024 -0.051 -1.316) 1.318 2.039 ( -0.237 -0.273 -2.551) 2.576 2.066 ( -0.728 -0.298 1.390) 1.597 2.089 ( -0.193 -0.374 -1.011) 1.095 2.140 ( -0.031 -0.243 0.373) 0.446 2.172 ( 0.078 0.205 -0.253) 0.335 2.184 ( -0.796 0.435 3.597) 3.710 2.258 ( 0.114 -0.712 -1.784) 1.924 2.859 ( -0.207 0.101 2.129) 2.141 2.895 ( 0.163 0.039 -0.274) 0.321 2.907 ( 0.299 0.374 -0.863) 0.987 2.927 ( 0.290 0.102 -1.643) 1.672 2.942 ( 0.377 0.411 0.369) 0.668 2.960 ( 0.357 0.175 0.155) 0.426 3.144 ( 0.041 0.115 0.000) 0.122 3.158 ( 0.135 -0.447 -0.850) 0.970 3.246 ( -0.770 -0.118 2.683) 2.794 3.285 ( 0.051 0.023 -0.684) 0.686 3.288 ( -0.038 -0.058 0.105) 0.126 3.307 ( 0.216 -0.265 -0.990) 1.048 3.849 ( -0.044 -0.472 -0.316) 0.570 3.860 ( -0.143 -0.411 -0.696) 0.821 3.938 ( -0.897 0.166 2.942) 3.080 4.001 ( 0.518 -0.032 -2.922) 2.968 4.103 ( -0.452 -0.187 1.700) 1.769 4.119 ( 0.489 -0.380 -0.854) 1.055 5.230 ( -2.115 -0.807 3.786) 4.411 5.300 ( -1.310 -2.143 -3.797) 4.553 5.334 ( -0.129 0.162 0.868) 0.892 5.367 ( 1.647 1.333 -0.315) 2.143 5.402 ( -0.434 -1.045 -0.684) 1.322 5.430 ( -2.433 -1.168 0.665) 2.780 6.206 ( 0.993 -2.415 0.690) 2.701 6.246 ( -0.932 -2.255 -1.759) 3.008 6.349 ( -0.889 -2.014 1.962) 2.949 6.372 ( 1.079 -0.545 -0.774) 1.435 6.431 ( 0.634 0.552 0.669) 1.074 6.463 ( 0.600 0.240 0.109) 0.656 6.540 ( -1.019 2.414 -0.599) 2.688 6.619 ( 1.809 -0.484 -2.554) 3.166 6.623 ( 0.423 1.522 0.776) 1.760 6.729 ( 2.975 -5.658 2.128) 6.737 6.851 ( -8.092 2.731 1.028) 8.602 6.940 ( -5.592 -1.699 -1.671) 6.078 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -0.031 3.785 -0.096) 3.787 0.475 ( -1.065 2.534 -1.352) 3.063 0.562 ( 1.897 2.632 1.619) 3.626 0.572 ( -0.834 2.090 2.119) 3.091 0.588 ( 1.098 1.370 0.720) 1.897 0.639 ( 1.075 2.098 -1.805) 2.969 0.652 ( 0.012 0.147 0.162) 0.219 0.686 ( -0.697 -0.140 -1.733) 1.873 0.756 ( -1.071 2.191 2.021) 3.167 0.805 ( -0.107 1.411 -2.077) 2.513 0.828 ( -1.384 -0.042 2.317) 2.699 0.873 ( 1.963 -0.257 -1.364) 2.404 0.946 ( 0.382 1.042 0.437) 1.193 0.964 ( -1.116 1.032 -0.723) 1.683 0.970 ( 0.223 0.375 0.058) 0.440 0.976 ( -1.168 -0.345 -0.095) 1.222 1.004 ( 0.472 -1.016 0.705) 1.324 1.024 ( 0.329 -0.786 -0.879) 1.224 1.076 ( 0.045 -0.571 0.353) 0.673 1.097 ( -0.208 -0.741 -1.218) 1.441 1.168 ( -0.133 0.681 3.944) 4.004 1.181 ( -0.956 0.412 2.819) 3.005 1.236 ( 1.499 1.416 -1.631) 2.630 1.248 ( 0.198 1.049 -3.535) 3.693 1.297 ( 0.534 -1.375 0.629) 1.603 1.306 ( 0.704 -0.567 -0.276) 0.946 1.309 ( -0.669 -1.419 -0.524) 1.654 1.331 ( 0.076 -0.829 -1.456) 1.677 1.406 ( -0.312 0.251 2.095) 2.133 1.432 ( -0.537 0.739 0.041) 0.914 1.549 ( -1.454 0.645 0.331) 1.624 1.560 ( 0.736 0.594 -0.623) 1.133 1.584 ( -0.937 -0.715 1.290) 1.747 1.603 ( 0.353 0.240 0.404) 0.588 1.605 ( 0.262 -0.015 0.627) 0.680 1.631 ( 0.808 -0.081 -0.907) 1.217 1.672 ( 0.363 -0.099 -1.232) 1.288 1.685 ( 0.566 -0.571 -2.210) 2.352 1.780 ( -0.245 -1.499 0.161) 1.527 1.802 ( 0.249 -1.225 -0.763) 1.465 1.854 ( -1.111 -0.910 1.148) 1.838 1.875 ( 0.830 -0.104 -0.387) 0.921 1.907 ( -0.380 -0.168 1.012) 1.094 1.927 ( 0.019 -0.352 -0.220) 0.416 1.939 ( -0.095 -0.453 0.520) 0.696 1.954 ( 0.007 -0.396 2.070) 2.108 1.968 ( 0.318 -0.299 -0.853) 0.959 2.020 ( 0.205 -0.367 -3.526) 3.551 2.060 ( -0.459 -0.305 1.338) 1.447 2.084 ( 0.175 -0.545 -0.942) 1.102 2.145 ( 0.079 0.016 1.023) 1.026 2.168 ( -0.045 0.294 -1.195) 1.232 2.190 ( -0.437 0.312 3.975) 4.011 2.251 ( 0.246 -0.084 -2.035) 2.051 2.865 ( -0.369 0.101 2.344) 2.375 2.899 ( 0.304 -0.047 0.110) 0.326 2.906 ( -0.062 0.149 -0.719) 0.737 2.919 ( 0.010 0.238 -2.472) 2.484 2.950 ( -0.145 0.316 0.946) 1.007 2.965 ( 0.277 0.506 -0.372) 0.686 3.146 ( 0.098 -0.028 0.156) 0.186 3.157 ( 0.205 -0.184 -1.014) 1.051 3.244 ( -0.741 -0.377 2.665) 2.791 3.285 ( -0.084 -0.062 0.324) 0.340 3.289 ( 0.490 -0.349 -0.972) 1.143 3.307 ( 0.232 -0.378 -0.949) 1.048 3.849 ( 0.126 -0.215 -0.189) 0.313 3.855 ( 0.091 -0.297 -0.726) 0.790 3.936 ( -0.663 0.109 3.000) 3.075 3.998 ( 0.820 0.076 -3.190) 3.295 4.101 ( -0.600 -0.439 1.683) 1.840 4.124 ( 0.377 -0.467 -0.705) 0.926 5.212 ( -1.262 -0.947 3.205) 3.572 5.275 ( 0.571 -2.611 -2.703) 3.801 5.350 ( 0.850 -0.372 1.692) 1.930 5.383 ( -0.881 0.063 -1.084) 1.399 5.390 ( 0.692 1.690 0.004) 1.826 5.402 ( -0.227 0.473 -0.745) 0.912 6.213 ( -0.257 -3.364 0.463) 3.406 6.224 ( -0.119 -2.169 -0.537) 2.237 6.356 ( 0.546 -1.512 0.855) 1.821 6.378 ( 0.007 0.389 -1.201) 1.263 6.447 ( -0.142 1.108 1.422) 1.808 6.478 ( 0.608 2.021 -0.647) 2.208 6.531 ( 0.714 -0.147 1.416) 1.593 6.575 ( -2.279 0.064 -2.086) 3.091 6.700 ( 3.687 2.880 0.404) 4.696 6.720 ( -3.127 1.555 -1.036) 3.643 6.795 ( 1.306 -5.261 3.567) 6.489 6.859 ( -1.008 -5.259 -2.587) 5.947 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -2.753 2.833 -2.530) 4.691 0.426 ( -3.901 2.775 1.572) 5.039 0.518 ( -4.776 2.621 -1.518) 5.656 0.574 ( -1.935 3.525 -0.366) 4.038 0.585 ( -0.489 0.656 0.057) 0.820 0.647 ( 0.092 1.413 -2.007) 2.456 0.653 ( -0.999 -1.299 0.775) 1.813 0.677 ( 0.259 1.770 2.300) 2.914 0.748 ( -0.671 1.455 2.128) 2.664 0.786 ( -0.692 1.405 -1.007) 1.862 0.821 ( -0.445 -0.198 1.321) 1.408 0.891 ( -0.901 0.090 0.444) 1.008 0.921 ( -2.558 1.458 0.414) 2.974 0.925 ( -0.339 -0.187 -2.027) 2.063 0.946 ( -1.054 1.570 -0.602) 1.985 0.986 ( 0.545 -0.478 0.943) 1.189 1.027 ( 1.505 -0.297 -0.885) 1.771 1.050 ( 1.490 -0.797 0.364) 1.728 1.076 ( 0.089 -0.345 -0.011) 0.356 1.111 ( 1.228 -0.998 0.614) 1.697 1.170 ( -0.920 -0.844 3.108) 3.349 1.185 ( 0.358 0.946 1.674) 1.956 1.230 ( -0.294 1.399 -3.657) 3.926 1.249 ( 0.599 0.870 -2.536) 2.747 1.289 ( -0.276 -1.387 0.046) 1.415 1.317 ( -0.048 -0.753 -0.644) 0.992 1.324 ( 0.542 -0.636 -0.587) 1.021 1.325 ( 1.126 -0.793 -0.117) 1.382 1.403 ( -0.946 0.490 1.899) 2.177 1.416 ( -0.965 0.330 0.079) 1.023 1.529 ( -0.722 0.878 0.966) 1.492 1.571 ( 0.101 0.159 0.374) 0.419 1.577 ( -0.012 -0.601 0.759) 0.968 1.601 ( -0.424 0.493 0.016) 0.650 1.616 ( 0.191 0.191 0.738) 0.786 1.642 ( 0.430 0.012 -0.729) 0.846 1.681 ( 1.057 -0.112 -1.888) 2.167 1.689 ( 0.929 -0.245 -1.821) 2.059 1.783 ( 0.576 -1.290 -0.372) 1.461 1.803 ( -0.130 -1.206 0.598) 1.352 1.846 ( 0.108 -1.479 -0.049) 1.484 1.897 ( 1.226 0.539 -0.166) 1.349 1.910 ( -0.049 -0.516 1.452) 1.542 1.931 ( 0.614 0.148 -1.062) 1.236 1.943 ( 0.237 -0.173 1.011) 1.053 1.960 ( 0.054 -0.540 0.263) 0.603 1.971 ( 0.335 0.007 -0.348) 0.484 2.024 ( 1.242 -0.900 -1.993) 2.515 2.060 ( -0.296 -0.369 1.561) 1.631 2.088 ( 0.578 -0.489 -0.741) 1.060 2.148 ( -0.131 0.387 0.413) 0.581 2.166 ( 0.259 -0.278 -0.522) 0.646 2.198 ( -0.659 -0.210 3.463) 3.531 2.251 ( 0.669 0.152 -2.105) 2.214 2.866 ( -0.642 0.182 2.362) 2.454 2.898 ( -0.275 0.236 -0.666) 0.758 2.906 ( 0.119 -0.104 0.261) 0.305 2.910 ( 0.240 0.139 -2.099) 2.117 2.943 ( -0.703 0.502 0.518) 1.008 2.967 ( 0.003 0.274 -0.443) 0.521 3.147 ( -0.032 -0.260 -0.117) 0.287 3.159 ( 0.445 -0.006 -0.949) 1.048 3.243 ( -0.543 -0.094 2.372) 2.435 3.284 ( -0.201 0.011 0.858) 0.881 3.297 ( 0.776 -0.398 -1.597) 1.819 3.307 ( 0.241 -0.253 -0.848) 0.917 3.851 ( 0.286 -0.223 -0.464) 0.589 3.857 ( 0.328 -0.467 -0.455) 0.729 3.940 ( -0.387 0.100 2.695) 2.725 4.003 ( 1.095 0.014 -3.096) 3.283 4.095 ( -0.735 -0.475 1.570) 1.797 4.126 ( 0.182 -0.278 -0.645) 0.726 5.214 ( -0.229 -1.054 3.986) 4.129 5.294 ( 2.250 -2.289 -2.098) 3.835 5.344 ( -0.859 1.037 -0.262) 1.372 5.374 ( -1.132 1.013 -1.080) 1.863 5.390 ( 0.210 0.342 0.476) 0.623 5.438 ( 3.860 -2.532 -0.079) 4.617 6.210 ( -0.549 -2.680 0.959) 2.899 6.228 ( 0.267 -1.955 -0.961) 2.195 6.361 ( -0.295 -0.960 -0.077) 1.007 6.377 ( 0.526 -0.374 0.232) 0.686 6.429 ( -1.021 -0.157 0.293) 1.074 6.491 ( -0.031 1.822 -1.434) 2.319 6.529 ( -0.724 -0.453 -1.192) 1.466 6.557 ( -0.033 -1.789 3.225) 3.688 6.650 ( -1.793 1.915 -1.358) 2.954 6.770 ( -1.657 -2.956 -0.797) 3.481 6.849 ( 7.113 1.639 1.947) 7.554 6.916 ( 6.281 -1.688 -0.774) 6.549 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -2.648 2.100 -3.852) 5.124 0.365 ( -2.357 3.133 -0.003) 3.921 0.404 ( -3.960 5.577 -2.100) 7.155 0.516 ( -2.129 1.146 -3.380) 4.156 0.573 ( -1.195 0.802 2.172) 2.606 0.620 ( -1.270 1.808 -0.105) 2.212 0.650 ( -0.104 -2.470 0.811) 2.602 0.685 ( -0.923 3.028 3.400) 4.646 0.741 ( -1.190 0.659 2.223) 2.607 0.769 ( -0.539 0.686 -0.895) 1.250 0.818 ( -0.641 -0.285 1.331) 1.504 0.859 ( -2.122 0.608 2.076) 3.030 0.879 ( -1.266 1.207 -0.700) 1.884 0.916 ( 0.097 -0.060 -3.648) 3.650 0.947 ( 1.817 0.950 -1.632) 2.621 0.981 ( -1.571 0.466 1.374) 2.138 1.042 ( 0.923 -0.408 -0.125) 1.017 1.079 ( 1.237 -0.936 0.577) 1.655 1.099 ( 1.210 -0.333 0.456) 1.335 1.131 ( 0.268 -0.579 1.325) 1.471 1.165 ( -1.015 -1.126 2.660) 3.062 1.196 ( 0.673 0.786 -2.872) 3.053 1.218 ( 0.331 0.696 -0.816) 1.123 1.235 ( -0.546 0.529 -2.493) 2.606 1.297 ( 0.530 -0.928 0.491) 1.177 1.300 ( -0.292 -0.184 -1.102) 1.155 1.339 ( 0.395 -0.512 0.100) 0.654 1.344 ( 0.873 -0.465 -0.104) 0.994 1.391 ( -0.842 0.405 1.133) 1.468 1.400 ( -0.532 -0.102 -0.221) 0.585 1.528 ( -0.115 0.756 1.700) 1.864 1.572 ( -0.011 0.093 0.809) 0.815 1.588 ( 0.482 0.098 0.354) 0.606 1.591 ( -0.449 0.563 0.093) 0.726 1.616 ( -0.542 0.198 0.810) 0.994 1.638 ( -0.505 -0.026 -0.697) 0.861 1.687 ( 0.954 0.404 -2.599) 2.797 1.705 ( 0.816 0.229 -0.457) 0.963 1.795 ( 0.818 -0.688 -1.245) 1.641 1.808 ( 0.222 -1.009 1.164) 1.557 1.857 ( 1.020 -1.194 -0.130) 1.575 1.911 ( 0.381 -0.327 -0.150) 0.524 1.920 ( 0.244 0.088 0.793) 0.834 1.938 ( 0.524 -0.068 -0.778) 0.941 1.952 ( 0.048 -0.231 0.696) 0.735 1.963 ( 0.361 -0.563 -0.706) 0.973 1.983 ( 0.938 -0.063 -0.238) 0.970 2.030 ( 0.039 -0.765 -1.269) 1.482 2.065 ( -0.110 -0.226 2.215) 2.229 2.099 ( 0.832 -0.287 -0.673) 1.108 2.149 ( 0.280 0.073 -0.222) 0.365 2.167 ( -0.131 -0.427 -0.127) 0.465 2.197 ( -1.194 -0.758 3.652) 3.917 2.254 ( 0.685 -0.062 -2.226) 2.330 2.864 ( -0.641 0.078 2.383) 2.469 2.894 ( 0.290 0.284 -0.651) 0.767 2.903 ( 0.042 -0.033 -0.999) 1.000 2.907 ( -0.169 0.017 -0.348) 0.387 2.933 ( -0.532 0.431 0.421) 0.804 2.958 ( -0.620 0.029 -0.661) 0.907 3.146 ( 0.050 -0.372 -0.147) 0.402 3.161 ( 0.272 -0.077 -1.142) 1.177 3.245 ( -0.406 0.277 2.294) 2.346 3.285 ( -0.161 0.192 0.952) 0.985 3.299 ( 0.261 -0.077 -1.952) 1.971 3.309 ( 0.279 -0.073 -0.793) 0.844 3.857 ( 0.518 -0.575 -0.662) 1.018 3.861 ( 0.187 -0.639 -0.277) 0.721 3.946 ( -0.295 0.028 2.414) 2.432 4.006 ( 0.612 -0.144 -2.954) 3.020 4.090 ( -0.468 -0.079 1.576) 1.646 4.125 ( -0.025 -0.024 -0.717) 0.718 5.241 ( 0.344 -1.567 6.145) 6.351 5.318 ( -0.063 0.133 -0.957) 0.968 5.331 ( -0.427 0.602 -0.772) 1.067 5.347 ( -0.024 0.336 -0.090) 0.348 5.422 ( 3.019 -3.000 -0.745) 4.321 5.508 ( 2.700 -5.302 -1.472) 6.129 6.188 ( -2.637 -1.561 2.675) 4.068 6.216 ( -0.205 -1.164 -3.186) 3.398 6.355 ( -0.153 -1.570 0.310) 1.607 6.394 ( 0.444 -0.952 0.862) 1.359 6.422 ( -0.411 -0.761 1.340) 1.595 6.467 ( -0.505 -0.212 -2.538) 2.597 6.520 ( -0.151 -1.450 -0.108) 1.462 6.574 ( 0.692 0.743 1.944) 2.194 6.617 ( -1.723 -1.010 -0.353) 2.028 6.727 ( -1.158 0.556 -2.862) 3.137 6.996 ( 5.223 3.722 3.641) 7.375 7.058 ( 7.642 1.351 -2.052) 8.028 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 0.724 0.000 -1.990) 2.118 0.379 ( 1.086 0.000 -5.665) 5.768 0.435 ( 0.076 0.000 2.697) 2.698 0.497 ( 0.426 -0.000 -3.167) 3.196 0.580 ( -0.061 0.000 0.935) 0.937 0.611 ( -0.010 0.000 1.658) 1.658 0.619 ( 0.510 0.000 -2.400) 2.453 0.662 ( -0.830 0.000 -2.524) 2.657 0.742 ( -0.401 0.000 2.330) 2.364 0.776 ( 0.301 0.000 -0.782) 0.837 0.821 ( -1.248 0.000 6.209) 6.333 0.822 ( -3.004 -0.000 3.955) 4.966 0.892 ( 1.124 0.000 -2.338) 2.594 0.918 ( 0.878 -0.000 -2.012) 2.196 0.970 ( -1.239 -0.000 0.428) 1.311 0.985 ( 1.622 0.000 -0.847) 1.830 1.071 ( 1.661 0.000 2.757) 3.218 1.087 ( -1.386 0.000 0.089) 1.389 1.098 ( 1.442 0.000 -0.567) 1.549 1.128 ( -0.659 0.000 -0.123) 0.670 1.158 ( 0.250 0.000 3.631) 3.639 1.192 ( -0.593 0.000 -2.615) 2.681 1.209 ( -0.497 0.000 -2.462) 2.512 1.228 ( 0.250 0.000 -2.463) 2.476 1.298 ( -0.151 -0.000 0.192) 0.244 1.300 ( 0.370 0.000 -0.274) 0.460 1.336 ( -0.096 0.000 0.092) 0.133 1.345 ( 0.073 0.000 -0.536) 0.541 1.383 ( -0.699 0.000 1.024) 1.240 1.400 ( 0.800 0.000 -0.205) 0.825 1.545 ( 0.239 0.000 2.655) 2.666 1.577 ( -0.146 0.000 0.944) 0.955 1.591 ( -0.523 0.000 -1.182) 1.293 1.596 ( -0.015 0.000 -0.345) 0.345 1.612 ( -0.034 0.000 1.691) 1.692 1.628 ( -0.174 -0.000 -0.745) 0.765 1.703 ( 0.299 0.000 -0.737) 0.795 1.718 ( 0.089 0.000 0.449) 0.458 1.798 ( 0.315 0.000 -2.295) 2.317 1.804 ( 0.231 0.000 -0.570) 0.615 1.874 ( 1.158 0.000 0.983) 1.518 1.907 ( -0.309 0.000 -1.440) 1.473 1.924 ( 0.007 0.000 0.388) 0.388 1.932 ( -0.472 0.000 0.769) 0.902 1.943 ( -0.860 0.000 -0.015) 0.860 1.959 ( 0.002 0.000 0.071) 0.072 1.989 ( -0.219 0.000 0.048) 0.224 2.019 ( 1.154 0.000 -2.558) 2.806 2.073 ( -0.332 0.000 2.491) 2.513 2.107 ( 0.327 0.000 -0.915) 0.972 2.153 ( -0.611 0.000 0.009) 0.611 2.157 ( 0.619 0.000 -0.363) 0.718 2.181 ( -1.154 0.000 4.354) 4.504 2.251 ( 0.453 0.000 -2.523) 2.563 2.861 ( -0.840 0.000 2.325) 2.473 2.900 ( -0.227 0.000 -0.163) 0.280 2.901 ( 0.381 0.000 -0.221) 0.441 2.909 ( 1.035 0.000 -1.942) 2.200 2.930 ( -0.280 0.000 0.813) 0.860 2.947 ( -0.029 0.000 -0.821) 0.822 3.143 ( 0.039 0.000 0.203) 0.206 3.158 ( 0.146 0.000 -1.497) 1.504 3.252 ( -0.535 0.000 2.471) 2.529 3.291 ( -0.084 0.000 0.910) 0.914 3.294 ( 0.143 0.000 -1.733) 1.739 3.310 ( 0.197 0.000 -0.817) 0.841 3.852 ( -0.163 0.000 -0.339) 0.376 3.855 ( 0.413 0.000 -0.746) 0.852 3.947 ( -0.728 0.000 2.659) 2.756 4.001 ( 0.578 0.000 -2.752) 2.812 4.096 ( 0.014 0.000 1.569) 1.569 4.120 ( -0.074 0.000 -0.900) 0.904 5.253 ( -0.783 0.000 5.497) 5.552 5.318 ( 0.540 0.000 -1.020) 1.154 5.333 ( 0.236 0.000 0.305) 0.386 5.390 ( 0.848 -0.000 -4.315) 4.397 5.392 ( 0.810 0.000 2.337) 2.473 5.434 ( -1.636 0.000 -1.794) 2.428 6.145 ( -0.909 0.000 2.026) 2.220 6.199 ( 1.553 0.000 -3.331) 3.675 6.342 ( 0.111 0.000 1.999) 2.002 6.377 ( -0.829 0.000 -1.595) 1.798 6.395 ( -1.886 0.000 3.845) 4.283 6.472 ( 2.026 0.000 -3.486) 4.032 6.511 ( 1.446 -0.000 0.782) 1.644 6.534 ( -1.988 0.000 -1.495) 2.487 6.633 ( 0.999 0.000 4.602) 4.709 6.735 ( -0.638 0.000 -5.410) 5.447 7.107 ( -0.497 0.000 3.222) 3.260 7.151 ( 0.508 0.000 -1.118) 1.228 ======================= Grid point 69 (36/40) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 4.548 0.000 -2.386) 5.136 0.406 ( 4.070 -0.000 -2.387) 4.718 0.485 ( 3.125 0.000 2.747) 4.160 0.509 ( 1.972 -0.000 -4.983) 5.358 0.589 ( 0.314 0.000 1.610) 1.640 0.613 ( 0.917 0.000 -2.154) 2.341 0.651 ( 0.399 -0.000 -0.822) 0.914 0.653 ( 2.058 0.000 1.610) 2.613 0.755 ( 0.527 -0.000 2.229) 2.291 0.766 ( -1.085 0.000 0.799) 1.348 0.814 ( 1.433 0.000 0.268) 1.458 0.831 ( -0.491 -0.000 5.212) 5.236 0.919 ( 2.417 0.000 -1.583) 2.889 0.927 ( 1.053 0.000 -1.570) 1.890 0.958 ( -0.000 0.000 -0.251) 0.251 0.997 ( -0.678 0.000 0.669) 0.952 1.044 ( -1.998 0.000 -0.710) 2.120 1.098 ( -1.312 0.000 0.540) 1.418 1.113 ( -0.765 0.000 -2.582) 2.693 1.123 ( 1.350 0.000 3.041) 3.327 1.164 ( -1.500 0.000 1.101) 1.860 1.169 ( -0.812 -0.000 0.992) 1.283 1.215 ( 2.260 0.000 -0.469) 2.309 1.226 ( 0.884 0.000 -2.974) 3.103 1.289 ( -0.224 -0.000 -0.613) 0.652 1.294 ( -0.698 0.000 -0.520) 0.870 1.334 ( -0.108 -0.000 -0.241) 0.264 1.335 ( -0.803 0.000 0.086) 0.808 1.383 ( 0.180 0.000 0.888) 0.906 1.422 ( 1.345 0.000 -0.498) 1.434 1.566 ( -0.489 0.000 -0.342) 0.597 1.569 ( 0.581 -0.000 2.844) 2.903 1.592 ( 0.368 -0.000 0.250) 0.445 1.594 ( 0.021 0.000 -0.753) 0.753 1.613 ( -0.859 0.000 1.759) 1.958 1.624 ( 0.110 0.000 -0.933) 0.939 1.692 ( -0.881 -0.000 -0.599) 1.065 1.707 ( -0.948 0.000 -0.875) 1.290 1.787 ( -0.448 0.000 -1.162) 1.246 1.800 ( -0.104 0.000 -1.331) 1.335 1.881 ( -0.980 0.000 -2.259) 2.463 1.888 ( -0.637 0.000 2.106) 2.200 1.924 ( -0.770 0.000 0.719) 1.054 1.928 ( -0.082 0.000 0.781) 0.785 1.930 ( 0.074 -0.000 -0.532) 0.537 1.953 ( -0.772 0.000 1.125) 1.364 1.986 ( -0.181 0.000 -0.417) 0.455 2.031 ( 1.093 0.000 -2.688) 2.901 2.072 ( -0.774 0.000 1.895) 2.047 2.100 ( -0.469 0.000 -1.119) 1.213 2.140 ( -0.589 0.000 0.057) 0.592 2.168 ( 0.597 0.000 -0.298) 0.667 2.184 ( -0.830 0.000 4.514) 4.590 2.249 ( 0.520 0.000 -2.252) 2.311 2.858 ( -0.541 0.000 2.092) 2.161 2.896 ( -0.051 0.000 -0.312) 0.316 2.910 ( 0.484 0.000 -0.394) 0.624 2.922 ( 1.114 0.000 -2.190) 2.457 2.935 ( 0.259 0.000 1.159) 1.188 2.949 ( 0.551 0.000 -0.491) 0.738 3.145 ( 0.053 0.000 0.293) 0.298 3.154 ( 0.143 -0.000 -1.336) 1.344 3.251 ( -0.816 0.000 2.617) 2.742 3.289 ( 0.126 0.000 -1.566) 1.571 3.292 ( -0.280 0.000 0.914) 0.956 3.307 ( 0.033 -0.000 -1.016) 1.017 3.847 ( -0.163 0.000 -0.337) 0.374 3.857 ( 0.134 0.000 -0.690) 0.703 3.944 ( -0.894 0.000 2.886) 3.022 4.001 ( 0.644 0.000 -2.756) 2.831 4.102 ( -0.246 0.000 1.611) 1.630 4.115 ( 0.091 0.000 -1.031) 1.035 5.246 ( -2.072 0.000 4.108) 4.601 5.327 ( 0.026 0.000 -3.012) 3.013 5.355 ( 1.498 -0.000 0.603) 1.615 5.360 ( -0.355 0.000 -2.858) 2.880 5.382 ( -2.736 -0.000 -0.463) 2.775 5.418 ( 0.369 0.000 2.181) 2.212 6.159 ( 0.999 0.000 1.425) 1.740 6.222 ( 1.727 0.000 -3.434) 3.844 6.345 ( -1.492 0.000 3.220) 3.549 6.359 ( 0.181 0.000 -1.414) 1.425 6.396 ( 0.772 0.000 2.926) 3.026 6.470 ( -0.779 0.000 -1.978) 2.126 6.541 ( 3.356 0.000 -3.040) 4.529 6.557 ( 2.454 -0.000 2.425) 3.450 6.653 ( -1.207 0.000 4.442) 4.603 6.675 ( -2.127 0.000 -5.512) 5.908 7.041 ( -7.029 0.000 2.191) 7.363 7.080 ( -6.549 0.000 -1.131) 6.646 ======================= Grid point 71 (37/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 4.473 0.000 -2.380) 5.067 0.504 ( 5.611 -0.000 0.125) 5.613 0.522 ( 1.134 -0.000 -2.570) 2.809 0.559 ( 2.584 0.000 1.836) 3.170 0.596 ( -0.586 0.000 1.676) 1.775 0.632 ( 2.246 0.000 -2.733) 3.537 0.653 ( -0.417 -0.000 1.393) 1.454 0.690 ( 0.775 0.000 0.233) 0.810 0.776 ( 0.285 -0.000 2.323) 2.340 0.778 ( 2.314 0.000 -1.136) 2.577 0.842 ( -0.883 0.000 3.190) 3.310 0.852 ( 2.067 0.000 -0.948) 2.274 0.939 ( 0.560 0.000 -1.045) 1.186 0.959 ( 1.165 0.000 -0.304) 1.204 0.968 ( 1.022 0.000 -0.390) 1.094 0.979 ( -0.145 -0.000 0.808) 0.821 1.009 ( -1.590 0.000 -0.690) 1.733 1.054 ( -2.358 0.000 -0.169) 2.364 1.081 ( -1.167 0.000 -0.881) 1.462 1.122 ( -1.849 0.000 -0.922) 2.066 1.164 ( 0.222 0.000 3.824) 3.830 1.169 ( -0.187 -0.000 3.490) 3.495 1.235 ( 1.148 -0.000 -2.775) 3.003 1.255 ( 1.447 0.000 -0.019) 1.448 1.278 ( -0.083 0.000 -1.273) 1.276 1.290 ( 0.734 0.000 -1.552) 1.717 1.317 ( -1.176 0.000 0.348) 1.227 1.327 ( -0.228 0.000 -0.854) 0.884 1.395 ( 0.421 0.000 1.561) 1.617 1.441 ( 0.704 -0.000 -0.653) 0.960 1.563 ( 0.374 0.000 -0.624) 0.727 1.579 ( -0.777 0.000 -0.041) 0.779 1.593 ( -1.917 0.000 2.724) 3.331 1.595 ( 0.392 -0.000 1.131) 1.197 1.600 ( 0.209 -0.000 0.171) 0.270 1.625 ( 0.590 0.000 -1.366) 1.488 1.675 ( -0.212 -0.000 -1.057) 1.078 1.683 ( -0.657 0.000 -1.420) 1.564 1.772 ( -0.589 0.000 -0.496) 0.770 1.792 ( 0.115 0.000 -1.820) 1.824 1.861 ( 0.108 0.000 -1.342) 1.346 1.873 ( -1.903 0.000 2.806) 3.391 1.916 ( -0.281 0.000 0.612) 0.673 1.921 ( -1.015 -0.000 0.987) 1.416 1.932 ( 0.276 0.000 -0.714) 0.765 1.947 ( -0.360 -0.000 1.648) 1.687 1.975 ( -0.451 0.000 -0.981) 1.079 2.030 ( 0.277 0.000 -3.382) 3.394 2.064 ( -0.750 0.000 1.376) 1.567 2.085 ( -0.356 0.000 -1.045) 1.103 2.135 ( -0.049 0.000 0.797) 0.798 2.174 ( 0.262 0.000 -0.851) 0.890 2.189 ( -0.819 0.000 4.330) 4.407 2.250 ( 0.481 0.000 -1.814) 1.877 2.861 ( -0.226 0.000 2.130) 2.142 2.895 ( 0.041 0.000 -0.089) 0.098 2.913 ( 0.062 0.000 -0.646) 0.649 2.927 ( 0.631 0.000 -2.736) 2.808 2.947 ( 0.175 0.000 1.324) 1.335 2.961 ( 0.664 0.000 -0.216) 0.699 3.147 ( -0.018 0.000 0.215) 0.216 3.152 ( 0.276 -0.000 -1.053) 1.089 3.245 ( -1.032 0.000 2.669) 2.861 3.284 ( 0.188 0.000 -1.627) 1.638 3.289 ( -0.394 0.000 0.866) 0.951 3.303 ( 0.074 -0.000 -0.887) 0.890 3.844 ( 0.076 0.000 -0.186) 0.201 3.855 ( -0.012 0.000 -0.629) 0.629 3.940 ( -0.942 0.000 3.018) 3.161 3.999 ( 0.626 0.000 -2.963) 3.029 4.101 ( -0.583 0.000 1.639) 1.740 4.115 ( 0.353 0.000 -0.928) 0.993 5.221 ( -1.892 0.000 2.581) 3.200 5.276 ( -1.716 0.000 -3.855) 4.220 5.336 ( -1.593 -0.000 1.492) 2.182 5.385 ( 1.918 -0.000 -0.349) 1.950 5.387 ( 1.241 0.000 -0.117) 1.246 5.420 ( -0.640 0.000 0.463) 0.790 6.175 ( -0.117 0.000 1.044) 1.051 6.220 ( -0.434 0.000 -2.690) 2.725 6.326 ( -1.059 0.000 2.919) 3.105 6.373 ( 1.453 0.000 -1.456) 2.057 6.442 ( 1.808 0.000 3.186) 3.663 6.458 ( 0.734 -0.000 -1.077) 1.303 6.585 ( 1.300 -0.000 -4.080) 4.282 6.600 ( -1.170 0.000 -2.553) 2.809 6.642 ( 2.577 -0.000 1.048) 2.782 6.655 ( 1.055 -0.000 3.930) 4.069 6.888 ( -8.067 0.000 0.716) 8.099 6.919 ( -8.292 0.000 -0.928) 8.344 ======================= Grid point 73 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -2.292 0.000 -0.552) 2.357 0.515 ( 0.344 0.000 -1.391) 1.433 0.588 ( 0.374 -0.000 0.256) 0.453 0.589 ( -0.234 0.000 0.219) 0.321 0.605 ( 2.452 0.000 1.679) 2.972 0.652 ( -0.297 0.000 2.030) 2.051 0.656 ( 1.039 0.000 -3.249) 3.411 0.688 ( -0.280 0.000 -1.381) 1.409 0.783 ( -0.852 0.000 2.211) 2.370 0.817 ( 1.235 0.000 -1.322) 1.810 0.825 ( -1.791 -0.000 2.776) 3.304 0.873 ( 0.926 0.000 -1.493) 1.757 0.951 ( 1.278 0.000 -0.204) 1.294 0.952 ( -1.331 -0.000 0.085) 1.334 0.980 ( -0.632 0.000 0.636) 0.897 0.981 ( -0.538 0.000 0.173) 0.565 1.004 ( 1.432 0.000 -0.292) 1.461 1.022 ( -0.043 0.000 -2.054) 2.054 1.068 ( 0.195 0.000 0.574) 0.606 1.090 ( -0.616 0.000 -1.098) 1.259 1.171 ( -1.489 0.000 4.283) 4.535 1.186 ( -0.336 0.000 4.298) 4.311 1.248 ( 1.349 -0.000 -1.851) 2.290 1.264 ( 0.082 0.000 -2.203) 2.204 1.284 ( 1.137 0.000 -1.023) 1.529 1.290 ( -1.196 0.000 -0.448) 1.278 1.301 ( 0.669 0.000 -0.516) 0.845 1.321 ( 0.112 0.000 -1.391) 1.396 1.409 ( -0.099 0.000 2.032) 2.034 1.440 ( -0.498 0.000 -0.494) 0.701 1.557 ( -1.064 0.000 -0.024) 1.064 1.564 ( -0.479 0.000 0.021) 0.479 1.577 ( -0.314 0.000 1.722) 1.751 1.606 ( 0.032 0.000 0.833) 0.833 1.608 ( 0.403 0.000 0.636) 0.753 1.633 ( 1.097 0.000 -2.097) 2.366 1.672 ( 0.156 0.000 -1.023) 1.035 1.674 ( 0.644 -0.000 -1.563) 1.691 1.764 ( 0.074 0.000 -0.549) 0.554 1.788 ( 0.349 0.000 -1.756) 1.790 1.846 ( -1.942 0.000 2.356) 3.053 1.875 ( 1.371 0.000 0.041) 1.372 1.908 ( -0.691 0.000 1.213) 1.396 1.920 ( 0.374 0.000 0.711) 0.803 1.936 ( 0.429 -0.000 -0.340) 0.548 1.948 ( -0.369 0.000 0.672) 0.767 1.966 ( 0.286 0.000 -0.464) 0.545 2.014 ( 0.078 0.000 -3.686) 3.687 2.057 ( -0.530 0.000 1.273) 1.378 2.079 ( 0.199 0.000 -0.852) 0.874 2.143 ( 0.204 0.000 1.310) 1.326 2.171 ( -0.081 0.000 -1.365) 1.368 2.194 ( -0.705 0.000 3.940) 4.002 2.250 ( 0.471 0.000 -1.733) 1.796 2.867 ( -0.320 0.000 2.366) 2.388 2.898 ( 0.232 0.000 0.218) 0.319 2.907 ( -0.185 0.000 -0.752) 0.775 2.921 ( 0.177 0.000 -2.795) 2.800 2.953 ( -0.189 0.000 1.156) 1.172 2.969 ( 0.333 0.000 -0.430) 0.544 3.146 ( -0.101 0.000 0.063) 0.119 3.154 ( 0.442 0.000 -0.946) 1.044 3.240 ( -0.713 0.000 2.609) 2.705 3.284 ( 0.609 0.000 -1.696) 1.802 3.286 ( -0.322 0.000 0.824) 0.885 3.302 ( 0.217 -0.000 -0.720) 0.752 3.847 ( 0.228 -0.000 -0.063) 0.236 3.852 ( 0.011 0.000 -0.671) 0.671 3.937 ( -0.689 0.000 2.969) 3.048 3.999 ( 0.831 0.000 -3.123) 3.232 4.096 ( -0.675 0.000 1.615) 1.750 4.119 ( 0.416 0.000 -0.750) 0.858 5.203 ( -0.909 0.000 1.950) 2.151 5.246 ( 0.301 0.000 -2.160) 2.181 5.342 ( 1.171 0.000 2.235) 2.523 5.384 ( -0.752 0.000 -1.832) 1.980 5.411 ( 0.554 -0.000 0.017) 0.555 5.412 ( -0.525 0.000 -0.055) 0.528 6.173 ( -0.249 0.000 0.952) 0.984 6.198 ( -0.076 0.000 -1.426) 1.428 6.340 ( 0.573 0.000 2.065) 2.143 6.388 ( 0.745 0.000 -2.275) 2.394 6.471 ( -1.513 0.000 3.548) 3.857 6.485 ( 1.735 -0.000 0.946) 1.976 6.547 ( -1.303 -0.000 -3.244) 3.496 6.556 ( -1.696 0.000 -2.416) 2.952 6.721 ( 2.784 0.000 3.426) 4.415 6.740 ( 5.197 0.000 1.261) 5.347 6.775 ( -4.905 -0.000 -1.336) 5.083 6.777 ( -1.352 0.000 -1.407) 1.951 ======================= Grid point 75 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -3.300 0.000 0.031) 3.300 0.467 ( -4.051 0.000 -0.281) 4.061 0.543 ( -4.036 0.000 -0.379) 4.054 0.585 ( -0.351 0.000 -0.359) 0.502 0.605 ( -2.343 0.000 0.041) 2.343 0.650 ( -0.233 0.000 -2.714) 2.724 0.669 ( -1.072 0.000 -1.206) 1.614 0.682 ( 1.618 -0.000 0.807) 1.808 0.767 ( -1.076 0.000 0.736) 1.304 0.805 ( -1.190 0.000 -0.382) 1.250 0.812 ( -0.866 -0.000 2.717) 2.852 0.888 ( 0.425 -0.000 -0.067) 0.430 0.920 ( -1.653 0.000 0.095) 1.656 0.936 ( -3.031 0.000 0.706) 3.112 0.967 ( -0.872 0.000 -0.183) 0.891 0.982 ( 1.726 0.000 -0.267) 1.746 1.029 ( 0.923 0.000 -2.156) 2.345 1.044 ( 2.437 0.000 0.753) 2.550 1.077 ( -0.860 0.000 -0.064) 0.862 1.093 ( 1.563 -0.000 1.262) 2.009 1.158 ( -1.393 0.000 3.734) 3.985 1.197 ( -0.128 0.000 2.534) 2.537 1.248 ( -0.226 0.000 -3.721) 3.728 1.254 ( 0.300 0.000 -2.733) 2.749 1.271 ( -0.015 0.000 0.156) 0.157 1.311 ( 0.841 0.000 0.394) 0.929 1.315 ( 0.517 -0.000 -1.897) 1.966 1.318 ( 1.053 0.000 -0.137) 1.062 1.408 ( -0.911 0.000 2.020) 2.216 1.420 ( -1.195 0.000 -0.387) 1.256 1.542 ( -0.662 0.000 0.854) 1.080 1.563 ( 0.198 0.000 1.222) 1.238 1.579 ( -0.138 0.000 1.050) 1.059 1.604 ( -0.285 0.000 0.096) 0.301 1.620 ( 0.317 0.000 0.420) 0.526 1.643 ( 0.527 0.000 -1.578) 1.664 1.679 ( 0.971 0.000 -0.438) 1.065 1.682 ( 1.003 0.000 -2.140) 2.363 1.772 ( 1.177 0.000 -1.336) 1.780 1.787 ( 0.172 0.000 -0.362) 0.401 1.831 ( -0.151 0.000 0.905) 0.917 1.903 ( 0.648 0.000 1.868) 1.977 1.905 ( 0.269 0.000 -0.428) 0.506 1.932 ( 0.417 -0.000 0.074) 0.423 1.945 ( 0.376 -0.000 0.737) 0.827 1.946 ( 0.530 0.000 -0.818) 0.975 1.981 ( 0.715 0.000 0.812) 1.082 2.006 ( 0.850 0.000 -3.327) 3.434 2.055 ( -0.336 0.000 1.687) 1.720 2.083 ( 0.647 0.000 -0.660) 0.924 2.153 ( 0.160 0.000 1.278) 1.288 2.160 ( -0.252 -0.000 -1.442) 1.464 2.196 ( -0.958 0.000 3.507) 3.635 2.252 ( 0.598 0.000 -1.963) 2.052 2.869 ( -0.642 0.000 2.549) 2.628 2.901 ( -0.094 0.000 -0.575) 0.582 2.904 ( 0.122 0.000 0.133) 0.181 2.911 ( 0.134 0.000 -2.421) 2.425 2.950 ( -0.609 0.000 0.837) 1.036 2.968 ( -0.191 -0.000 -0.720) 0.745 3.144 ( -0.122 0.000 -0.012) 0.122 3.159 ( 0.471 0.000 -1.138) 1.232 3.243 ( -0.295 0.000 2.532) 2.549 3.285 ( -0.152 0.000 0.818) 0.832 3.291 ( 0.905 0.000 -1.773) 1.991 3.304 ( 0.302 -0.000 -0.602) 0.673 3.850 ( 0.140 -0.000 -0.793) 0.806 3.851 ( 0.232 0.000 -0.091) 0.249 3.941 ( -0.416 0.000 2.859) 2.890 4.002 ( 0.989 0.000 -3.194) 3.344 4.091 ( -0.605 -0.000 1.579) 1.691 4.123 ( 0.321 0.000 -0.639) 0.716 5.205 ( -0.023 0.000 2.822) 2.822 5.268 ( 2.681 0.000 -2.026) 3.360 5.365 ( -0.064 -0.000 -1.370) 1.372 5.380 ( 0.649 -0.000 0.720) 0.969 5.386 ( -1.781 0.000 -0.499) 1.849 5.416 ( 0.850 0.000 0.848) 1.200 6.178 ( -0.115 0.000 1.398) 1.403 6.204 ( 0.897 0.000 -1.820) 2.029 6.349 ( -0.442 0.000 1.027) 1.118 6.383 ( 0.448 0.000 -2.414) 2.455 6.429 ( -2.614 0.000 2.631) 3.709 6.505 ( -1.971 0.000 -2.459) 3.151 6.526 ( -1.250 0.000 0.422) 1.320 6.529 ( 1.673 -0.000 2.566) 3.063 6.680 ( -3.746 -0.000 -0.966) 3.869 6.722 ( 0.643 0.000 -2.186) 2.279 6.881 ( 7.509 0.000 2.385) 7.878 6.895 ( 9.156 0.000 -0.469) 9.168 ======================= Grid point 77 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -3.735 -0.000 -1.021) 3.872 0.394 ( -0.695 0.000 -2.942) 3.023 0.461 ( -3.454 0.000 0.981) 3.591 0.540 ( -2.906 0.000 -2.207) 3.649 0.580 ( -0.263 0.000 0.348) 0.436 0.619 ( -1.559 0.000 0.099) 1.562 0.640 ( -0.906 0.000 -2.295) 2.468 0.692 ( -0.549 -0.000 -1.552) 1.646 0.750 ( -1.356 -0.000 2.125) 2.521 0.783 ( -0.791 0.000 -0.260) 0.833 0.815 ( -0.393 -0.000 3.234) 3.258 0.867 ( -3.366 0.000 4.013) 5.238 0.895 ( -0.486 0.000 -1.214) 1.308 0.909 ( 0.757 -0.000 -1.905) 2.049 0.961 ( 0.603 0.000 -0.223) 0.643 0.996 ( -0.989 0.000 0.579) 1.146 1.038 ( 0.946 0.000 -0.083) 0.950 1.070 ( 0.973 0.000 -0.268) 1.009 1.087 ( 0.985 0.000 1.038) 1.431 1.128 ( 0.852 0.000 1.621) 1.831 1.151 ( -1.083 0.000 3.372) 3.542 1.204 ( 0.444 0.000 -2.122) 2.168 1.228 ( -0.035 0.000 -3.206) 3.207 1.240 ( -0.301 0.000 -1.730) 1.756 1.287 ( 0.908 -0.000 0.512) 1.042 1.299 ( -0.239 0.000 -1.563) 1.581 1.333 ( 0.512 0.000 -0.094) 0.521 1.337 ( 0.871 0.000 -0.385) 0.952 1.396 ( -1.110 0.000 1.602) 1.949 1.398 ( -0.563 -0.000 -0.202) 0.598 1.538 ( -0.429 0.000 1.732) 1.785 1.572 ( -0.023 0.000 1.123) 1.124 1.592 ( 0.676 0.000 1.262) 1.431 1.599 ( -0.196 0.000 -0.080) 0.212 1.616 ( -0.745 0.000 0.023) 0.745 1.638 ( -0.292 -0.000 -0.960) 1.004 1.693 ( 1.073 0.000 -1.842) 2.132 1.702 ( 1.090 0.000 0.451) 1.180 1.791 ( 1.449 0.000 -2.314) 2.731 1.796 ( 0.571 0.000 0.315) 0.652 1.845 ( 1.153 0.000 0.391) 1.218 1.906 ( 0.138 0.000 0.298) 0.329 1.922 ( 0.395 0.000 0.421) 0.577 1.935 ( -0.117 -0.000 0.291) 0.313 1.952 ( -0.105 -0.000 0.458) 0.470 1.955 ( 0.632 0.000 -1.362) 1.502 1.992 ( -0.053 0.000 0.702) 0.704 2.012 ( 1.013 -0.000 -2.762) 2.941 2.063 ( 0.005 0.000 2.471) 2.471 2.097 ( 0.911 0.000 -0.600) 1.091 2.152 ( 0.142 0.000 -0.987) 0.997 2.159 ( -0.123 0.000 0.707) 0.717 2.189 ( -1.425 0.000 3.632) 3.902 2.253 ( 0.535 0.000 -2.320) 2.381 2.866 ( -0.824 0.000 2.525) 2.656 2.899 ( 0.046 0.000 -0.273) 0.277 2.902 ( 0.280 0.000 -1.325) 1.354 2.907 ( 0.012 0.000 -0.798) 0.798 2.938 ( -0.798 0.000 0.657) 1.034 2.957 ( -0.471 -0.000 -0.858) 0.979 3.142 ( -0.049 0.000 0.052) 0.072 3.161 ( 0.312 0.000 -1.402) 1.437 3.249 ( -0.335 0.000 2.451) 2.473 3.287 ( -0.026 0.000 0.851) 0.852 3.297 ( 0.525 0.000 -1.890) 1.962 3.308 ( 0.294 0.000 -0.556) 0.629 3.851 ( 0.370 -0.000 -0.822) 0.902 3.854 ( 0.090 0.000 -0.218) 0.235 3.946 ( -0.477 0.000 2.693) 2.735 4.004 ( 0.665 0.000 -3.062) 3.134 4.089 ( -0.233 -0.000 1.579) 1.596 4.124 ( 0.092 0.000 -0.690) 0.696 5.228 ( 0.396 0.000 4.792) 4.808 5.311 ( 1.839 0.000 -2.245) 2.902 5.347 ( -1.505 -0.000 -0.516) 1.591 5.370 ( 0.577 -0.000 0.733) 0.933 5.377 ( 0.632 0.000 -1.210) 1.366 5.447 ( 1.019 0.000 -0.579) 1.172 6.168 ( -1.739 0.000 1.952) 2.615 6.201 ( 0.098 0.000 -2.854) 2.856 6.339 ( -0.600 0.000 0.762) 0.970 6.389 ( 0.551 0.000 -1.274) 1.388 6.411 ( -1.385 0.000 4.023) 4.255 6.465 ( -0.147 0.000 -3.448) 3.451 6.500 ( -0.844 0.000 0.389) 0.929 6.580 ( 1.909 0.000 3.810) 4.261 6.601 ( -3.568 0.000 -1.700) 3.952 6.741 ( 2.010 0.000 -3.978) 4.457 7.034 ( 5.797 0.000 3.127) 6.587 7.069 ( 7.683 0.000 -0.756) 7.720 =================== 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 3/9720 10.0 0.825 0.658 1.016 0.000 -0.012 0.000 3/9720 20.0 0.313 0.239 0.415 0.000 -0.018 0.000 3/9720 30.0 0.198 0.149 0.286 0.000 -0.019 0.000 3/9720 40.0 0.148 0.111 0.226 0.000 -0.018 0.000 3/9720 50.0 0.122 0.091 0.190 0.000 -0.016 0.000 3/9720 60.0 0.107 0.079 0.167 0.000 -0.015 0.000 3/9720 70.0 0.097 0.071 0.149 0.000 -0.014 0.000 3/9720 80.0 0.090 0.066 0.136 0.000 -0.013 0.000 3/9720 90.0 0.084 0.061 0.125 0.000 -0.012 0.000 3/9720 100.0 0.079 0.057 0.115 0.000 -0.011 0.000 3/9720 110.0 0.075 0.054 0.108 0.000 -0.010 0.000 3/9720 120.0 0.071 0.051 0.101 0.000 -0.009 0.000 3/9720 130.0 0.067 0.049 0.095 0.000 -0.009 0.000 3/9720 140.0 0.064 0.046 0.089 0.000 -0.008 0.000 3/9720 150.0 0.061 0.044 0.085 0.000 -0.008 0.000 3/9720 160.0 0.058 0.042 0.080 0.000 -0.007 0.000 3/9720 170.0 0.056 0.040 0.076 0.000 -0.007 0.000 3/9720 180.0 0.053 0.038 0.073 0.000 -0.007 0.000 3/9720 190.0 0.051 0.037 0.070 0.000 -0.006 0.000 3/9720 200.0 0.049 0.035 0.067 0.000 -0.006 0.000 3/9720 210.0 0.047 0.034 0.064 0.000 -0.006 0.000 3/9720 220.0 0.046 0.033 0.061 0.000 -0.006 0.000 3/9720 230.0 0.044 0.032 0.059 0.000 -0.005 0.000 3/9720 240.0 0.043 0.031 0.057 0.000 -0.005 0.000 3/9720 250.0 0.041 0.029 0.055 0.000 -0.005 0.000 3/9720 260.0 0.040 0.029 0.053 0.000 -0.005 0.000 3/9720 270.0 0.038 0.028 0.051 0.000 -0.005 0.000 3/9720 280.0 0.037 0.027 0.049 0.000 -0.004 0.000 3/9720 290.0 0.036 0.026 0.048 0.000 -0.004 0.000 3/9720 300.0 0.035 0.025 0.046 0.000 -0.004 0.000 3/9720 310.0 0.034 0.024 0.045 0.000 -0.004 0.000 3/9720 320.0 0.033 0.024 0.044 0.000 -0.004 0.000 3/9720 330.0 0.032 0.023 0.042 0.000 -0.004 0.000 3/9720 340.0 0.031 0.023 0.041 0.000 -0.004 0.000 3/9720 350.0 0.031 0.022 0.040 0.000 -0.004 0.000 3/9720 360.0 0.030 0.021 0.039 0.000 -0.003 0.000 3/9720 370.0 0.029 0.021 0.038 0.000 -0.003 0.000 3/9720 380.0 0.028 0.020 0.037 0.000 -0.003 0.000 3/9720 390.0 0.028 0.020 0.036 0.000 -0.003 0.000 3/9720 400.0 0.027 0.019 0.035 0.000 -0.003 0.000 3/9720 410.0 0.026 0.019 0.035 0.000 -0.003 0.000 3/9720 420.0 0.026 0.019 0.034 0.000 -0.003 0.000 3/9720 430.0 0.025 0.018 0.033 0.000 -0.003 0.000 3/9720 440.0 0.025 0.018 0.032 0.000 -0.003 0.000 3/9720 450.0 0.024 0.017 0.032 0.000 -0.003 0.000 3/9720 460.0 0.024 0.017 0.031 0.000 -0.003 0.000 3/9720 470.0 0.023 0.017 0.030 0.000 -0.003 0.000 3/9720 480.0 0.023 0.016 0.030 0.000 -0.003 0.000 3/9720 490.0 0.022 0.016 0.029 0.000 -0.003 0.000 3/9720 500.0 0.022 0.016 0.029 0.000 -0.003 0.000 3/9720 510.0 0.022 0.016 0.028 0.000 -0.002 0.000 3/9720 520.0 0.021 0.015 0.028 0.000 -0.002 0.000 3/9720 530.0 0.021 0.015 0.027 0.000 -0.002 0.000 3/9720 540.0 0.020 0.015 0.027 0.000 -0.002 0.000 3/9720 550.0 0.020 0.014 0.026 0.000 -0.002 0.000 3/9720 560.0 0.020 0.014 0.026 0.000 -0.002 0.000 3/9720 570.0 0.019 0.014 0.025 0.000 -0.002 0.000 3/9720 580.0 0.019 0.014 0.025 0.000 -0.002 0.000 3/9720 590.0 0.019 0.014 0.024 0.000 -0.002 0.000 3/9720 600.0 0.019 0.013 0.024 0.000 -0.002 0.000 3/9720 610.0 0.018 0.013 0.024 0.000 -0.002 0.000 3/9720 620.0 0.018 0.013 0.023 0.000 -0.002 0.000 3/9720 630.0 0.018 0.013 0.023 0.000 -0.002 0.000 3/9720 640.0 0.017 0.012 0.023 0.000 -0.002 0.000 3/9720 650.0 0.017 0.012 0.022 0.000 -0.002 0.000 3/9720 660.0 0.017 0.012 0.022 0.000 -0.002 0.000 3/9720 670.0 0.017 0.012 0.022 0.000 -0.002 0.000 3/9720 680.0 0.016 0.012 0.021 0.000 -0.002 0.000 3/9720 690.0 0.016 0.012 0.021 0.000 -0.002 0.000 3/9720 700.0 0.016 0.011 0.021 0.000 -0.002 0.000 3/9720 710.0 0.016 0.011 0.020 0.000 -0.002 0.000 3/9720 720.0 0.016 0.011 0.020 0.000 -0.002 0.000 3/9720 730.0 0.015 0.011 0.020 0.000 -0.002 0.000 3/9720 740.0 0.015 0.011 0.020 0.000 -0.002 0.000 3/9720 750.0 0.015 0.011 0.019 0.000 -0.002 0.000 3/9720 760.0 0.015 0.011 0.019 0.000 -0.002 0.000 3/9720 770.0 0.015 0.010 0.019 0.000 -0.002 0.000 3/9720 780.0 0.014 0.010 0.019 0.000 -0.002 0.000 3/9720 790.0 0.014 0.010 0.018 0.000 -0.002 0.000 3/9720 800.0 0.014 0.010 0.018 0.000 -0.002 0.000 3/9720 810.0 0.014 0.010 0.018 0.000 -0.002 0.000 3/9720 820.0 0.014 0.010 0.018 0.000 -0.002 0.000 3/9720 830.0 0.014 0.010 0.018 0.000 -0.002 0.000 3/9720 840.0 0.013 0.010 0.017 0.000 -0.002 0.000 3/9720 850.0 0.013 0.010 0.017 0.000 -0.001 0.000 3/9720 860.0 0.013 0.009 0.017 0.000 -0.001 0.000 3/9720 870.0 0.013 0.009 0.017 0.000 -0.001 0.000 3/9720 880.0 0.013 0.009 0.017 0.000 -0.001 0.000 3/9720 890.0 0.013 0.009 0.016 0.000 -0.001 0.000 3/9720 900.0 0.013 0.009 0.016 0.000 -0.001 0.000 3/9720 910.0 0.012 0.009 0.016 0.000 -0.001 0.000 3/9720 920.0 0.012 0.009 0.016 0.000 -0.001 0.000 3/9720 930.0 0.012 0.009 0.016 0.000 -0.001 0.000 3/9720 940.0 0.012 0.009 0.016 0.000 -0.001 0.000 3/9720 950.0 0.012 0.009 0.015 0.000 -0.001 0.000 3/9720 960.0 0.012 0.008 0.015 0.000 -0.001 0.000 3/9720 970.0 0.012 0.008 0.015 0.000 -0.001 0.000 3/9720 980.0 0.012 0.008 0.015 0.000 -0.001 0.000 3/9720 990.0 0.011 0.008 0.015 0.000 -0.001 0.000 3/9720 1000.0 0.011 0.008 0.015 0.000 -0.001 0.000 3/9720 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:24:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|