----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:57:34]------------------------- 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: P6_3/m (176) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.208217050690493 0.000000000000000 0.000000000000000 b -3.604108525345247 6.242499081890109 0.000000000000000 c 0.000000000000000 0.000000000000000 10.325186550000000 Atomic positions (fractional): *1 O 0.79480177647606 0.74257913006429 0.61704034679880 15.999 2 O 0.74257913006429 0.94777735358823 0.11704034679880 15.999 3 O 0.05222264641177 0.79480177647606 0.11704034679880 15.999 4 O 0.94777735358823 0.20519822352394 0.61704034679880 15.999 5 O 0.25742086993571 0.05222264641177 0.61704034679880 15.999 6 O 0.20519822352394 0.25742086993571 0.11704034679880 15.999 7 O 0.20519822352394 0.25742086993571 0.38295965320120 15.999 8 O 0.25742086993571 0.05222264641177 0.88295965320120 15.999 9 O 0.94777735358823 0.20519822352394 0.88295965320120 15.999 10 O 0.05222264641177 0.79480177647606 0.38295965320120 15.999 11 O 0.74257913006429 0.94777735358823 0.38295965320120 15.999 12 O 0.79480177647606 0.74257913006429 0.88295965320120 15.999 *13 O 0.90746862251587 0.49455768775999 0.75000000000000 15.999 14 O 0.49455768775999 0.58708906524412 0.25000000000000 15.999 15 O 0.41291093475588 0.90746862251587 0.25000000000000 15.999 16 O 0.58708906524412 0.09253137748413 0.75000000000000 15.999 17 O 0.50544231224001 0.41291093475588 0.75000000000000 15.999 18 O 0.09253137748413 0.50544231224001 0.25000000000000 15.999 *19 Si 0.24034414071316 0.38795450907556 0.25000000000000 28.085 20 Si 0.38795450907556 0.14761036836241 0.75000000000000 28.085 21 Si 0.85238963163759 0.24034414071316 0.75000000000000 28.085 22 Si 0.14761036836241 0.75965585928684 0.25000000000000 28.085 23 Si 0.61204549092444 0.85238963163759 0.25000000000000 28.085 24 Si 0.75965585928684 0.61204549092444 0.75000000000000 28.085 *25 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 26 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 *27 Cs 0.33333333333333 0.66666666666667 0.56169834913986 132.905 28 Cs 0.66666666666667 0.33333333333333 0.06169834913986 132.905 29 Cs 0.66666666666667 0.33333333333333 0.43830165086014 132.905 30 Cs 0.33333333333333 0.66666666666667 0.93830165086014 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.208217050690493 0.000000000000000 0.000000000000000 b -3.604108525345247 6.242499081890109 0.000000000000000 c 0.000000000000000 0.000000000000000 10.325186550000000 Atomic positions (fractional): *1 O 0.79480177647606 0.74257913006429 0.61704034679880 15.999 > 1 2 O 0.74257913006429 0.94777735358823 0.11704034679880 15.999 > 2 3 O 0.05222264641177 0.79480177647606 0.11704034679880 15.999 > 3 4 O 0.94777735358823 0.20519822352394 0.61704034679880 15.999 > 4 5 O 0.25742086993571 0.05222264641177 0.61704034679880 15.999 > 5 6 O 0.20519822352394 0.25742086993571 0.11704034679880 15.999 > 6 7 O 0.20519822352394 0.25742086993571 0.38295965320120 15.999 > 7 8 O 0.25742086993571 0.05222264641177 0.88295965320120 15.999 > 8 9 O 0.94777735358823 0.20519822352394 0.88295965320120 15.999 > 9 10 O 0.05222264641177 0.79480177647606 0.38295965320120 15.999 > 10 11 O 0.74257913006429 0.94777735358823 0.38295965320120 15.999 > 11 12 O 0.79480177647606 0.74257913006429 0.88295965320120 15.999 > 12 *13 O 0.90746862251587 0.49455768775999 0.75000000000000 15.999 > 13 14 O 0.49455768775999 0.58708906524412 0.25000000000000 15.999 > 14 15 O 0.41291093475588 0.90746862251587 0.25000000000000 15.999 > 15 16 O 0.58708906524412 0.09253137748413 0.75000000000000 15.999 > 16 17 O 0.50544231224001 0.41291093475588 0.75000000000000 15.999 > 17 18 O 0.09253137748413 0.50544231224001 0.25000000000000 15.999 > 18 *19 Si 0.24034414071316 0.38795450907556 0.25000000000000 28.085 > 19 20 Si 0.38795450907556 0.14761036836241 0.75000000000000 28.085 > 20 21 Si 0.85238963163759 0.24034414071316 0.75000000000000 28.085 > 21 22 Si 0.14761036836241 0.75965585928684 0.25000000000000 28.085 > 22 23 Si 0.61204549092444 0.85238963163759 0.25000000000000 28.085 > 23 24 Si 0.75965585928684 0.61204549092444 0.75000000000000 28.085 > 24 *25 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 25 26 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 26 *27 Cs 0.33333333333333 0.66666666666667 0.56169834913986 132.905 > 27 28 Cs 0.66666666666667 0.33333333333333 0.06169834913986 132.905 > 28 29 Cs 0.66666666666667 0.33333333333333 0.43830165086014 132.905 > 29 30 Cs 0.33333333333333 0.66666666666667 0.93830165086014 132.905 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.416434101380986 0.000000000000000 0.000000000000000 b -7.208217050690494 12.484998163780219 0.000000000000000 c 0.000000000000000 0.000000000000000 10.325186550000000 Atomic positions (fractional): *1 O 0.39740088823803 0.37128956503215 0.61704034679880 15.999 > 1 2 O 0.89740088823803 0.37128956503215 0.61704034679880 15.999 > 1 3 O 0.39740088823803 0.87128956503215 0.61704034679880 15.999 > 1 4 O 0.89740088823803 0.87128956503215 0.61704034679880 15.999 > 1 5 O 0.37128956503215 0.47388867679412 0.11704034679880 15.999 > 2 6 O 0.87128956503215 0.47388867679412 0.11704034679880 15.999 > 2 7 O 0.37128956503215 0.97388867679412 0.11704034679880 15.999 > 2 8 O 0.87128956503215 0.97388867679412 0.11704034679880 15.999 > 2 9 O 0.02611132320588 0.39740088823803 0.11704034679880 15.999 > 3 10 O 0.52611132320588 0.39740088823803 0.11704034679880 15.999 > 3 11 O 0.02611132320588 0.89740088823803 0.11704034679880 15.999 > 3 12 O 0.52611132320588 0.89740088823803 0.11704034679880 15.999 > 3 13 O 0.47388867679412 0.10259911176197 0.61704034679880 15.999 > 4 14 O 0.97388867679412 0.10259911176197 0.61704034679880 15.999 > 4 15 O 0.47388867679412 0.60259911176197 0.61704034679880 15.999 > 4 16 O 0.97388867679412 0.60259911176197 0.61704034679880 15.999 > 4 17 O 0.12871043496785 0.02611132320588 0.61704034679880 15.999 > 5 18 O 0.62871043496785 0.02611132320588 0.61704034679880 15.999 > 5 19 O 0.12871043496785 0.52611132320588 0.61704034679880 15.999 > 5 20 O 0.62871043496785 0.52611132320588 0.61704034679880 15.999 > 5 21 O 0.10259911176197 0.12871043496785 0.11704034679880 15.999 > 6 22 O 0.60259911176197 0.12871043496785 0.11704034679880 15.999 > 6 23 O 0.10259911176197 0.62871043496785 0.11704034679880 15.999 > 6 24 O 0.60259911176197 0.62871043496785 0.11704034679880 15.999 > 6 25 O 0.10259911176197 0.12871043496785 0.38295965320120 15.999 > 7 26 O 0.60259911176197 0.12871043496785 0.38295965320120 15.999 > 7 27 O 0.10259911176197 0.62871043496785 0.38295965320120 15.999 > 7 28 O 0.60259911176197 0.62871043496785 0.38295965320120 15.999 > 7 29 O 0.12871043496785 0.02611132320588 0.88295965320120 15.999 > 8 30 O 0.62871043496785 0.02611132320588 0.88295965320120 15.999 > 8 31 O 0.12871043496785 0.52611132320588 0.88295965320120 15.999 > 8 32 O 0.62871043496785 0.52611132320588 0.88295965320120 15.999 > 8 33 O 0.47388867679412 0.10259911176197 0.88295965320120 15.999 > 9 34 O 0.97388867679412 0.10259911176197 0.88295965320120 15.999 > 9 35 O 0.47388867679412 0.60259911176197 0.88295965320120 15.999 > 9 36 O 0.97388867679412 0.60259911176197 0.88295965320120 15.999 > 9 37 O 0.02611132320588 0.39740088823803 0.38295965320120 15.999 > 10 38 O 0.52611132320588 0.39740088823803 0.38295965320120 15.999 > 10 39 O 0.02611132320588 0.89740088823803 0.38295965320120 15.999 > 10 40 O 0.52611132320588 0.89740088823803 0.38295965320120 15.999 > 10 41 O 0.37128956503215 0.47388867679412 0.38295965320120 15.999 > 11 42 O 0.87128956503215 0.47388867679412 0.38295965320120 15.999 > 11 43 O 0.37128956503215 0.97388867679412 0.38295965320120 15.999 > 11 44 O 0.87128956503215 0.97388867679412 0.38295965320120 15.999 > 11 45 O 0.39740088823803 0.37128956503215 0.88295965320120 15.999 > 12 46 O 0.89740088823803 0.37128956503215 0.88295965320120 15.999 > 12 47 O 0.39740088823803 0.87128956503215 0.88295965320120 15.999 > 12 48 O 0.89740088823803 0.87128956503215 0.88295965320120 15.999 > 12 *49 O 0.45373431125793 0.24727884387999 0.75000000000000 15.999 > 13 50 O 0.95373431125793 0.24727884387999 0.75000000000000 15.999 > 13 51 O 0.45373431125793 0.74727884387999 0.75000000000000 15.999 > 13 52 O 0.95373431125793 0.74727884387999 0.75000000000000 15.999 > 13 53 O 0.24727884387999 0.29354453262206 0.25000000000000 15.999 > 14 54 O 0.74727884387999 0.29354453262206 0.25000000000000 15.999 > 14 55 O 0.24727884387999 0.79354453262206 0.25000000000000 15.999 > 14 56 O 0.74727884387999 0.79354453262206 0.25000000000000 15.999 > 14 57 O 0.20645546737794 0.45373431125793 0.25000000000000 15.999 > 15 58 O 0.70645546737794 0.45373431125793 0.25000000000000 15.999 > 15 59 O 0.20645546737794 0.95373431125793 0.25000000000000 15.999 > 15 60 O 0.70645546737794 0.95373431125793 0.25000000000000 15.999 > 15 61 O 0.29354453262206 0.04626568874207 0.75000000000000 15.999 > 16 62 O 0.79354453262206 0.04626568874207 0.75000000000000 15.999 > 16 63 O 0.29354453262206 0.54626568874207 0.75000000000000 15.999 > 16 64 O 0.79354453262206 0.54626568874207 0.75000000000000 15.999 > 16 65 O 0.25272115612001 0.20645546737794 0.75000000000000 15.999 > 17 66 O 0.75272115612001 0.20645546737794 0.75000000000000 15.999 > 17 67 O 0.25272115612001 0.70645546737794 0.75000000000000 15.999 > 17 68 O 0.75272115612001 0.70645546737794 0.75000000000000 15.999 > 17 69 O 0.04626568874207 0.25272115612001 0.25000000000000 15.999 > 18 70 O 0.54626568874207 0.25272115612001 0.25000000000000 15.999 > 18 71 O 0.04626568874207 0.75272115612001 0.25000000000000 15.999 > 18 72 O 0.54626568874207 0.75272115612001 0.25000000000000 15.999 > 18 *73 Si 0.12017207035658 0.19397725453778 0.25000000000000 28.085 > 19 74 Si 0.62017207035658 0.19397725453778 0.25000000000000 28.085 > 19 75 Si 0.12017207035658 0.69397725453778 0.25000000000000 28.085 > 19 76 Si 0.62017207035658 0.69397725453778 0.25000000000000 28.085 > 19 77 Si 0.19397725453778 0.07380518418120 0.75000000000000 28.085 > 20 78 Si 0.69397725453778 0.07380518418120 0.75000000000000 28.085 > 20 79 Si 0.19397725453778 0.57380518418120 0.75000000000000 28.085 > 20 80 Si 0.69397725453778 0.57380518418120 0.75000000000000 28.085 > 20 81 Si 0.42619481581880 0.12017207035658 0.75000000000000 28.085 > 21 82 Si 0.92619481581880 0.12017207035658 0.75000000000000 28.085 > 21 83 Si 0.42619481581880 0.62017207035658 0.75000000000000 28.085 > 21 84 Si 0.92619481581880 0.62017207035658 0.75000000000000 28.085 > 21 85 Si 0.07380518418120 0.37982792964342 0.25000000000000 28.085 > 22 86 Si 0.57380518418120 0.37982792964342 0.25000000000000 28.085 > 22 87 Si 0.07380518418120 0.87982792964342 0.25000000000000 28.085 > 22 88 Si 0.57380518418120 0.87982792964342 0.25000000000000 28.085 > 22 89 Si 0.30602274546222 0.42619481581880 0.25000000000000 28.085 > 23 90 Si 0.80602274546222 0.42619481581880 0.25000000000000 28.085 > 23 91 Si 0.30602274546222 0.92619481581880 0.25000000000000 28.085 > 23 92 Si 0.80602274546222 0.92619481581880 0.25000000000000 28.085 > 23 93 Si 0.37982792964342 0.30602274546222 0.75000000000000 28.085 > 24 94 Si 0.87982792964342 0.30602274546222 0.75000000000000 28.085 > 24 95 Si 0.37982792964342 0.80602274546222 0.75000000000000 28.085 > 24 96 Si 0.87982792964342 0.80602274546222 0.75000000000000 28.085 > 24 *97 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 25 98 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 25 99 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 25 100 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 25 101 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 26 102 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 26 103 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 26 104 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 26 *105 Cs 0.16666666666667 0.33333333333333 0.56169834913986 132.905 > 27 106 Cs 0.66666666666667 0.33333333333333 0.56169834913986 132.905 > 27 107 Cs 0.16666666666667 0.83333333333333 0.56169834913986 132.905 > 27 108 Cs 0.66666666666667 0.83333333333333 0.56169834913986 132.905 > 27 109 Cs 0.33333333333333 0.16666666666667 0.06169834913986 132.905 > 28 110 Cs 0.83333333333333 0.16666666666667 0.06169834913986 132.905 > 28 111 Cs 0.33333333333333 0.66666666666667 0.06169834913986 132.905 > 28 112 Cs 0.83333333333333 0.66666666666667 0.06169834913986 132.905 > 28 113 Cs 0.33333333333333 0.16666666666667 0.43830165086014 132.905 > 29 114 Cs 0.83333333333333 0.16666666666667 0.43830165086014 132.905 > 29 115 Cs 0.33333333333333 0.66666666666667 0.43830165086014 132.905 > 29 116 Cs 0.83333333333333 0.66666666666667 0.43830165086014 132.905 > 29 117 Cs 0.16666666666667 0.33333333333333 0.93830165086014 132.905 > 30 118 Cs 0.66666666666667 0.33333333333333 0.93830165086014 132.905 > 30 119 Cs 0.16666666666667 0.83333333333333 0.93830165086014 132.905 > 30 120 Cs 0.66666666666667 0.83333333333333 0.93830165086014 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0450552 0.0000004 0.0000000 -0.0000004 3.0450552 0.0000000 0.0000000 0.0000000 3.2127339 -------------------------- Born effective charges -------------------------- 1 O -1.3171299 -0.2015908 0.0915946 -0.2392064 -2.4861156 1.0217610 0.1488338 1.1056639 -2.5205581 2 O -2.3847400 -0.3771786 0.9306683 -0.4147942 -1.4185056 0.4315573 1.0319499 0.4239381 -2.5205581 3 O -2.0029984 0.6351927 -0.8390737 0.5975772 -1.8002471 0.5902037 -0.8831161 0.6817258 -2.5205581 4 O -2.0029984 0.6351927 0.8390737 0.5975772 -1.8002471 -0.5902037 0.8831161 -0.6817258 -2.5205581 5 O -2.3847400 -0.3771786 -0.9306683 -0.4147942 -1.4185056 -0.4315573 -1.0319499 -0.4239381 -2.5205581 6 O -1.3171299 -0.2015908 -0.0915946 -0.2392064 -2.4861156 -1.0217610 -0.1488338 -1.1056639 -2.5205581 7 O -1.3171299 -0.2015908 0.0915946 -0.2392064 -2.4861156 1.0217610 0.1488338 1.1056639 -2.5205581 8 O -2.3847400 -0.3771786 0.9306683 -0.4147942 -1.4185056 0.4315573 1.0319499 0.4239381 -2.5205581 9 O -2.0029984 0.6351927 -0.8390737 0.5975772 -1.8002471 0.5902037 -0.8831161 0.6817258 -2.5205581 10 O -2.0029984 0.6351927 0.8390737 0.5975772 -1.8002471 -0.5902037 0.8831161 -0.6817258 -2.5205581 11 O -2.3847400 -0.3771786 -0.9306683 -0.4147942 -1.4185056 -0.4315573 -1.0319499 -0.4239381 -2.5205581 12 O -1.3171299 -0.2015908 -0.0915946 -0.2392064 -2.4861156 -1.0217610 -0.1488338 -1.1056639 -2.5205581 13 O -2.0722847 0.6802120 0.0000000 0.8540390 -2.3408210 0.0000000 0.0000000 0.0000000 -1.3487907 14 O -1.6093368 -0.5867559 0.0000000 -0.4129289 -2.8037689 0.0000000 0.0000000 0.0000000 -1.3487907 15 O -2.9380371 -0.3541966 0.0000000 -0.1803696 -1.4750686 0.0000000 0.0000000 0.0000000 -1.3487907 16 O -2.9380371 -0.3541966 0.0000000 -0.1803696 -1.4750686 0.0000000 0.0000000 0.0000000 -1.3487907 17 O -1.6093368 -0.5867559 0.0000000 -0.4129289 -2.8037689 0.0000000 0.0000000 0.0000000 -1.3487907 18 O -2.0722847 0.6802120 0.0000000 0.8540390 -2.3408210 0.0000000 0.0000000 0.0000000 -1.3487907 19 Si 2.8164946 0.0352864 0.0000000 -0.3054484 3.8142301 0.0000000 0.0000000 0.0000000 3.6745582 20 Si 3.4478126 0.6699401 0.0000000 0.3292052 3.1829121 0.0000000 0.0000000 0.0000000 3.6745582 21 Si 3.6817799 -0.1941242 0.0000000 -0.5348591 2.9489449 0.0000000 0.0000000 0.0000000 3.6745582 22 Si 3.6817799 -0.1941242 0.0000000 -0.5348591 2.9489449 0.0000000 0.0000000 0.0000000 3.6745582 23 Si 3.4478126 0.6699401 0.0000000 0.3292052 3.1829121 0.0000000 0.0000000 0.0000000 3.6745582 24 Si 2.8164946 0.0352864 0.0000000 -0.3054484 3.8142301 0.0000000 0.0000000 0.0000000 3.6745582 25 Zr 5.1008935 -0.3503883 0.0000000 0.3503883 5.1008935 0.0000000 0.0000000 0.0000000 5.7748931 26 Zr 5.1008935 -0.3503883 0.0000000 0.3503883 5.1008935 0.0000000 0.0000000 0.0000000 5.7748931 27 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 28 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 29 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 30 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 ---------------------------------------------------------------------------- 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: 1440 Number of blocks in projector: 670 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 740 Use submatrix version of eigh solver. (1) Block: 500 / 740 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 740 / 740 (1) 229 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 246 eigenvectors found. (2) Block: 500 / 500 (2) 246 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1440, 1416), data: False |-- (200, 195), data: True |-- (500, 496), data: False |-- (500, 496), data: False |-- (500, 4), data: (500, 8) @ (8, 4) |-- (250, 246), data: True |-- (250, 246), data: True |-- (740, 725), data: False |-- (740, 11), data: (740, 26) @ (26, 11) |-- (240, 229), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.028 Solver_block: 100 / 320 - Time: 2.128 Solver_block: 200 / 320 - Time: 2.046 Solver_block: 300 / 320 - Time: 2.010 Solver_block: 320 / 320 - Time: 0.494 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.806 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 1440 Number of blocks in projector: 670 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 740 Use submatrix version of eigh solver. (1) Block: 500 / 740 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 740 / 740 (1) 229 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 246 eigenvectors found. (2) Block: 500 / 500 (2) 246 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1440, 1416), data: False |-- (200, 195), data: True |-- (500, 496), data: False |-- (500, 496), data: False |-- (500, 4), data: (500, 8) @ (8, 4) |-- (250, 246), data: True |-- (250, 246), data: True |-- (740, 725), data: False |-- (740, 11), data: (740, 26) @ (26, 11) |-- (240, 229), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 236), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:57:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:58:00]------------------------- 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: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.208217050690493 0.000000000000000 0.000000000000000 b -3.604108525345247 6.242499081890109 0.000000000000000 c 0.000000000000000 0.000000000000000 10.325186550000000 Atomic positions (fractional): 1 O 0.79480177647606 0.74257913006429 0.61704034679880 15.999 2 O 0.74257913006429 0.94777735358823 0.11704034679880 15.999 3 O 0.05222264641177 0.79480177647606 0.11704034679880 15.999 4 O 0.94777735358823 0.20519822352394 0.61704034679880 15.999 5 O 0.25742086993571 0.05222264641177 0.61704034679880 15.999 6 O 0.20519822352394 0.25742086993571 0.11704034679880 15.999 7 O 0.20519822352394 0.25742086993571 0.38295965320120 15.999 8 O 0.25742086993571 0.05222264641177 0.88295965320120 15.999 9 O 0.94777735358823 0.20519822352394 0.88295965320120 15.999 10 O 0.05222264641177 0.79480177647606 0.38295965320120 15.999 11 O 0.74257913006429 0.94777735358823 0.38295965320120 15.999 12 O 0.79480177647606 0.74257913006429 0.88295965320120 15.999 13 O 0.90746862251587 0.49455768775999 0.75000000000000 15.999 14 O 0.49455768775999 0.58708906524412 0.25000000000000 15.999 15 O 0.41291093475588 0.90746862251587 0.25000000000000 15.999 16 O 0.58708906524412 0.09253137748413 0.75000000000000 15.999 17 O 0.50544231224001 0.41291093475588 0.75000000000000 15.999 18 O 0.09253137748413 0.50544231224001 0.25000000000000 15.999 19 Si 0.24034414071316 0.38795450907556 0.25000000000000 28.085 20 Si 0.38795450907556 0.14761036836241 0.75000000000000 28.085 21 Si 0.85238963163759 0.24034414071316 0.75000000000000 28.085 22 Si 0.14761036836241 0.75965585928684 0.25000000000000 28.085 23 Si 0.61204549092444 0.85238963163759 0.25000000000000 28.085 24 Si 0.75965585928684 0.61204549092444 0.75000000000000 28.085 25 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 26 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 27 Cs 0.33333333333333 0.66666666666667 0.56169834913986 132.905 28 Cs 0.66666666666667 0.33333333333333 0.06169834913986 132.905 29 Cs 0.66666666666667 0.33333333333333 0.43830165086014 132.905 30 Cs 0.33333333333333 0.66666666666667 0.93830165086014 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.416434101380986 0.000000000000000 0.000000000000000 b -7.208217050690494 12.484998163780219 0.000000000000000 c 0.000000000000000 0.000000000000000 10.325186550000000 Atomic positions (fractional): 1 O 0.39740088823803 0.37128956503215 0.61704034679880 15.999 > 1 2 O 0.89740088823803 0.37128956503215 0.61704034679880 15.999 > 1 3 O 0.39740088823803 0.87128956503215 0.61704034679880 15.999 > 1 4 O 0.89740088823803 0.87128956503215 0.61704034679880 15.999 > 1 5 O 0.37128956503215 0.47388867679412 0.11704034679880 15.999 > 5 6 O 0.87128956503215 0.47388867679412 0.11704034679880 15.999 > 5 7 O 0.37128956503215 0.97388867679412 0.11704034679880 15.999 > 5 8 O 0.87128956503215 0.97388867679412 0.11704034679880 15.999 > 5 9 O 0.02611132320588 0.39740088823803 0.11704034679880 15.999 > 9 10 O 0.52611132320588 0.39740088823803 0.11704034679880 15.999 > 9 11 O 0.02611132320588 0.89740088823803 0.11704034679880 15.999 > 9 12 O 0.52611132320588 0.89740088823803 0.11704034679880 15.999 > 9 13 O 0.47388867679412 0.10259911176197 0.61704034679880 15.999 > 13 14 O 0.97388867679412 0.10259911176197 0.61704034679880 15.999 > 13 15 O 0.47388867679412 0.60259911176197 0.61704034679880 15.999 > 13 16 O 0.97388867679412 0.60259911176197 0.61704034679880 15.999 > 13 17 O 0.12871043496785 0.02611132320588 0.61704034679880 15.999 > 17 18 O 0.62871043496785 0.02611132320588 0.61704034679880 15.999 > 17 19 O 0.12871043496785 0.52611132320588 0.61704034679880 15.999 > 17 20 O 0.62871043496785 0.52611132320588 0.61704034679880 15.999 > 17 21 O 0.10259911176197 0.12871043496785 0.11704034679880 15.999 > 21 22 O 0.60259911176197 0.12871043496785 0.11704034679880 15.999 > 21 23 O 0.10259911176197 0.62871043496785 0.11704034679880 15.999 > 21 24 O 0.60259911176197 0.62871043496785 0.11704034679880 15.999 > 21 25 O 0.10259911176197 0.12871043496785 0.38295965320120 15.999 > 25 26 O 0.60259911176197 0.12871043496785 0.38295965320120 15.999 > 25 27 O 0.10259911176197 0.62871043496785 0.38295965320120 15.999 > 25 28 O 0.60259911176197 0.62871043496785 0.38295965320120 15.999 > 25 29 O 0.12871043496785 0.02611132320588 0.88295965320120 15.999 > 29 30 O 0.62871043496785 0.02611132320588 0.88295965320120 15.999 > 29 31 O 0.12871043496785 0.52611132320588 0.88295965320120 15.999 > 29 32 O 0.62871043496785 0.52611132320588 0.88295965320120 15.999 > 29 33 O 0.47388867679412 0.10259911176197 0.88295965320120 15.999 > 33 34 O 0.97388867679412 0.10259911176197 0.88295965320120 15.999 > 33 35 O 0.47388867679412 0.60259911176197 0.88295965320120 15.999 > 33 36 O 0.97388867679412 0.60259911176197 0.88295965320120 15.999 > 33 37 O 0.02611132320588 0.39740088823803 0.38295965320120 15.999 > 37 38 O 0.52611132320588 0.39740088823803 0.38295965320120 15.999 > 37 39 O 0.02611132320588 0.89740088823803 0.38295965320120 15.999 > 37 40 O 0.52611132320588 0.89740088823803 0.38295965320120 15.999 > 37 41 O 0.37128956503215 0.47388867679412 0.38295965320120 15.999 > 41 42 O 0.87128956503215 0.47388867679412 0.38295965320120 15.999 > 41 43 O 0.37128956503215 0.97388867679412 0.38295965320120 15.999 > 41 44 O 0.87128956503215 0.97388867679412 0.38295965320120 15.999 > 41 45 O 0.39740088823803 0.37128956503215 0.88295965320120 15.999 > 45 46 O 0.89740088823803 0.37128956503215 0.88295965320120 15.999 > 45 47 O 0.39740088823803 0.87128956503215 0.88295965320120 15.999 > 45 48 O 0.89740088823803 0.87128956503215 0.88295965320120 15.999 > 45 49 O 0.45373431125793 0.24727884387999 0.75000000000000 15.999 > 49 50 O 0.95373431125793 0.24727884387999 0.75000000000000 15.999 > 49 51 O 0.45373431125793 0.74727884387999 0.75000000000000 15.999 > 49 52 O 0.95373431125793 0.74727884387999 0.75000000000000 15.999 > 49 53 O 0.24727884387999 0.29354453262206 0.25000000000000 15.999 > 53 54 O 0.74727884387999 0.29354453262206 0.25000000000000 15.999 > 53 55 O 0.24727884387999 0.79354453262206 0.25000000000000 15.999 > 53 56 O 0.74727884387999 0.79354453262206 0.25000000000000 15.999 > 53 57 O 0.20645546737794 0.45373431125793 0.25000000000000 15.999 > 57 58 O 0.70645546737794 0.45373431125793 0.25000000000000 15.999 > 57 59 O 0.20645546737794 0.95373431125793 0.25000000000000 15.999 > 57 60 O 0.70645546737794 0.95373431125793 0.25000000000000 15.999 > 57 61 O 0.29354453262206 0.04626568874207 0.75000000000000 15.999 > 61 62 O 0.79354453262206 0.04626568874207 0.75000000000000 15.999 > 61 63 O 0.29354453262206 0.54626568874207 0.75000000000000 15.999 > 61 64 O 0.79354453262206 0.54626568874207 0.75000000000000 15.999 > 61 65 O 0.25272115612001 0.20645546737794 0.75000000000000 15.999 > 65 66 O 0.75272115612001 0.20645546737794 0.75000000000000 15.999 > 65 67 O 0.25272115612001 0.70645546737794 0.75000000000000 15.999 > 65 68 O 0.75272115612001 0.70645546737794 0.75000000000000 15.999 > 65 69 O 0.04626568874207 0.25272115612001 0.25000000000000 15.999 > 69 70 O 0.54626568874207 0.25272115612001 0.25000000000000 15.999 > 69 71 O 0.04626568874207 0.75272115612001 0.25000000000000 15.999 > 69 72 O 0.54626568874207 0.75272115612001 0.25000000000000 15.999 > 69 73 Si 0.12017207035658 0.19397725453778 0.25000000000000 28.085 > 73 74 Si 0.62017207035658 0.19397725453778 0.25000000000000 28.085 > 73 75 Si 0.12017207035658 0.69397725453778 0.25000000000000 28.085 > 73 76 Si 0.62017207035658 0.69397725453778 0.25000000000000 28.085 > 73 77 Si 0.19397725453778 0.07380518418120 0.75000000000000 28.085 > 77 78 Si 0.69397725453778 0.07380518418120 0.75000000000000 28.085 > 77 79 Si 0.19397725453778 0.57380518418120 0.75000000000000 28.085 > 77 80 Si 0.69397725453778 0.57380518418120 0.75000000000000 28.085 > 77 81 Si 0.42619481581880 0.12017207035658 0.75000000000000 28.085 > 81 82 Si 0.92619481581880 0.12017207035658 0.75000000000000 28.085 > 81 83 Si 0.42619481581880 0.62017207035658 0.75000000000000 28.085 > 81 84 Si 0.92619481581880 0.62017207035658 0.75000000000000 28.085 > 81 85 Si 0.07380518418120 0.37982792964342 0.25000000000000 28.085 > 85 86 Si 0.57380518418120 0.37982792964342 0.25000000000000 28.085 > 85 87 Si 0.07380518418120 0.87982792964342 0.25000000000000 28.085 > 85 88 Si 0.57380518418120 0.87982792964342 0.25000000000000 28.085 > 85 89 Si 0.30602274546222 0.42619481581880 0.25000000000000 28.085 > 89 90 Si 0.80602274546222 0.42619481581880 0.25000000000000 28.085 > 89 91 Si 0.30602274546222 0.92619481581880 0.25000000000000 28.085 > 89 92 Si 0.80602274546222 0.92619481581880 0.25000000000000 28.085 > 89 93 Si 0.37982792964342 0.30602274546222 0.75000000000000 28.085 > 93 94 Si 0.87982792964342 0.30602274546222 0.75000000000000 28.085 > 93 95 Si 0.37982792964342 0.80602274546222 0.75000000000000 28.085 > 93 96 Si 0.87982792964342 0.80602274546222 0.75000000000000 28.085 > 93 97 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 97 98 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 97 99 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 97 100 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 97 101 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 101 102 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 101 103 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 101 104 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 101 105 Cs 0.16666666666667 0.33333333333333 0.56169834913986 132.905 > 105 106 Cs 0.66666666666667 0.33333333333333 0.56169834913986 132.905 > 105 107 Cs 0.16666666666667 0.83333333333333 0.56169834913986 132.905 > 105 108 Cs 0.66666666666667 0.83333333333333 0.56169834913986 132.905 > 105 109 Cs 0.33333333333333 0.16666666666667 0.06169834913986 132.905 > 109 110 Cs 0.83333333333333 0.16666666666667 0.06169834913986 132.905 > 109 111 Cs 0.33333333333333 0.66666666666667 0.06169834913986 132.905 > 109 112 Cs 0.83333333333333 0.66666666666667 0.06169834913986 132.905 > 109 113 Cs 0.33333333333333 0.16666666666667 0.43830165086014 132.905 > 113 114 Cs 0.83333333333333 0.16666666666667 0.43830165086014 132.905 > 113 115 Cs 0.33333333333333 0.66666666666667 0.43830165086014 132.905 > 113 116 Cs 0.83333333333333 0.66666666666667 0.43830165086014 132.905 > 113 117 Cs 0.16666666666667 0.33333333333333 0.93830165086014 132.905 > 117 118 Cs 0.66666666666667 0.33333333333333 0.93830165086014 132.905 > 117 119 Cs 0.16666666666667 0.83333333333333 0.93830165086014 132.905 > 117 120 Cs 0.66666666666667 0.83333333333333 0.93830165086014 132.905 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0450552 0.0000004 0.0000000 -0.0000004 3.0450552 0.0000000 0.0000000 0.0000000 3.2127339 -------------------------- Born effective charges -------------------------- 1 O -1.3171299 -0.2015908 0.0915946 -0.2392064 -2.4861156 1.0217610 0.1488338 1.1056639 -2.5205581 2 O -2.3847400 -0.3771786 0.9306683 -0.4147942 -1.4185056 0.4315573 1.0319499 0.4239381 -2.5205581 3 O -2.0029984 0.6351927 -0.8390737 0.5975772 -1.8002471 0.5902037 -0.8831161 0.6817258 -2.5205581 4 O -2.0029984 0.6351927 0.8390737 0.5975772 -1.8002471 -0.5902037 0.8831161 -0.6817258 -2.5205581 5 O -2.3847400 -0.3771786 -0.9306683 -0.4147942 -1.4185056 -0.4315573 -1.0319499 -0.4239381 -2.5205581 6 O -1.3171299 -0.2015908 -0.0915946 -0.2392064 -2.4861156 -1.0217610 -0.1488338 -1.1056639 -2.5205581 7 O -1.3171299 -0.2015908 0.0915946 -0.2392064 -2.4861156 1.0217610 0.1488338 1.1056639 -2.5205581 8 O -2.3847400 -0.3771786 0.9306683 -0.4147942 -1.4185056 0.4315573 1.0319499 0.4239381 -2.5205581 9 O -2.0029984 0.6351927 -0.8390737 0.5975772 -1.8002471 0.5902037 -0.8831161 0.6817258 -2.5205581 10 O -2.0029984 0.6351927 0.8390737 0.5975772 -1.8002471 -0.5902037 0.8831161 -0.6817258 -2.5205581 11 O -2.3847400 -0.3771786 -0.9306683 -0.4147942 -1.4185056 -0.4315573 -1.0319499 -0.4239381 -2.5205581 12 O -1.3171299 -0.2015908 -0.0915946 -0.2392064 -2.4861156 -1.0217610 -0.1488338 -1.1056639 -2.5205581 13 O -2.0722847 0.6802120 0.0000000 0.8540390 -2.3408210 0.0000000 0.0000000 0.0000000 -1.3487907 14 O -1.6093368 -0.5867559 0.0000000 -0.4129289 -2.8037689 0.0000000 0.0000000 0.0000000 -1.3487907 15 O -2.9380371 -0.3541966 0.0000000 -0.1803696 -1.4750686 0.0000000 0.0000000 0.0000000 -1.3487907 16 O -2.9380371 -0.3541966 0.0000000 -0.1803696 -1.4750686 0.0000000 0.0000000 0.0000000 -1.3487907 17 O -1.6093368 -0.5867559 0.0000000 -0.4129289 -2.8037689 0.0000000 0.0000000 0.0000000 -1.3487907 18 O -2.0722847 0.6802120 0.0000000 0.8540390 -2.3408210 0.0000000 0.0000000 0.0000000 -1.3487907 19 Si 2.8164946 0.0352864 0.0000000 -0.3054484 3.8142301 0.0000000 0.0000000 0.0000000 3.6745582 20 Si 3.4478126 0.6699401 0.0000000 0.3292052 3.1829121 0.0000000 0.0000000 0.0000000 3.6745582 21 Si 3.6817799 -0.1941242 0.0000000 -0.5348591 2.9489449 0.0000000 0.0000000 0.0000000 3.6745582 22 Si 3.6817799 -0.1941242 0.0000000 -0.5348591 2.9489449 0.0000000 0.0000000 0.0000000 3.6745582 23 Si 3.4478126 0.6699401 0.0000000 0.3292052 3.1829121 0.0000000 0.0000000 0.0000000 3.6745582 24 Si 2.8164946 0.0352864 0.0000000 -0.3054484 3.8142301 0.0000000 0.0000000 0.0000000 3.6745582 25 Zr 5.1008935 -0.3503883 0.0000000 0.3503883 5.1008935 0.0000000 0.0000000 0.0000000 5.7748931 26 Zr 5.1008935 -0.3503883 0.0000000 0.3503883 5.1008935 0.0000000 0.0000000 0.0000000 5.7748931 27 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 28 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 29 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 30 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000040 (xxx) 0.00000040 (xxx) 0.00000040 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000161 (xy) -0.00000161 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:58:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:58:22]------------------------- 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: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.208217050690493 0.000000000000000 0.000000000000000 b -3.604108525345247 6.242499081890109 0.000000000000000 c 0.000000000000000 0.000000000000000 10.325186550000000 Atomic positions (fractional): 1 O 0.79480177647606 0.74257913006429 0.61704034679880 15.999 2 O 0.74257913006429 0.94777735358823 0.11704034679880 15.999 3 O 0.05222264641177 0.79480177647606 0.11704034679880 15.999 4 O 0.94777735358823 0.20519822352394 0.61704034679880 15.999 5 O 0.25742086993571 0.05222264641177 0.61704034679880 15.999 6 O 0.20519822352394 0.25742086993571 0.11704034679880 15.999 7 O 0.20519822352394 0.25742086993571 0.38295965320120 15.999 8 O 0.25742086993571 0.05222264641177 0.88295965320120 15.999 9 O 0.94777735358823 0.20519822352394 0.88295965320120 15.999 10 O 0.05222264641177 0.79480177647606 0.38295965320120 15.999 11 O 0.74257913006429 0.94777735358823 0.38295965320120 15.999 12 O 0.79480177647606 0.74257913006429 0.88295965320120 15.999 13 O 0.90746862251587 0.49455768775999 0.75000000000000 15.999 14 O 0.49455768775999 0.58708906524412 0.25000000000000 15.999 15 O 0.41291093475588 0.90746862251587 0.25000000000000 15.999 16 O 0.58708906524412 0.09253137748413 0.75000000000000 15.999 17 O 0.50544231224001 0.41291093475588 0.75000000000000 15.999 18 O 0.09253137748413 0.50544231224001 0.25000000000000 15.999 19 Si 0.24034414071316 0.38795450907556 0.25000000000000 28.085 20 Si 0.38795450907556 0.14761036836241 0.75000000000000 28.085 21 Si 0.85238963163759 0.24034414071316 0.75000000000000 28.085 22 Si 0.14761036836241 0.75965585928684 0.25000000000000 28.085 23 Si 0.61204549092444 0.85238963163759 0.25000000000000 28.085 24 Si 0.75965585928684 0.61204549092444 0.75000000000000 28.085 25 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 26 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 27 Cs 0.33333333333333 0.66666666666667 0.56169834913986 132.905 28 Cs 0.66666666666667 0.33333333333333 0.06169834913986 132.905 29 Cs 0.66666666666667 0.33333333333333 0.43830165086014 132.905 30 Cs 0.33333333333333 0.66666666666667 0.93830165086014 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.416434101380986 0.000000000000000 0.000000000000000 b -7.208217050690494 12.484998163780219 0.000000000000000 c 0.000000000000000 0.000000000000000 10.325186550000000 Atomic positions (fractional): 1 O 0.39740088823803 0.37128956503215 0.61704034679880 15.999 > 1 2 O 0.89740088823803 0.37128956503215 0.61704034679880 15.999 > 1 3 O 0.39740088823803 0.87128956503215 0.61704034679880 15.999 > 1 4 O 0.89740088823803 0.87128956503215 0.61704034679880 15.999 > 1 5 O 0.37128956503215 0.47388867679412 0.11704034679880 15.999 > 5 6 O 0.87128956503215 0.47388867679412 0.11704034679880 15.999 > 5 7 O 0.37128956503215 0.97388867679412 0.11704034679880 15.999 > 5 8 O 0.87128956503215 0.97388867679412 0.11704034679880 15.999 > 5 9 O 0.02611132320588 0.39740088823803 0.11704034679880 15.999 > 9 10 O 0.52611132320588 0.39740088823803 0.11704034679880 15.999 > 9 11 O 0.02611132320588 0.89740088823803 0.11704034679880 15.999 > 9 12 O 0.52611132320588 0.89740088823803 0.11704034679880 15.999 > 9 13 O 0.47388867679412 0.10259911176197 0.61704034679880 15.999 > 13 14 O 0.97388867679412 0.10259911176197 0.61704034679880 15.999 > 13 15 O 0.47388867679412 0.60259911176197 0.61704034679880 15.999 > 13 16 O 0.97388867679412 0.60259911176197 0.61704034679880 15.999 > 13 17 O 0.12871043496785 0.02611132320588 0.61704034679880 15.999 > 17 18 O 0.62871043496785 0.02611132320588 0.61704034679880 15.999 > 17 19 O 0.12871043496785 0.52611132320588 0.61704034679880 15.999 > 17 20 O 0.62871043496785 0.52611132320588 0.61704034679880 15.999 > 17 21 O 0.10259911176197 0.12871043496785 0.11704034679880 15.999 > 21 22 O 0.60259911176197 0.12871043496785 0.11704034679880 15.999 > 21 23 O 0.10259911176197 0.62871043496785 0.11704034679880 15.999 > 21 24 O 0.60259911176197 0.62871043496785 0.11704034679880 15.999 > 21 25 O 0.10259911176197 0.12871043496785 0.38295965320120 15.999 > 25 26 O 0.60259911176197 0.12871043496785 0.38295965320120 15.999 > 25 27 O 0.10259911176197 0.62871043496785 0.38295965320120 15.999 > 25 28 O 0.60259911176197 0.62871043496785 0.38295965320120 15.999 > 25 29 O 0.12871043496785 0.02611132320588 0.88295965320120 15.999 > 29 30 O 0.62871043496785 0.02611132320588 0.88295965320120 15.999 > 29 31 O 0.12871043496785 0.52611132320588 0.88295965320120 15.999 > 29 32 O 0.62871043496785 0.52611132320588 0.88295965320120 15.999 > 29 33 O 0.47388867679412 0.10259911176197 0.88295965320120 15.999 > 33 34 O 0.97388867679412 0.10259911176197 0.88295965320120 15.999 > 33 35 O 0.47388867679412 0.60259911176197 0.88295965320120 15.999 > 33 36 O 0.97388867679412 0.60259911176197 0.88295965320120 15.999 > 33 37 O 0.02611132320588 0.39740088823803 0.38295965320120 15.999 > 37 38 O 0.52611132320588 0.39740088823803 0.38295965320120 15.999 > 37 39 O 0.02611132320588 0.89740088823803 0.38295965320120 15.999 > 37 40 O 0.52611132320588 0.89740088823803 0.38295965320120 15.999 > 37 41 O 0.37128956503215 0.47388867679412 0.38295965320120 15.999 > 41 42 O 0.87128956503215 0.47388867679412 0.38295965320120 15.999 > 41 43 O 0.37128956503215 0.97388867679412 0.38295965320120 15.999 > 41 44 O 0.87128956503215 0.97388867679412 0.38295965320120 15.999 > 41 45 O 0.39740088823803 0.37128956503215 0.88295965320120 15.999 > 45 46 O 0.89740088823803 0.37128956503215 0.88295965320120 15.999 > 45 47 O 0.39740088823803 0.87128956503215 0.88295965320120 15.999 > 45 48 O 0.89740088823803 0.87128956503215 0.88295965320120 15.999 > 45 49 O 0.45373431125793 0.24727884387999 0.75000000000000 15.999 > 49 50 O 0.95373431125793 0.24727884387999 0.75000000000000 15.999 > 49 51 O 0.45373431125793 0.74727884387999 0.75000000000000 15.999 > 49 52 O 0.95373431125793 0.74727884387999 0.75000000000000 15.999 > 49 53 O 0.24727884387999 0.29354453262206 0.25000000000000 15.999 > 53 54 O 0.74727884387999 0.29354453262206 0.25000000000000 15.999 > 53 55 O 0.24727884387999 0.79354453262206 0.25000000000000 15.999 > 53 56 O 0.74727884387999 0.79354453262206 0.25000000000000 15.999 > 53 57 O 0.20645546737794 0.45373431125793 0.25000000000000 15.999 > 57 58 O 0.70645546737794 0.45373431125793 0.25000000000000 15.999 > 57 59 O 0.20645546737794 0.95373431125793 0.25000000000000 15.999 > 57 60 O 0.70645546737794 0.95373431125793 0.25000000000000 15.999 > 57 61 O 0.29354453262206 0.04626568874207 0.75000000000000 15.999 > 61 62 O 0.79354453262206 0.04626568874207 0.75000000000000 15.999 > 61 63 O 0.29354453262206 0.54626568874207 0.75000000000000 15.999 > 61 64 O 0.79354453262206 0.54626568874207 0.75000000000000 15.999 > 61 65 O 0.25272115612001 0.20645546737794 0.75000000000000 15.999 > 65 66 O 0.75272115612001 0.20645546737794 0.75000000000000 15.999 > 65 67 O 0.25272115612001 0.70645546737794 0.75000000000000 15.999 > 65 68 O 0.75272115612001 0.70645546737794 0.75000000000000 15.999 > 65 69 O 0.04626568874207 0.25272115612001 0.25000000000000 15.999 > 69 70 O 0.54626568874207 0.25272115612001 0.25000000000000 15.999 > 69 71 O 0.04626568874207 0.75272115612001 0.25000000000000 15.999 > 69 72 O 0.54626568874207 0.75272115612001 0.25000000000000 15.999 > 69 73 Si 0.12017207035658 0.19397725453778 0.25000000000000 28.085 > 73 74 Si 0.62017207035658 0.19397725453778 0.25000000000000 28.085 > 73 75 Si 0.12017207035658 0.69397725453778 0.25000000000000 28.085 > 73 76 Si 0.62017207035658 0.69397725453778 0.25000000000000 28.085 > 73 77 Si 0.19397725453778 0.07380518418120 0.75000000000000 28.085 > 77 78 Si 0.69397725453778 0.07380518418120 0.75000000000000 28.085 > 77 79 Si 0.19397725453778 0.57380518418120 0.75000000000000 28.085 > 77 80 Si 0.69397725453778 0.57380518418120 0.75000000000000 28.085 > 77 81 Si 0.42619481581880 0.12017207035658 0.75000000000000 28.085 > 81 82 Si 0.92619481581880 0.12017207035658 0.75000000000000 28.085 > 81 83 Si 0.42619481581880 0.62017207035658 0.75000000000000 28.085 > 81 84 Si 0.92619481581880 0.62017207035658 0.75000000000000 28.085 > 81 85 Si 0.07380518418120 0.37982792964342 0.25000000000000 28.085 > 85 86 Si 0.57380518418120 0.37982792964342 0.25000000000000 28.085 > 85 87 Si 0.07380518418120 0.87982792964342 0.25000000000000 28.085 > 85 88 Si 0.57380518418120 0.87982792964342 0.25000000000000 28.085 > 85 89 Si 0.30602274546222 0.42619481581880 0.25000000000000 28.085 > 89 90 Si 0.80602274546222 0.42619481581880 0.25000000000000 28.085 > 89 91 Si 0.30602274546222 0.92619481581880 0.25000000000000 28.085 > 89 92 Si 0.80602274546222 0.92619481581880 0.25000000000000 28.085 > 89 93 Si 0.37982792964342 0.30602274546222 0.75000000000000 28.085 > 93 94 Si 0.87982792964342 0.30602274546222 0.75000000000000 28.085 > 93 95 Si 0.37982792964342 0.80602274546222 0.75000000000000 28.085 > 93 96 Si 0.87982792964342 0.80602274546222 0.75000000000000 28.085 > 93 97 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 97 98 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 97 99 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 97 100 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 97 101 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 101 102 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 101 103 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 101 104 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 101 105 Cs 0.16666666666667 0.33333333333333 0.56169834913986 132.905 > 105 106 Cs 0.66666666666667 0.33333333333333 0.56169834913986 132.905 > 105 107 Cs 0.16666666666667 0.83333333333333 0.56169834913986 132.905 > 105 108 Cs 0.66666666666667 0.83333333333333 0.56169834913986 132.905 > 105 109 Cs 0.33333333333333 0.16666666666667 0.06169834913986 132.905 > 109 110 Cs 0.83333333333333 0.16666666666667 0.06169834913986 132.905 > 109 111 Cs 0.33333333333333 0.66666666666667 0.06169834913986 132.905 > 109 112 Cs 0.83333333333333 0.66666666666667 0.06169834913986 132.905 > 109 113 Cs 0.33333333333333 0.16666666666667 0.43830165086014 132.905 > 113 114 Cs 0.83333333333333 0.16666666666667 0.43830165086014 132.905 > 113 115 Cs 0.33333333333333 0.66666666666667 0.43830165086014 132.905 > 113 116 Cs 0.83333333333333 0.66666666666667 0.43830165086014 132.905 > 113 117 Cs 0.16666666666667 0.33333333333333 0.93830165086014 132.905 > 117 118 Cs 0.66666666666667 0.33333333333333 0.93830165086014 132.905 > 117 119 Cs 0.16666666666667 0.83333333333333 0.93830165086014 132.905 > 117 120 Cs 0.66666666666667 0.83333333333333 0.93830165086014 132.905 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0450552 0.0000004 0.0000000 -0.0000004 3.0450552 0.0000000 0.0000000 0.0000000 3.2127339 -------------------------- Born effective charges -------------------------- 1 O -1.3171299 -0.2015908 0.0915946 -0.2392064 -2.4861156 1.0217610 0.1488338 1.1056639 -2.5205581 2 O -2.3847400 -0.3771786 0.9306683 -0.4147942 -1.4185056 0.4315573 1.0319499 0.4239381 -2.5205581 3 O -2.0029984 0.6351927 -0.8390737 0.5975772 -1.8002471 0.5902037 -0.8831161 0.6817258 -2.5205581 4 O -2.0029984 0.6351927 0.8390737 0.5975772 -1.8002471 -0.5902037 0.8831161 -0.6817258 -2.5205581 5 O -2.3847400 -0.3771786 -0.9306683 -0.4147942 -1.4185056 -0.4315573 -1.0319499 -0.4239381 -2.5205581 6 O -1.3171299 -0.2015908 -0.0915946 -0.2392064 -2.4861156 -1.0217610 -0.1488338 -1.1056639 -2.5205581 7 O -1.3171299 -0.2015908 0.0915946 -0.2392064 -2.4861156 1.0217610 0.1488338 1.1056639 -2.5205581 8 O -2.3847400 -0.3771786 0.9306683 -0.4147942 -1.4185056 0.4315573 1.0319499 0.4239381 -2.5205581 9 O -2.0029984 0.6351927 -0.8390737 0.5975772 -1.8002471 0.5902037 -0.8831161 0.6817258 -2.5205581 10 O -2.0029984 0.6351927 0.8390737 0.5975772 -1.8002471 -0.5902037 0.8831161 -0.6817258 -2.5205581 11 O -2.3847400 -0.3771786 -0.9306683 -0.4147942 -1.4185056 -0.4315573 -1.0319499 -0.4239381 -2.5205581 12 O -1.3171299 -0.2015908 -0.0915946 -0.2392064 -2.4861156 -1.0217610 -0.1488338 -1.1056639 -2.5205581 13 O -2.0722847 0.6802120 0.0000000 0.8540390 -2.3408210 0.0000000 0.0000000 0.0000000 -1.3487907 14 O -1.6093368 -0.5867559 0.0000000 -0.4129289 -2.8037689 0.0000000 0.0000000 0.0000000 -1.3487907 15 O -2.9380371 -0.3541966 0.0000000 -0.1803696 -1.4750686 0.0000000 0.0000000 0.0000000 -1.3487907 16 O -2.9380371 -0.3541966 0.0000000 -0.1803696 -1.4750686 0.0000000 0.0000000 0.0000000 -1.3487907 17 O -1.6093368 -0.5867559 0.0000000 -0.4129289 -2.8037689 0.0000000 0.0000000 0.0000000 -1.3487907 18 O -2.0722847 0.6802120 0.0000000 0.8540390 -2.3408210 0.0000000 0.0000000 0.0000000 -1.3487907 19 Si 2.8164946 0.0352864 0.0000000 -0.3054484 3.8142301 0.0000000 0.0000000 0.0000000 3.6745582 20 Si 3.4478126 0.6699401 0.0000000 0.3292052 3.1829121 0.0000000 0.0000000 0.0000000 3.6745582 21 Si 3.6817799 -0.1941242 0.0000000 -0.5348591 2.9489449 0.0000000 0.0000000 0.0000000 3.6745582 22 Si 3.6817799 -0.1941242 0.0000000 -0.5348591 2.9489449 0.0000000 0.0000000 0.0000000 3.6745582 23 Si 3.4478126 0.6699401 0.0000000 0.3292052 3.1829121 0.0000000 0.0000000 0.0000000 3.6745582 24 Si 2.8164946 0.0352864 0.0000000 -0.3054484 3.8142301 0.0000000 0.0000000 0.0000000 3.6745582 25 Zr 5.1008935 -0.3503883 0.0000000 0.3503883 5.1008935 0.0000000 0.0000000 0.0000000 5.7748931 26 Zr 5.1008935 -0.3503883 0.0000000 0.3503883 5.1008935 0.0000000 0.0000000 0.0000000 5.7748931 27 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 28 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 29 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 30 Cs 1.4912073 -0.0064101 0.0000000 0.0064101 1.4912073 0.0000000 0.0000000 0.0000000 1.1855765 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000040 (xxx) 0.00000040 (xxx) 0.00000040 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] 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: 0.54, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 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| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.608 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.762 ( 0.000 0.000 0.000) 0.000 8.762 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 9.551 ( 0.000 0.000 0.000) 0.000 9.772 ( 0.000 0.000 0.000) 0.000 9.772 ( 0.000 0.000 0.000) 0.000 10.090 ( 0.000 0.000 0.000) 0.000 10.108 ( 0.000 0.000 0.000) 0.000 10.108 ( 0.000 0.000 0.000) 0.000 10.150 ( 0.000 0.000 0.000) 0.000 10.150 ( 0.000 0.000 0.000) 0.000 10.488 ( 0.000 0.000 0.000) 0.000 10.612 ( 0.000 0.000 0.000) 0.000 10.612 ( 0.000 0.000 0.000) 0.000 12.076 ( 0.000 0.000 0.000) 0.000 12.076 ( 0.000 0.000 0.000) 0.000 12.516 ( 0.000 0.000 0.000) 0.000 12.516 ( 0.000 0.000 0.000) 0.000 12.709 ( 0.000 0.000 0.000) 0.000 13.426 ( 0.000 0.000 0.000) 0.000 14.734 ( 0.000 0.000 0.000) 0.000 14.734 ( 0.000 0.000 0.000) 0.000 15.107 ( 0.000 0.000 0.000) 0.000 15.107 ( 0.000 0.000 0.000) 0.000 15.884 ( 0.000 0.000 0.000) 0.000 16.050 ( 0.000 0.000 0.000) 0.000 16.065 ( 0.000 0.000 0.000) 0.000 16.843 ( 0.000 0.000 0.000) 0.000 18.133 ( 0.000 0.000 0.000) 0.000 18.368 ( 0.000 0.000 0.000) 0.000 20.922 ( 0.000 0.000 0.000) 0.000 20.922 ( 0.000 0.000 0.000) 0.000 20.946 ( 0.000 0.000 0.000) 0.000 20.946 ( 0.000 0.000 0.000) 0.000 27.216 ( 0.000 0.000 0.000) 0.000 27.216 ( 0.000 0.000 0.000) 0.000 27.390 ( 0.000 0.000 0.000) 0.000 27.390 ( 0.000 0.000 0.000) 0.000 27.612 ( 0.000 0.000 0.000) 0.000 27.632 ( 0.000 0.000 0.000) 0.000 28.677 ( 0.000 0.000 0.000) 0.000 29.048 ( 0.000 0.000 0.000) 0.000 29.048 ( 0.000 0.000 0.000) 0.000 29.137 ( 0.000 0.000 0.000) 0.000 29.137 ( 0.000 0.000 0.000) 0.000 29.500 ( 0.000 0.000 0.000) 0.000 29.500 ( 0.000 0.000 0.000) 0.000 29.584 ( 0.000 0.000 0.000) 0.000 29.584 ( 0.000 0.000 0.000) 0.000 29.619 ( 0.000 0.000 0.000) 0.000 31.211 ( 0.000 0.000 0.000) 0.000 33.944 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 26.737 15.436 0.000) 30.873 0.661 ( 25.711 14.677 0.000) 29.606 1.073 ( 42.503 24.636 0.000) 49.127 1.515 ( -1.255 -0.635 0.000) 1.406 1.526 ( 0.046 -0.060 0.000) 0.076 1.729 ( 0.323 0.204 0.000) 0.383 1.827 ( -2.064 -1.210 0.000) 2.393 1.836 ( -1.192 -0.681 0.000) 1.373 1.913 ( -2.184 -1.635 0.000) 2.728 1.934 ( -0.894 -0.149 0.000) 0.907 2.198 ( -0.537 -0.301 0.000) 0.615 2.275 ( -4.642 -2.713 0.000) 5.377 2.313 ( 0.530 -1.153 0.000) 1.269 2.365 ( 4.504 3.914 0.000) 5.967 2.763 ( 1.565 0.904 0.000) 1.808 3.070 ( -9.739 -6.852 0.000) 11.907 3.168 ( -0.571 1.080 0.000) 1.222 3.589 ( -18.405 -10.472 0.000) 21.175 3.953 ( 1.118 0.326 0.000) 1.165 4.281 ( 2.602 1.429 0.000) 2.968 4.387 ( 7.098 2.420 0.000) 7.499 4.501 ( 1.370 0.612 0.000) 1.500 4.554 ( -5.242 0.280 0.000) 5.249 4.683 ( 7.366 2.837 0.000) 7.894 4.762 ( -10.443 -13.936 0.000) 17.415 4.929 ( -20.378 9.718 0.000) 22.577 5.109 ( 10.009 -12.002 0.000) 15.628 5.362 ( -4.701 1.000 0.000) 4.807 5.506 ( 9.792 6.614 0.000) 11.817 5.966 ( 9.975 4.933 0.000) 11.128 5.998 ( 8.961 5.709 0.000) 10.625 6.473 ( -2.784 -1.606 0.000) 3.214 6.665 ( -5.191 -2.927 0.000) 5.959 6.940 ( -0.915 -0.526 0.000) 1.055 7.410 ( -13.962 -8.153 0.000) 16.168 7.471 ( -2.790 -1.611 0.000) 3.222 8.086 ( -0.289 0.121 0.000) 0.313 8.114 ( 3.056 1.409 0.000) 3.365 8.639 ( -12.276 -7.113 0.000) 14.188 8.863 ( 4.959 2.883 0.000) 5.736 8.998 ( -6.813 -4.054 0.000) 7.928 9.397 ( -9.420 -5.481 0.000) 10.899 9.741 ( -2.380 -1.591 0.000) 2.862 9.868 ( 4.256 2.986 0.000) 5.200 9.893 ( -13.275 -7.570 0.000) 15.282 10.092 ( -1.127 -1.486 0.000) 1.865 10.125 ( -1.906 -0.519 0.000) 1.976 10.159 ( 4.135 2.934 0.000) 5.070 10.577 ( 4.649 -7.028 0.000) 8.427 10.622 ( -2.528 9.877 0.000) 10.196 10.783 ( 13.826 4.949 0.000) 14.685 11.479 ( 2.768 4.740 0.000) 5.489 12.108 ( 5.186 -3.162 0.000) 6.074 12.251 ( 8.814 8.791 0.000) 12.448 12.538 ( 2.515 1.287 0.000) 2.825 12.821 ( 10.201 6.011 0.000) 11.841 13.177 ( -1.656 -0.752 0.000) 1.819 13.473 ( 3.186 1.876 0.000) 3.697 14.736 ( 0.206 0.070 0.000) 0.217 14.787 ( 4.419 2.628 0.000) 5.141 15.112 ( 0.460 0.120 0.000) 0.475 15.163 ( 4.429 2.674 0.000) 5.174 15.868 ( -1.287 -0.742 0.000) 1.485 16.023 ( -2.239 -1.291 0.000) 2.585 16.032 ( -2.654 -1.530 0.000) 3.063 16.806 ( -3.183 -1.838 0.000) 3.676 18.103 ( -2.401 -1.383 0.000) 2.771 18.283 ( -6.724 -3.885 0.000) 7.766 20.903 ( -2.164 -1.289 0.000) 2.519 20.924 ( -1.406 -0.372 0.000) 1.455 20.966 ( 2.039 0.756 0.000) 2.174 21.714 ( -2.964 -1.678 0.000) 3.406 27.203 ( -1.384 -0.184 0.000) 1.397 27.305 ( -6.172 -4.686 0.000) 7.749 27.391 ( -0.174 0.398 0.000) 0.434 27.615 ( 0.155 0.089 0.000) 0.179 27.627 ( -0.359 -0.208 0.000) 0.415 28.668 ( -0.748 -0.432 0.000) 0.864 28.749 ( 7.397 4.090 0.000) 8.452 29.048 ( 0.022 0.033 0.000) 0.039 29.072 ( 1.974 1.112 0.000) 2.266 29.139 ( 0.095 0.067 0.000) 0.116 29.148 ( 0.850 0.487 0.000) 0.980 29.491 ( 0.400 -0.847 0.000) 0.936 29.513 ( 0.812 3.106 0.000) 3.210 29.614 ( 2.857 -0.094 0.000) 2.859 29.717 ( 6.349 4.009 0.000) 7.508 30.919 ( -10.495 -6.042 0.000) 12.110 31.330 ( 5.227 3.027 0.000) 6.040 33.843 ( -8.222 -4.747 0.000) 9.493 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 15.824 9.631 0.000) 18.525 1.186 ( 17.248 10.070 0.000) 19.972 1.449 ( -5.049 -2.406 0.000) 5.593 1.528 ( 0.591 -0.426 0.000) 0.728 1.721 ( -1.880 -0.802 0.000) 2.044 1.752 ( 6.404 0.733 0.000) 6.446 1.773 ( -1.242 -1.177 0.000) 1.711 1.802 ( -1.567 -0.678 0.000) 1.708 1.909 ( -1.801 -0.123 0.000) 1.805 1.917 ( 9.752 7.072 0.000) 12.047 2.188 ( -1.128 -1.373 0.000) 1.777 2.196 ( 0.818 0.574 0.000) 0.999 2.301 ( -0.158 -1.412 0.000) 1.421 2.509 ( 5.997 4.314 0.000) 7.387 2.643 ( -21.759 -14.344 0.000) 26.061 2.959 ( 18.348 10.602 0.000) 21.191 3.153 ( -3.350 2.981 0.000) 4.485 3.329 ( -7.463 -2.546 0.000) 7.885 3.812 ( -12.721 -14.594 0.000) 19.360 4.294 ( -6.246 -14.311 0.000) 15.614 4.331 ( 1.075 1.656 0.000) 1.974 4.443 ( -0.952 -5.721 0.000) 5.800 4.508 ( -17.836 -4.678 0.000) 18.439 4.627 ( -6.230 4.488 0.000) 7.678 4.718 ( 6.647 23.570 0.000) 24.489 4.940 ( 17.890 1.600 0.000) 17.962 5.132 ( 5.850 -4.878 0.000) 7.617 5.346 ( 0.387 1.777 0.000) 1.819 5.850 ( 12.932 8.136 0.000) 15.279 6.120 ( 0.459 1.444 0.000) 1.515 6.225 ( 13.355 7.082 0.000) 15.117 6.305 ( -13.908 -7.403 0.000) 15.755 6.507 ( -6.012 -5.844 0.000) 8.384 6.918 ( -0.791 -0.446 0.000) 0.908 7.116 ( -9.606 -5.147 0.000) 10.898 7.378 ( -4.829 -2.809 0.000) 5.586 8.052 ( -3.019 -1.885 0.000) 3.560 8.194 ( 1.202 2.303 0.000) 2.597 8.270 ( -13.358 -9.421 0.000) 16.346 8.907 ( -2.026 -1.473 0.000) 2.504 9.008 ( 5.142 4.359 0.000) 6.741 9.202 ( -4.631 -4.788 0.000) 6.662 9.574 ( -13.910 -6.614 0.000) 15.402 9.670 ( -3.508 -1.409 0.000) 3.780 9.935 ( -0.039 4.006 0.000) 4.007 10.033 ( -1.530 -5.859 0.000) 6.055 10.084 ( -2.292 -0.031 0.000) 2.293 10.289 ( 5.626 4.304 0.000) 7.083 10.533 ( 2.494 -11.360 0.000) 11.631 10.635 ( -6.356 8.741 0.000) 10.808 11.078 ( 13.954 1.159 0.000) 14.002 11.597 ( -0.318 11.524 0.000) 11.528 12.168 ( 6.013 -5.517 0.000) 8.160 12.431 ( 3.406 6.981 0.000) 7.767 12.660 ( 9.761 2.114 0.000) 9.987 12.965 ( -1.131 -1.988 0.000) 2.287 13.372 ( 19.032 12.665 0.000) 22.861 13.541 ( 1.976 1.721 0.000) 2.620 14.743 ( 0.545 0.146 0.000) 0.565 14.925 ( 6.646 4.631 0.000) 8.100 15.124 ( 1.088 -0.513 0.000) 1.203 15.283 ( 4.801 3.246 0.000) 5.795 15.829 ( -1.941 -1.095 0.000) 2.228 15.952 ( -3.753 -2.169 0.000) 4.335 15.960 ( -3.056 -1.711 0.000) 3.502 16.701 ( -5.647 -3.277 0.000) 6.528 18.028 ( -4.351 -2.332 0.000) 4.936 18.105 ( -7.036 -4.257 0.000) 8.224 20.827 ( -4.135 -1.571 0.000) 4.423 20.893 ( -1.465 -1.287 0.000) 1.950 21.036 ( 4.422 2.080 0.000) 4.887 21.618 ( -5.309 -2.891 0.000) 6.045 27.105 ( -9.398 -2.867 0.000) 9.826 27.190 ( 0.039 -3.118 0.000) 3.118 27.389 ( -0.487 0.274 0.000) 0.559 27.617 ( -0.049 -0.032 0.000) 0.059 27.620 ( -0.196 -0.121 0.000) 0.230 28.647 ( -0.941 -0.544 0.000) 1.087 28.974 ( 11.866 5.666 0.000) 13.149 29.049 ( 0.044 0.112 0.000) 0.121 29.127 ( 2.547 0.982 0.000) 2.729 29.143 ( 0.295 0.562 0.000) 0.635 29.171 ( 1.069 0.627 0.000) 1.240 29.508 ( 1.284 1.461 0.000) 1.945 29.585 ( 1.303 4.776 0.000) 4.951 29.680 ( 6.027 -0.373 0.000) 6.038 29.855 ( 4.500 2.798 0.000) 5.299 30.663 ( -11.488 -6.574 0.000) 13.236 31.413 ( 1.942 1.163 0.000) 2.263 33.607 ( -11.008 -6.356 0.000) 12.711 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -1.674 1.219 0.000) 2.071 1.420 ( 7.252 6.664 0.000) 9.849 1.445 ( 5.173 1.258 0.000) 5.324 1.537 ( 1.549 -1.755 0.000) 2.341 1.657 ( -3.692 -2.713 0.000) 4.581 1.686 ( -3.063 -4.968 0.000) 5.837 1.750 ( -0.785 -1.114 0.000) 1.363 1.783 ( -0.181 0.625 0.000) 0.650 1.870 ( -2.029 -0.583 0.000) 2.112 2.066 ( 1.472 0.956 0.000) 1.755 2.169 ( -18.286 -7.122 0.000) 19.624 2.214 ( -0.276 -0.473 0.000) 0.547 2.260 ( 7.755 1.665 0.000) 7.931 2.321 ( 2.959 0.388 0.000) 2.984 2.623 ( 2.742 2.691 0.000) 3.842 3.099 ( -4.622 -13.200 0.000) 13.986 3.152 ( -15.496 17.513 0.000) 23.384 3.418 ( -5.106 -21.036 0.000) 21.647 3.535 ( 24.734 16.548 0.000) 29.759 4.040 ( -4.433 -14.211 0.000) 14.886 4.097 ( -15.943 -4.068 0.000) 16.454 4.370 ( 0.584 4.702 0.000) 4.738 4.478 ( 2.804 0.469 0.000) 2.843 4.657 ( 1.413 1.653 0.000) 2.175 5.093 ( 6.276 18.085 0.000) 19.143 5.187 ( 1.516 0.629 0.000) 1.641 5.261 ( 14.672 6.698 0.000) 16.129 5.452 ( 8.819 4.830 0.000) 10.055 5.906 ( -14.671 -14.973 0.000) 20.962 6.004 ( 1.977 -12.291 0.000) 12.449 6.078 ( -4.786 9.963 0.000) 11.053 6.330 ( -7.224 -7.701 0.000) 10.559 6.533 ( 11.407 6.886 0.000) 13.324 6.903 ( -0.694 -0.484 0.000) 0.846 6.983 ( -3.760 0.170 0.000) 3.764 7.276 ( -3.365 -2.023 0.000) 3.927 7.895 ( -8.616 -5.115 0.000) 10.020 8.026 ( -4.632 -1.432 0.000) 4.848 8.293 ( 3.197 0.911 0.000) 3.324 8.874 ( -0.085 -1.418 0.000) 1.421 8.996 ( -4.655 0.202 0.000) 4.660 9.244 ( 7.170 -1.668 0.000) 7.362 9.319 ( -9.159 -2.741 0.000) 9.560 9.631 ( -0.951 4.237 0.000) 4.342 9.905 ( -6.678 -2.419 0.000) 7.102 9.975 ( 2.230 -2.726 0.000) 3.522 10.051 ( -1.552 0.512 0.000) 1.634 10.409 ( 3.515 2.735 0.000) 4.454 10.454 ( 0.632 -8.745 0.000) 8.768 10.609 ( -3.837 4.603 0.000) 5.993 11.254 ( 6.735 -1.405 0.000) 6.880 11.680 ( -1.807 8.775 0.000) 8.959 12.207 ( 4.826 -4.861 0.000) 6.850 12.516 ( -2.925 8.185 0.000) 8.692 12.852 ( 9.076 -6.181 0.000) 10.981 12.939 ( 2.878 3.783 0.000) 4.753 13.548 ( -1.513 0.419 0.000) 1.570 13.824 ( 15.069 9.566 0.000) 17.849 14.755 ( 0.559 0.162 0.000) 0.582 15.087 ( 3.811 7.270 0.000) 8.208 15.142 ( 4.129 -3.363 0.000) 5.325 15.346 ( -0.639 0.314 0.000) 0.712 15.791 ( -1.146 -0.505 0.000) 1.253 15.862 ( -3.652 -2.207 0.000) 4.267 15.927 ( 0.484 0.483 0.000) 0.684 16.561 ( -5.762 -3.384 0.000) 6.682 17.904 ( -5.081 -2.585 0.000) 5.701 18.009 ( -1.810 -1.435 0.000) 2.310 20.750 ( -3.066 -0.597 0.000) 3.123 20.851 ( -1.342 -1.750 0.000) 2.205 21.157 ( 6.166 3.203 0.000) 6.949 21.481 ( -6.536 -3.494 0.000) 7.411 26.933 ( -6.068 -2.625 0.000) 6.612 27.172 ( 0.128 -1.144 0.000) 1.151 27.381 ( -0.549 -0.000 0.000) 0.549 27.614 ( -0.085 -0.072 0.000) 0.111 27.618 ( -0.016 -0.000 0.000) 0.016 28.629 ( -0.600 -0.347 0.000) 0.693 29.051 ( 0.039 0.119 0.000) 0.126 29.142 ( 0.190 -0.136 0.000) 0.234 29.184 ( 1.587 0.863 0.000) 1.807 29.194 ( 0.848 0.692 0.000) 1.095 29.229 ( 10.557 3.693 0.000) 11.184 29.566 ( 2.377 3.557 0.000) 4.278 29.615 ( -0.685 1.025 0.000) 1.232 29.820 ( 6.224 2.517 0.000) 6.713 29.917 ( 2.075 1.036 0.000) 2.319 30.400 ( -10.900 -6.298 0.000) 12.588 31.432 ( -0.018 0.031 0.000) 0.035 33.384 ( -7.363 -4.251 0.000) 8.503 ======================= Grid point 4 (5/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 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| 1.429 ( -0.000 -0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.816 ( -0.000 -0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.355 ( -0.000 0.000 0.000) 0.000 2.398 ( -0.000 -0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 -0.000 0.000) 0.000 3.153 ( 0.000 -0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.886 ( -0.000 0.000 0.000) 0.000 3.912 ( 0.000 -0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 -0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 -0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 -0.000 0.000) 0.000 6.111 ( -0.000 0.000 0.000) 0.000 6.182 ( 0.000 -0.000 0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 6.957 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.788 ( 0.000 0.000 0.000) 0.000 7.978 ( 0.000 0.000 0.000) 0.000 8.325 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 8.954 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.293 ( 0.000 0.000 0.000) 0.000 9.732 ( 0.000 0.000 0.000) 0.000 9.751 ( 0.000 -0.000 0.000) 0.000 9.983 ( 0.000 0.000 0.000) 0.000 10.041 ( 0.000 0.000 0.000) 0.000 10.409 ( 0.000 0.000 0.000) 0.000 10.454 ( 0.000 0.000 0.000) 0.000 10.599 ( 0.000 0.000 0.000) 0.000 11.302 ( 0.000 0.000 0.000) 0.000 11.709 ( 0.000 -0.000 0.000) 0.000 12.231 ( 0.000 0.000 0.000) 0.000 12.517 ( 0.000 -0.000 0.000) 0.000 12.873 ( 0.000 0.000 0.000) 0.000 13.038 ( 0.000 0.000 0.000) 0.000 13.523 ( 0.000 0.000 0.000) 0.000 14.013 ( 0.000 0.000 0.000) 0.000 14.762 ( 0.000 0.000 0.000) 0.000 15.130 ( 0.000 0.000 0.000) 0.000 15.233 ( 0.000 0.000 0.000) 0.000 15.293 ( 0.000 0.000 0.000) 0.000 15.786 ( 0.000 0.000 0.000) 0.000 15.806 ( 0.000 0.000 0.000) 0.000 15.950 ( 0.000 0.000 0.000) 0.000 16.481 ( 0.000 0.000 0.000) 0.000 17.844 ( 0.000 0.000 0.000) 0.000 17.988 ( 0.000 0.000 0.000) 0.000 20.719 ( 0.000 0.000 0.000) 0.000 20.827 ( 0.000 0.000 0.000) 0.000 21.276 ( 0.000 0.000 0.000) 0.000 21.357 ( 0.000 0.000 0.000) 0.000 26.865 ( 0.000 0.000 0.000) 0.000 27.168 ( 0.000 0.000 0.000) 0.000 27.375 ( 0.000 0.000 0.000) 0.000 27.613 ( 0.000 0.000 0.000) 0.000 27.618 ( 0.000 0.000 0.000) 0.000 28.621 ( 0.000 0.000 0.000) 0.000 29.052 ( 0.000 0.000 0.000) 0.000 29.143 ( 0.000 0.000 0.000) 0.000 29.198 ( 0.000 0.000 0.000) 0.000 29.210 ( 0.000 0.000 0.000) 0.000 29.351 ( 0.000 0.000 0.000) 0.000 29.606 ( 0.000 -0.000 0.000) 0.000 29.627 ( 0.000 0.000 0.000) 0.000 29.848 ( 0.000 0.000 0.000) 0.000 30.011 ( 0.000 0.000 0.000) 0.000 30.222 ( 0.000 0.000 0.000) 0.000 31.429 ( 0.000 0.000 0.000) 0.000 33.295 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 11.584 20.023 0.000) 23.133 1.079 ( 11.866 20.174 0.000) 23.406 1.487 ( -0.866 -2.683 0.000) 2.819 1.521 ( -0.781 -0.099 0.000) 0.788 1.651 ( 12.854 24.602 0.000) 27.758 1.735 ( 0.315 0.066 0.000) 0.322 1.782 ( -2.151 -2.940 0.000) 3.643 1.804 ( -1.163 -2.378 0.000) 2.647 1.875 ( -0.945 -2.723 0.000) 2.882 1.928 ( 1.552 1.829 0.000) 2.399 2.192 ( 0.133 0.103 0.000) 0.168 2.200 ( -2.282 -3.229 0.000) 3.954 2.292 ( -1.293 -0.442 0.000) 1.366 2.567 ( 8.892 14.550 0.000) 17.052 2.782 ( 2.912 4.998 0.000) 5.785 2.860 ( -17.225 -19.320 0.000) 25.883 2.992 ( 0.956 -11.333 0.000) 11.374 3.433 ( -1.464 -4.258 0.000) 4.503 3.994 ( -2.893 2.265 0.000) 3.674 4.282 ( -8.460 -9.648 0.000) 12.832 4.374 ( -2.120 7.968 0.000) 8.245 4.437 ( -13.753 -14.622 0.000) 20.073 4.528 ( 1.503 -1.254 0.000) 1.958 4.626 ( 15.705 -0.296 0.000) 15.708 4.750 ( 7.336 -16.285 0.000) 17.862 4.880 ( 5.763 19.444 0.000) 20.280 5.052 ( -15.777 -0.764 0.000) 15.796 5.325 ( 1.169 -2.248 0.000) 2.534 5.782 ( 11.448 17.219 0.000) 20.678 6.101 ( 3.494 5.706 0.000) 6.691 6.162 ( 5.790 10.695 0.000) 12.162 6.376 ( -4.841 -9.364 0.000) 10.541 6.574 ( -4.415 -5.424 0.000) 6.994 6.922 ( -0.654 -1.155 0.000) 1.327 7.157 ( -8.182 -14.215 0.000) 16.402 7.407 ( -2.689 -4.638 0.000) 5.361 8.064 ( -1.107 -2.055 0.000) 2.334 8.176 ( 1.965 3.354 0.000) 3.887 8.376 ( -9.959 -16.569 0.000) 19.332 8.916 ( -2.015 -3.238 0.000) 3.814 8.968 ( 4.346 6.643 0.000) 7.939 9.247 ( -5.058 -7.213 0.000) 8.810 9.682 ( -6.196 -12.489 0.000) 13.942 9.701 ( -1.544 -2.700 0.000) 3.111 9.874 ( 0.006 -2.755 0.000) 2.755 10.071 ( -1.209 -3.886 0.000) 4.070 10.128 ( -1.108 4.335 0.000) 4.474 10.215 ( 4.004 2.804 0.000) 4.888 10.476 ( -6.150 -2.883 0.000) 6.792 10.802 ( 13.853 -0.881 0.000) 13.881 10.892 ( -8.016 11.957 0.000) 14.395 11.536 ( 9.656 3.450 0.000) 10.253 12.290 ( -1.811 11.383 0.000) 11.526 12.417 ( 9.136 7.529 0.000) 11.838 12.528 ( -0.367 1.855 0.000) 1.891 13.082 ( 3.421 20.130 0.000) 20.419 13.134 ( 6.770 -3.219 0.000) 7.496 13.526 ( 1.755 2.468 0.000) 3.028 14.749 ( 0.501 1.185 0.000) 1.287 14.865 ( 3.111 4.561 0.000) 5.520 15.135 ( 0.571 2.316 0.000) 2.386 15.245 ( 3.362 5.044 0.000) 6.062 15.841 ( -1.072 -1.878 0.000) 2.162 15.974 ( -1.992 -3.454 0.000) 3.987 15.980 ( -1.878 -3.302 0.000) 3.798 16.733 ( -3.052 -5.270 0.000) 6.090 18.055 ( -1.791 -3.242 0.000) 3.704 18.150 ( -4.909 -8.351 0.000) 9.687 20.868 ( -0.770 -3.597 0.000) 3.678 20.891 ( -1.429 -0.912 0.000) 1.695 21.006 ( 1.252 2.999 0.000) 3.250 21.647 ( -2.691 -4.887 0.000) 5.579 27.134 ( -2.186 -7.210 0.000) 7.534 27.232 ( -3.811 -1.759 0.000) 4.197 27.374 ( -0.005 -1.385 0.000) 1.385 27.617 ( 0.042 0.073 0.000) 0.084 27.621 ( -0.203 -0.338 0.000) 0.394 28.653 ( -0.551 -0.954 0.000) 1.102 28.908 ( 5.775 11.424 0.000) 12.801 29.050 ( 0.181 0.185 0.000) 0.259 29.110 ( 1.197 2.436 0.000) 2.715 29.141 ( 0.252 0.201 0.000) 0.323 29.165 ( 0.639 1.108 0.000) 1.279 29.521 ( 0.206 3.264 0.000) 3.270 29.549 ( 5.748 0.022 0.000) 5.748 29.655 ( -0.595 5.079 0.000) 5.114 29.828 ( 3.455 5.615 0.000) 6.593 30.731 ( -6.580 -11.489 0.000) 13.240 31.394 ( 1.353 2.287 0.000) 2.657 33.675 ( -6.340 -10.981 0.000) 12.680 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 6.668 3.716 0.000) 7.633 1.396 ( 7.288 10.809 0.000) 13.037 1.429 ( -4.648 2.410 0.000) 5.235 1.497 ( -0.111 -2.332 0.000) 2.334 1.697 ( -3.255 -2.405 0.000) 4.047 1.728 ( -5.506 -0.615 0.000) 5.540 1.745 ( 0.318 -1.071 0.000) 1.117 1.766 ( 0.162 -2.407 0.000) 2.413 1.858 ( 0.694 -3.609 0.000) 3.675 2.069 ( 1.996 4.529 0.000) 4.950 2.184 ( 2.318 1.537 0.000) 2.781 2.214 ( 0.490 0.993 0.000) 1.107 2.274 ( 0.565 -1.113 0.000) 1.248 2.394 ( -16.107 -9.626 0.000) 18.765 2.799 ( -4.306 24.253 0.000) 24.632 2.899 ( 3.932 -17.435 0.000) 17.873 3.192 ( 29.510 12.640 0.000) 32.104 3.327 ( -4.354 -9.943 0.000) 10.854 3.709 ( -25.680 6.384 0.000) 26.461 3.974 ( -7.693 -13.883 0.000) 15.872 4.345 ( -2.282 -2.418 0.000) 3.325 4.452 ( -5.286 -0.885 0.000) 5.360 4.467 ( 0.047 10.035 0.000) 10.035 4.659 ( -1.371 -0.528 0.000) 1.469 4.921 ( 17.361 -0.996 0.000) 17.390 4.930 ( 10.234 -14.539 0.000) 17.780 5.244 ( 9.542 22.393 0.000) 24.342 5.357 ( 4.247 1.029 0.000) 4.370 5.933 ( -2.053 -2.771 0.000) 3.448 6.064 ( -17.415 -15.000 0.000) 22.984 6.270 ( -0.440 13.771 0.000) 13.778 6.400 ( -8.532 -4.173 0.000) 9.498 6.400 ( 12.434 8.664 0.000) 15.155 6.899 ( -0.379 -1.473 0.000) 1.521 6.949 ( -0.706 -11.196 0.000) 11.218 7.305 ( -3.257 -4.028 0.000) 5.180 7.975 ( -6.899 -6.213 0.000) 9.284 8.056 ( -4.421 -9.687 0.000) 10.648 8.278 ( 1.854 5.237 0.000) 5.556 8.848 ( -1.569 -4.515 0.000) 4.780 9.096 ( 1.804 -4.464 0.000) 4.815 9.126 ( -1.951 6.524 0.000) 6.809 9.474 ( -8.030 -3.176 0.000) 8.635 9.661 ( 0.274 -1.255 0.000) 1.284 9.833 ( 0.635 -6.169 0.000) 6.201 10.011 ( 0.936 -7.484 0.000) 7.542 10.109 ( -6.520 6.797 0.000) 9.419 10.333 ( 6.400 -0.079 0.000) 6.400 10.369 ( -2.289 -2.692 0.000) 3.534 10.808 ( -9.050 6.194 0.000) 10.967 11.003 ( 11.293 -5.212 0.000) 12.438 11.745 ( 8.227 1.707 0.000) 8.402 12.312 ( -12.706 16.589 0.000) 20.896 12.572 ( 12.088 0.720 0.000) 12.110 12.673 ( 5.742 6.115 0.000) 8.389 13.021 ( -8.077 6.159 0.000) 10.157 13.541 ( 6.349 1.892 0.000) 6.625 13.590 ( 14.873 5.273 0.000) 15.780 14.770 ( -0.292 2.438 0.000) 2.455 14.976 ( 6.436 0.112 0.000) 6.437 15.166 ( -0.724 4.115 0.000) 4.179 15.350 ( 2.487 3.353 0.000) 4.174 15.802 ( -1.154 -1.429 0.000) 1.836 15.893 ( -3.041 -3.444 0.000) 4.594 15.932 ( -0.453 -0.249 0.000) 0.517 16.601 ( -4.890 -6.658 0.000) 8.260 17.972 ( -5.563 -3.190 0.000) 6.413 18.005 ( -1.289 -4.780 0.000) 4.951 20.808 ( -2.801 -2.101 0.000) 3.502 20.856 ( -1.650 -0.389 0.000) 1.695 21.084 ( 4.647 2.748 0.000) 5.399 21.530 ( -4.524 -5.843 0.000) 7.390 26.997 ( -4.742 -6.163 0.000) 7.776 27.174 ( -1.963 0.247 0.000) 1.978 27.359 ( 0.636 -3.017 0.000) 3.083 27.615 ( -0.158 -0.077 0.000) 0.176 27.618 ( 0.035 -0.049 0.000) 0.060 28.634 ( -0.583 -0.694 0.000) 0.907 29.057 ( 0.039 0.617 0.000) 0.618 29.133 ( 0.280 -0.122 0.000) 0.305 29.147 ( 7.565 11.671 0.000) 13.908 29.169 ( 1.465 1.588 0.000) 2.161 29.188 ( 0.763 0.918 0.000) 1.194 29.569 ( 1.112 3.881 0.000) 4.037 29.658 ( 2.748 0.553 0.000) 2.803 29.725 ( 4.664 6.596 0.000) 8.078 29.909 ( 1.160 1.915 0.000) 2.238 30.488 ( -8.504 -10.247 0.000) 13.316 31.411 ( 0.471 -1.639 0.000) 1.705 33.450 ( -7.057 -8.428 0.000) 10.992 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 2.644 0.445 0.000) 2.682 1.444 ( 0.295 2.971 0.000) 2.986 1.496 ( 2.904 4.139 0.000) 5.056 1.569 ( 4.575 1.857 0.000) 4.938 1.608 ( -3.215 -2.665 0.000) 4.176 1.623 ( -5.707 2.631 0.000) 6.284 1.733 ( -0.163 -0.175 0.000) 0.240 1.773 ( 2.539 -0.897 0.000) 2.692 1.830 ( 0.177 -2.890 0.000) 2.895 2.039 ( -14.294 -5.788 0.000) 15.421 2.094 ( -0.788 1.523 0.000) 1.714 2.208 ( -0.535 0.027 0.000) 0.536 2.293 ( 2.928 -2.507 0.000) 3.855 2.331 ( 6.102 3.172 0.000) 6.877 2.782 ( 3.610 -17.187 0.000) 17.562 2.918 ( -10.876 25.004 0.000) 27.266 3.134 ( -5.772 -4.998 0.000) 7.635 3.428 ( -12.509 7.241 0.000) 14.454 3.571 ( 5.494 -11.091 0.000) 12.377 4.052 ( 18.721 16.173 0.000) 24.739 4.160 ( -13.389 10.961 0.000) 17.303 4.501 ( 2.132 1.595 0.000) 2.663 4.549 ( -5.424 11.924 0.000) 13.100 4.665 ( 0.948 -0.837 0.000) 1.264 4.977 ( 11.924 -17.958 0.000) 21.557 5.099 ( 2.373 -7.445 0.000) 7.814 5.377 ( -1.908 -21.482 0.000) 21.567 5.527 ( 13.172 2.334 0.000) 13.377 5.771 ( -6.705 -11.204 0.000) 13.057 5.808 ( -1.276 20.215 0.000) 20.255 6.234 ( -5.378 -1.573 0.000) 5.603 6.333 ( -6.996 13.397 0.000) 15.114 6.644 ( 6.092 3.380 0.000) 6.967 6.857 ( 2.727 -12.741 0.000) 13.029 6.880 ( 0.018 -1.347 0.000) 1.347 7.236 ( -1.023 -1.659 0.000) 1.949 7.801 ( -3.567 -4.037 0.000) 5.387 7.959 ( -0.538 -4.433 0.000) 4.466 8.350 ( -0.032 4.571 0.000) 4.571 8.793 ( 2.343 -6.232 0.000) 6.657 9.021 ( -5.214 2.407 0.000) 5.743 9.219 ( 5.595 -0.209 0.000) 5.599 9.347 ( -7.588 4.742 0.000) 8.948 9.663 ( 2.728 -9.244 0.000) 9.638 9.798 ( -2.089 5.120 0.000) 5.530 9.962 ( 3.646 -9.715 0.000) 10.376 10.067 ( -4.798 5.848 0.000) 7.564 10.355 ( 0.894 1.931 0.000) 2.128 10.409 ( 3.584 -2.732 0.000) 4.507 10.723 ( -6.141 3.978 0.000) 7.317 11.095 ( 7.881 -9.036 0.000) 11.990 11.842 ( 2.900 -1.203 0.000) 3.139 12.250 ( -10.462 13.701 0.000) 17.239 12.716 ( -4.409 2.635 0.000) 5.136 12.812 ( 5.503 8.761 0.000) 10.346 13.031 ( 2.087 5.835 0.000) 6.197 13.511 ( -1.240 -4.849 0.000) 5.005 13.898 ( 10.901 -1.793 0.000) 11.048 14.786 ( -1.018 2.809 0.000) 2.988 15.061 ( 4.627 -4.269 0.000) 6.295 15.199 ( 1.133 2.215 0.000) 2.489 15.375 ( -2.683 3.281 0.000) 4.238 15.783 ( 0.075 -0.298 0.000) 0.307 15.816 ( -2.063 -2.020 0.000) 2.887 15.966 ( 0.706 3.882 0.000) 3.945 16.461 ( -1.947 -6.599 0.000) 6.880 17.869 ( -3.000 -0.764 0.000) 3.096 17.971 ( 0.617 -2.188 0.000) 2.273 20.742 ( -1.984 -1.747 0.000) 2.643 20.839 ( -1.242 2.415 0.000) 2.716 21.215 ( 6.857 2.569 0.000) 7.323 21.381 ( -5.165 -6.353 0.000) 8.188 26.885 ( -2.781 -1.841 0.000) 3.335 27.161 ( 0.148 0.069 0.000) 0.163 27.340 ( 1.365 -3.784 0.000) 4.023 27.613 ( -0.046 0.040 0.000) 0.061 27.618 ( 0.013 -0.039 0.000) 0.041 28.622 ( -0.205 -0.300 0.000) 0.364 29.062 ( -0.405 0.898 0.000) 0.985 29.135 ( 0.445 -0.581 0.000) 0.732 29.197 ( 0.421 0.552 0.000) 0.695 29.208 ( 0.485 0.434 0.000) 0.651 29.365 ( 3.814 9.782 0.000) 10.499 29.612 ( -0.755 1.444 0.000) 1.630 29.680 ( -1.300 3.961 0.000) 4.168 29.857 ( 0.482 0.663 0.000) 0.820 29.954 ( 5.679 2.604 0.000) 6.248 30.252 ( -6.831 -7.909 0.000) 10.451 31.395 ( 1.184 -3.528 0.000) 3.721 33.299 ( -2.537 -3.784 0.000) 4.556 ======================= Grid point 13 (9/36) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -5.362 -0.595 0.000) 5.395 1.463 ( 0.911 -1.584 0.000) 1.828 1.508 ( -5.342 -1.154 0.000) 5.465 1.575 ( -0.810 0.197 0.000) 0.834 1.651 ( 1.914 5.725 0.000) 6.036 1.690 ( 2.507 5.048 0.000) 5.637 1.738 ( 0.292 -1.885 0.000) 1.907 1.763 ( -2.912 -3.593 0.000) 4.625 1.819 ( 1.848 -2.509 0.000) 3.116 1.962 ( 12.130 8.187 0.000) 14.634 2.094 ( -0.941 1.355 0.000) 1.650 2.213 ( 0.524 0.745 0.000) 0.911 2.306 ( 1.604 -3.521 0.000) 3.869 2.365 ( -4.093 -1.391 0.000) 4.323 2.746 ( 10.950 -13.813 0.000) 17.626 2.917 ( -17.009 22.908 0.000) 28.532 3.100 ( 2.726 4.271 0.000) 5.067 3.501 ( 8.578 13.931 0.000) 16.360 3.525 ( 3.289 -14.042 0.000) 14.422 4.123 ( -7.101 15.347 0.000) 16.911 4.283 ( -24.458 -3.894 0.000) 24.766 4.424 ( 1.575 14.472 0.000) 14.558 4.519 ( -1.464 0.697 0.000) 1.621 4.653 ( -0.417 -2.748 0.000) 2.780 4.968 ( -0.890 -17.131 0.000) 17.154 4.973 ( 9.840 -18.843 0.000) 21.258 5.305 ( 8.395 -3.091 0.000) 8.946 5.524 ( -7.603 -8.734 0.000) 11.580 5.808 ( 15.043 -1.020 0.000) 15.078 5.927 ( -4.088 9.003 0.000) 9.888 6.308 ( 5.892 11.124 0.000) 12.588 6.313 ( -10.256 13.051 0.000) 16.599 6.637 ( -6.252 -3.876 0.000) 7.356 6.801 ( 8.006 -13.688 0.000) 15.857 6.883 ( 1.213 -0.586 0.000) 1.347 7.238 ( 2.018 0.095 0.000) 2.020 7.800 ( 5.291 0.996 0.000) 5.384 7.951 ( 3.301 -2.013 0.000) 3.866 8.356 ( -3.303 2.490 0.000) 4.136 8.808 ( 5.333 -5.025 0.000) 7.327 8.980 ( -1.765 2.573 0.000) 3.120 9.312 ( 2.376 1.108 0.000) 2.622 9.318 ( -2.389 8.024 0.000) 8.372 9.567 ( 0.134 -8.258 0.000) 8.259 9.833 ( -0.398 2.329 0.000) 2.362 9.954 ( 5.489 -7.575 0.000) 9.355 10.086 ( -1.244 8.304 0.000) 8.396 10.399 ( -0.036 -5.292 0.000) 5.292 10.411 ( 2.386 1.348 0.000) 2.741 10.692 ( -3.022 6.706 0.000) 7.355 11.110 ( 6.090 -11.714 0.000) 13.203 11.810 ( -5.652 -0.702 0.000) 5.696 12.250 ( -2.901 9.571 0.000) 10.001 12.627 ( -9.270 6.482 0.000) 11.311 12.936 ( 0.091 3.767 0.000) 3.768 13.047 ( -6.143 1.304 0.000) 6.280 13.488 ( 3.954 -2.067 0.000) 4.461 13.889 ( -4.614 -11.074 0.000) 11.997 14.788 ( -1.792 2.497 0.000) 3.073 15.040 ( -0.252 -6.072 0.000) 6.077 15.226 ( -0.149 -0.371 0.000) 0.400 15.368 ( -2.195 4.283 0.000) 4.812 15.778 ( 0.278 -0.268 0.000) 0.386 15.820 ( 2.674 0.797 0.000) 2.790 15.963 ( -3.879 1.172 0.000) 4.053 16.463 ( 6.722 -1.554 0.000) 6.899 17.864 ( 1.859 1.839 0.000) 2.615 17.976 ( 1.924 -1.226 0.000) 2.282 20.724 ( 1.203 0.136 0.000) 1.211 20.856 ( -0.312 3.106 0.000) 3.122 21.218 ( -5.500 -4.869 0.000) 7.346 21.377 ( 7.975 1.337 0.000) 8.086 26.877 ( 2.326 1.077 0.000) 2.564 27.174 ( 0.796 0.677 0.000) 1.045 27.336 ( 2.342 -3.421 0.000) 4.145 27.614 ( 0.008 0.084 0.000) 0.084 27.618 ( 0.018 -0.050 0.000) 0.053 28.622 ( 0.363 0.028 0.000) 0.364 29.060 ( -0.652 0.711 0.000) 0.964 29.137 ( 0.457 -0.537 0.000) 0.705 29.199 ( -0.470 0.145 0.000) 0.492 29.204 ( -0.936 -0.487 0.000) 1.056 29.410 ( -8.999 3.874 0.000) 9.798 29.577 ( -2.034 0.031 0.000) 2.034 29.658 ( -3.929 1.050 0.000) 4.066 29.858 ( -0.146 0.547 0.000) 0.567 29.964 ( -4.810 -3.152 0.000) 5.751 30.253 ( 10.273 1.990 0.000) 10.464 31.394 ( 2.431 -2.802 0.000) 3.710 33.299 ( 4.546 0.305 0.000) 4.556 ======================= Grid point 14 (10/36) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -3.216 -0.742 0.000) 3.300 1.370 ( -11.460 0.733 0.000) 11.483 1.435 ( -2.086 1.510 0.000) 2.575 1.536 ( -1.072 -1.807 0.000) 2.101 1.707 ( 1.104 2.249 0.000) 2.506 1.739 ( 4.186 -2.764 0.000) 5.017 1.762 ( 1.098 -0.217 0.000) 1.119 1.785 ( 2.701 4.194 0.000) 4.988 1.833 ( 2.958 -4.070 0.000) 5.031 2.065 ( -5.533 0.697 0.000) 5.577 2.192 ( -0.287 -1.329 0.000) 1.360 2.217 ( -1.652 -0.145 0.000) 1.659 2.285 ( 0.630 -1.923 0.000) 2.024 2.410 ( 16.464 9.605 0.000) 19.061 2.793 ( -19.638 17.160 0.000) 26.079 2.841 ( 12.750 -10.011 0.000) 16.211 3.172 ( -22.258 -18.767 0.000) 29.114 3.277 ( 9.836 4.791 0.000) 10.941 3.869 ( 9.369 17.244 0.000) 19.625 4.091 ( 11.601 -8.335 0.000) 14.285 4.215 ( 6.008 4.695 0.000) 7.625 4.480 ( -1.006 1.035 0.000) 1.444 4.518 ( -6.466 11.267 0.000) 12.991 4.615 ( -0.718 -0.630 0.000) 0.955 4.687 ( -9.942 -8.241 0.000) 12.914 4.986 ( 11.487 -14.126 0.000) 18.207 5.264 ( -17.006 0.773 0.000) 17.023 5.360 ( -3.889 -3.550 0.000) 5.265 5.962 ( 2.795 -2.620 0.000) 3.831 6.096 ( 15.781 4.254 0.000) 16.344 6.233 ( -12.559 9.469 0.000) 15.729 6.403 ( -12.806 -5.579 0.000) 13.969 6.472 ( 4.646 2.798 0.000) 5.424 6.899 ( 1.351 -0.455 0.000) 1.425 6.909 ( 13.532 -3.564 0.000) 13.994 7.306 ( 5.067 0.751 0.000) 5.122 7.994 ( 9.413 4.153 0.000) 10.289 8.019 ( 9.518 -1.280 0.000) 9.604 8.295 ( -4.636 0.086 0.000) 4.637 8.858 ( 4.130 -1.781 0.000) 4.498 9.015 ( 1.766 2.408 0.000) 2.986 9.238 ( -5.853 -3.281 0.000) 6.710 9.441 ( 7.558 7.178 0.000) 10.423 9.610 ( 5.559 2.161 0.000) 5.964 9.835 ( 2.262 -3.136 0.000) 3.866 9.997 ( 5.540 -3.236 0.000) 6.416 10.150 ( -2.205 8.153 0.000) 8.446 10.310 ( -3.026 -6.186 0.000) 6.886 10.443 ( 3.950 -4.980 0.000) 6.357 10.746 ( -2.939 12.320 0.000) 12.665 11.066 ( 2.475 -13.572 0.000) 13.796 11.660 ( -10.409 1.474 0.000) 10.513 12.319 ( -0.788 8.767 0.000) 8.803 12.536 ( -9.076 6.292 0.000) 11.044 12.752 ( -9.952 -13.282 0.000) 16.596 13.059 ( -1.513 10.040 0.000) 10.154 13.537 ( -5.246 -2.914 0.000) 6.001 13.552 ( -11.612 -10.945 0.000) 15.957 14.774 ( -2.053 1.399 0.000) 2.484 14.958 ( -2.891 -4.134 0.000) 5.044 15.191 ( -3.628 0.803 0.000) 3.715 15.341 ( -4.171 -0.016 0.000) 4.171 15.801 ( 1.932 0.378 0.000) 1.968 15.894 ( 4.417 0.861 0.000) 4.500 15.930 ( 0.595 0.411 0.000) 0.723 16.602 ( 8.168 0.866 0.000) 8.214 17.962 ( 5.796 2.841 0.000) 6.455 18.017 ( 4.507 -0.923 0.000) 4.601 20.782 ( 3.607 2.229 0.000) 4.240 20.879 ( 0.556 0.586 0.000) 0.808 21.089 ( -4.510 -2.968 0.000) 5.399 21.526 ( 7.386 1.203 0.000) 7.484 26.979 ( 7.225 1.868 0.000) 7.463 27.200 ( 1.279 0.808 0.000) 1.513 27.350 ( 2.265 -1.906 0.000) 2.960 27.616 ( 0.131 0.096 0.000) 0.162 27.618 ( 0.039 -0.063 0.000) 0.074 28.634 ( 0.893 0.158 0.000) 0.907 29.055 ( -0.519 0.349 0.000) 0.625 29.138 ( 0.168 -0.542 0.000) 0.568 29.167 ( -2.483 -0.406 0.000) 2.515 29.177 ( -15.143 -2.530 0.000) 15.353 29.187 ( -1.039 -0.106 0.000) 1.045 29.555 ( -3.062 3.598 0.000) 4.724 29.597 ( -3.252 -1.367 0.000) 3.528 29.773 ( -6.065 -2.368 0.000) 6.511 29.908 ( -2.366 -0.010 0.000) 2.366 30.488 ( 13.072 2.252 0.000) 13.265 31.411 ( 1.182 -1.192 0.000) 1.679 33.450 ( 10.827 1.897 0.000) 10.992 ======================= Grid point 19 (11/36) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 2.865 1.842 0.000) 3.406 1.450 ( -0.673 -1.728 0.000) 1.855 1.512 ( 3.396 2.284 0.000) 4.092 1.560 ( 0.323 7.122 0.000) 7.129 1.625 ( -4.153 -1.561 0.000) 4.437 1.724 ( 2.037 -1.182 0.000) 2.355 1.737 ( -4.341 0.528 0.000) 4.373 1.745 ( -0.887 0.287 0.000) 0.932 1.782 ( 1.080 -3.161 0.000) 3.340 2.112 ( 0.417 0.528 0.000) 0.673 2.122 ( -0.589 -7.863 0.000) 7.885 2.226 ( -0.507 -0.234 0.000) 0.558 2.249 ( -1.207 -0.834 0.000) 1.467 2.354 ( -1.738 4.011 0.000) 4.371 2.575 ( -4.340 -13.926 0.000) 14.586 3.159 ( -0.835 -2.789 0.000) 2.911 3.251 ( -1.482 5.831 0.000) 6.017 3.476 ( 25.498 20.593 0.000) 32.776 3.684 ( -9.992 -11.929 0.000) 15.561 3.908 ( -8.062 13.978 0.000) 16.136 4.381 ( 6.580 2.558 0.000) 7.060 4.484 ( -2.453 4.005 0.000) 4.697 4.608 ( 1.987 -3.442 0.000) 3.974 4.688 ( 2.659 8.363 0.000) 8.775 4.712 ( -3.931 -3.235 0.000) 5.091 4.892 ( 14.913 -1.200 0.000) 14.961 5.293 ( -10.625 -19.453 0.000) 22.165 5.408 ( 2.001 4.337 0.000) 4.776 5.791 ( -7.224 -10.509 0.000) 12.753 5.992 ( 2.276 10.221 0.000) 10.472 6.363 ( -10.420 1.347 0.000) 10.506 6.508 ( 4.140 5.933 0.000) 7.235 6.555 ( 5.338 8.444 0.000) 9.989 6.671 ( -0.907 -16.180 0.000) 16.205 6.871 ( -0.732 -0.969 0.000) 1.214 7.238 ( -1.420 -2.336 0.000) 2.733 7.815 ( -3.973 -7.071 0.000) 8.111 7.929 ( -1.933 -4.165 0.000) 4.592 8.388 ( 2.789 5.409 0.000) 6.085 8.735 ( -4.276 -6.203 0.000) 7.534 9.049 ( 4.363 0.288 0.000) 4.372 9.245 ( -5.956 4.274 0.000) 7.330 9.451 ( 2.505 0.934 0.000) 2.673 9.528 ( 0.360 -9.016 0.000) 9.024 9.838 ( -4.947 -8.187 0.000) 9.565 9.851 ( 2.270 5.263 0.000) 5.732 10.210 ( -2.174 1.801 0.000) 2.823 10.302 ( 1.795 -1.466 0.000) 2.317 10.412 ( -0.005 5.364 0.000) 5.364 10.799 ( -1.748 -6.408 0.000) 6.642 10.966 ( 0.137 1.223 0.000) 1.230 11.755 ( 0.530 0.268 0.000) 0.594 12.519 ( 13.071 0.541 0.000) 13.083 12.636 ( -5.292 8.409 0.000) 9.935 12.878 ( 4.490 13.680 0.000) 14.398 13.125 ( -0.132 2.118 0.000) 2.122 13.480 ( -2.785 -6.479 0.000) 7.052 13.726 ( 5.117 6.683 0.000) 8.417 14.829 ( 1.314 2.955 0.000) 3.234 14.967 ( 0.856 -0.350 0.000) 0.925 15.214 ( -0.920 0.124 0.000) 0.928 15.415 ( 1.697 2.656 0.000) 3.152 15.779 ( -0.204 -0.757 0.000) 0.784 15.827 ( -1.818 -2.842 0.000) 3.374 15.982 ( 3.394 5.456 0.000) 6.426 16.441 ( -5.250 -8.940 0.000) 10.367 17.902 ( -0.827 -2.905 0.000) 3.020 17.945 ( -1.854 -1.669 0.000) 2.495 20.732 ( -1.088 -3.657 0.000) 3.815 20.900 ( 0.588 3.078 0.000) 3.133 21.147 ( 2.256 3.733 0.000) 4.362 21.394 ( -4.093 -7.370 0.000) 8.430 26.897 ( -1.358 -3.404 0.000) 3.664 27.180 ( -1.060 0.264 0.000) 1.093 27.289 ( -1.352 -3.356 0.000) 3.618 27.615 ( -0.028 0.020 0.000) 0.034 27.617 ( 0.009 -0.038 0.000) 0.039 28.622 ( -0.257 -0.445 0.000) 0.514 29.072 ( 0.632 0.859 0.000) 1.067 29.126 ( -0.503 -0.506 0.000) 0.714 29.197 ( 0.439 1.082 0.000) 1.168 29.203 ( 0.564 0.523 0.000) 0.770 29.412 ( 4.784 13.426 0.000) 14.253 29.650 ( 0.307 4.002 0.000) 4.014 29.660 ( 6.112 -0.663 0.000) 6.147 29.850 ( 1.222 3.940 0.000) 4.125 29.929 ( 0.464 1.570 0.000) 1.637 30.274 ( -6.173 -10.606 0.000) 12.272 31.358 ( -1.722 -3.023 0.000) 3.479 33.303 ( -3.214 -5.567 0.000) 6.428 ======================= Grid point 20 (12/36) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.445 -1.802 0.000) 1.856 1.441 ( -0.685 2.000 0.000) 2.114 1.534 ( 1.721 -4.037 0.000) 4.388 1.541 ( -0.238 -1.001 0.000) 1.029 1.689 ( 0.404 4.639 0.000) 4.656 1.713 ( -0.453 3.260 0.000) 3.292 1.728 ( -0.417 -1.140 0.000) 1.214 1.769 ( 0.853 -2.813 0.000) 2.940 1.770 ( 1.570 -0.446 0.000) 1.633 2.044 ( -9.369 10.435 0.000) 14.024 2.114 ( -0.271 0.387 0.000) 0.472 2.214 ( -0.148 0.580 0.000) 0.598 2.242 ( 1.449 -2.115 0.000) 2.564 2.353 ( 3.801 -1.067 0.000) 3.948 2.450 ( 5.779 -14.325 0.000) 15.447 3.203 ( -5.239 8.449 0.000) 9.941 3.242 ( 1.283 -1.128 0.000) 1.709 3.448 ( 2.834 -3.660 0.000) 4.629 3.706 ( -22.064 30.903 0.000) 37.972 4.296 ( 17.021 -1.059 0.000) 17.054 4.377 ( -0.738 1.451 0.000) 1.628 4.512 ( -1.480 2.592 0.000) 2.985 4.622 ( 1.536 -3.441 0.000) 3.769 4.682 ( -7.749 -22.528 0.000) 23.823 4.718 ( 1.007 -1.967 0.000) 2.210 4.826 ( -3.016 12.967 0.000) 13.313 5.067 ( 6.675 -8.869 0.000) 11.100 5.531 ( 2.508 -4.552 0.000) 5.197 5.579 ( 2.621 -3.288 0.000) 4.205 6.159 ( -10.608 9.900 0.000) 14.510 6.298 ( 9.336 9.306 0.000) 13.182 6.516 ( 3.049 -19.160 0.000) 19.401 6.555 ( -4.730 7.940 0.000) 9.242 6.658 ( 0.771 -1.738 0.000) 1.901 6.862 ( 0.396 -0.534 0.000) 0.665 7.214 ( 0.341 -0.544 0.000) 0.642 7.743 ( 0.824 -1.561 0.000) 1.765 7.884 ( 1.273 -2.357 0.000) 2.679 8.462 ( -3.497 6.071 0.000) 7.006 8.647 ( 4.572 -7.408 0.000) 8.705 9.095 ( -5.684 4.735 0.000) 7.398 9.228 ( 5.481 -0.411 0.000) 5.497 9.453 ( 1.840 -7.736 0.000) 7.951 9.485 ( -5.627 8.353 0.000) 10.072 9.737 ( 6.569 -10.833 0.000) 12.669 9.928 ( -2.558 4.588 0.000) 5.252 10.181 ( -2.358 5.668 0.000) 6.139 10.312 ( 2.849 -6.098 0.000) 6.731 10.488 ( -3.555 8.739 0.000) 9.434 10.702 ( 2.372 -5.884 0.000) 6.344 10.983 ( 1.015 -1.859 0.000) 2.118 11.757 ( 2.134 -3.525 0.000) 4.120 12.549 ( -9.983 11.838 0.000) 15.486 12.709 ( 2.607 -1.562 0.000) 3.039 13.059 ( -1.935 12.063 0.000) 12.217 13.133 ( -3.935 1.799 0.000) 4.326 13.368 ( 3.835 -7.522 0.000) 8.443 13.806 ( 2.456 -4.814 0.000) 5.405 14.861 ( -2.286 4.313 0.000) 4.881 14.970 ( 2.156 -4.515 0.000) 5.004 15.202 ( 0.676 -0.618 0.000) 0.916 15.441 ( -1.209 2.073 0.000) 2.400 15.777 ( -0.240 -0.169 0.000) 0.294 15.791 ( 0.660 -0.598 0.000) 0.891 16.085 ( -4.265 7.133 0.000) 8.311 16.308 ( 4.641 -7.886 0.000) 9.150 17.876 ( -1.068 1.360 0.000) 1.729 17.925 ( 1.599 -2.253 0.000) 2.763 20.696 ( 0.616 -1.577 0.000) 1.693 20.932 ( -2.307 4.706 0.000) 5.241 21.241 ( 1.416 -3.240 0.000) 3.535 21.259 ( 1.050 -1.290 0.000) 1.663 26.865 ( -0.039 -0.247 0.000) 0.250 27.179 ( -0.508 1.723 0.000) 1.796 27.252 ( 2.104 -4.160 0.000) 4.661 27.615 ( -0.034 0.091 0.000) 0.097 27.617 ( 0.024 -0.071 0.000) 0.075 28.618 ( 0.064 -0.112 0.000) 0.129 29.085 ( -0.804 1.260 0.000) 1.495 29.117 ( 0.721 -1.081 0.000) 1.300 29.206 ( -0.083 0.366 0.000) 0.375 29.211 ( -0.104 -0.076 0.000) 0.129 29.576 ( -1.455 8.821 0.000) 8.940 29.641 ( -4.018 1.566 0.000) 4.313 29.711 ( -0.248 -1.347 0.000) 1.370 29.856 ( 0.193 -0.259 0.000) 0.323 30.003 ( -0.517 1.745 0.000) 1.820 30.115 ( 2.697 -4.718 0.000) 5.434 31.322 ( 1.511 -2.627 0.000) 3.030 33.245 ( 0.826 -1.430 0.000) 1.652 ======================= Grid point 73 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 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| 0.644 ( 0.000 0.000 31.789) 31.789 0.644 ( 0.000 -0.000 31.789) 31.789 1.114 ( 0.000 0.000 49.483) 49.483 1.515 ( 0.000 -0.000 -1.450) 1.450 1.515 ( 0.000 0.000 -1.450) 1.450 1.740 ( -0.000 -0.000 1.567) 1.567 1.853 ( -0.000 0.000 0.295) 0.295 1.853 ( -0.000 -0.000 0.295) 0.295 1.930 ( 0.000 0.000 -1.279) 1.279 1.930 ( 0.000 0.000 -1.279) 1.279 2.161 ( 0.000 0.000 -2.954) 2.954 2.303 ( 0.000 -0.000 -1.134) 1.134 2.358 ( -0.000 -0.000 6.348) 6.348 2.358 ( -0.000 -0.000 6.348) 6.348 2.615 ( 0.000 -0.000 11.120) 11.120 3.329 ( -0.000 0.000 15.751) 15.751 3.329 ( -0.000 0.000 15.751) 15.751 3.722 ( 0.000 0.000 -25.320) 25.320 3.722 ( -0.000 -0.000 -25.320) 25.320 3.901 ( 0.000 0.000 -22.355) 22.355 4.217 ( 0.000 0.000 -14.205) 14.205 4.217 ( 0.000 0.000 -14.205) 14.205 4.369 ( 0.000 0.000 9.553) 9.553 4.776 ( 0.000 -0.000 18.076) 18.076 5.220 ( -0.000 0.000 1.245) 1.245 5.254 ( 0.000 0.000 8.732) 8.732 5.254 ( -0.000 0.000 8.732) 8.732 5.622 ( 0.000 0.000 20.655) 20.655 5.622 ( 0.000 0.000 20.655) 20.655 5.712 ( 0.000 0.000 -9.552) 9.552 5.712 ( 0.000 -0.000 -9.552) 9.552 6.338 ( 0.000 0.000 -44.871) 44.871 6.489 ( 0.000 0.000 -2.015) 2.015 6.489 ( 0.000 0.000 -2.015) 2.015 8.026 ( 0.000 0.000 24.302) 24.302 8.132 ( 0.000 0.000 5.535) 5.535 8.132 ( 0.000 -0.000 5.535) 5.535 8.414 ( -0.000 -0.000 -0.882) 0.882 8.700 ( 0.000 0.000 -6.440) 6.440 8.700 ( -0.000 0.000 -6.440) 6.440 9.515 ( 0.000 -0.000 -0.383) 0.383 9.763 ( 0.000 0.000 -0.766) 0.766 9.763 ( -0.000 0.000 -0.766) 0.766 9.917 ( 0.000 0.000 -9.460) 9.460 9.917 ( -0.000 0.000 -9.460) 9.460 10.205 ( 0.000 -0.000 9.383) 9.383 10.230 ( -0.000 0.000 -10.845) 10.845 10.334 ( -0.000 -0.000 9.142) 9.142 10.334 ( -0.000 0.000 9.142) 9.142 10.498 ( -0.000 -0.000 0.245) 0.245 10.602 ( 0.000 -0.000 -1.091) 1.091 10.602 ( 0.000 0.000 -1.091) 1.091 12.112 ( -0.000 0.000 3.646) 3.646 12.112 ( 0.000 -0.000 3.646) 3.646 12.467 ( 0.000 -0.000 -4.823) 4.823 12.467 ( -0.000 0.000 -4.823) 4.823 12.756 ( -0.000 -0.000 4.894) 4.894 13.332 ( 0.000 -0.000 -9.065) 9.065 14.780 ( 0.000 -0.000 4.426) 4.426 14.780 ( 0.000 0.000 4.426) 4.426 15.079 ( 0.000 0.000 -2.822) 2.822 15.079 ( 0.000 -0.000 -2.822) 2.822 15.900 ( -0.000 0.000 1.630) 1.630 16.035 ( 0.000 0.000 -1.530) 1.530 16.169 ( 0.000 0.000 9.339) 9.339 16.786 ( 0.000 0.000 -5.810) 5.810 18.155 ( -0.000 0.000 2.228) 2.228 18.345 ( -0.000 0.000 -2.239) 2.239 20.923 ( 0.000 0.000 0.138) 0.138 20.923 ( 0.000 0.000 0.138) 0.138 20.942 ( 0.000 -0.000 -0.318) 0.318 20.942 ( 0.000 0.000 -0.318) 0.318 27.231 ( 0.000 -0.000 1.510) 1.510 27.231 ( 0.000 -0.000 1.510) 1.510 27.372 ( 0.000 0.000 -1.819) 1.819 27.372 ( 0.000 0.000 -1.819) 1.819 27.615 ( 0.000 -0.000 0.252) 0.252 27.631 ( 0.000 0.000 -0.147) 0.147 29.054 ( 0.000 0.000 0.701) 0.701 29.054 ( 0.000 0.000 0.701) 0.701 29.127 ( -0.000 -0.000 -1.013) 1.013 29.127 ( -0.000 -0.000 -1.013) 1.013 29.513 ( 0.000 0.000 1.194) 1.194 29.513 ( -0.000 0.000 1.194) 1.194 29.581 ( -0.000 -0.000 -0.412) 0.412 29.581 ( 0.000 -0.000 -0.412) 0.412 29.728 ( -0.000 -0.000 11.091) 11.091 30.969 ( 0.000 0.000 -21.700) 21.700 32.975 ( -0.000 0.000 17.427) 17.427 33.873 ( -0.000 0.000 -7.296) 7.296 ======================= Grid point 74 (14/36) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 15.403 8.663 18.445) 25.544 0.951 ( 19.581 11.540 17.628) 28.764 1.420 ( 20.816 11.935 28.178) 37.010 1.508 ( -0.818 0.079 -0.903) 1.221 1.517 ( 0.740 -0.057 -0.826) 1.110 1.746 ( 0.373 0.230 1.654) 1.711 1.837 ( -1.576 -0.812 0.654) 1.890 1.842 ( -1.055 -0.778 0.571) 1.430 1.904 ( -2.057 -1.093 -0.929) 2.508 1.921 ( -0.694 -0.410 -1.196) 1.442 2.130 ( -0.749 -0.390 -2.344) 2.492 2.297 ( -0.540 -0.499 -1.714) 1.865 2.406 ( 3.127 1.157 6.308) 7.135 2.472 ( 1.361 1.649 11.336) 11.536 2.646 ( 7.737 4.265 3.006) 9.332 3.193 ( -13.848 -11.800 7.536) 19.692 3.294 ( -6.369 2.228 9.070) 11.304 3.483 ( -7.966 -5.992 -7.440) 12.439 3.747 ( 0.996 0.143 -22.550) 22.572 4.051 ( 7.247 2.827 -19.049) 20.576 4.181 ( -2.311 -2.523 -11.536) 12.033 4.213 ( 0.291 2.234 -17.372) 17.517 4.467 ( 7.812 4.721 5.916) 10.877 4.743 ( -3.420 -1.809 8.017) 8.902 4.967 ( -15.199 -8.470 2.714) 17.610 5.210 ( -5.367 -5.636 15.774) 17.589 5.343 ( -4.133 4.076 1.750) 6.063 5.490 ( 4.018 -8.398 22.890) 24.711 5.572 ( 4.493 9.613 5.453) 11.931 5.921 ( 11.534 5.093 -0.765) 12.632 5.958 ( 9.777 6.565 -2.582) 12.056 6.352 ( 0.357 0.791 -38.582) 38.591 6.464 ( -1.894 -2.196 -2.215) 3.649 6.558 ( 2.497 1.989 -5.435) 6.303 7.794 ( -15.105 -8.677 19.987) 26.513 7.976 ( -22.377 -12.976 22.140) 34.048 8.159 ( 0.845 1.110 6.129) 6.286 8.175 ( 1.657 0.349 8.364) 8.534 8.585 ( -10.123 -5.860 -4.742) 12.622 8.835 ( 6.412 3.743 -4.203) 8.532 9.153 ( -21.075 -12.545 12.994) 27.756 9.350 ( -9.364 -5.214 -3.370) 11.235 9.665 ( -8.546 -4.106 -4.121) 10.338 9.832 ( 1.702 -3.428 -7.116) 8.080 9.906 ( -1.479 5.302 -7.567) 9.357 9.994 ( 2.906 -1.707 -8.844) 9.464 10.037 ( -8.378 -4.216 9.791) 13.559 10.318 ( -1.419 0.026 7.588) 7.720 10.575 ( 7.737 0.341 -1.616) 7.911 10.600 ( -1.742 3.365 -1.327) 4.015 10.805 ( 13.079 6.170 2.424) 14.663 11.237 ( 16.595 10.820 -16.950) 26.072 12.141 ( 3.476 -0.821 3.535) 5.026 12.267 ( 8.925 7.942 2.391) 12.184 12.500 ( 3.778 1.314 -3.892) 5.581 12.773 ( 11.143 5.998 -20.198) 23.835 12.860 ( 10.002 6.478 3.512) 12.423 13.367 ( 3.270 1.916 -8.721) 9.509 14.785 ( 0.445 0.305 4.533) 4.565 14.935 ( 8.351 4.753 6.728) 11.730 15.085 ( 0.473 0.242 -2.759) 2.809 15.141 ( 4.998 2.933 -2.224) 6.207 15.870 ( -1.963 -1.134 1.220) 2.574 16.010 ( -2.052 -1.182 -1.349) 2.725 16.137 ( -2.574 -1.486 9.682) 10.128 16.751 ( -3.015 -1.741 -5.631) 6.621 18.104 ( -3.282 -1.892 1.041) 3.928 18.264 ( -6.442 -3.722 -1.929) 7.686 20.905 ( -2.019 -1.226 0.205) 2.371 20.922 ( -1.366 -0.443 -0.196) 1.450 20.966 ( 2.240 0.957 0.067) 2.437 21.272 ( 14.633 8.503 -21.604) 27.444 27.219 ( -1.175 -0.251 1.639) 2.032 27.308 ( -4.527 -3.562 0.287) 5.768 27.371 ( -0.285 0.352 -1.970) 2.021 27.585 ( 18.386 10.612 -21.246) 30.034 27.616 ( 0.121 0.070 0.062) 0.153 27.632 ( 2.348 1.352 -2.913) 3.978 29.054 ( -0.063 0.016 0.479) 0.484 29.062 ( 0.783 0.384 -0.439) 0.976 29.112 ( -1.000 -0.551 -1.011) 1.525 29.130 ( 0.251 0.146 -1.080) 1.119 29.508 ( 0.275 -2.781 5.763) 6.405 29.512 ( -0.871 1.926 2.931) 3.613 29.576 ( 0.666 1.941 4.444) 4.895 29.612 ( 3.034 0.683 0.235) 3.118 29.804 ( 5.500 3.188 9.375) 11.327 30.846 ( -9.460 -5.461 -15.372) 18.858 32.262 ( -31.357 -18.097 56.023) 66.703 33.757 ( -9.343 -5.395 -8.831) 13.942 ======================= Grid point 75 (15/36) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 11.355 6.769 5.535) 14.332 1.351 ( 12.758 7.113 10.544) 18.015 1.480 ( -1.647 -0.088 2.419) 2.928 1.523 ( 0.847 -0.104 -0.710) 1.110 1.723 ( -1.508 -0.434 0.676) 1.709 1.757 ( 0.030 -1.030 0.754) 1.277 1.806 ( -1.383 -1.518 0.553) 2.127 1.811 ( -0.515 -1.037 2.721) 2.957 1.894 ( -1.796 0.757 -1.337) 2.363 1.925 ( 7.572 3.970 0.563) 8.568 2.126 ( 0.285 0.511 -3.063) 3.118 2.266 ( -2.361 -0.986 -3.032) 3.967 2.428 ( 3.028 -2.650 15.801) 16.305 2.545 ( 0.388 3.478 6.226) 7.142 2.732 ( -16.687 -12.001 7.254) 21.797 2.978 ( 20.448 12.446 5.835) 24.639 3.192 ( -9.305 7.699 -0.314) 12.081 3.365 ( -2.104 -6.955 5.825) 9.313 3.639 ( -9.083 -11.795 -12.755) 19.604 4.057 ( 1.264 -6.476 -8.841) 11.032 4.165 ( -1.714 3.066 -10.898) 11.450 4.358 ( 5.641 8.009 -13.503) 16.682 4.596 ( -9.621 2.959 -3.925) 10.804 4.657 ( 11.179 -4.468 -10.208) 15.784 4.827 ( 3.689 -1.120 12.166) 12.762 4.958 ( -11.202 -0.361 23.049) 25.629 5.324 ( -1.114 1.047 1.641) 2.242 5.500 ( 1.166 2.188 16.585) 16.769 5.805 ( 8.401 2.193 -5.989) 10.548 6.086 ( 0.005 0.271 -3.584) 3.594 6.213 ( 13.601 8.231 1.094) 15.935 6.258 ( -9.988 -5.015 -10.157) 15.102 6.422 ( 2.379 -5.539 -9.596) 11.332 6.591 ( -0.499 4.026 -6.472) 7.638 7.462 ( -11.592 -6.534 16.839) 21.462 7.584 ( -12.419 -7.282 15.149) 20.899 8.117 ( -4.019 -2.222 6.327) 7.818 8.245 ( 1.003 1.562 5.374) 5.686 8.269 ( -12.285 -7.861 0.063) 14.585 8.859 ( -3.590 -3.273 -5.190) 7.109 9.026 ( 4.038 3.262 1.802) 5.495 9.181 ( -3.392 -3.291 -1.832) 5.068 9.452 ( -9.422 -2.902 -5.430) 11.256 9.783 ( -3.803 -4.567 -2.424) 6.419 9.872 ( -0.932 -2.153 -8.622) 8.936 9.935 ( -3.873 3.108 2.718) 5.661 10.049 ( 2.778 -2.580 -6.075) 7.161 10.300 ( -1.910 2.926 3.024) 4.621 10.573 ( 0.319 -4.261 2.276) 4.841 10.661 ( 0.196 3.557 2.422) 4.308 11.086 ( 12.546 2.553 1.293) 12.868 11.500 ( 5.347 8.951 -8.870) 13.689 12.186 ( 2.828 -2.295 2.376) 4.349 12.430 ( 2.062 6.180 -0.319) 6.523 12.644 ( 9.763 2.974 -1.547) 10.323 12.858 ( 1.554 -2.587 -10.536) 10.959 13.251 ( 19.112 13.146 -6.071) 23.978 13.452 ( 2.809 2.113 -7.198) 8.010 14.799 ( 0.637 0.509 4.949) 5.015 15.096 ( 0.362 5.724 3.790) 6.875 15.102 ( 6.997 -1.997 5.429) 9.078 15.281 ( 6.215 3.892 -0.165) 7.335 15.823 ( -2.005 -1.131 0.090) 2.303 15.945 ( -3.525 -1.996 -0.770) 4.124 16.065 ( -3.160 -1.811 9.804) 10.459 16.652 ( -5.265 -3.050 -5.026) 7.892 18.020 ( -4.143 -2.253 -0.367) 4.730 18.094 ( -6.865 -4.111 -1.139) 8.082 20.834 ( -3.863 -1.598 0.694) 4.237 20.889 ( -1.610 -1.372 -0.451) 2.163 21.040 ( 4.415 2.190 0.582) 4.962 21.434 ( 1.172 0.899 -14.709) 14.783 27.152 ( -7.375 -1.610 4.690) 8.887 27.208 ( -0.124 -3.175 1.911) 3.708 27.367 ( -0.529 0.110 -2.226) 2.290 27.616 ( -0.090 -0.059 -0.051) 0.119 27.619 ( -0.162 -0.095 -0.115) 0.220 27.989 ( 12.591 7.225 -31.897) 35.045 29.054 ( -0.042 0.201 0.392) 0.442 29.088 ( 1.518 -0.148 -1.339) 2.030 29.105 ( 0.640 1.256 -2.518) 2.886 29.138 ( 0.469 0.298 -1.301) 1.415 29.493 ( 2.240 -3.025 13.582) 14.094 29.539 ( 0.776 4.106 4.372) 6.048 29.621 ( 0.819 2.194 1.756) 2.927 29.711 ( 6.524 2.546 3.191) 7.696 29.924 ( 3.897 2.317 7.361) 8.645 30.605 ( -10.414 -6.002 -7.162) 13.992 31.831 ( -9.996 -5.729 37.497) 39.227 33.493 ( -12.204 -7.051 -11.799) 18.381 ======================= Grid point 76 (16/36) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 3.401 3.795 1.807) 5.407 1.504 ( 2.938 2.535 5.404) 6.653 1.509 ( 3.246 1.895 6.094) 7.160 1.544 ( 2.173 -1.172 1.111) 2.708 1.660 ( -3.134 -2.960 0.515) 4.341 1.696 ( -2.486 -3.062 1.267) 4.143 1.773 ( -1.018 -1.181 0.053) 1.560 1.787 ( -1.326 0.753 2.207) 2.683 1.860 ( -0.766 -1.196 -0.766) 1.614 2.021 ( -0.974 0.623 -3.838) 4.008 2.156 ( 0.081 -0.283 -4.950) 4.959 2.232 ( -0.363 0.908 -4.704) 4.805 2.311 ( -11.523 -4.846 13.052) 18.073 2.486 ( 7.826 -4.688 12.298) 15.312 2.650 ( -1.784 4.165 6.539) 7.955 3.048 ( -14.433 10.697 -9.696) 20.415 3.198 ( -3.603 -10.003 10.325) 14.821 3.348 ( -3.813 -11.249 -1.542) 11.978 3.636 ( 26.329 14.027 7.919) 30.866 4.031 ( 0.685 -3.549 5.054) 6.213 4.153 ( -2.438 -0.144 -9.570) 9.877 4.323 ( -7.167 -0.155 1.446) 7.313 4.544 ( 2.965 -3.507 2.632) 5.293 4.706 ( -5.347 -1.393 7.203) 9.078 4.944 ( 17.642 1.056 -14.263) 22.711 5.110 ( 3.193 17.561 -3.686) 18.226 5.330 ( 2.630 3.640 6.974) 8.295 5.493 ( -7.665 -0.865 2.494) 8.107 5.832 ( -8.330 3.643 -17.774) 19.965 5.994 ( 5.925 -14.900 4.031) 16.533 6.059 ( -6.904 -6.336 2.526) 9.705 6.352 ( -2.198 -3.158 -3.461) 5.175 6.522 ( 9.372 5.329 0.313) 10.786 6.642 ( 0.433 5.030 -7.366) 8.930 7.280 ( -4.882 -2.377 13.797) 14.827 7.372 ( -5.941 -3.362 8.102) 10.594 7.949 ( -8.535 -5.080 5.004) 11.122 8.043 ( -5.001 -1.925 1.679) 5.615 8.314 ( 1.634 1.090 2.585) 3.247 8.802 ( 0.370 -2.244 -6.922) 7.286 9.019 ( -3.494 -0.125 2.707) 4.422 9.231 ( 5.457 0.184 -0.395) 5.474 9.338 ( -2.777 1.431 0.979) 3.274 9.668 ( -3.800 -0.787 1.613) 4.203 9.810 ( -3.815 -2.718 -6.552) 8.054 9.938 ( 1.362 -0.181 -2.602) 2.943 10.025 ( -1.402 -2.415 -5.424) 6.100 10.308 ( -1.306 3.420 -5.827) 6.882 10.530 ( -0.387 -3.425 6.160) 7.059 10.691 ( 0.569 1.433 5.994) 6.189 11.261 ( 6.295 -0.205 0.974) 6.373 11.633 ( 1.569 6.080 -5.017) 8.037 12.201 ( 2.587 -3.179 0.157) 4.102 12.472 ( -4.467 6.516 -4.529) 9.107 12.838 ( 8.387 -4.385 -1.261) 9.548 12.888 ( 5.364 3.727 -4.164) 7.746 13.482 ( -0.935 0.807 -5.524) 5.660 13.650 ( 12.354 8.003 -13.430) 19.926 14.815 ( 0.508 0.400 5.350) 5.389 15.111 ( 0.256 0.495 -2.064) 2.138 15.245 ( 6.198 2.604 11.299) 13.148 15.400 ( 3.185 2.085 4.082) 5.581 15.785 ( -1.115 -0.446 -0.301) 1.238 15.855 ( -3.894 -2.213 -0.213) 4.484 16.017 ( -0.650 -0.307 8.445) 8.475 16.524 ( -5.240 -3.063 -3.938) 7.235 17.909 ( -4.523 -2.318 0.583) 5.116 17.996 ( -1.902 -1.421 -1.293) 2.703 20.759 ( -2.927 -0.766 0.962) 3.175 20.843 ( -1.471 -1.733 -0.769) 2.400 21.155 ( 5.533 2.927 0.043) 6.260 21.399 ( -3.558 -1.737 -7.266) 8.275 27.017 ( -4.971 -1.961 8.509) 10.047 27.189 ( 0.073 -1.107 1.754) 2.076 27.357 ( -0.533 -0.097 -2.370) 2.431 27.613 ( -0.090 -0.072 -0.061) 0.130 27.617 ( -0.041 -0.017 -0.138) 0.144 28.184 ( 4.851 2.748 -30.262) 30.771 29.055 ( 0.011 0.162 0.413) 0.444 29.111 ( 1.269 -0.228 -2.094) 2.459 29.140 ( 0.823 1.594 -2.783) 3.311 29.155 ( 0.959 0.432 -2.453) 2.669 29.520 ( 3.282 -1.984 9.774) 10.499 29.612 ( 0.659 3.703 2.854) 4.721 29.659 ( 3.384 2.288 7.475) 8.518 29.862 ( 5.520 3.227 3.146) 7.126 29.966 ( 0.541 0.395 5.309) 5.351 30.378 ( -9.101 -5.313 -2.601) 10.854 31.682 ( -3.881 -2.201 24.576) 24.978 33.248 ( -7.974 -4.611 -13.900) 16.675 ======================= Grid point 77 (17/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.000 0.000 0.043) 0.043 1.530 ( 0.000 0.000 4.446) 4.446 1.570 ( -0.000 0.000 2.082) 2.082 1.573 ( 0.000 0.000 0.287) 0.287 1.605 ( 0.000 -0.000 6.337) 6.337 1.627 ( 0.000 0.000 2.778) 2.778 1.765 ( -0.000 0.000 2.183) 2.183 1.770 ( 0.000 -0.000 -3.010) 3.010 1.873 ( -0.000 0.000 1.605) 1.605 1.963 ( 0.000 0.000 -1.355) 1.355 2.140 ( -0.000 0.000 -5.856) 5.856 2.141 ( 0.000 -0.000 14.185) 14.185 2.287 ( 0.000 0.000 -3.490) 3.490 2.596 ( -0.000 0.000 -3.838) 3.838 2.601 ( 0.000 -0.000 12.045) 12.045 2.940 ( 0.000 0.000 3.292) 3.292 3.122 ( 0.000 0.000 4.769) 4.769 3.261 ( 0.000 0.000 2.075) 2.075 3.980 ( -0.000 0.000 4.743) 4.743 4.013 ( 0.000 -0.000 10.950) 10.950 4.085 ( 0.000 -0.000 9.071) 9.071 4.392 ( 0.000 0.000 -10.446) 10.446 4.563 ( 0.000 0.000 -5.508) 5.508 4.571 ( -0.000 -0.000 12.807) 12.807 5.149 ( -0.000 0.000 -5.620) 5.620 5.193 ( 0.000 0.000 -23.551) 23.551 5.296 ( -0.000 -0.000 8.123) 8.123 5.523 ( 0.000 0.000 1.231) 1.231 5.766 ( -0.000 0.000 -24.945) 24.945 5.903 ( 0.000 0.000 6.680) 6.680 5.976 ( 0.000 -0.000 8.374) 8.374 6.307 ( 0.000 0.000 1.045) 1.045 6.640 ( -0.000 0.000 -8.223) 8.223 6.673 ( 0.000 0.000 -0.336) 0.336 7.228 ( 0.000 0.000 12.919) 12.919 7.305 ( 0.000 0.000 6.038) 6.038 7.844 ( 0.000 0.000 5.314) 5.314 7.987 ( 0.000 0.000 0.816) 0.816 8.331 ( 0.000 0.000 1.090) 1.090 8.804 ( 0.000 0.000 -6.868) 6.868 8.983 ( 0.000 0.000 4.171) 4.171 9.300 ( -0.000 -0.000 0.133) 0.133 9.306 ( 0.000 0.000 7.082) 7.082 9.674 ( 0.000 -0.000 -5.673) 5.673 9.720 ( 0.000 0.000 -1.341) 1.341 9.952 ( 0.000 0.000 -1.162) 1.162 9.994 ( 0.000 0.000 -7.178) 7.178 10.314 ( 0.000 0.000 -9.806) 9.806 10.507 ( 0.000 0.000 8.436) 8.436 10.705 ( 0.000 0.000 7.006) 7.006 11.312 ( 0.000 0.000 1.269) 1.269 11.677 ( 0.000 -0.000 -3.684) 3.684 12.212 ( 0.000 0.000 -1.150) 1.150 12.452 ( 0.000 -0.000 -6.148) 6.148 12.873 ( 0.000 0.000 0.109) 0.109 12.994 ( 0.000 0.000 -3.769) 3.769 13.466 ( 0.000 0.000 -4.637) 4.637 13.801 ( 0.000 0.000 -17.026) 17.026 14.822 ( 0.000 0.000 5.470) 5.470 15.116 ( 0.000 0.000 -1.964) 1.964 15.328 ( 0.000 0.000 8.770) 8.770 15.429 ( 0.000 0.000 9.614) 9.614 15.784 ( 0.000 0.000 0.066) 0.066 15.792 ( 0.000 0.000 -1.161) 1.161 16.019 ( 0.000 0.000 6.844) 6.844 16.452 ( 0.000 0.000 -3.146) 3.146 17.856 ( 0.000 0.000 1.199) 1.199 17.974 ( 0.000 0.000 -1.397) 1.397 20.728 ( 0.000 0.000 0.970) 0.970 20.819 ( 0.000 0.000 -0.871) 0.871 21.257 ( 0.000 0.000 -1.649) 1.649 21.320 ( 0.000 0.000 -3.349) 3.349 26.961 ( 0.000 0.000 9.856) 9.856 27.185 ( 0.000 0.000 1.712) 1.712 27.351 ( 0.000 0.000 -2.389) 2.389 27.612 ( 0.000 0.000 -0.067) 0.067 27.617 ( 0.000 0.000 -0.168) 0.168 28.236 ( 0.000 0.000 -29.065) 29.065 29.056 ( 0.000 0.000 0.430) 0.430 29.120 ( 0.000 0.000 -2.135) 2.135 29.159 ( -0.000 -0.000 -2.957) 2.957 29.165 ( 0.000 0.000 -2.496) 2.496 29.544 ( 0.000 0.000 7.151) 7.151 29.620 ( 0.000 0.000 1.053) 1.053 29.754 ( 0.000 -0.000 13.084) 13.084 29.870 ( 0.000 0.000 2.156) 2.156 30.030 ( 0.000 0.000 1.507) 1.507 30.232 ( 0.000 0.000 0.351) 0.351 31.638 ( 0.000 0.000 21.001) 21.001 33.153 ( 0.000 0.000 -14.556) 14.556 ======================= Grid point 83 (18/36) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 8.780 15.227 7.856) 19.252 1.256 ( 9.129 15.799 12.012) 21.846 1.486 ( -0.312 -1.406 -0.024) 1.440 1.516 ( -0.141 0.239 -0.687) 0.741 1.719 ( 4.664 8.452 4.719) 10.745 1.752 ( 0.066 0.664 1.698) 1.825 1.809 ( -2.078 -2.285 1.018) 3.252 1.814 ( -0.382 0.147 2.598) 2.630 1.872 ( 0.209 -2.426 -0.243) 2.447 1.919 ( 1.119 2.288 -0.814) 2.674 2.126 ( 0.196 -0.064 -2.609) 2.617 2.268 ( -1.142 -1.917 -2.168) 3.111 2.428 ( -2.073 0.145 15.657) 15.795 2.612 ( 9.431 12.040 5.593) 16.285 2.753 ( -0.495 1.789 2.323) 2.973 2.890 ( -8.741 -9.905 3.020) 13.552 3.149 ( 1.777 -11.707 13.852) 18.224 3.453 ( -1.585 -0.992 2.923) 3.470 3.755 ( -3.671 0.602 -22.369) 22.677 4.027 ( -10.079 -5.333 -12.226) 16.718 4.202 ( 3.629 2.970 -12.123) 12.998 4.267 ( 7.235 2.813 -14.999) 16.889 4.509 ( -2.742 -4.300 -4.995) 7.138 4.753 ( 4.357 5.552 2.355) 7.440 4.780 ( -2.731 -3.002 11.285) 11.993 5.173 ( -13.992 -0.214 9.252) 16.776 5.214 ( 8.431 -15.571 17.829) 25.128 5.410 ( -0.970 1.989 8.939) 9.209 5.822 ( 5.397 10.776 1.208) 12.112 6.094 ( 7.533 9.128 -0.288) 11.839 6.107 ( 3.063 9.225 -2.906) 10.146 6.333 ( 1.671 -4.538 -16.311) 17.012 6.424 ( -8.953 -0.475 -13.926) 16.562 6.570 ( 3.154 -1.104 -2.537) 4.195 7.539 ( -8.142 -14.372 18.481) 24.787 7.657 ( -8.722 -14.806 17.528) 24.547 8.134 ( -1.567 -3.190 6.959) 7.814 8.229 ( 1.839 3.548 5.685) 6.949 8.366 ( -8.445 -14.773 -0.946) 17.043 8.883 ( -2.630 -3.395 -3.975) 5.852 9.000 ( 1.739 2.886 3.311) 4.724 9.214 ( -3.831 -6.009 -3.028) 7.744 9.506 ( -3.772 -10.016 -7.230) 12.916 9.798 ( -4.449 -1.842 -6.691) 8.243 9.896 ( -4.817 -4.198 3.389) 7.232 9.935 ( 5.728 -2.789 -11.606) 13.239 10.053 ( -1.793 4.078 0.807) 4.528 10.297 ( 1.910 -2.486 5.628) 6.442 10.507 ( -2.778 -1.569 2.319) 3.944 10.788 ( 6.125 4.563 -3.371) 8.349 10.930 ( -0.644 8.794 5.146) 10.209 11.438 ( 8.938 8.553 -9.067) 15.338 12.274 ( 1.187 8.453 -0.256) 8.540 12.428 ( 9.212 6.630 1.372) 11.432 12.515 ( -1.019 3.378 -1.306) 3.762 12.875 ( -0.903 4.766 -17.691) 18.344 13.098 ( 11.783 15.459 1.003) 19.463 13.430 ( 2.247 3.376 -7.844) 8.830 14.806 ( 0.980 1.449 4.908) 5.211 15.014 ( 1.282 2.323 7.022) 7.506 15.139 ( 2.359 4.892 1.796) 5.720 15.231 ( 3.709 5.837 -1.248) 7.028 15.835 ( -1.175 -2.053 0.306) 2.385 15.966 ( -1.792 -3.145 -0.979) 3.750 16.085 ( -1.902 -3.307 9.858) 10.570 16.683 ( -2.856 -4.938 -5.230) 7.739 18.046 ( -1.942 -3.474 -0.257) 3.989 18.138 ( -4.628 -7.898 -1.293) 9.244 20.872 ( -0.886 -3.289 0.342) 3.424 20.891 ( -1.391 -1.066 -0.034) 1.753 21.009 ( 1.463 3.182 0.492) 3.536 21.417 ( 2.171 3.461 -17.265) 17.742 27.169 ( -1.418 -5.187 3.354) 6.337 27.249 ( -3.390 -1.923 1.820) 4.302 27.354 ( -0.095 -1.318 -1.979) 2.379 27.617 ( 0.008 0.018 -0.008) 0.021 27.620 ( -0.157 -0.267 -0.177) 0.356 27.906 ( 8.790 15.270 -31.467) 36.064 29.052 ( 0.037 -0.241 0.475) 0.534 29.078 ( 0.297 1.352 -2.148) 2.555 29.105 ( 0.525 0.274 -1.157) 1.300 29.136 ( 0.291 0.473 -1.226) 1.346 29.469 ( -1.424 0.153 11.197) 11.288 29.572 ( 1.233 3.344 3.578) 5.050 29.610 ( 5.600 0.610 6.484) 8.589 29.659 ( -0.267 4.993 0.293) 5.009 29.898 ( 2.925 4.987 7.688) 9.619 30.670 ( -6.168 -10.699 -8.789) 15.158 31.900 ( -7.884 -13.714 43.144) 45.952 33.568 ( -7.091 -12.276 -11.036) 17.966 ======================= Grid point 84 (19/36) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 3.063 8.252 1.138) 8.875 1.456 ( 3.684 2.697 6.653) 8.069 1.503 ( 1.913 1.033 3.585) 4.193 1.514 ( 0.305 1.435 2.704) 3.076 1.698 ( -4.362 -2.264 0.527) 4.943 1.730 ( -2.662 -0.905 0.968) 2.974 1.759 ( 0.152 -2.642 -0.436) 2.682 1.794 ( -0.737 -0.504 3.362) 3.479 1.856 ( -0.118 -2.610 0.007) 2.613 2.026 ( 2.108 3.591 -3.346) 5.341 2.145 ( 1.401 1.211 -3.886) 4.305 2.233 ( -0.300 -2.049 -3.897) 4.412 2.366 ( -2.776 -5.334 8.974) 10.802 2.479 ( -8.202 -2.983 10.557) 13.697 2.855 ( -4.837 21.323 7.053) 22.974 3.053 ( 2.264 -13.320 13.883) 19.372 3.242 ( 26.994 9.855 6.318) 29.423 3.352 ( -4.964 -9.146 3.719) 11.051 3.515 ( -20.910 9.119 -14.423) 26.988 3.885 ( 0.649 -8.543 -4.849) 9.845 4.281 ( 0.713 5.238 -13.120) 14.145 4.418 ( 5.794 -4.719 -6.019) 9.595 4.499 ( 1.602 4.654 -0.469) 4.944 4.669 ( 2.030 -0.118 -9.128) 9.351 4.797 ( -8.898 -1.625 15.653) 18.078 5.140 ( 6.068 -2.112 5.840) 8.682 5.219 ( 9.104 1.161 3.834) 9.946 5.531 ( 7.385 5.548 11.861) 15.033 5.821 ( -5.806 -10.063 -8.773) 14.558 6.111 ( -17.292 -2.622 -7.351) 18.972 6.139 ( -5.136 2.218 -6.500) 8.576 6.353 ( 1.856 3.114 -6.646) 7.570 6.412 ( 10.737 7.667 2.903) 13.509 6.634 ( 3.635 0.157 -3.470) 5.028 7.298 ( -4.916 -9.435 15.518) 18.814 7.420 ( -5.767 -7.705 9.437) 13.479 8.022 ( -7.137 -7.590 4.333) 11.283 8.082 ( -4.964 -8.651 2.789) 10.356 8.314 ( 1.833 4.135 3.720) 5.856 8.779 ( -2.764 -4.295 -6.492) 8.260 9.102 ( -3.201 -2.739 0.166) 4.216 9.124 ( 3.971 4.778 0.438) 6.228 9.405 ( -0.497 -1.414 -4.308) 4.562 9.703 ( -3.758 -4.269 -3.182) 6.517 9.804 ( -2.076 -1.132 0.982) 2.560 9.954 ( 1.288 -4.716 -9.020) 10.260 10.035 ( -3.549 3.131 -0.581) 4.768 10.328 ( 2.935 -1.887 0.096) 3.490 10.460 ( -0.529 -2.102 6.712) 7.053 10.802 ( -5.962 5.115 -1.507) 7.998 11.059 ( 9.078 -2.219 5.773) 10.985 11.647 ( 6.464 3.911 -9.364) 12.032 12.320 ( -9.966 13.735 1.553) 17.041 12.579 ( 11.011 1.967 0.655) 11.204 12.664 ( 5.023 5.319 -0.987) 7.382 12.866 ( -2.522 4.047 -13.171) 14.008 13.472 ( 8.421 3.783 -6.193) 11.117 13.486 ( 7.366 4.448 -7.647) 11.512 14.836 ( -0.217 2.889 5.626) 6.328 15.056 ( 3.338 -1.664 2.943) 4.751 15.227 ( 1.587 5.779 7.450) 9.561 15.363 ( 4.511 4.292 1.165) 6.335 15.797 ( -1.083 -1.330 -0.169) 1.724 15.891 ( -2.990 -3.181 -0.332) 4.379 16.029 ( -1.145 -1.150 9.106) 9.250 16.560 ( -4.470 -6.082 -4.264) 8.669 17.968 ( -4.669 -2.747 -0.299) 5.425 17.997 ( -1.785 -4.759 -0.730) 5.135 20.812 ( -2.760 -2.012 0.449) 3.445 20.853 ( -1.784 -0.555 -0.313) 1.895 21.089 ( 4.385 2.730 0.703) 5.213 21.419 ( -1.567 -2.601 -9.639) 10.106 27.069 ( -3.509 -4.907 7.395) 9.544 27.189 ( -1.993 -0.004 1.589) 2.549 27.337 ( 0.476 -2.769 -2.096) 3.505 27.614 ( -0.152 -0.086 -0.070) 0.188 27.617 ( 0.003 -0.071 -0.108) 0.129 28.141 ( 5.303 6.896 -30.815) 32.019 29.053 ( 0.301 -0.074 0.086) 0.322 29.093 ( 0.455 0.432 -2.398) 2.479 29.139 ( 1.394 1.721 -2.818) 3.584 29.151 ( 0.581 1.054 -1.658) 2.049 29.483 ( 1.269 2.875 12.044) 12.447 29.636 ( 2.157 4.741 5.522) 7.591 29.678 ( -1.011 3.560 2.129) 4.269 29.770 ( 7.750 3.593 3.969) 9.419 29.965 ( 0.688 1.120 5.998) 6.141 30.451 ( -7.379 -8.888 -4.103) 12.259 31.706 ( -4.082 -6.387 28.220) 29.220 33.319 ( -7.696 -9.250 -13.405) 18.013 ======================= Grid point 85 (20/36) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -1.580 -0.344 2.630) 3.088 1.492 ( 2.531 -0.201 2.840) 3.809 1.533 ( 3.506 4.619 1.331) 5.950 1.591 ( 1.362 -0.208 1.411) 1.972 1.628 ( -0.022 2.925 4.750) 5.579 1.655 ( -4.299 0.328 2.348) 4.910 1.745 ( 0.242 -0.913 0.026) 0.945 1.810 ( 1.596 1.426 4.338) 4.837 1.815 ( -1.173 -2.451 -0.838) 2.844 2.047 ( -1.454 1.284 -4.350) 4.763 2.144 ( -1.433 -0.697 -4.664) 4.929 2.194 ( -6.019 -2.544 7.587) 10.013 2.254 ( 0.093 -1.749 2.763) 3.271 2.490 ( 4.971 3.462 11.507) 13.004 2.865 ( -9.925 7.233 5.880) 13.616 2.947 ( -3.029 -4.787 6.918) 8.941 3.144 ( -8.220 2.806 1.336) 8.788 3.343 ( -6.170 6.409 -4.260) 9.864 3.650 ( 8.814 -11.010 7.577) 16.010 4.079 ( 22.432 12.106 0.980) 25.509 4.262 ( -9.977 9.111 5.023) 14.414 4.372 ( -2.202 2.500 -10.010) 10.550 4.583 ( 0.114 6.767 0.477) 6.784 4.716 ( -4.874 3.171 7.720) 9.665 4.858 ( 16.802 -12.572 -10.568) 23.495 5.118 ( 3.551 -6.335 -4.587) 8.589 5.271 ( -11.257 -19.935 1.702) 22.957 5.538 ( 2.335 1.661 -8.016) 8.513 5.713 ( 2.476 -5.745 6.140) 8.766 5.949 ( -4.970 6.427 -5.306) 9.704 6.074 ( -1.208 8.159 -2.289) 8.560 6.378 ( -3.174 5.471 -3.308) 7.138 6.594 ( 3.289 -0.107 -2.239) 3.981 6.682 ( 1.181 0.379 -0.767) 1.458 7.176 ( 0.400 -7.608 13.557) 15.551 7.303 ( -1.513 -3.162 5.753) 6.737 7.846 ( -3.017 -4.887 4.220) 7.127 7.973 ( -1.072 -4.554 1.255) 4.844 8.363 ( -1.085 3.571 1.396) 3.985 8.730 ( 2.822 -4.935 -6.080) 8.323 9.034 ( -3.688 1.776 2.364) 4.727 9.233 ( 5.397 -0.087 0.902) 5.473 9.405 ( -4.396 5.529 4.035) 8.135 9.605 ( 0.785 -7.388 -3.308) 8.133 9.783 ( -3.071 3.596 -2.131) 5.187 9.927 ( 2.873 -4.908 -5.579) 7.967 10.012 ( -2.512 3.238 -2.433) 4.765 10.329 ( -0.564 -2.259 -6.168) 6.593 10.451 ( 1.241 -0.662 7.957) 8.080 10.761 ( -2.535 2.281 2.412) 4.177 11.152 ( 6.610 -6.394 5.557) 10.745 11.745 ( 2.886 -0.060 -9.253) 9.693 12.268 ( -9.488 12.148 2.157) 15.565 12.666 ( -9.245 7.218 -5.858) 13.111 12.801 ( 8.092 3.872 -0.447) 8.982 12.958 ( 5.651 3.923 -5.769) 8.978 13.447 ( -0.734 -5.021 -5.313) 7.347 13.719 ( 7.671 -1.086 -14.669) 16.589 14.852 ( -1.411 3.206 5.919) 6.877 15.087 ( 2.177 -2.152 0.767) 3.156 15.303 ( 2.233 1.634 9.347) 9.748 15.446 ( 0.648 2.983 5.702) 6.468 15.780 ( 0.221 -0.046 -0.297) 0.373 15.810 ( -2.662 -2.167 -0.360) 3.452 16.033 ( 0.083 2.391 6.538) 6.962 16.434 ( -1.736 -5.840 -2.893) 6.744 17.876 ( -2.623 -0.772 0.810) 2.851 17.960 ( 0.429 -1.966 -1.070) 2.279 20.749 ( -1.876 -1.478 0.801) 2.519 20.832 ( -1.254 1.979 -0.809) 2.479 21.206 ( 5.752 2.142 -0.682) 6.176 21.334 ( -3.475 -4.709 -4.275) 7.247 26.981 ( -2.423 -1.338 9.770) 10.155 27.174 ( 0.289 -0.327 1.334) 1.404 27.319 ( 1.218 -3.376 -2.005) 4.111 27.612 ( -0.046 0.021 -0.079) 0.093 27.616 ( 0.001 -0.050 -0.163) 0.171 28.239 ( 1.108 2.352 -28.867) 28.984 29.057 ( 0.005 0.171 -0.299) 0.344 29.103 ( 0.866 -0.581 -2.333) 2.555 29.167 ( 0.067 0.848 -3.015) 3.133 29.170 ( 0.220 1.030 -2.065) 2.318 29.554 ( 1.279 5.218 7.785) 9.459 29.679 ( -3.092 4.007 3.359) 6.074 29.739 ( 3.492 4.269 8.498) 10.131 29.892 ( -0.833 -0.487 3.406) 3.540 29.984 ( 4.605 1.338 2.725) 5.515 30.249 ( -5.481 -7.137 -0.744) 9.030 31.614 ( -0.273 -4.330 21.939) 22.364 33.156 ( -2.685 -4.147 -14.629) 15.441 ======================= Grid point 86 (21/36) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -3.564 1.330 3.440) 5.128 1.506 ( 1.435 -1.920 2.517) 3.475 1.540 ( -3.291 -2.872 3.308) 5.479 1.593 ( -1.110 0.481 1.707) 2.093 1.665 ( 0.940 4.463 0.584) 4.598 1.700 ( 1.553 3.511 1.730) 4.211 1.739 ( -0.929 -2.562 -1.696) 3.210 1.763 ( 0.715 -0.572 1.687) 1.920 1.860 ( -0.283 -1.313 2.999) 3.286 2.003 ( -0.211 2.883 -3.226) 4.331 2.147 ( 2.446 1.607 -3.135) 4.288 2.169 ( 3.220 2.115 7.095) 8.073 2.254 ( 0.085 -1.459 2.734) 3.100 2.593 ( 0.663 0.911 17.419) 17.455 2.771 ( 2.649 -4.837 3.607) 6.590 2.878 ( -12.440 17.440 -3.834) 21.762 3.154 ( 5.054 2.885 6.365) 8.624 3.412 ( 4.073 11.099 -4.743) 12.738 3.632 ( 3.910 -15.026 9.383) 18.141 4.150 ( -15.231 -2.365 -4.292) 16.000 4.292 ( -3.099 5.444 -4.125) 7.500 4.370 ( -13.162 3.834 3.050) 14.044 4.630 ( 4.592 3.412 5.562) 7.979 4.658 ( -1.974 8.645 6.520) 11.006 4.897 ( 12.120 -20.162 -6.480) 24.400 4.954 ( -0.601 -12.195 -6.076) 13.638 5.332 ( 15.977 1.364 1.242) 16.084 5.420 ( -13.478 -6.258 -2.109) 15.009 5.665 ( 3.676 -2.611 -12.363) 13.160 6.028 ( 4.387 6.681 2.559) 8.392 6.264 ( -0.292 16.297 -0.383) 16.304 6.371 ( -1.725 5.421 -3.510) 6.684 6.545 ( -1.139 -9.441 -5.358) 10.915 6.642 ( -5.627 -2.300 1.001) 6.161 7.167 ( 5.992 -4.553 13.948) 15.849 7.302 ( 3.447 -0.272 5.545) 6.535 7.844 ( 5.773 0.104 4.314) 7.208 7.966 ( 3.804 -1.628 1.250) 4.322 8.356 ( -2.696 2.254 0.586) 3.563 8.760 ( 4.860 -3.993 -5.446) 8.320 9.009 ( -1.233 2.389 3.537) 4.443 9.281 ( -0.560 0.044 -0.787) 0.967 9.358 ( -4.146 0.886 1.871) 4.635 9.604 ( 4.164 -0.698 3.187) 5.290 9.765 ( -0.438 0.961 -4.667) 4.785 9.954 ( 2.733 -3.842 -4.831) 6.750 10.031 ( 0.124 6.559 -3.296) 7.342 10.276 ( -1.506 -3.467 -7.597) 8.486 10.482 ( 2.306 -0.514 6.127) 6.566 10.760 ( -1.050 3.598 4.137) 5.583 11.166 ( 4.066 -9.149 5.531) 11.438 11.735 ( -3.723 -1.085 -7.366) 8.324 12.260 ( -3.964 9.885 1.371) 10.738 12.575 ( -9.315 8.360 -5.285) 13.586 12.897 ( -0.215 0.158 -2.977) 2.989 12.994 ( -5.002 -0.027 -4.725) 6.881 13.422 ( 3.840 -2.900 -5.213) 7.094 13.710 ( -3.587 -7.831 -14.645) 16.990 14.851 ( -2.158 2.751 5.697) 6.684 15.085 ( 0.599 -2.978 1.704) 3.483 15.313 ( -1.790 -0.907 8.392) 8.629 15.445 ( -3.162 1.000 6.163) 6.999 15.773 ( 0.160 -0.308 -0.398) 0.528 15.813 ( 2.785 1.171 -0.493) 3.061 16.031 ( -2.155 1.038 6.657) 7.074 16.435 ( 5.945 -1.373 -2.925) 6.767 17.872 ( 1.722 1.566 0.896) 2.494 17.965 ( 1.770 -1.018 -1.174) 2.355 20.735 ( 1.190 0.322 1.171) 1.700 20.847 ( -0.079 2.783 -1.049) 2.976 21.208 ( -4.632 -4.120 -0.773) 6.247 21.330 ( 5.662 0.676 -4.279) 7.129 26.972 ( 1.681 0.959 9.662) 9.854 27.187 ( 1.019 0.348 1.327) 1.709 27.316 ( 2.147 -3.020 -1.884) 4.157 27.613 ( 0.022 0.069 -0.084) 0.111 27.616 ( 0.036 -0.040 -0.157) 0.166 28.239 ( -2.550 0.232 -28.940) 29.053 29.055 ( -0.258 -0.019 -0.423) 0.496 29.110 ( 0.630 -0.901 -2.448) 2.683 29.159 ( -1.554 0.309 -2.526) 2.982 29.172 ( -0.831 0.261 -2.316) 2.474 29.602 ( -1.676 4.113 3.708) 5.786 29.650 ( -4.819 2.994 8.873) 10.532 29.724 ( -5.797 -1.883 8.041) 10.090 29.888 ( 0.660 0.607 3.056) 3.185 29.983 ( -3.312 -3.376 2.019) 5.142 30.252 ( 8.854 1.244 -0.620) 8.962 31.613 ( 3.855 -1.942 21.944) 22.364 33.156 ( 4.939 0.255 -14.623) 15.437 ======================= Grid point 87 (22/36) ======================= q-point: (-0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -8.459 2.895 1.909) 9.142 1.446 ( -1.756 -1.920 7.839) 8.259 1.489 ( -3.203 -0.456 4.075) 5.203 1.541 ( -2.702 -1.400 0.813) 3.150 1.707 ( 1.209 2.131 -0.336) 2.473 1.746 ( 2.752 0.103 -0.946) 2.912 1.760 ( 3.204 -1.421 1.285) 3.733 1.803 ( 2.304 2.088 1.575) 3.486 1.844 ( 1.121 -2.225 1.110) 2.727 2.025 ( -3.222 0.390 -3.355) 4.668 2.144 ( -2.971 -0.813 -4.225) 5.228 2.219 ( 2.669 0.259 -4.233) 5.011 2.378 ( 11.008 0.351 9.540) 14.571 2.552 ( 1.863 -0.311 15.141) 15.258 2.802 ( -16.852 16.869 1.730) 23.906 2.914 ( 11.576 1.388 6.475) 13.337 3.237 ( -14.762 -12.990 7.315) 20.980 3.361 ( 1.345 -2.359 9.157) 9.551 3.661 ( 6.875 12.239 -15.144) 20.649 3.938 ( 5.330 -7.839 -7.303) 11.967 4.233 ( -5.472 0.303 -13.778) 14.828 4.314 ( -2.029 0.117 1.088) 2.306 4.587 ( -6.804 -2.597 -2.366) 7.657 4.715 ( 5.460 -5.907 2.173) 8.332 4.899 ( -4.695 3.415 6.136) 8.447 4.935 ( 5.023 5.295 9.428) 11.923 5.194 ( -0.734 -6.971 2.533) 7.453 5.480 ( -3.323 0.227 3.869) 5.105 5.822 ( 11.787 0.771 -10.912) 16.080 6.159 ( 5.201 1.866 1.899) 5.843 6.245 ( -11.535 9.473 -0.152) 14.927 6.378 ( -8.613 -2.668 -7.526) 11.745 6.454 ( 3.029 -13.295 -9.738) 16.756 6.527 ( -1.958 6.676 1.309) 7.080 7.293 ( 11.024 -0.149 15.871) 19.325 7.420 ( 9.629 1.188 9.302) 13.441 8.040 ( 11.402 3.730 4.495) 12.811 8.051 ( 8.776 -0.680 2.951) 9.284 8.314 ( -3.878 0.509 2.460) 4.621 8.808 ( 4.258 -1.567 -5.315) 6.988 9.039 ( 0.983 2.138 2.240) 3.249 9.213 ( -5.096 -3.081 -2.254) 6.368 9.342 ( 3.731 2.818 -4.374) 6.403 9.717 ( 5.985 1.913 2.791) 6.875 9.804 ( 3.989 0.686 -0.457) 4.073 9.934 ( -0.360 -2.570 -9.707) 10.048 10.095 ( -0.211 1.985 -4.859) 5.253 10.246 ( 1.163 0.130 0.148) 1.180 10.500 ( 1.925 -3.284 4.244) 5.701 10.791 ( -2.510 7.867 2.227) 8.553 11.101 ( -0.453 -11.220 4.144) 11.969 11.607 ( -9.514 0.108 -5.590) 11.035 12.309 ( -2.473 9.118 -0.346) 9.454 12.514 ( -7.492 7.503 -2.226) 10.834 12.721 ( -8.722 -12.452 -2.522) 15.411 12.940 ( -3.351 2.202 -10.103) 10.870 13.449 ( -11.311 -6.062 -7.307) 14.767 13.468 ( -3.559 -1.983 -6.031) 7.278 14.834 ( -2.396 1.707 5.340) 6.097 15.054 ( -0.216 -3.429 4.200) 5.426 15.240 ( -5.878 0.803 6.260) 8.624 15.358 ( -6.092 -1.606 1.491) 6.475 15.795 ( 1.858 0.391 -0.177) 1.907 15.890 ( 4.240 1.047 -0.388) 4.384 16.028 ( 1.633 0.459 9.150) 9.306 16.561 ( 7.473 0.804 -4.284) 8.651 17.960 ( 5.087 2.420 -0.090) 5.634 18.006 ( 4.623 -0.605 -0.956) 4.759 20.791 ( 3.437 2.053 0.994) 4.125 20.873 ( 0.871 0.663 -0.633) 1.265 21.093 ( -4.395 -2.667 0.574) 5.173 21.415 ( 3.092 0.297 -9.696) 10.181 27.051 ( 5.589 1.495 7.278) 9.297 27.214 ( 1.441 0.727 1.508) 2.209 27.331 ( 2.137 -1.735 -1.882) 3.335 27.615 ( 0.140 0.084 -0.077) 0.181 27.617 ( 0.067 -0.044 -0.102) 0.130 28.142 ( -8.621 -1.191 -30.951) 32.151 29.050 ( -0.106 -0.153 -0.151) 0.239 29.104 ( -0.317 -1.056 -2.857) 3.063 29.127 ( -2.303 0.587 -1.944) 3.071 29.152 ( -1.290 -0.027 -1.835) 2.243 29.528 ( -4.175 -3.776 11.382) 12.698 29.611 ( -4.420 5.776 7.685) 10.581 29.648 ( -3.270 0.380 3.482) 4.792 29.785 ( -6.109 -3.996 1.092) 7.381 29.963 ( -1.212 0.068 6.056) 6.177 30.452 ( 11.320 1.921 -4.046) 12.173 31.705 ( 7.568 0.376 28.230) 29.230 33.319 ( 11.857 2.034 -13.397) 18.006 ======================= Grid point 92 (23/36) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.563 0.743 6.242) 6.312 1.482 ( 0.277 -0.692 2.318) 2.435 1.511 ( 2.356 2.309 0.252) 3.308 1.587 ( -0.000 1.464 1.647) 2.203 1.668 ( -1.975 2.742 3.349) 4.758 1.710 ( -0.528 -0.683 -0.144) 0.875 1.734 ( 0.079 -0.613 -0.715) 0.945 1.778 ( 0.377 -1.529 2.016) 2.558 1.830 ( -0.307 0.969 5.206) 5.304 2.044 ( 0.986 -0.723 -3.996) 4.179 2.166 ( -1.151 0.022 -4.881) 5.015 2.184 ( -0.070 -2.720 -4.999) 5.691 2.274 ( 0.633 -1.070 11.492) 11.559 2.546 ( -4.255 5.809 16.635) 18.127 2.746 ( -0.250 -14.879 16.374) 22.126 3.160 ( -4.058 -0.586 0.842) 4.186 3.349 ( 13.516 -0.633 2.360) 13.736 3.371 ( 0.418 10.270 -1.868) 10.447 3.616 ( 0.460 3.727 -4.768) 6.069 3.863 ( -2.785 11.848 -4.038) 12.823 4.370 ( 2.367 3.121 -10.779) 11.469 4.452 ( 7.382 9.585 -0.398) 12.105 4.577 ( -9.027 -6.604 -10.298) 15.204 4.629 ( -0.802 -0.042 4.722) 4.790 4.748 ( 3.454 0.290 6.681) 7.527 5.016 ( 4.811 -3.577 9.173) 10.958 5.298 ( -5.551 -4.496 1.686) 7.340 5.408 ( -0.437 -13.730 -4.090) 14.333 5.668 ( 1.684 0.011 -3.373) 3.770 6.105 ( 0.539 -1.976 -0.374) 2.082 6.216 ( -15.022 8.466 -11.580) 20.771 6.450 ( 1.269 0.617 -7.734) 7.861 6.528 ( 7.429 3.551 3.405) 8.911 6.634 ( 4.248 2.270 4.648) 6.693 7.117 ( -3.746 -7.530 14.103) 16.420 7.299 ( -2.397 -4.183 5.210) 7.098 7.848 ( -4.206 -7.462 3.216) 9.150 7.949 ( -2.504 -5.126 1.721) 5.958 8.395 ( 2.851 3.787 0.827) 4.812 8.686 ( -4.707 -4.928 -5.097) 8.510 9.067 ( 2.874 0.111 2.027) 3.518 9.220 ( -3.725 3.069 -1.447) 5.039 9.400 ( 5.993 1.280 -1.415) 6.290 9.626 ( -4.456 -2.898 4.961) 7.271 9.794 ( 3.222 -3.970 -1.985) 5.485 9.870 ( -3.741 0.691 -3.645) 5.268 10.103 ( -1.770 2.911 -5.472) 6.446 10.247 ( 2.333 -4.105 -3.047) 5.619 10.486 ( 0.428 3.037 4.822) 5.715 10.797 ( -2.813 -4.565 -1.362) 5.532 11.057 ( 0.393 1.357 8.799) 8.912 11.686 ( 0.234 0.789 -6.898) 6.947 12.521 ( 11.733 1.530 0.403) 11.839 12.630 ( -3.414 7.557 -0.114) 8.293 12.831 ( 5.888 10.564 -4.470) 12.894 12.984 ( -1.838 5.212 -11.869) 13.093 13.406 ( -2.203 -6.471 -5.902) 9.031 13.604 ( 3.296 4.021 -10.690) 11.887 14.899 ( 1.781 2.878 5.950) 6.845 15.034 ( -0.257 -0.550 4.547) 4.587 15.300 ( 0.315 1.405 8.052) 8.180 15.456 ( 2.576 4.449 3.304) 6.111 15.774 ( -0.088 -0.772 -0.259) 0.819 15.826 ( -1.889 -3.067 -0.231) 3.610 16.047 ( 2.071 3.367 6.303) 7.440 16.416 ( -4.624 -7.899 -2.648) 9.529 17.906 ( -0.810 -2.738 0.319) 2.873 17.938 ( -1.670 -1.508 -0.658) 2.344 20.744 ( -1.072 -3.268 1.278) 3.669 20.884 ( 0.246 2.189 -1.702) 2.784 21.150 ( 2.060 3.400 0.404) 3.996 21.339 ( -2.708 -5.002 -4.978) 7.558 26.991 ( -0.820 -2.601 9.547) 9.929 27.188 ( -1.267 -0.121 0.949) 1.588 27.274 ( -1.244 -3.012 -1.457) 3.570 27.613 ( -0.034 -0.004 -0.101) 0.107 27.616 ( -0.009 -0.055 -0.146) 0.157 28.242 ( 1.737 3.053 -28.747) 28.961 29.057 ( 0.425 0.476 -1.053) 1.231 29.095 ( -0.501 -0.245 -2.623) 2.681 29.168 ( 1.054 1.088 -2.526) 2.945 29.174 ( 0.460 0.929 -2.005) 2.257 29.602 ( 1.395 7.921 9.051) 12.108 29.715 ( 3.123 3.036 4.881) 6.542 29.745 ( 3.581 2.530 8.022) 9.142 29.860 ( 2.342 4.930 0.639) 5.496 29.957 ( -0.556 -1.340 3.482) 3.772 30.264 ( -5.608 -9.459 -1.414) 11.087 31.588 ( -2.763 -4.823 22.960) 23.623 33.159 ( -3.492 -6.040 -14.697) 16.269 ======================= Grid point 93 (24/36) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.952 -1.364 2.868) 3.316 1.492 ( -1.827 2.028 3.878) 4.742 1.541 ( 0.639 -0.892 0.176) 1.111 1.564 ( 1.356 -2.782 1.961) 3.664 1.696 ( -0.557 2.031 0.163) 2.112 1.710 ( 0.261 1.074 0.354) 1.160 1.746 ( 0.450 1.464 1.402) 2.077 1.771 ( -1.403 -1.681 1.084) 2.443 1.844 ( 0.926 0.566 5.944) 6.042 2.072 ( -1.255 1.370 -3.582) 4.035 2.140 ( -0.629 0.594 -4.363) 4.448 2.162 ( 0.273 -1.410 -2.565) 2.940 2.298 ( -4.924 7.210 17.033) 19.141 2.523 ( 5.373 -1.148 14.025) 15.062 2.637 ( 1.750 -10.291 19.226) 21.877 3.185 ( -3.004 8.933 -1.481) 9.540 3.294 ( -3.578 4.021 -0.372) 5.395 3.351 ( 1.243 -4.646 -0.905) 4.894 3.709 ( -14.756 23.169 -1.128) 27.492 4.214 ( 10.818 -6.275 -9.619) 15.777 4.317 ( 3.175 -9.254 -8.272) 12.812 4.489 ( 4.350 10.224 0.210) 11.113 4.545 ( 0.002 -3.459 -7.462) 8.225 4.694 ( -0.776 -4.060 2.147) 4.658 4.768 ( -8.350 -14.237 1.716) 16.594 4.907 ( -1.104 9.371 6.056) 11.212 5.044 ( 7.353 -4.609 0.544) 8.696 5.507 ( -0.526 0.178 0.765) 0.945 5.621 ( -0.316 -4.404 4.258) 6.134 6.059 ( -1.868 2.727 -16.066) 16.403 6.281 ( 6.515 8.699 -0.091) 10.869 6.406 ( -1.826 -7.070 -6.094) 9.511 6.598 ( -4.289 5.122 5.638) 8.742 6.684 ( -0.111 -0.762 3.148) 3.241 7.040 ( 2.162 -4.182 12.243) 13.117 7.257 ( 0.708 -1.231 3.673) 3.938 7.771 ( 1.155 -2.140 2.686) 3.623 7.892 ( 1.433 -2.638 0.599) 3.061 8.451 ( -3.426 4.990 -0.964) 6.128 8.611 ( 4.534 -6.290 -3.792) 8.632 9.093 ( -3.724 3.946 1.116) 5.540 9.212 ( 4.028 -2.792 -0.923) 4.987 9.478 ( -2.950 -3.038 3.859) 5.730 9.551 ( -0.441 8.086 4.084) 9.070 9.753 ( 2.759 -8.301 -1.177) 8.826 9.893 ( -0.230 2.630 -3.583) 4.451 10.107 ( -1.824 5.346 -4.514) 7.231 10.230 ( 1.720 -5.871 -5.385) 8.150 10.531 ( -3.495 6.724 2.867) 8.102 10.721 ( 3.411 -5.828 0.341) 6.762 11.074 ( 0.827 -1.393 8.742) 8.891 11.690 ( 1.758 -2.687 -6.659) 7.393 12.551 ( -9.546 12.099 0.449) 15.418 12.707 ( 1.398 -0.899 -0.293) 1.688 12.971 ( -3.541 8.365 -8.037) 12.129 13.035 ( 0.404 2.013 -8.305) 8.555 13.302 ( 3.054 -7.218 -5.126) 9.365 13.648 ( 1.948 -3.884 -13.848) 14.514 14.931 ( -2.467 4.203 6.084) 7.795 15.030 ( 1.953 -3.427 4.523) 6.001 15.306 ( 0.436 -0.498 9.350) 9.374 15.506 ( -1.121 2.046 5.132) 5.638 15.774 ( -0.547 -0.672 -0.277) 0.909 15.783 ( 0.971 -0.252 -0.645) 1.192 16.119 ( -3.288 5.524 3.277) 7.215 16.301 ( 3.949 -6.726 -0.868) 7.848 17.880 ( -0.848 1.060 0.448) 1.430 17.921 ( 1.343 -1.899 -0.482) 2.375 20.711 ( 0.516 -1.300 1.638) 2.154 20.905 ( -1.683 3.509 -2.686) 4.728 21.227 ( 0.967 -2.262 -1.233) 2.752 21.244 ( 0.767 -0.973 -1.420) 1.884 26.968 ( -0.195 -0.034 10.500) 10.502 27.182 ( -0.208 1.194 0.337) 1.258 27.242 ( 1.850 -3.653 -1.001) 4.215 27.613 ( -0.024 0.067 -0.127) 0.146 27.615 ( 0.024 -0.064 -0.164) 0.178 28.270 ( -0.446 0.782 -27.787) 27.802 29.066 ( -0.465 0.649 -1.606) 1.793 29.088 ( 0.647 -0.865 -2.427) 2.657 29.180 ( -0.385 0.434 -2.296) 2.368 29.183 ( -0.109 0.247 -2.077) 2.095 29.687 ( -1.770 6.321 5.200) 8.374 29.766 ( -1.965 2.300 10.957) 11.367 29.785 ( -1.859 0.651 6.060) 6.372 29.871 ( 0.501 -0.361 1.552) 1.671 30.004 ( -0.610 0.511 -0.032) 0.796 30.117 ( 3.176 -4.976 -0.280) 5.909 31.536 ( 1.476 -2.566 21.583) 21.785 33.096 ( 0.915 -1.582 -15.154) 15.264 ======================= Grid point 146 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 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| 1.175 ( 0.000 -0.000 21.285) 21.285 1.175 ( 0.000 0.000 21.285) 21.285 1.442 ( 0.000 0.000 -7.265) 7.265 1.442 ( 0.000 0.000 -7.265) 7.265 1.728 ( -0.000 0.000 11.970) 11.970 1.777 ( 0.000 0.000 1.693) 1.693 1.865 ( -0.000 0.000 1.108) 1.108 1.865 ( 0.000 -0.000 1.108) 1.108 1.896 ( 0.000 -0.000 -1.941) 1.941 1.896 ( -0.000 0.000 -1.941) 1.941 2.167 ( 0.000 0.000 4.610) 4.610 2.261 ( -0.000 -0.000 -3.509) 3.509 2.593 ( 0.000 0.000 19.202) 19.202 2.593 ( 0.000 0.000 19.202) 19.202 2.966 ( 0.000 0.000 24.449) 24.449 3.107 ( 0.000 0.000 -32.287) 32.287 3.107 ( 0.000 -0.000 -32.287) 32.287 3.453 ( 0.000 0.000 -24.159) 24.159 3.693 ( 0.000 0.000 19.593) 19.593 3.693 ( 0.000 0.000 19.593) 19.593 4.013 ( 0.000 0.000 -12.255) 12.255 4.013 ( 0.000 0.000 -12.255) 12.255 4.721 ( 0.000 0.000 28.171) 28.171 5.069 ( 0.000 -0.000 11.446) 11.446 5.210 ( -0.000 0.000 -3.244) 3.244 5.334 ( 0.000 0.000 5.057) 5.057 5.334 ( 0.000 0.000 5.057) 5.057 5.447 ( -0.000 0.000 -44.414) 44.414 5.498 ( 0.000 0.000 -11.082) 11.082 5.498 ( 0.000 0.000 -11.082) 11.082 6.078 ( 0.000 0.000 21.142) 21.142 6.078 ( 0.000 0.000 21.142) 21.142 6.381 ( -0.000 0.000 -10.076) 10.076 6.381 ( 0.000 0.000 -10.076) 10.076 8.291 ( -0.000 0.000 10.658) 10.658 8.291 ( -0.000 -0.000 10.658) 10.658 8.334 ( -0.000 -0.000 7.515) 7.515 8.396 ( 0.000 0.000 -1.039) 1.039 8.518 ( -0.000 0.000 -11.663) 11.663 8.518 ( 0.000 -0.000 -11.663) 11.663 9.638 ( -0.000 0.000 13.232) 13.232 9.753 ( 0.000 0.000 0.066) 0.066 9.753 ( -0.000 0.000 0.066) 0.066 9.786 ( 0.000 -0.000 -3.933) 3.933 9.786 ( -0.000 0.000 -3.933) 3.933 9.952 ( 0.000 0.000 -16.858) 16.858 10.377 ( -0.000 0.000 7.422) 7.422 10.477 ( 0.000 0.000 -2.868) 2.868 10.479 ( 0.000 0.000 5.871) 5.871 10.479 ( 0.000 -0.000 5.871) 5.871 10.564 ( -0.000 0.000 -3.024) 3.024 10.564 ( -0.000 0.000 -3.024) 3.024 12.212 ( 0.000 0.000 6.392) 6.392 12.212 ( 0.000 0.000 6.392) 6.392 12.347 ( 0.000 0.000 -7.082) 7.082 12.347 ( 0.000 0.000 -7.082) 7.082 12.898 ( 0.000 0.000 9.671) 9.671 13.116 ( 0.000 0.000 -12.119) 12.119 14.887 ( 0.000 0.000 6.153) 6.153 14.887 ( 0.000 0.000 6.153) 6.153 15.000 ( 0.000 0.000 -5.193) 5.193 15.000 ( 0.000 0.000 -5.193) 5.193 15.943 ( -0.000 0.000 2.616) 2.616 15.994 ( 0.000 0.000 -2.531) 2.531 16.392 ( 0.000 0.000 12.655) 12.655 16.624 ( -0.000 -0.000 -10.631) 10.631 18.214 ( 0.000 0.000 3.629) 3.629 18.287 ( 0.000 -0.000 -3.638) 3.638 20.927 ( 0.000 0.000 0.313) 0.313 20.927 ( 0.000 -0.000 0.313) 0.313 20.935 ( 0.000 0.000 -0.424) 0.424 20.935 ( 0.000 0.000 -0.424) 0.424 27.272 ( 0.000 0.000 2.587) 2.587 27.272 ( 0.000 0.000 2.587) 2.587 27.326 ( -0.000 0.000 -2.777) 2.777 27.326 ( 0.000 -0.000 -2.777) 2.777 27.621 ( 0.000 0.000 0.340) 0.340 27.627 ( 0.000 -0.000 -0.276) 0.276 29.074 ( -0.000 0.000 1.287) 1.287 29.074 ( 0.000 -0.000 1.287) 1.287 29.102 ( -0.000 0.000 -1.473) 1.473 29.102 ( 0.000 0.000 -1.473) 1.473 29.541 ( -0.000 0.000 1.534) 1.534 29.541 ( 0.000 0.000 1.534) 1.534 29.567 ( 0.000 0.000 -1.058) 1.058 29.567 ( 0.000 0.000 -1.058) 1.058 30.037 ( 0.000 0.000 20.406) 20.406 30.491 ( 0.000 0.000 -25.480) 25.480 33.343 ( -0.000 0.000 18.779) 18.779 33.665 ( 0.000 0.000 -13.998) 13.998 ======================= Grid point 147 (26/36) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 4.555 2.442 16.172) 16.977 1.265 ( 7.528 4.528 13.860) 16.409 1.447 ( 0.763 0.249 -5.991) 6.045 1.456 ( 1.125 0.851 -5.772) 5.942 1.775 ( 2.028 1.243 5.363) 5.867 1.785 ( 0.457 0.242 1.950) 2.017 1.856 ( -0.745 -0.520 1.065) 1.400 1.860 ( -0.001 -0.130 1.649) 1.654 1.880 ( -1.272 -0.355 -1.334) 1.877 1.891 ( -0.380 -0.396 -1.781) 1.864 2.148 ( -1.445 -0.812 4.430) 4.730 2.243 ( -1.703 -0.927 -4.077) 4.515 2.612 ( 2.300 -1.121 14.640) 14.862 2.654 ( 2.934 4.200 15.057) 15.905 2.963 ( -6.746 -8.824 -18.449) 21.535 3.036 ( -1.426 7.156 6.159) 9.549 3.150 ( 8.041 1.456 -6.130) 10.216 3.594 ( 5.699 4.759 -12.251) 14.325 3.659 ( -2.230 0.974 12.412) 12.648 3.673 ( 3.651 -1.719 9.005) 9.868 3.958 ( -3.469 -2.339 -13.439) 14.075 3.980 ( -3.339 -1.518 -13.187) 13.688 4.714 ( -4.761 -4.081 17.249) 18.354 4.828 ( -14.370 -7.153 2.049) 16.182 4.997 ( -5.040 -3.177 3.540) 6.930 5.317 ( 0.697 -0.711 -4.153) 4.271 5.434 ( -1.945 5.593 -16.721) 17.739 5.470 ( 2.488 -0.164 3.223) 4.075 5.647 ( 14.013 -0.762 -8.504) 16.409 5.706 ( 7.033 9.368 -8.372) 14.398 6.105 ( 2.697 0.783 15.412) 15.666 6.162 ( 6.424 4.665 17.237) 18.977 6.362 ( -1.449 -1.721 -9.307) 9.575 6.434 ( 3.503 2.709 -9.555) 10.531 8.048 ( -14.489 -8.322 8.293) 18.654 8.145 ( -15.332 -9.062 -0.686) 17.823 8.304 ( 0.229 0.446 8.720) 8.734 8.420 ( 1.109 0.705 14.196) 14.257 8.466 ( -4.925 -2.952 -7.446) 9.403 8.680 ( 6.401 3.650 -11.705) 13.832 9.296 ( -18.287 -10.952 1.792) 21.391 9.330 ( -19.884 -11.123 -0.174) 22.785 9.612 ( -11.225 -4.925 -1.276) 12.324 9.640 ( -6.777 -6.940 -5.807) 11.306 9.865 ( -2.964 1.701 0.513) 3.456 9.895 ( 1.207 -1.224 -2.199) 2.792 10.226 ( -2.818 -1.436 9.078) 9.613 10.369 ( -0.992 0.196 -4.008) 4.133 10.540 ( 5.065 4.054 0.880) 6.547 10.578 ( 2.487 -0.628 -1.760) 3.111 10.878 ( 14.593 8.190 4.958) 17.453 10.999 ( 18.098 10.534 -8.117) 22.459 12.242 ( 2.260 1.031 6.570) 7.024 12.340 ( 4.056 5.572 2.725) 7.411 12.401 ( 8.608 1.953 -3.830) 9.623 12.505 ( 9.083 5.280 -9.386) 14.088 12.978 ( 7.355 4.344 8.282) 11.898 13.168 ( 4.804 2.807 -10.863) 12.205 14.894 ( 0.585 0.366 6.181) 6.220 15.007 ( 0.800 0.028 -5.087) 5.149 15.020 ( 9.349 5.796 3.264) 11.474 15.084 ( 6.785 3.917 -3.335) 8.515 15.916 ( -2.145 -1.238 3.020) 3.906 15.972 ( -1.847 -1.065 -2.559) 3.330 16.363 ( -2.408 -1.390 12.635) 12.937 16.593 ( -2.652 -1.531 -10.430) 10.870 18.148 ( -4.851 -2.799 3.169) 6.435 18.213 ( -5.761 -3.327 -3.228) 7.395 20.911 ( -1.622 -1.028 0.368) 1.956 20.917 ( -1.353 -0.691 -0.302) 1.549 20.976 ( 3.338 1.846 1.246) 4.013 21.035 ( 7.346 4.326 -5.841) 10.334 27.263 ( -0.699 -0.353 2.811) 2.918 27.319 ( -0.544 0.077 -0.269) 0.612 27.323 ( -0.004 -0.544 -1.527) 1.621 27.368 ( 6.907 4.088 -4.600) 9.251 27.619 ( -0.115 -0.067 0.217) 0.255 27.624 ( -0.233 -0.134 -0.239) 0.360 29.060 ( -0.822 -0.526 0.762) 1.238 29.075 ( -0.012 0.136 1.265) 1.273 29.085 ( -1.132 -0.762 -1.552) 2.067 29.103 ( 0.112 0.094 -1.552) 1.559 29.548 ( 0.741 0.437 2.039) 2.213 29.579 ( 2.662 -0.167 0.709) 2.760 29.587 ( 1.961 2.756 0.503) 3.420 29.618 ( 4.132 2.443 -0.903) 4.884 30.076 ( 2.788 1.607 18.028) 18.313 30.468 ( -2.036 -1.176 -21.384) 21.513 33.050 ( -20.847 -12.035 29.506) 38.079 33.499 ( -13.019 -7.517 -17.883) 23.362 ======================= Grid point 148 (27/36) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 4.049 2.276 7.877) 9.144 1.450 ( 4.258 1.811 -1.640) 4.909 1.502 ( 5.857 3.532 0.482) 6.856 1.515 ( 4.135 2.846 0.298) 5.029 1.750 ( -3.411 -1.023 1.511) 3.868 1.768 ( -2.427 -1.384 -0.123) 2.796 1.828 ( -1.261 -1.517 1.565) 2.518 1.859 ( 0.158 -0.661 0.245) 0.722 1.866 ( -1.427 0.581 0.968) 1.820 1.920 ( 3.496 1.815 -1.811) 4.335 2.101 ( -2.786 -1.259 1.559) 3.431 2.179 ( -4.098 -1.675 -5.276) 6.887 2.622 ( 2.570 -8.065 9.254) 12.541 2.704 ( -2.303 1.434 3.668) 4.562 2.811 ( -1.365 -0.304 1.061) 1.756 2.972 ( -11.158 3.784 -14.764) 18.889 3.424 ( 13.583 5.335 30.778) 34.063 3.559 ( -4.158 -1.514 13.333) 14.048 3.638 ( 1.452 -0.658 13.099) 13.196 3.879 ( -1.142 2.918 -14.762) 15.091 3.889 ( 1.103 -3.377 -14.995) 15.410 4.041 ( 20.054 10.260 -20.852) 30.696 4.529 ( -11.002 -3.008 0.789) 11.433 4.569 ( 2.237 -11.234 -1.708) 11.581 4.995 ( -2.869 4.472 8.233) 9.798 5.235 ( -13.791 1.512 -7.440) 15.742 5.447 ( 4.799 1.970 11.257) 12.395 5.538 ( 0.467 0.468 2.674) 2.755 5.771 ( -1.538 -2.685 -2.260) 3.832 5.848 ( 6.187 0.182 -15.757) 16.929 6.159 ( 2.580 -2.101 6.278) 7.105 6.281 ( -2.416 -1.025 -2.419) 3.569 6.384 ( 9.966 3.964 6.397) 12.488 6.522 ( 1.916 4.896 -4.942) 7.215 7.698 ( -13.877 -7.838 7.808) 17.747 7.764 ( -15.379 -9.026 2.030) 17.947 8.241 ( -6.795 -3.038 4.579) 8.739 8.276 ( -10.918 -5.315 0.291) 12.146 8.424 ( 0.532 -0.546 13.141) 13.163 8.692 ( -3.591 -3.459 -12.250) 13.226 9.076 ( 1.245 0.556 3.186) 3.466 9.138 ( -1.072 -1.323 -2.774) 3.255 9.407 ( -5.920 -1.930 1.267) 6.354 9.540 ( 1.043 -2.463 -13.003) 13.275 9.806 ( -4.002 -0.093 0.249) 4.010 9.865 ( -3.097 -0.650 -5.207) 6.093 10.164 ( -4.192 -2.000 10.041) 11.064 10.307 ( -5.472 -0.108 -3.669) 6.589 10.619 ( 2.356 1.492 3.019) 4.110 10.676 ( 5.750 0.420 -1.756) 6.027 11.157 ( 10.576 4.170 6.374) 13.034 11.314 ( 10.324 5.653 -9.300) 15.002 12.270 ( -1.041 1.103 6.035) 6.223 12.389 ( -1.879 3.547 -4.814) 6.268 12.619 ( 10.341 3.572 0.037) 10.940 12.674 ( 8.067 0.759 -6.113) 10.150 13.220 ( 11.271 7.359 1.996) 13.608 13.308 ( 5.634 3.683 -6.692) 9.491 14.913 ( 0.927 0.629 6.268) 6.367 15.025 ( 1.011 0.321 -4.968) 5.080 15.243 ( 9.007 5.202 3.362) 10.931 15.276 ( 8.680 5.038 -0.631) 10.056 15.856 ( -2.773 -1.574 3.099) 4.447 15.915 ( -2.971 -1.678 -2.436) 4.193 16.290 ( -3.549 -2.041 12.314) 12.977 16.509 ( -4.369 -2.522 -9.663) 10.901 18.029 ( -4.929 -2.793 1.345) 5.822 18.063 ( -6.116 -3.579 -1.880) 7.331 20.853 ( -3.082 -1.662 1.209) 3.705 20.875 ( -2.150 -1.579 -0.964) 2.836 21.071 ( 4.608 2.645 3.153) 6.178 21.187 ( 4.810 3.034 -9.400) 10.987 27.244 ( -1.088 -0.247 3.477) 3.651 27.300 ( -1.231 -0.535 7.627) 7.744 27.312 ( -0.371 -0.851 -1.951) 2.161 27.539 ( 6.598 3.899 -15.857) 17.612 27.616 ( -0.114 -0.065 -0.024) 0.134 27.618 ( -0.207 -0.115 -0.407) 0.471 29.052 ( 0.312 0.052 -0.334) 0.460 29.064 ( -0.358 0.109 -1.539) 1.584 29.080 ( 0.515 0.109 0.968) 1.101 29.108 ( 0.219 0.236 -1.671) 1.702 29.574 ( 1.663 0.204 2.364) 2.897 29.608 ( 1.607 -0.288 -0.880) 1.855 29.687 ( 4.614 3.882 4.437) 7.486 29.741 ( 5.831 4.005 -0.885) 7.129 30.131 ( 1.320 0.752 13.195) 13.282 30.397 ( -4.045 -2.351 -13.255) 14.057 32.578 ( -17.650 -10.178 35.398) 40.842 33.150 ( -15.310 -8.845 -23.588) 29.479 ======================= Grid point 149 (28/36) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 2.980 2.749 4.089) 5.758 1.501 ( 2.198 0.620 -2.859) 3.659 1.592 ( 1.887 -0.666 2.070) 2.879 1.603 ( 1.063 0.476 1.232) 1.695 1.690 ( -2.280 0.696 1.662) 2.906 1.713 ( -2.235 -0.591 -0.694) 2.413 1.785 ( -1.339 -1.418 2.233) 2.965 1.819 ( -2.558 -0.372 -0.721) 2.683 1.885 ( 1.532 0.407 5.141) 5.380 1.960 ( -1.618 -0.463 -1.769) 2.442 2.056 ( -1.419 -0.664 -3.840) 4.147 2.100 ( -1.867 0.900 -7.377) 7.663 2.558 ( 0.911 -6.885 7.898) 10.517 2.642 ( -0.323 -9.207 4.540) 10.271 2.767 ( -8.262 2.984 2.911) 9.255 2.895 ( -1.919 10.203 -4.973) 11.512 3.420 ( -3.692 -2.067 11.305) 12.071 3.504 ( -4.874 -6.341 10.162) 12.932 3.822 ( 14.309 9.753 7.645) 18.929 3.930 ( 4.759 3.866 -8.336) 10.348 4.080 ( 10.232 7.548 3.076) 13.082 4.338 ( -2.808 -6.593 -2.727) 7.667 4.507 ( 18.086 1.458 -1.349) 18.195 4.685 ( 18.589 -3.361 -11.521) 22.126 4.885 ( -11.521 -3.293 4.840) 12.923 4.996 ( -14.706 10.646 -4.986) 18.827 5.437 ( -12.370 3.642 -2.623) 13.160 5.533 ( -10.836 -4.182 -6.790) 13.454 5.617 ( 4.270 -0.113 15.760) 16.329 5.945 ( 6.689 -5.583 -13.402) 15.985 6.112 ( -2.561 -5.709 5.053) 8.043 6.214 ( -2.434 -4.112 -5.700) 7.437 6.582 ( 5.773 4.062 3.521) 7.889 6.612 ( 2.859 5.567 0.243) 6.263 7.467 ( -6.236 -3.406 5.524) 9.000 7.494 ( -7.685 -4.153 2.803) 9.174 8.047 ( -7.802 -4.395 3.862) 9.752 8.076 ( -6.725 -3.009 0.837) 7.415 8.418 ( -0.755 -0.365 8.674) 8.714 8.624 ( -0.332 -2.269 -11.015) 11.251 9.110 ( 1.035 0.968 6.270) 6.428 9.208 ( 5.208 1.570 -2.926) 6.177 9.388 ( 2.068 2.844 5.740) 6.731 9.575 ( 3.191 -1.251 -11.073) 11.592 9.735 ( -3.755 -0.423 -0.580) 3.823 9.794 ( -3.780 -0.098 -7.293) 8.215 10.055 ( -4.602 -2.318 7.425) 9.038 10.201 ( -5.637 -0.235 -6.474) 8.588 10.664 ( 1.755 0.037 6.850) 7.072 10.754 ( 2.883 0.297 -1.058) 3.085 11.327 ( 5.906 1.125 6.615) 8.938 11.491 ( 5.686 2.261 -8.963) 10.853 12.241 ( -1.910 -0.150 4.239) 4.652 12.354 ( -4.867 2.778 -6.831) 8.836 12.815 ( 7.589 -0.158 -0.692) 7.622 12.824 ( 7.918 3.138 -1.866) 8.719 13.395 ( 1.313 1.772 -2.081) 3.032 13.438 ( 6.015 4.176 -6.951) 10.097 14.934 ( 0.694 0.501 6.368) 6.425 15.044 ( 0.753 0.205 -4.707) 4.772 15.421 ( 6.022 3.298 5.371) 8.717 15.455 ( 6.605 3.665 1.066) 7.629 15.798 ( -2.114 -1.043 1.925) 3.043 15.841 ( -3.355 -1.802 -1.682) 4.164 16.217 ( -2.411 -1.371 10.994) 11.338 16.407 ( -3.933 -2.274 -8.106) 9.292 17.929 ( -3.401 -1.841 1.513) 4.153 17.964 ( -2.438 -1.530 -1.882) 3.439 20.786 ( -2.502 -1.205 1.759) 3.288 20.820 ( -1.904 -1.604 -1.597) 2.958 21.173 ( 3.878 2.251 2.241) 5.013 21.256 ( 1.026 0.885 -6.382) 6.524 27.223 ( -1.156 0.067 5.786) 5.901 27.273 ( -0.777 -0.921 13.507) 13.561 27.297 ( -0.378 -0.526 -3.375) 3.436 27.612 ( -0.021 -0.037 -0.195) 0.199 27.614 ( -0.097 -0.055 -0.187) 0.218 27.654 ( 2.911 1.787 -23.508) 23.755 29.062 ( 0.233 0.416 0.076) 0.483 29.072 ( 0.718 0.118 -1.428) 1.603 29.100 ( 1.131 0.729 -0.406) 1.405 29.117 ( 0.466 0.363 -1.638) 1.741 29.603 ( 1.594 -0.381 2.134) 2.690 29.627 ( 0.798 -0.162 -0.397) 0.906 29.815 ( 5.385 4.136 5.698) 8.864 29.884 ( 5.392 3.932 -1.369) 6.812 30.120 ( -2.110 -1.242 9.498) 9.808 30.287 ( -5.145 -3.081 -6.923) 9.159 32.271 ( -8.767 -5.050 32.814) 34.339 32.856 ( -9.201 -5.323 -26.088) 28.171 ======================= Grid point 150 (29/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 0.000 0.000 2.970) 2.970 1.537 ( 0.000 -0.000 -2.248) 2.248 1.584 ( 0.000 0.000 1.018) 1.018 1.604 ( 0.000 0.000 0.424) 0.424 1.660 ( 0.000 0.000 0.234) 0.234 1.689 ( 0.000 0.000 -1.436) 1.436 1.767 ( 0.000 0.000 4.460) 4.460 1.796 ( 0.000 0.000 1.002) 1.002 1.913 ( 0.000 0.000 2.948) 2.948 1.918 ( -0.000 0.000 -0.119) 0.119 2.027 ( 0.000 0.000 -3.782) 3.782 2.110 ( 0.000 0.000 -8.847) 8.847 2.545 ( 0.000 0.000 7.406) 7.406 2.556 ( 0.000 0.000 -0.204) 0.204 2.722 ( 0.000 0.000 12.493) 12.493 2.945 ( 0.000 0.000 -4.570) 4.570 3.377 ( 0.000 -0.000 8.796) 8.796 3.417 ( 0.000 0.000 12.312) 12.312 3.976 ( 0.000 0.000 0.269) 0.269 4.115 ( 0.000 0.000 -7.511) 7.511 4.233 ( 0.000 0.000 8.131) 8.131 4.260 ( 0.000 -0.000 0.031) 0.031 4.584 ( 0.000 0.000 6.570) 6.570 4.769 ( 0.000 0.000 -4.556) 4.556 4.887 ( 0.000 0.000 0.491) 0.491 4.998 ( 0.000 -0.000 -8.302) 8.302 5.310 ( -0.000 -0.000 -13.904) 13.904 5.313 ( 0.000 0.000 -4.942) 4.942 5.707 ( 0.000 -0.000 14.718) 14.718 5.931 ( 0.000 0.000 -4.282) 4.282 6.066 ( 0.000 -0.000 1.410) 1.410 6.149 ( -0.000 -0.000 -10.594) 10.594 6.650 ( 0.000 0.000 3.802) 3.802 6.681 ( 0.000 0.000 0.430) 0.430 7.399 ( 0.000 0.000 4.506) 4.506 7.408 ( 0.000 0.000 3.178) 3.178 7.954 ( 0.000 0.000 4.604) 4.604 7.997 ( 0.000 0.000 -0.271) 0.271 8.407 ( 0.000 0.000 7.733) 7.733 8.614 ( 0.000 0.000 -11.884) 11.884 9.127 ( 0.000 0.000 9.523) 9.523 9.269 ( 0.000 0.000 -4.021) 4.021 9.451 ( 0.000 0.000 7.935) 7.935 9.589 ( 0.000 0.000 -3.972) 3.972 9.685 ( 0.000 0.000 -1.387) 1.387 9.764 ( 0.000 0.000 -12.212) 12.212 9.997 ( 0.000 0.000 5.885) 5.885 10.143 ( 0.000 0.000 -8.210) 8.210 10.679 ( 0.000 0.000 8.242) 8.242 10.780 ( 0.000 0.000 -0.850) 0.850 11.384 ( 0.000 0.000 6.989) 6.989 11.553 ( 0.000 0.000 -8.775) 8.775 12.222 ( 0.000 0.000 2.753) 2.753 12.318 ( 0.000 -0.000 -6.641) 6.641 12.883 ( 0.000 0.000 1.100) 1.100 12.923 ( 0.000 0.000 -3.058) 3.058 13.407 ( 0.000 0.000 0.105) 0.105 13.510 ( 0.000 0.000 -10.862) 10.862 14.943 ( 0.000 0.000 6.406) 6.406 15.052 ( 0.000 0.000 -4.566) 4.566 15.496 ( 0.000 0.000 6.602) 6.602 15.545 ( 0.000 0.000 1.671) 1.671 15.776 ( 0.000 0.000 -0.069) 0.069 15.785 ( 0.000 0.000 -0.351) 0.351 16.189 ( 0.000 0.000 9.649) 9.649 16.355 ( 0.000 0.000 -6.917) 6.917 17.890 ( 0.000 0.000 2.246) 2.246 17.936 ( 0.000 0.000 -2.359) 2.359 20.756 ( 0.000 0.000 1.834) 1.834 20.793 ( 0.000 0.000 -1.758) 1.758 21.232 ( 0.000 0.000 -0.371) 0.371 21.255 ( 0.000 0.000 -2.663) 2.663 27.212 ( 0.000 0.000 8.185) 8.185 27.261 ( 0.000 0.000 13.691) 13.691 27.291 ( 0.000 0.000 -3.534) 3.534 27.611 ( 0.000 0.000 0.026) 0.026 27.613 ( 0.000 0.000 -0.254) 0.254 27.687 ( 0.000 0.000 -26.053) 26.053 29.066 ( 0.000 0.000 0.435) 0.435 29.080 ( 0.000 -0.000 -1.441) 1.441 29.117 ( 0.000 0.000 -0.974) 0.974 29.125 ( 0.000 0.000 -1.501) 1.501 29.616 ( 0.000 0.000 1.824) 1.824 29.632 ( 0.000 0.000 0.006) 0.006 29.923 ( -0.000 -0.000 2.902) 2.902 29.947 ( 0.000 0.000 2.848) 2.848 30.083 ( 0.000 0.000 6.014) 6.014 30.201 ( 0.000 0.000 -4.138) 4.138 32.171 ( 0.000 0.000 31.180) 31.180 32.748 ( 0.000 0.000 -26.548) 26.548 ======================= Grid point 156 (30/36) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 3.387 6.347 9.151) 11.641 1.411 ( 5.542 9.643 5.037) 12.209 1.466 ( 0.627 1.839 -3.276) 3.809 1.482 ( 1.783 1.844 -2.661) 3.696 1.772 ( -0.558 -2.575 1.357) 2.964 1.781 ( -0.934 -1.340 0.590) 1.737 1.830 ( -1.915 -1.828 1.389) 2.990 1.853 ( -0.703 -0.778 -0.078) 1.051 1.875 ( 0.695 -0.473 0.751) 1.127 1.903 ( 1.364 2.851 -1.119) 3.353 2.121 ( -0.955 -2.027 2.772) 3.564 2.203 ( -1.414 -3.207 -4.430) 5.648 2.595 ( -4.523 -0.268 5.701) 7.282 2.731 ( -8.405 -9.821 -7.293) 14.842 2.786 ( 9.210 7.138 13.798) 18.060 3.133 ( 6.570 -1.652 -15.392) 16.817 3.334 ( 4.704 16.792 28.391) 33.319 3.577 ( -0.840 -5.135 15.138) 16.008 3.612 ( -0.522 -1.531 11.552) 11.665 3.825 ( -1.868 6.080 -12.952) 14.430 3.896 ( -0.698 -1.233 -16.163) 16.225 3.970 ( 4.930 5.754 -19.869) 21.264 4.464 ( -7.876 -12.574 4.198) 15.419 4.651 ( -11.371 -10.207 -11.255) 18.978 5.045 ( 9.235 4.125 17.525) 20.234 5.342 ( -2.898 4.518 7.568) 9.278 5.421 ( 11.100 -6.240 -10.353) 16.411 5.576 ( 2.156 -5.863 16.593) 17.730 5.624 ( -10.340 8.578 -17.206) 21.830 5.863 ( 2.419 3.630 -13.118) 13.825 6.164 ( -0.267 5.681 6.563) 8.685 6.263 ( 4.017 0.795 4.753) 6.274 6.352 ( -0.500 5.042 1.651) 5.329 6.505 ( 4.598 3.373 -6.185) 8.413 7.787 ( -8.803 -15.517 8.039) 19.568 7.858 ( -10.066 -17.013 2.044) 19.873 8.274 ( -2.210 -5.186 5.604) 7.949 8.336 ( -4.022 -8.789 -0.986) 9.715 8.432 ( -1.194 -0.282 13.995) 14.049 8.722 ( -1.935 -1.986 -13.089) 13.380 9.079 ( -2.591 -3.478 4.027) 5.918 9.148 ( -2.868 -4.678 -3.456) 6.485 9.434 ( -3.885 -8.568 0.608) 9.427 9.560 ( -3.751 -1.418 -12.605) 13.227 9.806 ( -0.067 -4.542 0.247) 4.549 9.860 ( -1.095 -2.808 -4.074) 5.068 10.223 ( -0.341 -1.421 10.018) 10.124 10.345 ( 0.507 -3.629 -1.701) 4.040 10.565 ( 0.642 1.580 4.152) 4.488 10.676 ( 1.219 6.121 -6.914) 9.315 11.071 ( 4.387 9.871 8.555) 13.780 11.247 ( 6.750 12.060 -9.648) 16.855 12.323 ( 4.456 4.206 5.292) 8.096 12.434 ( 8.770 1.930 -3.776) 9.741 12.501 ( -1.471 8.254 2.317) 8.699 12.607 ( -0.260 5.655 -9.180) 10.785 13.147 ( 7.038 11.058 4.303) 13.796 13.268 ( 3.748 6.006 -7.942) 10.640 14.917 ( 1.044 1.639 5.989) 6.297 15.016 ( 0.451 1.222 -3.753) 3.973 15.194 ( 5.507 9.452 1.502) 11.042 15.209 ( 4.720 8.129 -0.789) 9.433 15.873 ( -1.579 -2.757 3.185) 4.498 15.932 ( -1.563 -2.742 -2.518) 4.038 16.312 ( -2.002 -3.476 12.441) 13.072 16.534 ( -2.403 -4.164 -9.925) 11.028 18.061 ( -2.891 -5.052 1.760) 6.081 18.103 ( -3.901 -6.718 -2.210) 8.077 20.881 ( -1.161 -2.448 0.541) 2.762 20.889 ( -1.324 -1.567 -0.235) 2.065 21.037 ( 2.253 3.963 2.930) 5.419 21.149 ( 3.425 5.560 -9.439) 11.478 27.245 ( -0.584 -1.399 3.683) 3.983 27.306 ( -0.434 -1.160 -2.836) 3.095 27.318 ( -0.736 -0.341 6.042) 6.096 27.499 ( 4.468 7.590 -13.145) 15.823 27.617 ( -0.075 -0.131 0.053) 0.160 27.619 ( -0.139 -0.244 -0.284) 0.400 29.050 ( -0.236 -0.146 -0.257) 0.379 29.060 ( -0.400 -1.118 -0.531) 1.301 29.084 ( 0.234 0.585 0.123) 0.642 29.107 ( 0.255 0.287 -1.583) 1.628 29.571 ( 0.610 2.101 3.058) 3.760 29.609 ( 0.571 3.072 -0.390) 3.149 29.666 ( 3.650 4.402 1.390) 5.885 29.685 ( 3.020 4.168 0.358) 5.160 30.121 ( 1.191 2.079 14.468) 14.665 30.420 ( -2.086 -3.601 -15.427) 15.978 32.692 ( -11.454 -19.853 35.211) 42.014 33.246 ( -9.167 -15.870 -22.344) 28.899 ======================= Grid point 157 (31/36) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 1.399 5.805 3.416) 6.879 1.491 ( 0.449 2.054 -1.628) 2.659 1.558 ( 2.933 1.896 2.648) 4.383 1.576 ( 3.204 2.754 0.983) 4.338 1.722 ( -1.527 -1.967 1.152) 2.744 1.737 ( -1.027 -1.311 -0.549) 1.753 1.778 ( -1.312 -2.770 2.796) 4.148 1.827 ( -0.230 -1.874 -1.205) 2.240 1.891 ( 0.294 1.863 4.132) 4.542 1.967 ( 1.390 2.233 -2.941) 3.946 2.079 ( -1.533 -0.992 -0.900) 2.036 2.138 ( -2.126 -2.624 -5.275) 6.263 2.496 ( -1.662 -3.633 6.884) 7.959 2.605 ( -1.458 0.110 -1.597) 2.165 2.987 ( -2.736 12.231 5.932) 13.866 3.140 ( -7.193 6.982 -10.738) 14.690 3.469 ( -2.602 -10.643 17.736) 20.848 3.490 ( -4.841 -0.310 13.329) 14.185 3.628 ( 9.663 4.216 18.754) 21.515 3.789 ( 6.427 -5.653 -6.062) 10.488 4.020 ( 8.723 9.971 -7.811) 15.380 4.260 ( 11.902 3.588 -8.589) 15.110 4.374 ( -2.537 -9.253 -11.640) 15.085 4.381 ( 3.789 7.221 -15.961) 17.923 5.159 ( -12.125 5.977 17.721) 22.288 5.299 ( -12.555 -6.621 10.216) 17.489 5.400 ( 11.853 -1.695 11.766) 16.787 5.578 ( 0.892 0.032 -11.627) 11.661 5.660 ( 8.649 -3.723 -4.434) 10.408 5.726 ( -11.412 -9.663 -17.747) 23.207 6.178 ( -4.218 2.871 3.123) 5.982 6.248 ( -1.896 2.644 -3.996) 5.153 6.525 ( 6.951 6.895 7.110) 12.100 6.621 ( 3.427 4.211 -1.879) 5.745 7.512 ( -6.826 -9.940 6.688) 13.789 7.555 ( -7.623 -10.448 2.652) 13.202 8.112 ( -7.041 -9.196 4.106) 12.288 8.141 ( -6.420 -8.153 1.687) 10.514 8.427 ( -0.059 0.397 8.148) 8.158 8.615 ( -3.482 -3.636 -10.057) 11.247 9.115 ( -0.079 1.053 1.251) 1.637 9.131 ( 4.680 3.121 -0.129) 5.627 9.376 ( 2.206 -0.004 2.927) 3.665 9.540 ( -0.039 2.507 -12.099) 12.356 9.759 ( -0.755 -3.242 -0.423) 3.355 9.820 ( -0.630 -3.097 -5.381) 6.241 10.149 ( -5.783 -0.994 9.451) 11.124 10.296 ( -3.114 -2.488 -4.562) 6.058 10.595 ( 2.413 -1.260 7.062) 7.569 10.726 ( 0.660 1.870 -6.024) 6.342 11.218 ( 5.261 2.818 10.145) 11.770 11.433 ( 4.659 5.284 -11.610) 13.580 12.395 ( -6.933 10.100 6.425) 13.833 12.553 ( -4.252 11.119 -7.332) 13.981 12.634 ( 7.359 -1.671 -0.581) 7.569 12.664 ( 12.618 0.535 -3.735) 13.170 13.363 ( 6.687 4.961 -3.379) 8.986 13.368 ( 2.641 1.147 -3.803) 4.770 14.953 ( 0.129 2.997 5.761) 6.495 15.042 ( 0.742 1.501 -3.174) 3.589 15.362 ( 5.143 5.865 3.976) 8.755 15.385 ( 6.332 5.707 0.698) 8.553 15.817 ( -1.752 -2.064 2.492) 3.680 15.869 ( -2.394 -2.736 -2.119) 4.208 16.238 ( -2.302 -2.820 11.351) 11.920 16.436 ( -3.441 -4.615 -8.544) 10.302 17.968 ( -3.352 -2.968 0.365) 4.492 17.981 ( -2.669 -4.078 -0.866) 4.950 20.825 ( -2.588 -1.646 0.908) 3.199 20.843 ( -2.180 -1.042 -0.761) 2.533 21.124 ( 3.712 2.498 3.323) 5.573 21.234 ( 2.133 1.210 -8.144) 8.505 27.223 ( 0.009 -1.664 3.451) 3.831 27.276 ( -1.312 -1.708 3.164) 3.827 27.298 ( -0.640 -0.657 7.327) 7.385 27.612 ( 0.139 0.336 -1.293) 1.343 27.615 ( -0.069 -0.111 -0.100) 0.165 27.634 ( 2.896 4.069 -20.332) 20.936 29.050 ( 0.374 -0.682 -0.440) 0.894 29.053 ( 0.643 -0.174 -1.158) 1.336 29.102 ( 0.542 1.536 -0.318) 1.660 29.118 ( 0.404 0.867 -1.550) 1.822 29.607 ( 0.124 3.840 3.686) 5.324 29.656 ( -0.185 4.942 -1.338) 5.123 29.770 ( 4.100 3.929 4.137) 7.026 29.815 ( 6.636 3.067 -0.211) 7.314 30.132 ( -0.869 -1.184 10.276) 10.381 30.324 ( -3.921 -4.928 -8.787) 10.811 32.348 ( -9.084 -11.448 34.151) 37.146 32.938 ( -9.095 -11.082 -25.669) 29.401 ======================= Grid point 158 (32/36) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 0.243 1.977 0.897) 2.184 1.520 ( 1.326 0.747 -0.246) 1.541 1.563 ( -0.222 0.093 2.484) 2.495 1.602 ( 0.436 -0.544 -0.701) 0.989 1.691 ( -2.894 -0.773 1.230) 3.238 1.709 ( -1.081 0.404 0.109) 1.159 1.763 ( 1.127 0.360 3.845) 4.023 1.812 ( -0.868 -0.243 -0.233) 0.931 1.911 ( -0.263 1.977 5.112) 5.487 1.963 ( -2.196 0.818 -2.920) 3.744 2.045 ( -1.932 -0.413 -3.039) 3.625 2.106 ( 0.089 -1.125 -6.765) 6.858 2.524 ( 3.895 4.870 10.487) 12.201 2.627 ( -1.514 7.470 0.683) 7.652 2.893 ( -13.821 8.335 6.850) 17.533 3.066 ( -10.410 5.640 -6.509) 13.511 3.342 ( 1.801 -9.149 16.453) 18.912 3.410 ( -2.744 1.349 8.060) 8.620 3.790 ( 9.098 -8.257 7.186) 14.234 4.045 ( 12.374 1.312 -10.601) 16.346 4.158 ( 7.811 0.274 -1.375) 7.935 4.272 ( 1.141 3.943 -3.204) 5.207 4.575 ( 17.573 3.131 -3.721) 18.233 4.694 ( 8.329 8.408 -6.958) 13.729 4.872 ( -8.750 -4.081 9.473) 13.527 5.019 ( -15.133 -9.318 -3.984) 18.213 5.298 ( -10.130 -12.804 3.757) 16.754 5.501 ( -10.628 -0.450 -15.104) 18.474 5.639 ( 7.406 1.824 10.464) 12.948 5.849 ( 10.501 -1.736 -6.482) 12.463 6.130 ( -3.235 6.780 3.417) 8.253 6.225 ( -4.751 4.141 -7.456) 9.763 6.654 ( 1.404 2.763 4.201) 5.221 6.692 ( 0.355 2.962 0.213) 2.991 7.365 ( -0.688 -6.588 5.742) 8.766 7.396 ( -1.686 -5.241 2.378) 5.997 7.940 ( -2.196 -5.999 4.564) 7.851 7.989 ( -2.139 -5.413 -0.329) 5.829 8.420 ( -1.090 0.678 5.301) 5.454 8.573 ( 1.853 -2.824 -9.350) 9.941 9.133 ( 0.050 1.295 7.003) 7.122 9.229 ( 3.620 0.330 -1.982) 4.140 9.463 ( 2.934 4.860 3.337) 6.585 9.562 ( 0.227 -0.026 -4.026) 4.033 9.713 ( -2.212 -0.994 -1.992) 3.138 9.779 ( -1.112 -1.014 -7.490) 7.640 10.050 ( -4.476 1.235 6.629) 8.094 10.201 ( -4.918 -0.533 -7.539) 9.017 10.620 ( 2.946 -3.025 8.673) 9.647 10.753 ( 2.290 -1.620 -4.080) 4.951 11.307 ( 4.146 -1.541 10.258) 11.171 11.529 ( 3.297 0.481 -12.013) 12.467 12.346 ( -8.968 10.361 6.182) 15.033 12.503 ( -10.100 9.888 -9.451) 17.003 12.813 ( 8.330 0.614 1.649) 8.513 12.864 ( 7.679 1.563 -3.683) 8.658 13.373 ( 0.779 -4.397 -0.601) 4.506 13.462 ( 3.387 -2.244 -9.848) 10.653 14.975 ( -1.267 3.293 5.963) 6.929 15.065 ( -0.101 1.621 -3.027) 3.435 15.475 ( 2.876 1.792 6.462) 7.297 15.523 ( 3.662 3.024 1.231) 4.906 15.780 ( -0.712 -0.705 0.611) 1.174 15.801 ( -2.342 -2.058 -0.947) 3.259 16.192 ( -0.740 -0.799 8.890) 8.957 16.345 ( -1.247 -3.791 -6.394) 7.537 17.900 ( -1.573 -0.973 1.535) 2.404 17.932 ( -0.336 -1.461 -1.685) 2.256 20.773 ( -1.616 -0.607 1.659) 2.394 20.807 ( -1.362 0.772 -1.657) 2.280 21.203 ( 3.144 0.844 0.834) 3.361 21.248 ( -0.087 -1.557 -3.808) 4.115 27.210 ( -0.095 -1.165 2.884) 3.112 27.242 ( 0.113 -1.781 8.890) 9.067 27.287 ( 0.121 -0.672 6.331) 6.368 27.611 ( -0.037 -0.020 -0.004) 0.042 27.613 ( -0.028 -0.052 -0.194) 0.203 27.695 ( 0.446 2.001 -25.729) 25.810 29.052 ( 0.519 -0.896 -0.122) 1.043 29.063 ( 0.898 -0.846 -1.464) 1.915 29.125 ( 0.110 1.299 -0.849) 1.556 29.134 ( 0.031 1.008 -1.430) 1.750 29.648 ( -0.944 5.252 3.401) 6.327 29.693 ( -2.173 6.321 -1.060) 6.767 29.887 ( 4.908 2.822 4.879) 7.473 29.941 ( 3.082 1.474 -0.321) 3.431 30.075 ( -1.412 -3.341 7.155) 8.022 30.200 ( -3.154 -5.505 -4.702) 7.897 32.164 ( -2.370 -5.231 31.829) 32.343 32.748 ( -2.906 -4.924 -26.763) 27.367 ======================= Grid point 159 (33/36) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -3.085 1.410 2.505) 4.217 1.522 ( -0.163 -1.154 -0.866) 1.451 1.595 ( 1.341 -1.010 1.851) 2.499 1.620 ( 0.905 0.293 -0.046) 0.953 1.666 ( 0.030 1.935 0.294) 1.958 1.691 ( -0.929 0.498 -1.684) 1.986 1.779 ( -0.495 -0.014 3.339) 3.376 1.794 ( 0.396 0.436 1.328) 1.453 1.924 ( -2.353 0.822 3.567) 4.351 1.944 ( 0.751 2.267 -0.546) 2.450 2.037 ( 1.451 1.342 -4.476) 4.893 2.088 ( -0.845 -1.455 -7.098) 7.295 2.607 ( -3.158 -0.567 16.165) 16.480 2.722 ( 4.569 10.809 -0.362) 11.740 2.818 ( -7.300 16.394 1.523) 18.010 2.912 ( -8.114 -0.465 0.692) 8.156 3.359 ( 6.032 -2.993 11.568) 13.385 3.447 ( 4.093 4.363 5.958) 8.444 3.786 ( 2.512 -12.607 5.723) 14.071 3.952 ( -8.448 -8.535 -10.593) 16.013 4.240 ( -7.110 -1.662 2.251) 7.641 4.407 ( -0.163 4.562 -7.178) 8.506 4.662 ( -3.827 -18.588 0.100) 18.979 4.716 ( -2.564 -12.709 -3.529) 13.436 4.837 ( 4.734 15.930 4.600) 17.243 4.929 ( 7.163 6.147 5.119) 10.738 5.278 ( -4.330 3.674 -12.609) 13.828 5.293 ( 10.873 -0.262 -6.157) 12.498 5.653 ( -2.040 -5.743 15.014) 16.204 5.964 ( 4.065 -2.587 -12.361) 13.267 6.209 ( -1.759 6.188 -2.292) 6.829 6.242 ( 2.267 9.769 -2.804) 10.413 6.624 ( -4.823 -1.239 5.491) 7.412 6.671 ( -4.964 0.128 0.617) 5.004 7.361 ( 5.949 -2.976 5.730) 8.780 7.391 ( 5.114 -1.301 2.278) 5.748 7.939 ( 6.237 -1.107 4.327) 7.671 7.982 ( 5.086 -1.181 -0.186) 5.224 8.416 ( -0.164 0.829 6.500) 6.555 8.597 ( 3.210 -1.844 -10.514) 11.147 9.128 ( -1.454 0.169 7.865) 8.000 9.245 ( -0.914 -2.161 -3.439) 4.163 9.441 ( -6.427 -1.073 7.113) 9.647 9.609 ( 2.102 2.488 -5.912) 6.750 9.689 ( 0.602 -0.363 -1.516) 1.671 9.754 ( -0.602 -0.429 -9.607) 9.635 10.047 ( 0.860 4.579 5.017) 6.847 10.164 ( 0.509 2.112 -5.671) 6.073 10.632 ( 2.021 -3.525 8.571) 9.486 10.768 ( 1.297 -1.893 -4.060) 4.663 11.325 ( 0.820 -3.981 10.644) 11.393 11.547 ( -0.910 -1.835 -11.347) 11.531 12.318 ( -5.850 10.214 4.859) 12.735 12.443 ( -7.892 10.265 -7.459) 14.943 12.862 ( -1.637 -3.480 0.011) 3.846 12.902 ( -3.163 -2.563 -3.891) 5.632 13.357 ( 2.714 -3.672 -0.046) 4.567 13.452 ( -0.306 -4.600 -9.983) 10.996 14.973 ( -2.302 2.620 6.136) 7.058 15.067 ( -1.167 1.057 -3.193) 3.560 15.478 ( -2.844 -1.491 6.507) 7.256 15.527 ( -4.368 -1.506 1.268) 4.791 15.774 ( 1.042 0.145 0.811) 1.328 15.799 ( 2.669 0.894 -1.182) 3.052 16.192 ( 1.049 0.222 8.925) 8.989 16.345 ( 3.905 -0.804 -6.426) 7.562 17.898 ( 1.520 0.743 1.701) 2.399 17.934 ( 1.542 -0.306 -1.867) 2.441 20.769 ( 1.035 0.927 2.268) 2.660 20.815 ( 0.530 1.907 -2.183) 2.946 21.203 ( -2.364 -2.450 0.650) 3.466 21.245 ( 1.199 -0.747 -3.685) 3.946 27.201 ( 0.539 -0.822 6.263) 6.340 27.249 ( 1.790 -0.829 4.302) 4.733 27.290 ( 0.766 -0.269 7.516) 7.559 27.612 ( 0.052 0.028 -0.004) 0.059 27.613 ( 0.059 -0.001 -0.181) 0.190 27.694 ( -2.034 0.581 -25.762) 25.849 29.049 ( 0.331 -0.986 0.016) 1.040 29.065 ( 0.463 -1.136 -1.709) 2.104 29.124 ( -1.240 0.548 -0.705) 1.528 29.133 ( -0.947 0.453 -1.442) 1.783 29.666 ( -3.037 4.590 2.938) 6.239 29.703 ( -3.837 5.851 -0.415) 7.009 29.871 ( -5.484 -3.895 4.756) 8.238 29.927 ( -3.621 -2.990 -0.780) 4.761 30.076 ( 3.654 -0.344 7.564) 8.408 30.204 ( 6.262 0.110 -4.709) 7.836 32.163 ( 5.706 -0.567 31.846) 32.358 32.748 ( 5.726 0.060 -26.766) 27.372 ======================= Grid point 160 (34/36) ======================= q-point: (-0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -5.138 2.428 3.653) 6.756 1.499 ( -1.705 0.168 -2.094) 2.705 1.554 ( -4.014 -2.410 3.354) 5.759 1.587 ( -5.388 -1.760 0.892) 5.738 1.700 ( 2.743 1.658 0.357) 3.225 1.722 ( 3.677 0.683 -1.435) 4.006 1.793 ( 2.461 -0.686 2.082) 3.296 1.823 ( 2.139 -0.009 -0.492) 2.195 1.887 ( -1.933 0.498 4.114) 4.573 1.969 ( -2.303 -0.004 -2.935) 3.731 2.070 ( 1.505 1.158 -1.584) 2.473 2.117 ( 4.468 1.924 -5.139) 7.076 2.558 ( 4.060 -5.410 9.312) 11.509 2.703 ( -1.749 -7.791 -3.407) 8.682 2.880 ( -9.435 15.066 6.464) 18.915 3.002 ( 2.666 18.131 -2.817) 18.541 3.455 ( 5.959 -0.017 11.517) 12.967 3.594 ( -7.162 -7.291 14.204) 17.499 3.613 ( 6.279 1.840 8.773) 10.944 3.796 ( 0.975 -8.172 -7.582) 11.191 4.003 ( -13.936 -0.933 -3.646) 14.435 4.299 ( -13.369 -13.458 -7.361) 20.347 4.389 ( -4.276 -1.036 -9.546) 10.511 4.546 ( 4.567 -14.454 -12.941) 19.931 5.020 ( -2.446 16.060 10.243) 19.205 5.193 ( 6.848 18.105 3.898) 19.746 5.387 ( 10.497 0.209 4.297) 11.345 5.518 ( -3.712 -8.787 16.132) 18.741 5.598 ( 13.935 1.778 -11.838) 18.371 5.921 ( -1.083 -7.410 -20.967) 22.264 6.252 ( 0.174 1.804 2.557) 3.134 6.282 ( -4.296 0.361 -0.550) 4.346 6.503 ( -7.101 -2.718 5.296) 9.266 6.565 ( -6.369 3.263 -0.243) 7.160 7.509 ( 12.098 1.105 6.663) 13.856 7.552 ( 13.177 1.557 2.568) 13.515 8.110 ( 10.959 1.417 2.708) 11.377 8.124 ( 10.268 2.463 2.141) 10.775 8.427 ( 0.472 0.267 9.850) 9.864 8.648 ( 4.317 -0.532 -10.958) 11.790 9.098 ( -1.862 -0.057 3.637) 4.086 9.164 ( -4.268 -2.699 -2.880) 5.814 9.351 ( -0.773 -0.448 6.013) 6.080 9.588 ( -3.018 -1.332 -17.386) 17.696 9.727 ( 3.388 0.559 1.403) 3.709 9.793 ( 3.764 0.596 -4.484) 5.885 10.143 ( 3.572 4.815 6.746) 9.025 10.244 ( 4.109 3.897 -2.505) 6.192 10.611 ( -0.413 -3.501 7.341) 8.144 10.754 ( -1.699 -0.798 -5.969) 6.257 11.246 ( -4.937 -4.923 10.166) 12.328 11.451 ( -7.715 -2.295 -10.033) 12.863 12.339 ( -3.891 9.345 3.843) 10.828 12.440 ( -4.598 9.852 -5.435) 12.155 12.696 ( -6.987 -10.164 0.967) 12.372 12.768 ( -6.288 -6.168 -6.448) 10.917 13.346 ( -6.012 -2.020 -2.655) 6.875 13.359 ( -3.334 -1.625 -3.920) 5.396 14.950 ( -2.603 1.444 6.026) 6.721 15.046 ( -1.696 -0.061 -3.458) 3.852 15.364 ( -7.778 -1.621 3.875) 8.839 15.386 ( -8.304 -2.735 0.889) 8.787 15.816 ( 2.806 0.593 2.500) 3.804 15.868 ( 3.658 0.800 -2.128) 4.307 16.238 ( 3.606 0.599 11.363) 11.936 16.436 ( 5.711 0.671 -8.562) 10.314 17.964 ( 4.463 1.393 0.687) 4.725 17.984 ( 4.646 0.300 -1.205) 4.809 20.820 ( 2.846 1.578 1.788) 3.713 20.853 ( 1.794 0.997 -1.451) 2.513 21.123 ( -3.956 -1.958 3.077) 5.380 21.229 ( -2.091 -1.008 -8.064) 8.392 27.215 ( 1.648 -0.263 5.587) 5.831 27.278 ( 1.832 -0.052 -0.287) 1.855 27.305 ( 1.004 -0.059 8.619) 8.678 27.613 ( -0.291 0.029 -0.997) 1.039 27.615 ( 0.124 -0.000 -0.089) 0.153 27.632 ( -5.041 -0.381 -20.676) 21.285 29.047 ( 0.423 -0.485 -0.168) 0.665 29.057 ( -0.216 -0.802 -1.473) 1.691 29.102 ( -1.516 0.317 -0.274) 1.573 29.117 ( -0.985 0.167 -1.532) 1.829 29.629 ( -4.172 1.081 3.367) 5.469 29.674 ( -4.176 1.992 -0.838) 4.702 29.749 ( -5.223 -0.424 4.315) 6.788 29.797 ( -5.368 -4.097 -0.658) 6.785 30.132 ( 1.445 0.149 10.371) 10.472 30.325 ( 6.133 0.867 -8.780) 10.745 32.348 ( 14.456 2.154 34.178) 37.172 32.938 ( 14.141 2.328 -25.675) 29.404 ======================= Grid point 165 (35/36) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 0.184 0.291 0.802) 0.873 1.514 ( 0.784 0.549 -0.203) 0.979 1.573 ( -0.426 -0.190 3.251) 3.284 1.604 ( -1.553 -0.513 -0.172) 1.645 1.701 ( 1.337 -0.027 0.603) 1.467 1.717 ( 0.904 -0.582 -0.935) 1.425 1.759 ( -0.399 1.572 4.174) 4.478 1.808 ( 0.527 -0.143 0.163) 0.570 1.933 ( 1.025 2.170 4.471) 5.074 1.981 ( 0.504 -0.511 -1.589) 1.743 2.067 ( -0.880 -0.217 -4.378) 4.471 2.077 ( 0.810 -2.773 -4.744) 5.554 2.543 ( 1.080 8.040 14.477) 16.595 2.730 ( -0.966 8.648 -1.475) 8.826 3.100 ( 7.351 -6.451 9.299) 13.495 3.195 ( 11.689 -0.031 -4.691) 12.595 3.264 ( -10.527 -4.508 12.867) 17.226 3.485 ( -6.144 -4.810 -1.570) 7.960 3.663 ( 5.626 7.029 11.069) 14.268 3.805 ( 3.650 6.939 -0.831) 7.884 4.160 ( -1.973 5.667 -9.278) 11.049 4.261 ( -6.703 -1.059 -17.024) 18.326 4.417 ( 2.428 9.677 4.785) 11.065 4.646 ( 6.935 6.605 -11.195) 14.733 4.961 ( -7.021 -12.027 14.677) 20.232 5.144 ( -5.469 -12.708 -0.294) 13.838 5.329 ( -0.250 -8.920 4.089) 9.816 5.428 ( 5.069 -0.044 6.071) 7.909 5.598 ( 10.396 0.013 -4.302) 11.251 5.797 ( -12.024 4.525 -16.901) 21.229 6.235 ( -2.406 2.152 3.781) 4.972 6.323 ( -1.341 1.547 -5.443) 5.816 6.643 ( 5.148 5.451 6.138) 9.690 6.701 ( 3.752 4.040 0.711) 5.560 7.325 ( -4.253 -7.961 6.893) 11.357 7.377 ( -3.616 -6.765 1.411) 7.799 7.926 ( -4.654 -8.111 4.045) 10.189 7.971 ( -3.803 -7.459 -0.209) 8.375 8.434 ( 0.881 0.423 3.778) 3.903 8.552 ( -3.379 -2.675 -7.732) 8.852 9.139 ( 1.610 1.547 4.917) 5.400 9.202 ( -0.069 2.293 -1.171) 2.576 9.436 ( 4.646 5.839 5.319) 9.164 9.612 ( -1.796 3.476 -10.170) 10.897 9.704 ( 0.774 -3.186 -0.741) 3.361 9.765 ( 0.873 -1.001 -4.826) 5.005 10.119 ( -1.003 -1.415 5.597) 5.860 10.213 ( 0.311 -4.526 -2.561) 5.210 10.586 ( -0.655 0.057 6.161) 6.196 10.719 ( -2.626 -2.177 -6.449) 7.296 11.271 ( 0.139 1.900 12.314) 12.460 11.505 ( -0.107 1.825 -11.266) 11.413 12.554 ( 9.542 2.541 3.593) 10.508 12.634 ( 4.910 2.425 -1.360) 5.643 12.730 ( 3.197 8.366 -3.342) 9.560 12.786 ( -4.814 9.726 -6.875) 12.847 13.325 ( -1.657 -4.893 -0.917) 5.247 13.400 ( 0.228 -0.952 -8.426) 8.483 15.014 ( 1.751 2.681 5.115) 6.035 15.074 ( 0.510 1.343 -0.736) 1.614 15.457 ( 1.790 3.408 6.085) 7.201 15.504 ( 2.973 5.625 0.789) 6.411 15.780 ( -0.575 -1.503 1.128) 1.965 15.811 ( -1.550 -2.873 -1.443) 3.569 16.195 ( -0.562 -1.022 8.113) 8.197 16.334 ( -2.946 -5.075 -5.837) 8.276 17.913 ( -0.903 -2.190 0.467) 2.415 17.924 ( -1.271 -1.572 -0.671) 2.130 20.782 ( -0.946 -2.047 2.596) 3.439 20.838 ( -0.477 0.029 -2.868) 2.907 21.171 ( 1.378 2.185 2.056) 3.302 21.237 ( -0.220 -0.681 -4.746) 4.800 27.194 ( -0.013 -0.883 3.728) 3.831 27.238 ( -1.362 -1.892 -1.901) 3.008 27.283 ( -0.699 -0.786 16.083) 16.117 27.612 ( -0.043 -0.055 -0.033) 0.077 27.613 ( -0.041 -0.071 -0.119) 0.144 27.702 ( 1.361 2.254 -25.505) 25.641 29.040 ( 0.038 -0.231 -0.447) 0.505 29.050 ( -0.278 -0.216 -1.550) 1.589 29.131 ( 0.735 1.191 -0.820) 1.622 29.138 ( 0.546 0.891 -1.358) 1.713 29.727 ( 1.462 7.224 4.831) 8.812 29.778 ( 3.087 5.676 0.479) 6.479 29.845 ( 0.705 4.179 1.789) 4.601 29.862 ( 6.041 2.161 -0.224) 6.420 30.073 ( -2.786 -4.671 7.483) 9.251 30.203 ( -4.298 -7.032 -5.174) 9.731 32.156 ( -4.068 -7.057 32.511) 33.516 32.749 ( -4.057 -7.013 -26.981) 28.171 ======================= Grid point 166 (36/36) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 0.584 -0.906 1.399) 1.766 1.519 ( -0.327 -0.081 -0.676) 0.755 1.569 ( 0.238 -0.069 1.982) 1.998 1.587 ( 0.969 -1.108 0.201) 1.485 1.701 ( -0.819 0.953 0.481) 1.346 1.711 ( -0.225 0.070 -0.394) 0.459 1.795 ( 0.189 1.538 2.947) 3.330 1.807 ( -1.057 -0.182 1.792) 2.089 1.944 ( -0.131 0.826 3.933) 4.021 1.999 ( -1.698 2.378 -3.349) 4.444 2.041 ( -0.686 0.260 -3.507) 3.583 2.070 ( 0.957 -2.022 -4.866) 5.356 2.690 ( -0.747 6.366 16.069) 17.301 2.758 ( -0.899 3.510 7.879) 8.673 3.074 ( -6.074 -2.079 15.640) 16.907 3.139 ( -5.382 13.584 -2.372) 14.803 3.240 ( -0.429 -1.034 3.366) 3.547 3.405 ( 3.112 -3.983 -2.238) 5.528 3.758 ( -6.661 9.823 8.732) 14.735 4.003 ( -0.183 -3.813 -12.029) 12.620 4.194 ( 8.894 -0.533 -1.835) 9.097 4.286 ( 5.603 -8.374 -10.315) 14.419 4.424 ( 8.905 -2.650 -5.956) 11.036 4.543 ( 0.320 -21.495 -13.335) 25.297 4.954 ( -2.135 13.824 13.442) 19.400 5.045 ( -7.852 4.502 5.801) 10.750 5.189 ( 1.996 -0.984 11.489) 11.703 5.512 ( -6.316 4.529 -16.365) 18.117 5.626 ( -4.524 -2.160 6.417) 8.143 5.778 ( 11.021 -6.608 -7.349) 14.803 6.256 ( 0.104 3.134 -1.025) 3.299 6.294 ( -0.559 1.078 -4.655) 4.810 6.723 ( -2.924 4.074 5.123) 7.169 6.752 ( -1.741 2.520 2.116) 3.723 7.238 ( 2.428 -4.559 7.333) 8.970 7.307 ( 1.533 -2.871 0.176) 3.260 7.837 ( 1.873 -3.282 3.689) 5.281 7.889 ( 1.849 -3.386 -1.328) 4.080 8.445 ( -1.454 1.744 1.178) 2.558 8.513 ( 2.475 -2.940 -5.338) 6.577 9.163 ( -1.307 1.676 5.104) 5.529 9.213 ( 1.495 -1.661 0.269) 2.251 9.563 ( -6.101 1.673 0.763) 6.372 9.585 ( 3.994 4.936 0.905) 6.414 9.673 ( 0.329 -3.786 -1.935) 4.264 9.778 ( -0.716 0.764 -7.564) 7.636 10.101 ( -1.746 3.487 3.719) 5.389 10.173 ( 0.076 -2.150 -2.279) 3.134 10.588 ( -0.256 0.652 3.801) 3.865 10.679 ( 3.355 -4.875 -4.467) 7.415 11.286 ( 0.623 -0.607 12.183) 12.214 11.515 ( 0.989 -1.052 -10.897) 10.992 12.586 ( -8.293 11.057 3.658) 14.298 12.678 ( -4.795 5.434 -3.959) 8.258 12.837 ( 0.827 1.255 -2.511) 2.926 12.885 ( 2.862 -0.409 -6.011) 6.670 13.249 ( 2.540 -5.656 1.309) 6.337 13.379 ( 2.009 -4.074 -11.677) 12.529 15.045 ( -1.845 3.019 4.605) 5.807 15.087 ( 0.098 0.026 0.554) 0.563 15.491 ( 0.029 0.084 7.959) 7.960 15.570 ( -0.589 1.333 0.133) 1.463 15.768 ( -0.540 -0.699 -0.169) 0.900 15.772 ( 0.860 -0.255 -0.443) 1.000 16.196 ( -0.752 1.259 4.269) 4.514 16.267 ( 2.015 -3.453 -2.735) 4.844 17.892 ( -0.213 0.203 0.759) 0.814 17.908 ( 0.645 -0.950 -0.782) 1.390 20.760 ( 0.182 -0.431 3.399) 3.431 20.836 ( -0.549 1.220 -4.127) 4.338 21.208 ( 0.308 -0.770 -0.391) 0.917 21.216 ( 0.308 -0.468 -1.143) 1.273 27.192 ( -0.183 -0.303 1.105) 1.160 27.211 ( 0.953 -1.148 0.389) 1.542 27.273 ( 0.374 -0.522 17.868) 17.880 27.611 ( -0.002 0.011 -0.057) 0.058 27.612 ( 0.018 -0.033 -0.125) 0.131 27.724 ( -0.461 0.767 -26.764) 26.779 29.040 ( 0.036 -0.197 -0.713) 0.740 29.046 ( 0.434 -0.627 -1.441) 1.630 29.144 ( -0.344 0.553 -0.977) 1.174 29.148 ( -0.185 0.320 -1.242) 1.296 29.791 ( -3.405 7.972 4.817) 9.917 29.849 ( -3.942 7.814 -0.453) 8.764 29.915 ( -1.818 -2.395 2.925) 4.194 29.931 ( 1.974 -0.906 4.592) 5.080 30.002 ( 1.337 -3.398 1.174) 3.836 30.081 ( 3.657 -5.204 -3.739) 7.378 32.083 ( 1.332 -2.309 32.008) 32.119 32.676 ( 1.124 -1.942 -27.406) 27.498 =================== 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 3/28800 10.0 240.740 240.740 274.114 0.000 -0.000 0.000 3/28800 20.0 27.526 27.526 35.500 0.000 0.000 0.000 3/28800 30.0 11.191 11.191 15.211 0.000 0.000 0.000 3/28800 40.0 6.960 6.960 9.578 0.000 0.000 -0.000 3/28800 50.0 5.206 5.206 7.141 0.000 0.000 -0.000 3/28800 60.0 4.269 4.269 5.818 0.000 0.000 -0.000 3/28800 70.0 3.679 3.679 4.984 0.000 0.000 -0.000 3/28800 80.0 3.265 3.265 4.401 0.000 0.000 -0.000 3/28800 90.0 2.952 2.952 3.963 0.000 0.000 -0.000 3/28800 100.0 2.704 2.704 3.618 0.000 0.000 -0.000 3/28800 110.0 2.501 2.501 3.337 0.000 0.000 -0.000 3/28800 120.0 2.330 2.330 3.101 0.000 0.000 -0.000 3/28800 130.0 2.183 2.183 2.901 0.000 0.000 -0.000 3/28800 140.0 2.056 2.056 2.727 0.000 0.000 -0.000 3/28800 150.0 1.943 1.943 2.576 0.000 0.000 -0.000 3/28800 160.0 1.843 1.843 2.442 0.000 0.000 -0.000 3/28800 170.0 1.753 1.753 2.324 0.000 0.000 -0.000 3/28800 180.0 1.672 1.672 2.217 0.000 0.000 -0.000 3/28800 190.0 1.599 1.599 2.122 0.000 0.000 -0.000 3/28800 200.0 1.532 1.532 2.036 0.000 0.000 -0.000 3/28800 210.0 1.470 1.470 1.958 0.000 0.000 -0.000 3/28800 220.0 1.413 1.413 1.887 0.000 0.000 -0.000 3/28800 230.0 1.361 1.361 1.822 0.000 0.000 -0.000 3/28800 240.0 1.312 1.312 1.763 0.000 0.000 -0.000 3/28800 250.0 1.267 1.267 1.708 0.000 0.000 -0.000 3/28800 260.0 1.225 1.225 1.657 0.000 0.000 -0.000 3/28800 270.0 1.185 1.185 1.610 0.000 0.000 -0.000 3/28800 280.0 1.148 1.148 1.567 0.000 0.000 -0.000 3/28800 290.0 1.114 1.114 1.526 0.000 0.000 -0.000 3/28800 300.0 1.081 1.081 1.488 0.000 0.000 -0.000 3/28800 310.0 1.051 1.051 1.452 0.000 0.000 -0.000 3/28800 320.0 1.022 1.022 1.418 0.000 0.000 -0.000 3/28800 330.0 0.994 0.994 1.386 0.000 0.000 -0.000 3/28800 340.0 0.968 0.968 1.356 0.000 0.000 -0.000 3/28800 350.0 0.944 0.944 1.327 0.000 0.000 -0.000 3/28800 360.0 0.920 0.920 1.300 0.000 0.000 -0.000 3/28800 370.0 0.898 0.898 1.274 0.000 0.000 -0.000 3/28800 380.0 0.877 0.877 1.249 0.000 0.000 -0.000 3/28800 390.0 0.856 0.856 1.225 0.000 0.000 -0.000 3/28800 400.0 0.837 0.837 1.202 0.000 0.000 -0.000 3/28800 410.0 0.819 0.819 1.180 0.000 0.000 -0.000 3/28800 420.0 0.801 0.801 1.159 0.000 0.000 -0.000 3/28800 430.0 0.784 0.784 1.139 0.000 0.000 -0.000 3/28800 440.0 0.768 0.768 1.120 0.000 0.000 -0.000 3/28800 450.0 0.752 0.752 1.101 0.000 0.000 -0.000 3/28800 460.0 0.737 0.737 1.083 0.000 0.000 -0.000 3/28800 470.0 0.723 0.723 1.065 0.000 0.000 -0.000 3/28800 480.0 0.709 0.709 1.048 0.000 0.000 -0.000 3/28800 490.0 0.696 0.696 1.031 0.000 0.000 -0.000 3/28800 500.0 0.683 0.683 1.016 0.000 0.000 -0.000 3/28800 510.0 0.671 0.671 1.000 0.000 0.000 -0.000 3/28800 520.0 0.659 0.659 0.985 0.000 0.000 -0.000 3/28800 530.0 0.647 0.647 0.970 0.000 0.000 -0.000 3/28800 540.0 0.636 0.636 0.956 0.000 0.000 -0.000 3/28800 550.0 0.625 0.625 0.942 0.000 0.000 -0.000 3/28800 560.0 0.615 0.615 0.929 0.000 0.000 -0.000 3/28800 570.0 0.605 0.605 0.916 0.000 0.000 -0.000 3/28800 580.0 0.595 0.595 0.903 0.000 0.000 -0.000 3/28800 590.0 0.586 0.586 0.891 0.000 0.000 -0.000 3/28800 600.0 0.577 0.577 0.879 0.000 0.000 -0.000 3/28800 610.0 0.568 0.568 0.867 0.000 0.000 -0.000 3/28800 620.0 0.559 0.559 0.856 0.000 0.000 -0.000 3/28800 630.0 0.551 0.551 0.845 0.000 0.000 -0.000 3/28800 640.0 0.543 0.543 0.834 0.000 0.000 -0.000 3/28800 650.0 0.535 0.535 0.823 0.000 0.000 -0.000 3/28800 660.0 0.527 0.527 0.813 0.000 0.000 -0.000 3/28800 670.0 0.520 0.520 0.803 0.000 0.000 -0.000 3/28800 680.0 0.513 0.513 0.793 0.000 0.000 -0.000 3/28800 690.0 0.506 0.506 0.783 0.000 0.000 -0.000 3/28800 700.0 0.499 0.499 0.774 0.000 0.000 -0.000 3/28800 710.0 0.492 0.492 0.764 0.000 0.000 -0.000 3/28800 720.0 0.486 0.486 0.755 0.000 0.000 -0.000 3/28800 730.0 0.479 0.479 0.747 0.000 0.000 -0.000 3/28800 740.0 0.473 0.473 0.738 0.000 0.000 -0.000 3/28800 750.0 0.467 0.467 0.729 0.000 0.000 -0.000 3/28800 760.0 0.461 0.461 0.721 0.000 0.000 -0.000 3/28800 770.0 0.456 0.456 0.713 0.000 0.000 -0.000 3/28800 780.0 0.450 0.450 0.705 0.000 0.000 -0.000 3/28800 790.0 0.445 0.445 0.697 0.000 0.000 -0.000 3/28800 800.0 0.439 0.439 0.690 0.000 0.000 -0.000 3/28800 810.0 0.434 0.434 0.682 0.000 0.000 -0.000 3/28800 820.0 0.429 0.429 0.675 0.000 0.000 -0.000 3/28800 830.0 0.424 0.424 0.668 0.000 0.000 -0.000 3/28800 840.0 0.419 0.419 0.661 0.000 0.000 -0.000 3/28800 850.0 0.414 0.414 0.654 0.000 0.000 -0.000 3/28800 860.0 0.410 0.410 0.647 0.000 0.000 -0.000 3/28800 870.0 0.405 0.405 0.641 0.000 0.000 -0.000 3/28800 880.0 0.401 0.401 0.634 0.000 0.000 -0.000 3/28800 890.0 0.396 0.396 0.628 0.000 0.000 -0.000 3/28800 900.0 0.392 0.392 0.622 0.000 0.000 -0.000 3/28800 910.0 0.388 0.388 0.616 0.000 0.000 -0.000 3/28800 920.0 0.384 0.384 0.610 0.000 0.000 -0.000 3/28800 930.0 0.380 0.380 0.604 0.000 0.000 -0.000 3/28800 940.0 0.376 0.376 0.598 0.000 0.000 -0.000 3/28800 950.0 0.372 0.372 0.592 0.000 0.000 -0.000 3/28800 960.0 0.369 0.369 0.587 0.000 0.000 -0.000 3/28800 970.0 0.365 0.365 0.581 0.000 0.000 -0.000 3/28800 980.0 0.361 0.361 0.576 0.000 0.000 -0.000 3/28800 990.0 0.358 0.358 0.571 0.000 0.000 -0.000 3/28800 1000.0 0.354 0.354 0.566 0.000 0.000 -0.000 3/28800 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:01:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|