----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:38:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.644122230000248 -5.390076840000000 0.000000000000000 b 4.644122230000248 5.390076840000000 0.000000000000000 c -3.916598436441908 0.000000000000000 15.204739158116030 Atomic positions (fractional): *1 Na 0.58363985860533 0.41636014139467 0.75000000000000 22.990 2 Na 0.41636014139467 0.58363985860533 0.25000000000000 22.990 *3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *5 Na 0.26781931475936 0.97691677351665 0.57456078128767 22.990 6 Na 0.02308322648335 0.73218068524064 0.92543921871233 22.990 7 Na 0.73218068524064 0.02308322648335 0.42543921871233 22.990 8 Na 0.97691677351665 0.26781931475936 0.07456078128767 22.990 *9 Na 0.50761297414169 0.94700489909874 0.85874047461061 22.990 10 Na 0.05299510090126 0.49238702585831 0.64125952538939 22.990 11 Na 0.49238702585831 0.05299510090126 0.14125952538938 22.990 12 Na 0.94700489909874 0.50761297414169 0.35874047461061 22.990 *13 Si 0.76323482742084 0.92318471082142 0.63958008695829 28.085 14 Si 0.07681528917858 0.23676517257916 0.86041991304171 28.085 15 Si 0.92318471082142 0.76323482742084 0.13958008695829 28.085 16 Si 0.23676517257916 0.07681528917858 0.36041991304171 28.085 *17 Se 0.03727469725119 0.96272530274881 0.75000000000000 78.960 18 Se 0.96272530274881 0.03727469725119 0.25000000000000 78.960 *19 Se 0.69292055301560 0.20343523361107 0.60432340902909 78.960 20 Se 0.79656476638893 0.30707944698440 0.89567659097091 78.960 21 Se 0.30707944698440 0.79656476638893 0.39567659097091 78.960 22 Se 0.20343523361107 0.69292055301560 0.10432340902909 78.960 *23 Se 0.87253452069385 0.74010458314409 0.53118598289338 78.960 24 Se 0.25989541685591 0.12746547930615 0.96881401710662 78.960 25 Se 0.12746547930615 0.25989541685591 0.46881401710662 78.960 26 Se 0.74010458314409 0.87253452069385 0.03118598289338 78.960 *27 Se 0.50493735800534 0.75343867392780 0.67886246944921 78.960 28 Se 0.24656132607220 0.49506264199466 0.82113753055079 78.960 29 Se 0.49506264199466 0.24656132607220 0.32113753055079 78.960 30 Se 0.75343867392780 0.50493735800534 0.17886246944921 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.288244460000497 0.000000000000000 0.000000000000000 b 0.000000000000000 10.780153680000000 0.000000000000000 c -3.916598436441908 0.000000000000000 15.204739158116030 Atomic positions (fractional): *1 Na 0.50000000000000 0.91636014139467 0.75000000000000 22.990 > 1 2 Na 0.50000000000000 0.08363985860533 0.25000000000000 22.990 > 2 *3 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 3 4 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 4 *5 Na 0.62236804413800 0.35454872937865 0.57456078128767 22.990 > 5 6 Na 0.37763195586200 0.35454872937865 0.92543921871233 22.990 > 6 7 Na 0.37763195586200 0.64545127062135 0.42543921871233 22.990 > 7 8 Na 0.62236804413800 0.64545127062135 0.07456078128767 22.990 > 8 *9 Na 0.72730893662022 0.21969596247853 0.85874047461061 22.990 > 9 10 Na 0.27269106337978 0.21969596247853 0.64125952538939 22.990 > 10 11 Na 0.27269106337978 0.78030403752147 0.14125952538938 22.990 > 11 12 Na 0.72730893662022 0.78030403752147 0.35874047461061 22.990 > 12 13 Na 0.00000000000000 0.41636014139467 0.75000000000000 22.990 > 1 14 Na 0.00000000000000 0.58363985860533 0.25000000000000 22.990 > 2 15 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 16 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 4 17 Na 0.12236804413800 0.85454872937865 0.57456078128767 22.990 > 5 18 Na 0.87763195586200 0.85454872937865 0.92543921871233 22.990 > 6 19 Na 0.87763195586200 0.14545127062135 0.42543921871233 22.990 > 7 20 Na 0.12236804413800 0.14545127062135 0.07456078128767 22.990 > 8 21 Na 0.22730893662022 0.71969596247853 0.85874047461061 22.990 > 9 22 Na 0.77269106337978 0.71969596247853 0.64125952538939 22.990 > 10 23 Na 0.77269106337978 0.28030403752147 0.14125952538938 22.990 > 11 24 Na 0.22730893662022 0.28030403752147 0.35874047461061 22.990 > 12 *25 Si 0.84320976912113 0.07997494170029 0.63958008695829 28.085 > 13 26 Si 0.15679023087887 0.07997494170029 0.86041991304171 28.085 > 14 27 Si 0.84320976912113 0.92002505829971 0.13958008695829 28.085 > 15 28 Si 0.15679023087887 0.92002505829971 0.36041991304171 28.085 > 16 29 Si 0.34320976912113 0.57997494170029 0.63958008695829 28.085 > 13 30 Si 0.65679023087887 0.57997494170029 0.86041991304171 28.085 > 14 31 Si 0.34320976912113 0.42002505829971 0.13958008695829 28.085 > 15 32 Si 0.65679023087887 0.42002505829971 0.36041991304171 28.085 > 16 *33 Se 0.50000000000000 0.46272530274881 0.75000000000000 78.960 > 17 34 Se 0.50000000000000 0.53727469725119 0.25000000000000 78.960 > 18 *35 Se 0.44817789331333 0.75525734029773 0.60432340902909 78.960 > 19 36 Se 0.55182210668667 0.75525734029773 0.89567659097091 78.960 > 20 37 Se 0.55182210668667 0.24474265970227 0.39567659097091 78.960 > 21 38 Se 0.44817789331333 0.24474265970227 0.10432340902909 78.960 > 22 *39 Se 0.80631955191897 0.93378503122512 0.53118598289338 78.960 > 23 40 Se 0.19368044808103 0.93378503122512 0.96881401710662 78.960 > 24 41 Se 0.19368044808103 0.06621496877488 0.46881401710662 78.960 > 25 42 Se 0.80631955191897 0.06621496877488 0.03118598289338 78.960 > 26 *43 Se 0.62918801596657 0.12425065796123 0.67886246944921 78.960 > 27 44 Se 0.37081198403343 0.12425065796123 0.82113753055079 78.960 > 28 45 Se 0.37081198403343 0.87574934203877 0.32113753055079 78.960 > 29 46 Se 0.62918801596657 0.87574934203877 0.17886246944921 78.960 > 30 47 Se 0.00000000000000 0.96272530274881 0.75000000000000 78.960 > 17 48 Se 0.00000000000000 0.03727469725119 0.25000000000000 78.960 > 18 49 Se 0.94817789331333 0.25525734029773 0.60432340902909 78.960 > 19 50 Se 0.05182210668667 0.25525734029773 0.89567659097091 78.960 > 20 51 Se 0.05182210668667 0.74474265970227 0.39567659097091 78.960 > 21 52 Se 0.94817789331333 0.74474265970227 0.10432340902909 78.960 > 22 53 Se 0.30631955191897 0.43378503122512 0.53118598289338 78.960 > 23 54 Se 0.69368044808103 0.43378503122512 0.96881401710662 78.960 > 24 55 Se 0.69368044808103 0.56621496877488 0.46881401710662 78.960 > 25 56 Se 0.30631955191897 0.56621496877488 0.03118598289338 78.960 > 26 57 Se 0.12918801596657 0.62425065796123 0.67886246944921 78.960 > 27 58 Se 0.87081198403343 0.62425065796123 0.82113753055079 78.960 > 28 59 Se 0.87081198403343 0.37574934203877 0.32113753055079 78.960 > 29 60 Se 0.12918801596657 0.37574934203877 0.17886246944921 78.960 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.576488920000994 0.000000000000000 0.000000000000000 b 0.000000000000000 10.780153680000000 0.000000000000000 c -3.916598436441908 0.000000000000000 15.204739158116030 Atomic positions (fractional): *1 Na 0.25000000000000 0.91636014139467 0.75000000000000 22.990 > 1 2 Na 0.75000000000000 0.91636014139467 0.75000000000000 22.990 > 1 3 Na 0.25000000000000 0.08363985860533 0.25000000000000 22.990 > 2 4 Na 0.75000000000000 0.08363985860533 0.25000000000000 22.990 > 2 *5 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 3 6 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 3 7 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 4 8 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 4 *9 Na 0.31118402206900 0.35454872937865 0.57456078128767 22.990 > 5 10 Na 0.81118402206900 0.35454872937865 0.57456078128767 22.990 > 5 11 Na 0.18881597793100 0.35454872937865 0.92543921871233 22.990 > 6 12 Na 0.68881597793100 0.35454872937865 0.92543921871233 22.990 > 6 13 Na 0.18881597793100 0.64545127062135 0.42543921871233 22.990 > 7 14 Na 0.68881597793100 0.64545127062135 0.42543921871233 22.990 > 7 15 Na 0.31118402206900 0.64545127062135 0.07456078128767 22.990 > 8 16 Na 0.81118402206900 0.64545127062135 0.07456078128767 22.990 > 8 *17 Na 0.36365446831011 0.21969596247853 0.85874047461061 22.990 > 9 18 Na 0.86365446831011 0.21969596247853 0.85874047461061 22.990 > 9 19 Na 0.13634553168989 0.21969596247853 0.64125952538939 22.990 > 10 20 Na 0.63634553168989 0.21969596247853 0.64125952538939 22.990 > 10 21 Na 0.13634553168989 0.78030403752147 0.14125952538938 22.990 > 11 22 Na 0.63634553168989 0.78030403752147 0.14125952538938 22.990 > 11 23 Na 0.36365446831011 0.78030403752147 0.35874047461061 22.990 > 12 24 Na 0.86365446831011 0.78030403752147 0.35874047461061 22.990 > 12 25 Na 0.00000000000000 0.41636014139467 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.41636014139467 0.75000000000000 22.990 > 1 27 Na 0.00000000000000 0.58363985860533 0.25000000000000 22.990 > 2 28 Na 0.50000000000000 0.58363985860533 0.25000000000000 22.990 > 2 29 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 30 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 31 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 4 32 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 4 33 Na 0.06118402206900 0.85454872937865 0.57456078128767 22.990 > 5 34 Na 0.56118402206900 0.85454872937865 0.57456078128767 22.990 > 5 35 Na 0.43881597793100 0.85454872937865 0.92543921871233 22.990 > 6 36 Na 0.93881597793100 0.85454872937865 0.92543921871233 22.990 > 6 37 Na 0.43881597793100 0.14545127062135 0.42543921871233 22.990 > 7 38 Na 0.93881597793100 0.14545127062135 0.42543921871233 22.990 > 7 39 Na 0.06118402206900 0.14545127062135 0.07456078128767 22.990 > 8 40 Na 0.56118402206900 0.14545127062135 0.07456078128767 22.990 > 8 41 Na 0.11365446831011 0.71969596247853 0.85874047461061 22.990 > 9 42 Na 0.61365446831011 0.71969596247853 0.85874047461061 22.990 > 9 43 Na 0.38634553168989 0.71969596247853 0.64125952538939 22.990 > 10 44 Na 0.88634553168989 0.71969596247853 0.64125952538939 22.990 > 10 45 Na 0.38634553168989 0.28030403752147 0.14125952538938 22.990 > 11 46 Na 0.88634553168989 0.28030403752147 0.14125952538938 22.990 > 11 47 Na 0.11365446831011 0.28030403752147 0.35874047461061 22.990 > 12 48 Na 0.61365446831011 0.28030403752147 0.35874047461061 22.990 > 12 *49 Si 0.42160488456057 0.07997494170029 0.63958008695829 28.085 > 13 50 Si 0.92160488456057 0.07997494170029 0.63958008695829 28.085 > 13 51 Si 0.07839511543943 0.07997494170029 0.86041991304171 28.085 > 14 52 Si 0.57839511543943 0.07997494170029 0.86041991304171 28.085 > 14 53 Si 0.42160488456057 0.92002505829971 0.13958008695829 28.085 > 15 54 Si 0.92160488456057 0.92002505829971 0.13958008695829 28.085 > 15 55 Si 0.07839511543943 0.92002505829971 0.36041991304171 28.085 > 16 56 Si 0.57839511543943 0.92002505829971 0.36041991304171 28.085 > 16 57 Si 0.17160488456057 0.57997494170029 0.63958008695829 28.085 > 13 58 Si 0.67160488456057 0.57997494170029 0.63958008695829 28.085 > 13 59 Si 0.32839511543943 0.57997494170029 0.86041991304171 28.085 > 14 60 Si 0.82839511543943 0.57997494170029 0.86041991304171 28.085 > 14 61 Si 0.17160488456057 0.42002505829971 0.13958008695829 28.085 > 15 62 Si 0.67160488456057 0.42002505829971 0.13958008695829 28.085 > 15 63 Si 0.32839511543943 0.42002505829971 0.36041991304171 28.085 > 16 64 Si 0.82839511543943 0.42002505829971 0.36041991304171 28.085 > 16 *65 Se 0.25000000000000 0.46272530274881 0.75000000000000 78.960 > 17 66 Se 0.75000000000000 0.46272530274881 0.75000000000000 78.960 > 17 67 Se 0.25000000000000 0.53727469725119 0.25000000000000 78.960 > 18 68 Se 0.75000000000000 0.53727469725119 0.25000000000000 78.960 > 18 *69 Se 0.22408894665667 0.75525734029773 0.60432340902909 78.960 > 19 70 Se 0.72408894665667 0.75525734029773 0.60432340902909 78.960 > 19 71 Se 0.27591105334333 0.75525734029773 0.89567659097091 78.960 > 20 72 Se 0.77591105334333 0.75525734029773 0.89567659097091 78.960 > 20 73 Se 0.27591105334333 0.24474265970227 0.39567659097091 78.960 > 21 74 Se 0.77591105334333 0.24474265970227 0.39567659097091 78.960 > 21 75 Se 0.22408894665667 0.24474265970227 0.10432340902909 78.960 > 22 76 Se 0.72408894665667 0.24474265970227 0.10432340902909 78.960 > 22 *77 Se 0.40315977595948 0.93378503122512 0.53118598289338 78.960 > 23 78 Se 0.90315977595948 0.93378503122512 0.53118598289338 78.960 > 23 79 Se 0.09684022404052 0.93378503122512 0.96881401710662 78.960 > 24 80 Se 0.59684022404052 0.93378503122512 0.96881401710662 78.960 > 24 81 Se 0.09684022404052 0.06621496877488 0.46881401710662 78.960 > 25 82 Se 0.59684022404052 0.06621496877488 0.46881401710662 78.960 > 25 83 Se 0.40315977595948 0.06621496877488 0.03118598289338 78.960 > 26 84 Se 0.90315977595948 0.06621496877488 0.03118598289338 78.960 > 26 *85 Se 0.31459400798329 0.12425065796123 0.67886246944921 78.960 > 27 86 Se 0.81459400798329 0.12425065796123 0.67886246944921 78.960 > 27 87 Se 0.18540599201671 0.12425065796123 0.82113753055079 78.960 > 28 88 Se 0.68540599201671 0.12425065796123 0.82113753055079 78.960 > 28 89 Se 0.18540599201671 0.87574934203877 0.32113753055079 78.960 > 29 90 Se 0.68540599201671 0.87574934203877 0.32113753055079 78.960 > 29 91 Se 0.31459400798329 0.87574934203877 0.17886246944921 78.960 > 30 92 Se 0.81459400798329 0.87574934203877 0.17886246944921 78.960 > 30 93 Se 0.00000000000000 0.96272530274881 0.75000000000000 78.960 > 17 94 Se 0.50000000000000 0.96272530274881 0.75000000000000 78.960 > 17 95 Se 0.00000000000000 0.03727469725119 0.25000000000000 78.960 > 18 96 Se 0.50000000000000 0.03727469725119 0.25000000000000 78.960 > 18 97 Se 0.47408894665667 0.25525734029773 0.60432340902909 78.960 > 19 98 Se 0.97408894665667 0.25525734029773 0.60432340902909 78.960 > 19 99 Se 0.02591105334333 0.25525734029773 0.89567659097091 78.960 > 20 100 Se 0.52591105334333 0.25525734029773 0.89567659097091 78.960 > 20 101 Se 0.02591105334333 0.74474265970227 0.39567659097091 78.960 > 21 102 Se 0.52591105334333 0.74474265970227 0.39567659097091 78.960 > 21 103 Se 0.47408894665667 0.74474265970227 0.10432340902909 78.960 > 22 104 Se 0.97408894665667 0.74474265970227 0.10432340902909 78.960 > 22 105 Se 0.15315977595948 0.43378503122512 0.53118598289338 78.960 > 23 106 Se 0.65315977595948 0.43378503122512 0.53118598289338 78.960 > 23 107 Se 0.34684022404052 0.43378503122512 0.96881401710662 78.960 > 24 108 Se 0.84684022404052 0.43378503122512 0.96881401710662 78.960 > 24 109 Se 0.34684022404052 0.56621496877488 0.46881401710662 78.960 > 25 110 Se 0.84684022404052 0.56621496877488 0.46881401710662 78.960 > 25 111 Se 0.15315977595948 0.56621496877488 0.03118598289338 78.960 > 26 112 Se 0.65315977595948 0.56621496877488 0.03118598289338 78.960 > 26 113 Se 0.06459400798329 0.62425065796123 0.67886246944921 78.960 > 27 114 Se 0.56459400798329 0.62425065796123 0.67886246944921 78.960 > 27 115 Se 0.43540599201671 0.62425065796123 0.82113753055079 78.960 > 28 116 Se 0.93540599201671 0.62425065796123 0.82113753055079 78.960 > 28 117 Se 0.43540599201671 0.37574934203877 0.32113753055079 78.960 > 29 118 Se 0.93540599201671 0.37574934203877 0.32113753055079 78.960 > 29 119 Se 0.06459400798329 0.37574934203877 0.17886246944921 78.960 > 30 120 Se 0.56459400798329 0.37574934203877 0.17886246944921 78.960 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8221134 0.0000000 -0.0175051 0.0000000 4.5886096 0.0000000 -0.0175057 0.0000000 4.8232648 -------------------------- Born effective charges -------------------------- 1 Na 0.9682778 0.0000000 -0.1017716 0.0000000 1.2689466 0.0000000 -0.0781033 0.0000000 1.0384167 2 Na 0.9682778 0.0000000 -0.1017716 0.0000000 1.2689466 0.0000000 -0.0781033 0.0000000 1.0384167 3 Na 1.1205458 0.2732987 0.2331484 0.3046861 1.2301986 -0.2151138 0.3351634 -0.1767593 1.1508063 4 Na 1.1205458 -0.2732987 0.2331484 -0.3046861 1.2301986 0.2151138 0.3351634 0.1767593 1.1508063 5 Na 1.0510950 -0.2394101 -0.0686999 -0.3638552 1.0415574 -0.2034458 -0.2090414 -0.1521962 1.1689097 6 Na 1.0510950 0.2394101 -0.0686999 0.3638552 1.0415574 0.2034458 -0.2090414 0.1521962 1.1689097 7 Na 1.0510950 -0.2394101 -0.0686999 -0.3638552 1.0415574 -0.2034458 -0.2090414 -0.1521962 1.1689097 8 Na 1.0510950 0.2394101 -0.0686999 0.3638552 1.0415574 0.2034458 -0.2090414 0.1521962 1.1689097 9 Na 1.3536859 -0.0653804 -0.0030453 -0.1749807 1.2260455 -0.0120301 0.0665451 -0.1813233 1.2886541 10 Na 1.3536859 0.0653804 -0.0030453 0.1749807 1.2260455 0.0120301 0.0665451 0.1813233 1.2886541 11 Na 1.3536859 -0.0653804 -0.0030453 -0.1749807 1.2260455 -0.0120301 0.0665451 -0.1813233 1.2886541 12 Na 1.3536859 0.0653804 -0.0030453 0.1749807 1.2260455 0.0120301 0.0665451 0.1813233 1.2886541 13 Si 2.5918045 -0.2972412 0.0987931 0.0059671 2.2940206 0.1996692 0.0014933 -0.3725732 2.3676043 14 Si 2.5918045 0.2972412 0.0987931 -0.0059671 2.2940206 -0.1996692 0.0014933 0.3725732 2.3676043 15 Si 2.5918045 0.2972412 0.0987931 -0.0059671 2.2940206 -0.1996692 0.0014933 0.3725732 2.3676043 16 Si 2.5918045 -0.2972412 0.0987931 0.0059671 2.2940206 0.1996692 0.0014933 -0.3725732 2.3676043 17 Se -1.4117995 0.0000000 -0.7477270 0.0000000 -1.3140465 0.0000000 -0.6598975 0.0000000 -1.8074300 18 Se -1.4117995 0.0000000 -0.7477270 0.0000000 -1.3140465 0.0000000 -0.6598975 0.0000000 -1.8074300 19 Se -1.5340613 -0.4490675 0.0996677 -0.4305095 -2.0279873 0.2634863 0.2205656 0.4081749 -1.3599342 20 Se -1.5340613 0.4490675 0.0996677 0.4305095 -2.0279873 -0.2634863 0.2205656 -0.4081749 -1.3599342 21 Se -1.5340613 -0.4490675 0.0996677 -0.4305095 -2.0279873 0.2634863 0.2205656 0.4081749 -1.3599342 22 Se -1.5340613 0.4490675 0.0996677 0.4305095 -2.0279873 -0.2634863 0.2205656 -0.4081749 -1.3599342 23 Se -1.2771868 -0.0035116 -0.1389728 0.0178900 -1.7909119 -0.5283067 -0.0211557 -0.5766054 -2.2434526 24 Se -1.2771868 0.0035116 -0.1389728 -0.0178900 -1.7909119 0.5283067 -0.0211557 0.5766054 -2.2434526 25 Se -1.2771868 -0.0035116 -0.1389728 0.0178900 -1.7909119 -0.5283067 -0.0211557 -0.5766054 -2.2434526 26 Se -1.2771868 0.0035116 -0.1389728 -0.0178900 -1.7909119 0.5283067 -0.0211557 0.5766054 -2.2434526 27 Se -2.5238493 0.2728237 0.3204324 0.1882070 -1.3352737 -0.0616883 0.1430118 -0.0202467 -1.4126779 28 Se -2.5238493 -0.2728237 0.3204324 -0.1882070 -1.3352737 0.0616883 0.1430118 0.0202467 -1.4126779 29 Se -2.5238493 0.2728237 0.3204324 0.1882070 -1.3352737 -0.0616883 0.1430118 -0.0202467 -1.4126779 30 Se -2.5238493 -0.2728237 0.3204324 -0.1882070 -1.3352737 0.0616883 0.1430118 0.0202467 -1.4126779 ---------------------------------------------------------------------------- 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: 19494/19494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4198 Number of blocks in projector: 4198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 910 Use submatrix version of eigh solver. (1) Block: 500 / 910 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 910 / 910 (1) 399 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 380 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 380 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4198, 4126), data: False |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (894, 880), data: False |-- (894, 14), data: (894, 28) @ (28, 14) |-- (394, 380), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (894, 880), data: False |-- (894, 14), data: (894, 28) @ (28, 14) |-- (394, 380), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (910, 893), data: False |-- (910, 11), data: (910, 28) @ (28, 11) |-- (410, 399), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 237), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 960 - Time: 1.742 Solver_block: 200 / 960 - Time: 1.651 Solver_block: 300 / 960 - Time: 1.687 Solver_block: 400 / 960 - Time: 1.718 Solver_block: 500 / 960 - Time: 1.677 Solver_block: 600 / 960 - Time: 1.653 Solver_block: 700 / 960 - Time: 1.661 Solver_block: 800 / 960 - Time: 1.667 Solver_block: 900 / 960 - Time: 1.664 Solver_block: 960 / 960 - Time: 1.124 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.517 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 19494/19494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4198 Number of blocks in projector: 4198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 910 Use submatrix version of eigh solver. (1) Block: 500 / 910 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 910 / 910 (1) 399 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 380 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 380 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4198, 4126), data: False |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (894, 880), data: False |-- (894, 14), data: (894, 28) @ (28, 14) |-- (394, 380), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (894, 880), data: False |-- (894, 14), data: (894, 28) @ (28, 14) |-- (394, 380), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (910, 893), data: False |-- (910, 11), data: (910, 28) @ (28, 11) |-- (410, 399), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 237), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:39:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:39:40]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.644122230000248 -5.390076840000000 0.000000000000000 b 4.644122230000248 5.390076840000000 0.000000000000000 c -3.916598436441908 0.000000000000000 15.204739158116030 Atomic positions (fractional): 1 Na 0.58363985860533 0.41636014139467 0.75000000000000 22.990 2 Na 0.41636014139467 0.58363985860533 0.25000000000000 22.990 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 5 Na 0.26781931475936 0.97691677351665 0.57456078128767 22.990 6 Na 0.02308322648335 0.73218068524064 0.92543921871233 22.990 7 Na 0.73218068524064 0.02308322648335 0.42543921871233 22.990 8 Na 0.97691677351665 0.26781931475936 0.07456078128767 22.990 9 Na 0.50761297414169 0.94700489909874 0.85874047461061 22.990 10 Na 0.05299510090126 0.49238702585831 0.64125952538939 22.990 11 Na 0.49238702585831 0.05299510090126 0.14125952538938 22.990 12 Na 0.94700489909874 0.50761297414169 0.35874047461061 22.990 13 Si 0.76323482742084 0.92318471082142 0.63958008695829 28.085 14 Si 0.07681528917858 0.23676517257916 0.86041991304171 28.085 15 Si 0.92318471082142 0.76323482742084 0.13958008695829 28.085 16 Si 0.23676517257916 0.07681528917858 0.36041991304171 28.085 17 Se 0.03727469725119 0.96272530274881 0.75000000000000 78.960 18 Se 0.96272530274881 0.03727469725119 0.25000000000000 78.960 19 Se 0.69292055301560 0.20343523361107 0.60432340902909 78.960 20 Se 0.79656476638893 0.30707944698440 0.89567659097091 78.960 21 Se 0.30707944698440 0.79656476638893 0.39567659097091 78.960 22 Se 0.20343523361107 0.69292055301560 0.10432340902909 78.960 23 Se 0.87253452069385 0.74010458314409 0.53118598289338 78.960 24 Se 0.25989541685591 0.12746547930615 0.96881401710662 78.960 25 Se 0.12746547930615 0.25989541685591 0.46881401710662 78.960 26 Se 0.74010458314409 0.87253452069385 0.03118598289338 78.960 27 Se 0.50493735800534 0.75343867392780 0.67886246944921 78.960 28 Se 0.24656132607220 0.49506264199466 0.82113753055079 78.960 29 Se 0.49506264199466 0.24656132607220 0.32113753055079 78.960 30 Se 0.75343867392780 0.50493735800534 0.17886246944921 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.576488920000994 0.000000000000000 0.000000000000000 b 0.000000000000000 10.780153680000000 0.000000000000000 c -3.916598436441908 0.000000000000000 15.204739158116030 Atomic positions (fractional): 1 Na 0.25000000000000 0.91636014139467 0.75000000000000 22.990 > 1 2 Na 0.75000000000000 0.91636014139467 0.75000000000000 22.990 > 1 3 Na 0.25000000000000 0.08363985860533 0.25000000000000 22.990 > 3 4 Na 0.75000000000000 0.08363985860533 0.25000000000000 22.990 > 3 5 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 5 6 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 5 7 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 7 8 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 7 9 Na 0.31118402206900 0.35454872937865 0.57456078128767 22.990 > 9 10 Na 0.81118402206900 0.35454872937865 0.57456078128767 22.990 > 9 11 Na 0.18881597793100 0.35454872937865 0.92543921871233 22.990 > 11 12 Na 0.68881597793100 0.35454872937865 0.92543921871233 22.990 > 11 13 Na 0.18881597793100 0.64545127062135 0.42543921871233 22.990 > 13 14 Na 0.68881597793100 0.64545127062135 0.42543921871233 22.990 > 13 15 Na 0.31118402206900 0.64545127062135 0.07456078128767 22.990 > 15 16 Na 0.81118402206900 0.64545127062135 0.07456078128767 22.990 > 15 17 Na 0.36365446831011 0.21969596247853 0.85874047461061 22.990 > 17 18 Na 0.86365446831011 0.21969596247853 0.85874047461061 22.990 > 17 19 Na 0.13634553168989 0.21969596247853 0.64125952538939 22.990 > 19 20 Na 0.63634553168989 0.21969596247853 0.64125952538939 22.990 > 19 21 Na 0.13634553168989 0.78030403752147 0.14125952538938 22.990 > 21 22 Na 0.63634553168989 0.78030403752147 0.14125952538938 22.990 > 21 23 Na 0.36365446831011 0.78030403752147 0.35874047461061 22.990 > 23 24 Na 0.86365446831011 0.78030403752147 0.35874047461061 22.990 > 23 25 Na 0.00000000000000 0.41636014139467 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.41636014139467 0.75000000000000 22.990 > 1 27 Na 0.00000000000000 0.58363985860533 0.25000000000000 22.990 > 3 28 Na 0.50000000000000 0.58363985860533 0.25000000000000 22.990 > 3 29 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 5 30 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 31 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 32 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 7 33 Na 0.06118402206900 0.85454872937865 0.57456078128767 22.990 > 9 34 Na 0.56118402206900 0.85454872937865 0.57456078128767 22.990 > 9 35 Na 0.43881597793100 0.85454872937865 0.92543921871233 22.990 > 11 36 Na 0.93881597793100 0.85454872937865 0.92543921871233 22.990 > 11 37 Na 0.43881597793100 0.14545127062135 0.42543921871233 22.990 > 13 38 Na 0.93881597793100 0.14545127062135 0.42543921871233 22.990 > 13 39 Na 0.06118402206900 0.14545127062135 0.07456078128767 22.990 > 15 40 Na 0.56118402206900 0.14545127062135 0.07456078128767 22.990 > 15 41 Na 0.11365446831011 0.71969596247853 0.85874047461061 22.990 > 17 42 Na 0.61365446831011 0.71969596247853 0.85874047461061 22.990 > 17 43 Na 0.38634553168989 0.71969596247853 0.64125952538939 22.990 > 19 44 Na 0.88634553168989 0.71969596247853 0.64125952538939 22.990 > 19 45 Na 0.38634553168989 0.28030403752147 0.14125952538938 22.990 > 21 46 Na 0.88634553168989 0.28030403752147 0.14125952538938 22.990 > 21 47 Na 0.11365446831011 0.28030403752147 0.35874047461061 22.990 > 23 48 Na 0.61365446831011 0.28030403752147 0.35874047461061 22.990 > 23 49 Si 0.42160488456057 0.07997494170029 0.63958008695829 28.085 > 49 50 Si 0.92160488456057 0.07997494170029 0.63958008695829 28.085 > 49 51 Si 0.07839511543943 0.07997494170029 0.86041991304171 28.085 > 51 52 Si 0.57839511543943 0.07997494170029 0.86041991304171 28.085 > 51 53 Si 0.42160488456057 0.92002505829971 0.13958008695829 28.085 > 53 54 Si 0.92160488456057 0.92002505829971 0.13958008695829 28.085 > 53 55 Si 0.07839511543943 0.92002505829971 0.36041991304171 28.085 > 55 56 Si 0.57839511543943 0.92002505829971 0.36041991304171 28.085 > 55 57 Si 0.17160488456057 0.57997494170029 0.63958008695829 28.085 > 49 58 Si 0.67160488456057 0.57997494170029 0.63958008695829 28.085 > 49 59 Si 0.32839511543943 0.57997494170029 0.86041991304171 28.085 > 51 60 Si 0.82839511543943 0.57997494170029 0.86041991304171 28.085 > 51 61 Si 0.17160488456057 0.42002505829971 0.13958008695829 28.085 > 53 62 Si 0.67160488456057 0.42002505829971 0.13958008695829 28.085 > 53 63 Si 0.32839511543943 0.42002505829971 0.36041991304171 28.085 > 55 64 Si 0.82839511543943 0.42002505829971 0.36041991304171 28.085 > 55 65 Se 0.25000000000000 0.46272530274881 0.75000000000000 78.960 > 65 66 Se 0.75000000000000 0.46272530274881 0.75000000000000 78.960 > 65 67 Se 0.25000000000000 0.53727469725119 0.25000000000000 78.960 > 67 68 Se 0.75000000000000 0.53727469725119 0.25000000000000 78.960 > 67 69 Se 0.22408894665667 0.75525734029773 0.60432340902909 78.960 > 69 70 Se 0.72408894665667 0.75525734029773 0.60432340902909 78.960 > 69 71 Se 0.27591105334333 0.75525734029773 0.89567659097091 78.960 > 71 72 Se 0.77591105334333 0.75525734029773 0.89567659097091 78.960 > 71 73 Se 0.27591105334333 0.24474265970227 0.39567659097091 78.960 > 73 74 Se 0.77591105334333 0.24474265970227 0.39567659097091 78.960 > 73 75 Se 0.22408894665667 0.24474265970227 0.10432340902909 78.960 > 75 76 Se 0.72408894665667 0.24474265970227 0.10432340902909 78.960 > 75 77 Se 0.40315977595948 0.93378503122512 0.53118598289338 78.960 > 77 78 Se 0.90315977595948 0.93378503122512 0.53118598289338 78.960 > 77 79 Se 0.09684022404052 0.93378503122512 0.96881401710662 78.960 > 79 80 Se 0.59684022404052 0.93378503122512 0.96881401710662 78.960 > 79 81 Se 0.09684022404052 0.06621496877488 0.46881401710662 78.960 > 81 82 Se 0.59684022404052 0.06621496877488 0.46881401710662 78.960 > 81 83 Se 0.40315977595948 0.06621496877488 0.03118598289338 78.960 > 83 84 Se 0.90315977595948 0.06621496877488 0.03118598289338 78.960 > 83 85 Se 0.31459400798329 0.12425065796123 0.67886246944921 78.960 > 85 86 Se 0.81459400798329 0.12425065796123 0.67886246944921 78.960 > 85 87 Se 0.18540599201671 0.12425065796123 0.82113753055079 78.960 > 87 88 Se 0.68540599201671 0.12425065796123 0.82113753055079 78.960 > 87 89 Se 0.18540599201671 0.87574934203877 0.32113753055079 78.960 > 89 90 Se 0.68540599201671 0.87574934203877 0.32113753055079 78.960 > 89 91 Se 0.31459400798329 0.87574934203877 0.17886246944921 78.960 > 91 92 Se 0.81459400798329 0.87574934203877 0.17886246944921 78.960 > 91 93 Se 0.00000000000000 0.96272530274881 0.75000000000000 78.960 > 65 94 Se 0.50000000000000 0.96272530274881 0.75000000000000 78.960 > 65 95 Se 0.00000000000000 0.03727469725119 0.25000000000000 78.960 > 67 96 Se 0.50000000000000 0.03727469725119 0.25000000000000 78.960 > 67 97 Se 0.47408894665667 0.25525734029773 0.60432340902909 78.960 > 69 98 Se 0.97408894665667 0.25525734029773 0.60432340902909 78.960 > 69 99 Se 0.02591105334333 0.25525734029773 0.89567659097091 78.960 > 71 100 Se 0.52591105334333 0.25525734029773 0.89567659097091 78.960 > 71 101 Se 0.02591105334333 0.74474265970227 0.39567659097091 78.960 > 73 102 Se 0.52591105334333 0.74474265970227 0.39567659097091 78.960 > 73 103 Se 0.47408894665667 0.74474265970227 0.10432340902909 78.960 > 75 104 Se 0.97408894665667 0.74474265970227 0.10432340902909 78.960 > 75 105 Se 0.15315977595948 0.43378503122512 0.53118598289338 78.960 > 77 106 Se 0.65315977595948 0.43378503122512 0.53118598289338 78.960 > 77 107 Se 0.34684022404052 0.43378503122512 0.96881401710662 78.960 > 79 108 Se 0.84684022404052 0.43378503122512 0.96881401710662 78.960 > 79 109 Se 0.34684022404052 0.56621496877488 0.46881401710662 78.960 > 81 110 Se 0.84684022404052 0.56621496877488 0.46881401710662 78.960 > 81 111 Se 0.15315977595948 0.56621496877488 0.03118598289338 78.960 > 83 112 Se 0.65315977595948 0.56621496877488 0.03118598289338 78.960 > 83 113 Se 0.06459400798329 0.62425065796123 0.67886246944921 78.960 > 85 114 Se 0.56459400798329 0.62425065796123 0.67886246944921 78.960 > 85 115 Se 0.43540599201671 0.62425065796123 0.82113753055079 78.960 > 87 116 Se 0.93540599201671 0.62425065796123 0.82113753055079 78.960 > 87 117 Se 0.43540599201671 0.37574934203877 0.32113753055079 78.960 > 89 118 Se 0.93540599201671 0.37574934203877 0.32113753055079 78.960 > 89 119 Se 0.06459400798329 0.37574934203877 0.17886246944921 78.960 > 91 120 Se 0.56459400798329 0.37574934203877 0.17886246944921 78.960 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8221134 0.0000000 -0.0175051 0.0000000 4.5886096 0.0000000 -0.0175057 0.0000000 4.8232648 -------------------------- Born effective charges -------------------------- 1 Na 0.9682778 0.0000000 -0.1017716 0.0000000 1.2689466 0.0000000 -0.0781033 0.0000000 1.0384167 2 Na 0.9682778 0.0000000 -0.1017716 0.0000000 1.2689466 0.0000000 -0.0781033 0.0000000 1.0384167 3 Na 1.1205458 0.2732987 0.2331484 0.3046861 1.2301986 -0.2151138 0.3351634 -0.1767593 1.1508063 4 Na 1.1205458 -0.2732987 0.2331484 -0.3046861 1.2301986 0.2151138 0.3351634 0.1767593 1.1508063 5 Na 1.0510950 -0.2394101 -0.0686999 -0.3638552 1.0415574 -0.2034458 -0.2090414 -0.1521962 1.1689097 6 Na 1.0510950 0.2394101 -0.0686999 0.3638552 1.0415574 0.2034458 -0.2090414 0.1521962 1.1689097 7 Na 1.0510950 -0.2394101 -0.0686999 -0.3638552 1.0415574 -0.2034458 -0.2090414 -0.1521962 1.1689097 8 Na 1.0510950 0.2394101 -0.0686999 0.3638552 1.0415574 0.2034458 -0.2090414 0.1521962 1.1689097 9 Na 1.3536859 -0.0653804 -0.0030453 -0.1749807 1.2260455 -0.0120301 0.0665451 -0.1813233 1.2886541 10 Na 1.3536859 0.0653804 -0.0030453 0.1749807 1.2260455 0.0120301 0.0665451 0.1813233 1.2886541 11 Na 1.3536859 -0.0653804 -0.0030453 -0.1749807 1.2260455 -0.0120301 0.0665451 -0.1813233 1.2886541 12 Na 1.3536859 0.0653804 -0.0030453 0.1749807 1.2260455 0.0120301 0.0665451 0.1813233 1.2886541 13 Si 2.5918045 -0.2972412 0.0987931 0.0059671 2.2940206 0.1996692 0.0014933 -0.3725732 2.3676043 14 Si 2.5918045 0.2972412 0.0987931 -0.0059671 2.2940206 -0.1996692 0.0014933 0.3725732 2.3676043 15 Si 2.5918045 0.2972412 0.0987931 -0.0059671 2.2940206 -0.1996692 0.0014933 0.3725732 2.3676043 16 Si 2.5918045 -0.2972412 0.0987931 0.0059671 2.2940206 0.1996692 0.0014933 -0.3725732 2.3676043 17 Se -1.4117995 0.0000000 -0.7477270 0.0000000 -1.3140465 0.0000000 -0.6598975 0.0000000 -1.8074300 18 Se -1.4117995 0.0000000 -0.7477270 0.0000000 -1.3140465 0.0000000 -0.6598975 0.0000000 -1.8074300 19 Se -1.5340613 -0.4490675 0.0996677 -0.4305095 -2.0279873 0.2634863 0.2205656 0.4081749 -1.3599342 20 Se -1.5340613 0.4490675 0.0996677 0.4305095 -2.0279873 -0.2634863 0.2205656 -0.4081749 -1.3599342 21 Se -1.5340613 -0.4490675 0.0996677 -0.4305095 -2.0279873 0.2634863 0.2205656 0.4081749 -1.3599342 22 Se -1.5340613 0.4490675 0.0996677 0.4305095 -2.0279873 -0.2634863 0.2205656 -0.4081749 -1.3599342 23 Se -1.2771868 -0.0035116 -0.1389728 0.0178900 -1.7909119 -0.5283067 -0.0211557 -0.5766054 -2.2434526 24 Se -1.2771868 0.0035116 -0.1389728 -0.0178900 -1.7909119 0.5283067 -0.0211557 0.5766054 -2.2434526 25 Se -1.2771868 -0.0035116 -0.1389728 0.0178900 -1.7909119 -0.5283067 -0.0211557 -0.5766054 -2.2434526 26 Se -1.2771868 0.0035116 -0.1389728 -0.0178900 -1.7909119 0.5283067 -0.0211557 0.5766054 -2.2434526 27 Se -2.5238493 0.2728237 0.3204324 0.1882070 -1.3352737 -0.0616883 0.1430118 -0.0202467 -1.4126779 28 Se -2.5238493 -0.2728237 0.3204324 -0.1882070 -1.3352737 0.0616883 0.1430118 0.0202467 -1.4126779 29 Se -2.5238493 0.2728237 0.3204324 0.1882070 -1.3352737 -0.0616883 0.1430118 -0.0202467 -1.4126779 30 Se -2.5238493 -0.2728237 0.3204324 -0.1882070 -1.3352737 0.0616883 0.1430118 0.0202467 -1.4126779 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:40:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:40:31]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.644122230000248 -5.390076840000000 0.000000000000000 b 4.644122230000248 5.390076840000000 0.000000000000000 c -3.916598436441908 0.000000000000000 15.204739158116030 Atomic positions (fractional): 1 Na 0.58363985860533 0.41636014139467 0.75000000000000 22.990 2 Na 0.41636014139467 0.58363985860533 0.25000000000000 22.990 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 5 Na 0.26781931475936 0.97691677351665 0.57456078128767 22.990 6 Na 0.02308322648335 0.73218068524064 0.92543921871233 22.990 7 Na 0.73218068524064 0.02308322648335 0.42543921871233 22.990 8 Na 0.97691677351665 0.26781931475936 0.07456078128767 22.990 9 Na 0.50761297414169 0.94700489909874 0.85874047461061 22.990 10 Na 0.05299510090126 0.49238702585831 0.64125952538939 22.990 11 Na 0.49238702585831 0.05299510090126 0.14125952538938 22.990 12 Na 0.94700489909874 0.50761297414169 0.35874047461061 22.990 13 Si 0.76323482742084 0.92318471082142 0.63958008695829 28.085 14 Si 0.07681528917858 0.23676517257916 0.86041991304171 28.085 15 Si 0.92318471082142 0.76323482742084 0.13958008695829 28.085 16 Si 0.23676517257916 0.07681528917858 0.36041991304171 28.085 17 Se 0.03727469725119 0.96272530274881 0.75000000000000 78.960 18 Se 0.96272530274881 0.03727469725119 0.25000000000000 78.960 19 Se 0.69292055301560 0.20343523361107 0.60432340902909 78.960 20 Se 0.79656476638893 0.30707944698440 0.89567659097091 78.960 21 Se 0.30707944698440 0.79656476638893 0.39567659097091 78.960 22 Se 0.20343523361107 0.69292055301560 0.10432340902909 78.960 23 Se 0.87253452069385 0.74010458314409 0.53118598289338 78.960 24 Se 0.25989541685591 0.12746547930615 0.96881401710662 78.960 25 Se 0.12746547930615 0.25989541685591 0.46881401710662 78.960 26 Se 0.74010458314409 0.87253452069385 0.03118598289338 78.960 27 Se 0.50493735800534 0.75343867392780 0.67886246944921 78.960 28 Se 0.24656132607220 0.49506264199466 0.82113753055079 78.960 29 Se 0.49506264199466 0.24656132607220 0.32113753055079 78.960 30 Se 0.75343867392780 0.50493735800534 0.17886246944921 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.576488920000994 0.000000000000000 0.000000000000000 b 0.000000000000000 10.780153680000000 0.000000000000000 c -3.916598436441908 0.000000000000000 15.204739158116030 Atomic positions (fractional): 1 Na 0.25000000000000 0.91636014139467 0.75000000000000 22.990 > 1 2 Na 0.75000000000000 0.91636014139467 0.75000000000000 22.990 > 1 3 Na 0.25000000000000 0.08363985860533 0.25000000000000 22.990 > 3 4 Na 0.75000000000000 0.08363985860533 0.25000000000000 22.990 > 3 5 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 5 6 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 5 7 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 7 8 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 7 9 Na 0.31118402206900 0.35454872937865 0.57456078128767 22.990 > 9 10 Na 0.81118402206900 0.35454872937865 0.57456078128767 22.990 > 9 11 Na 0.18881597793100 0.35454872937865 0.92543921871233 22.990 > 11 12 Na 0.68881597793100 0.35454872937865 0.92543921871233 22.990 > 11 13 Na 0.18881597793100 0.64545127062135 0.42543921871233 22.990 > 13 14 Na 0.68881597793100 0.64545127062135 0.42543921871233 22.990 > 13 15 Na 0.31118402206900 0.64545127062135 0.07456078128767 22.990 > 15 16 Na 0.81118402206900 0.64545127062135 0.07456078128767 22.990 > 15 17 Na 0.36365446831011 0.21969596247853 0.85874047461061 22.990 > 17 18 Na 0.86365446831011 0.21969596247853 0.85874047461061 22.990 > 17 19 Na 0.13634553168989 0.21969596247853 0.64125952538939 22.990 > 19 20 Na 0.63634553168989 0.21969596247853 0.64125952538939 22.990 > 19 21 Na 0.13634553168989 0.78030403752147 0.14125952538938 22.990 > 21 22 Na 0.63634553168989 0.78030403752147 0.14125952538938 22.990 > 21 23 Na 0.36365446831011 0.78030403752147 0.35874047461061 22.990 > 23 24 Na 0.86365446831011 0.78030403752147 0.35874047461061 22.990 > 23 25 Na 0.00000000000000 0.41636014139467 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.41636014139467 0.75000000000000 22.990 > 1 27 Na 0.00000000000000 0.58363985860533 0.25000000000000 22.990 > 3 28 Na 0.50000000000000 0.58363985860533 0.25000000000000 22.990 > 3 29 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 5 30 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 31 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 32 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 7 33 Na 0.06118402206900 0.85454872937865 0.57456078128767 22.990 > 9 34 Na 0.56118402206900 0.85454872937865 0.57456078128767 22.990 > 9 35 Na 0.43881597793100 0.85454872937865 0.92543921871233 22.990 > 11 36 Na 0.93881597793100 0.85454872937865 0.92543921871233 22.990 > 11 37 Na 0.43881597793100 0.14545127062135 0.42543921871233 22.990 > 13 38 Na 0.93881597793100 0.14545127062135 0.42543921871233 22.990 > 13 39 Na 0.06118402206900 0.14545127062135 0.07456078128767 22.990 > 15 40 Na 0.56118402206900 0.14545127062135 0.07456078128767 22.990 > 15 41 Na 0.11365446831011 0.71969596247853 0.85874047461061 22.990 > 17 42 Na 0.61365446831011 0.71969596247853 0.85874047461061 22.990 > 17 43 Na 0.38634553168989 0.71969596247853 0.64125952538939 22.990 > 19 44 Na 0.88634553168989 0.71969596247853 0.64125952538939 22.990 > 19 45 Na 0.38634553168989 0.28030403752147 0.14125952538938 22.990 > 21 46 Na 0.88634553168989 0.28030403752147 0.14125952538938 22.990 > 21 47 Na 0.11365446831011 0.28030403752147 0.35874047461061 22.990 > 23 48 Na 0.61365446831011 0.28030403752147 0.35874047461061 22.990 > 23 49 Si 0.42160488456057 0.07997494170029 0.63958008695829 28.085 > 49 50 Si 0.92160488456057 0.07997494170029 0.63958008695829 28.085 > 49 51 Si 0.07839511543943 0.07997494170029 0.86041991304171 28.085 > 51 52 Si 0.57839511543943 0.07997494170029 0.86041991304171 28.085 > 51 53 Si 0.42160488456057 0.92002505829971 0.13958008695829 28.085 > 53 54 Si 0.92160488456057 0.92002505829971 0.13958008695829 28.085 > 53 55 Si 0.07839511543943 0.92002505829971 0.36041991304171 28.085 > 55 56 Si 0.57839511543943 0.92002505829971 0.36041991304171 28.085 > 55 57 Si 0.17160488456057 0.57997494170029 0.63958008695829 28.085 > 49 58 Si 0.67160488456057 0.57997494170029 0.63958008695829 28.085 > 49 59 Si 0.32839511543943 0.57997494170029 0.86041991304171 28.085 > 51 60 Si 0.82839511543943 0.57997494170029 0.86041991304171 28.085 > 51 61 Si 0.17160488456057 0.42002505829971 0.13958008695829 28.085 > 53 62 Si 0.67160488456057 0.42002505829971 0.13958008695829 28.085 > 53 63 Si 0.32839511543943 0.42002505829971 0.36041991304171 28.085 > 55 64 Si 0.82839511543943 0.42002505829971 0.36041991304171 28.085 > 55 65 Se 0.25000000000000 0.46272530274881 0.75000000000000 78.960 > 65 66 Se 0.75000000000000 0.46272530274881 0.75000000000000 78.960 > 65 67 Se 0.25000000000000 0.53727469725119 0.25000000000000 78.960 > 67 68 Se 0.75000000000000 0.53727469725119 0.25000000000000 78.960 > 67 69 Se 0.22408894665667 0.75525734029773 0.60432340902909 78.960 > 69 70 Se 0.72408894665667 0.75525734029773 0.60432340902909 78.960 > 69 71 Se 0.27591105334333 0.75525734029773 0.89567659097091 78.960 > 71 72 Se 0.77591105334333 0.75525734029773 0.89567659097091 78.960 > 71 73 Se 0.27591105334333 0.24474265970227 0.39567659097091 78.960 > 73 74 Se 0.77591105334333 0.24474265970227 0.39567659097091 78.960 > 73 75 Se 0.22408894665667 0.24474265970227 0.10432340902909 78.960 > 75 76 Se 0.72408894665667 0.24474265970227 0.10432340902909 78.960 > 75 77 Se 0.40315977595948 0.93378503122512 0.53118598289338 78.960 > 77 78 Se 0.90315977595948 0.93378503122512 0.53118598289338 78.960 > 77 79 Se 0.09684022404052 0.93378503122512 0.96881401710662 78.960 > 79 80 Se 0.59684022404052 0.93378503122512 0.96881401710662 78.960 > 79 81 Se 0.09684022404052 0.06621496877488 0.46881401710662 78.960 > 81 82 Se 0.59684022404052 0.06621496877488 0.46881401710662 78.960 > 81 83 Se 0.40315977595948 0.06621496877488 0.03118598289338 78.960 > 83 84 Se 0.90315977595948 0.06621496877488 0.03118598289338 78.960 > 83 85 Se 0.31459400798329 0.12425065796123 0.67886246944921 78.960 > 85 86 Se 0.81459400798329 0.12425065796123 0.67886246944921 78.960 > 85 87 Se 0.18540599201671 0.12425065796123 0.82113753055079 78.960 > 87 88 Se 0.68540599201671 0.12425065796123 0.82113753055079 78.960 > 87 89 Se 0.18540599201671 0.87574934203877 0.32113753055079 78.960 > 89 90 Se 0.68540599201671 0.87574934203877 0.32113753055079 78.960 > 89 91 Se 0.31459400798329 0.87574934203877 0.17886246944921 78.960 > 91 92 Se 0.81459400798329 0.87574934203877 0.17886246944921 78.960 > 91 93 Se 0.00000000000000 0.96272530274881 0.75000000000000 78.960 > 65 94 Se 0.50000000000000 0.96272530274881 0.75000000000000 78.960 > 65 95 Se 0.00000000000000 0.03727469725119 0.25000000000000 78.960 > 67 96 Se 0.50000000000000 0.03727469725119 0.25000000000000 78.960 > 67 97 Se 0.47408894665667 0.25525734029773 0.60432340902909 78.960 > 69 98 Se 0.97408894665667 0.25525734029773 0.60432340902909 78.960 > 69 99 Se 0.02591105334333 0.25525734029773 0.89567659097091 78.960 > 71 100 Se 0.52591105334333 0.25525734029773 0.89567659097091 78.960 > 71 101 Se 0.02591105334333 0.74474265970227 0.39567659097091 78.960 > 73 102 Se 0.52591105334333 0.74474265970227 0.39567659097091 78.960 > 73 103 Se 0.47408894665667 0.74474265970227 0.10432340902909 78.960 > 75 104 Se 0.97408894665667 0.74474265970227 0.10432340902909 78.960 > 75 105 Se 0.15315977595948 0.43378503122512 0.53118598289338 78.960 > 77 106 Se 0.65315977595948 0.43378503122512 0.53118598289338 78.960 > 77 107 Se 0.34684022404052 0.43378503122512 0.96881401710662 78.960 > 79 108 Se 0.84684022404052 0.43378503122512 0.96881401710662 78.960 > 79 109 Se 0.34684022404052 0.56621496877488 0.46881401710662 78.960 > 81 110 Se 0.84684022404052 0.56621496877488 0.46881401710662 78.960 > 81 111 Se 0.15315977595948 0.56621496877488 0.03118598289338 78.960 > 83 112 Se 0.65315977595948 0.56621496877488 0.03118598289338 78.960 > 83 113 Se 0.06459400798329 0.62425065796123 0.67886246944921 78.960 > 85 114 Se 0.56459400798329 0.62425065796123 0.67886246944921 78.960 > 85 115 Se 0.43540599201671 0.62425065796123 0.82113753055079 78.960 > 87 116 Se 0.93540599201671 0.62425065796123 0.82113753055079 78.960 > 87 117 Se 0.43540599201671 0.37574934203877 0.32113753055079 78.960 > 89 118 Se 0.93540599201671 0.37574934203877 0.32113753055079 78.960 > 89 119 Se 0.06459400798329 0.37574934203877 0.17886246944921 78.960 > 91 120 Se 0.56459400798329 0.37574934203877 0.17886246944921 78.960 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8221134 0.0000000 -0.0175051 0.0000000 4.5886096 0.0000000 -0.0175057 0.0000000 4.8232648 -------------------------- Born effective charges -------------------------- 1 Na 0.9682778 0.0000000 -0.1017716 0.0000000 1.2689466 0.0000000 -0.0781033 0.0000000 1.0384167 2 Na 0.9682778 0.0000000 -0.1017716 0.0000000 1.2689466 0.0000000 -0.0781033 0.0000000 1.0384167 3 Na 1.1205458 0.2732987 0.2331484 0.3046861 1.2301986 -0.2151138 0.3351634 -0.1767593 1.1508063 4 Na 1.1205458 -0.2732987 0.2331484 -0.3046861 1.2301986 0.2151138 0.3351634 0.1767593 1.1508063 5 Na 1.0510950 -0.2394101 -0.0686999 -0.3638552 1.0415574 -0.2034458 -0.2090414 -0.1521962 1.1689097 6 Na 1.0510950 0.2394101 -0.0686999 0.3638552 1.0415574 0.2034458 -0.2090414 0.1521962 1.1689097 7 Na 1.0510950 -0.2394101 -0.0686999 -0.3638552 1.0415574 -0.2034458 -0.2090414 -0.1521962 1.1689097 8 Na 1.0510950 0.2394101 -0.0686999 0.3638552 1.0415574 0.2034458 -0.2090414 0.1521962 1.1689097 9 Na 1.3536859 -0.0653804 -0.0030453 -0.1749807 1.2260455 -0.0120301 0.0665451 -0.1813233 1.2886541 10 Na 1.3536859 0.0653804 -0.0030453 0.1749807 1.2260455 0.0120301 0.0665451 0.1813233 1.2886541 11 Na 1.3536859 -0.0653804 -0.0030453 -0.1749807 1.2260455 -0.0120301 0.0665451 -0.1813233 1.2886541 12 Na 1.3536859 0.0653804 -0.0030453 0.1749807 1.2260455 0.0120301 0.0665451 0.1813233 1.2886541 13 Si 2.5918045 -0.2972412 0.0987931 0.0059671 2.2940206 0.1996692 0.0014933 -0.3725732 2.3676043 14 Si 2.5918045 0.2972412 0.0987931 -0.0059671 2.2940206 -0.1996692 0.0014933 0.3725732 2.3676043 15 Si 2.5918045 0.2972412 0.0987931 -0.0059671 2.2940206 -0.1996692 0.0014933 0.3725732 2.3676043 16 Si 2.5918045 -0.2972412 0.0987931 0.0059671 2.2940206 0.1996692 0.0014933 -0.3725732 2.3676043 17 Se -1.4117995 0.0000000 -0.7477270 0.0000000 -1.3140465 0.0000000 -0.6598975 0.0000000 -1.8074300 18 Se -1.4117995 0.0000000 -0.7477270 0.0000000 -1.3140465 0.0000000 -0.6598975 0.0000000 -1.8074300 19 Se -1.5340613 -0.4490675 0.0996677 -0.4305095 -2.0279873 0.2634863 0.2205656 0.4081749 -1.3599342 20 Se -1.5340613 0.4490675 0.0996677 0.4305095 -2.0279873 -0.2634863 0.2205656 -0.4081749 -1.3599342 21 Se -1.5340613 -0.4490675 0.0996677 -0.4305095 -2.0279873 0.2634863 0.2205656 0.4081749 -1.3599342 22 Se -1.5340613 0.4490675 0.0996677 0.4305095 -2.0279873 -0.2634863 0.2205656 -0.4081749 -1.3599342 23 Se -1.2771868 -0.0035116 -0.1389728 0.0178900 -1.7909119 -0.5283067 -0.0211557 -0.5766054 -2.2434526 24 Se -1.2771868 0.0035116 -0.1389728 -0.0178900 -1.7909119 0.5283067 -0.0211557 0.5766054 -2.2434526 25 Se -1.2771868 -0.0035116 -0.1389728 0.0178900 -1.7909119 -0.5283067 -0.0211557 -0.5766054 -2.2434526 26 Se -1.2771868 0.0035116 -0.1389728 -0.0178900 -1.7909119 0.5283067 -0.0211557 0.5766054 -2.2434526 27 Se -2.5238493 0.2728237 0.3204324 0.1882070 -1.3352737 -0.0616883 0.1430118 -0.0202467 -1.4126779 28 Se -2.5238493 -0.2728237 0.3204324 -0.1882070 -1.3352737 0.0616883 0.1430118 0.0202467 -1.4126779 29 Se -2.5238493 0.2728237 0.3204324 0.1882070 -1.3352737 -0.0616883 0.1430118 -0.0202467 -1.4126779 30 Se -2.5238493 -0.2728237 0.3204324 -0.1882070 -1.3352737 0.0616883 0.1430118 0.0202467 -1.4126779 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.482 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 6.309 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 10.619 ( 0.000 0.000 0.000) 0.000 11.039 ( 0.000 0.000 0.000) 0.000 11.554 ( 0.000 0.000 0.000) 0.000 11.684 ( 0.000 0.000 0.000) 0.000 12.316 ( 0.000 0.000 0.000) 0.000 12.371 ( 0.000 0.000 0.000) 0.000 12.582 ( 0.000 0.000 0.000) 0.000 12.712 ( 0.000 0.000 0.000) 0.000 12.755 ( 0.000 0.000 0.000) 0.000 12.922 ( 0.000 0.000 0.000) 0.000 13.308 ( 0.000 0.000 0.000) 0.000 13.450 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 10.447 -9.349 5.354) 15.007 0.419 ( 15.658 -8.877 6.829) 19.251 0.647 ( 21.387 -16.261 2.278) 26.964 0.756 ( 6.199 1.249 3.783) 7.368 0.942 ( 9.696 5.281 -0.348) 11.047 1.086 ( 0.969 2.531 -5.176) 5.843 1.158 ( 0.473 -2.539 -11.399) 11.688 1.212 ( 0.114 -0.618 6.869) 6.898 1.355 ( -0.761 2.033 3.635) 4.234 1.444 ( 3.225 3.648 4.220) 6.444 1.529 ( -2.549 0.325 -4.815) 5.458 1.708 ( -3.827 3.392 -0.140) 5.116 1.817 ( -3.817 1.847 -3.387) 5.427 1.842 ( 1.219 -2.059 -1.607) 2.883 1.964 ( -0.414 3.290 0.910) 3.439 2.019 ( 0.637 -3.125 -4.546) 5.553 2.118 ( -2.206 -0.709 -1.572) 2.800 2.127 ( 2.270 4.870 -0.051) 5.373 2.160 ( 0.379 2.555 0.732) 2.685 2.208 ( -1.302 -0.869 4.333) 4.607 2.315 ( 0.192 -2.683 -4.790) 5.494 2.350 ( 0.530 -2.345 3.839) 4.530 2.368 ( -0.532 -2.342 1.475) 2.818 2.498 ( -3.252 2.551 -2.413) 4.786 2.625 ( -4.105 2.607 -3.215) 5.830 2.641 ( -7.767 -5.397 1.194) 9.533 2.788 ( -1.318 -0.071 0.479) 1.404 2.839 ( 0.811 -0.891 0.615) 1.352 2.931 ( -2.928 1.638 -1.144) 3.545 2.978 ( -1.077 -2.819 -2.547) 3.949 3.000 ( 0.635 -1.496 1.733) 2.376 3.128 ( -1.466 -3.792 1.632) 4.381 3.144 ( 0.151 -3.195 -0.753) 3.286 3.257 ( 0.508 1.901 2.621) 3.278 3.312 ( 0.120 -2.068 0.854) 2.241 3.411 ( 2.402 2.315 -0.456) 3.367 3.473 ( 1.078 1.765 -0.521) 2.133 3.526 ( 0.790 -0.390 -0.859) 1.230 3.620 ( 4.427 5.058 1.450) 6.877 3.635 ( -0.557 -1.274 0.242) 1.411 3.679 ( -1.786 0.618 3.414) 3.902 3.703 ( 0.225 -0.601 -3.635) 3.691 3.851 ( 0.067 1.996 0.966) 2.219 3.867 ( -0.305 0.353 -1.205) 1.293 3.875 ( 1.395 0.455 -1.469) 2.076 3.918 ( 2.255 4.087 2.303) 5.205 3.938 ( -3.427 0.358 -1.867) 3.919 3.988 ( -1.525 0.747 0.564) 1.790 4.019 ( 0.125 -2.194 -2.455) 3.295 4.113 ( -5.040 -5.563 3.466) 8.269 4.193 ( 5.742 -0.366 0.968) 5.835 4.297 ( 6.484 2.066 -0.078) 6.805 4.330 ( 1.151 -0.347 -0.025) 1.202 4.349 ( 2.592 2.501 -3.035) 4.710 4.392 ( -4.112 -0.076 -0.889) 4.208 4.448 ( -0.708 -1.855 -0.181) 1.994 4.492 ( 4.727 2.043 -8.703) 10.112 4.622 ( 2.448 -0.150 -1.397) 2.823 4.735 ( 0.015 -0.559 1.535) 1.634 4.889 ( -2.489 -3.059 -4.998) 6.366 5.008 ( -1.592 2.297 0.414) 2.825 5.049 ( -1.235 -0.963 -0.387) 1.613 5.055 ( 1.304 2.031 2.964) 3.823 5.104 ( 0.720 0.854 1.382) 1.777 5.230 ( -1.152 -1.995 3.325) 4.046 5.263 ( 0.687 0.946 2.976) 3.197 5.468 ( -1.127 0.859 0.232) 1.436 5.544 ( -5.526 -4.505 -1.672) 7.323 6.022 ( -0.732 0.695 -0.613) 1.180 6.058 ( 0.869 1.863 0.981) 2.278 6.103 ( -2.916 -1.818 0.006) 3.437 6.161 ( -1.400 -0.109 0.756) 1.595 6.319 ( 0.285 -3.562 -0.750) 3.651 6.336 ( 0.987 -2.246 0.554) 2.516 6.461 ( -1.963 0.137 -2.812) 3.432 6.559 ( 1.045 3.730 8.434) 9.281 6.744 ( 0.769 0.952 -0.225) 1.245 6.751 ( 1.164 1.367 0.411) 1.842 10.762 ( 0.792 8.245 21.286) 22.841 10.996 ( -1.477 3.224 -2.318) 4.237 11.570 ( 1.298 -0.624 0.452) 1.509 11.677 ( 0.047 0.603 -1.817) 1.915 12.381 ( 1.284 1.437 2.358) 3.045 12.455 ( 8.614 4.864 -10.243) 14.240 12.618 ( 2.325 -1.140 3.585) 4.423 12.709 ( -0.004 -1.315 -0.295) 1.348 12.822 ( 3.440 -1.836 1.219) 4.086 12.994 ( 6.537 6.236 -4.321) 10.015 13.331 ( 0.894 -1.882 1.022) 2.321 13.702 ( -12.679 -15.264 -7.540) 21.227 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 7.525 -3.522 5.051) 9.723 0.685 ( 8.326 4.638 5.682) 11.096 0.818 ( 6.393 -6.090 0.243) 8.833 1.023 ( 7.075 -1.010 -0.896) 7.203 1.046 ( 0.278 -0.370 -6.778) 6.794 1.098 ( 0.728 -2.558 -3.920) 4.737 1.205 ( 7.276 -8.329 -0.215) 11.061 1.296 ( 5.911 -1.116 4.858) 7.732 1.381 ( 3.239 -1.065 5.555) 6.518 1.456 ( 1.137 -0.753 -2.656) 2.986 1.515 ( 4.876 3.364 1.650) 6.150 1.603 ( -2.714 4.248 0.099) 5.042 1.703 ( -1.699 3.104 0.088) 3.540 1.843 ( -1.361 6.222 -1.354) 6.512 1.877 ( -1.604 2.223 -4.201) 5.016 2.005 ( -2.524 0.955 -2.791) 3.882 2.080 ( -3.278 -4.762 0.021) 5.781 2.114 ( 0.395 2.498 0.347) 2.553 2.167 ( 1.913 1.615 2.701) 3.683 2.218 ( 1.763 1.020 -2.404) 3.151 2.283 ( -4.844 1.525 1.804) 5.389 2.376 ( 0.652 -2.167 1.885) 2.945 2.404 ( -5.241 -1.162 -2.653) 5.988 2.449 ( 1.766 -4.256 -2.552) 5.267 2.540 ( -1.629 2.223 1.051) 2.950 2.630 ( 0.183 -2.899 -2.217) 3.654 2.738 ( -2.288 2.119 1.300) 3.379 2.815 ( -1.816 1.997 -1.121) 2.922 2.862 ( -1.138 3.726 -0.050) 3.896 2.996 ( -0.490 -3.180 -1.338) 3.484 3.070 ( -0.798 -3.292 2.740) 4.356 3.155 ( -2.690 -3.242 -0.311) 4.224 3.175 ( 0.025 -1.658 -0.816) 1.848 3.228 ( 1.240 1.249 3.938) 4.313 3.339 ( 0.903 0.957 1.300) 1.849 3.447 ( 3.235 0.227 0.221) 3.251 3.464 ( 1.209 2.549 -2.575) 3.819 3.549 ( 2.333 -1.091 -0.491) 2.622 3.602 ( 1.299 3.256 -0.374) 3.525 3.653 ( -1.356 -0.129 1.027) 1.706 3.679 ( -2.541 -0.416 0.343) 2.598 3.698 ( 1.285 -2.674 1.038) 3.143 3.810 ( -5.182 3.791 1.421) 6.576 3.834 ( 0.281 1.072 -0.863) 1.405 3.864 ( -0.372 -0.153 -0.181) 0.441 3.890 ( 1.709 -0.742 -3.021) 3.550 3.927 ( 1.003 1.448 -1.467) 2.293 3.965 ( 0.167 1.220 2.202) 2.522 4.037 ( -1.257 -2.803 -1.419) 3.384 4.146 ( -2.290 -5.022 1.842) 5.819 4.263 ( 1.255 0.462 2.546) 2.876 4.301 ( 0.305 2.237 -1.228) 2.570 4.346 ( 0.040 0.071 -1.267) 1.269 4.368 ( 1.833 -0.147 -0.307) 1.864 4.379 ( 2.742 0.595 0.255) 2.818 4.456 ( 1.681 0.010 -0.598) 1.784 4.528 ( 0.543 -3.687 -2.499) 4.487 4.642 ( 1.089 0.518 -2.397) 2.683 4.755 ( 0.226 -1.144 1.706) 2.067 4.865 ( -1.535 -0.122 -0.242) 1.559 4.944 ( -2.048 2.409 -1.371) 3.446 5.042 ( -0.664 -0.538 -0.656) 1.077 5.070 ( 1.905 0.897 1.624) 2.659 5.109 ( -0.320 0.419 2.397) 2.454 5.245 ( -0.508 -0.483 4.100) 4.159 5.288 ( 0.454 -2.524 -1.328) 2.888 5.426 ( -1.669 2.150 -0.257) 2.734 5.497 ( -2.716 0.815 -1.722) 3.318 5.994 ( -0.283 1.483 0.237) 1.529 6.049 ( 0.462 2.010 -0.786) 2.207 6.088 ( -0.103 0.220 1.333) 1.355 6.143 ( -1.323 -0.436 -0.281) 1.421 6.367 ( 0.436 -2.946 -0.785) 3.080 6.387 ( 1.486 -0.930 0.553) 1.838 6.425 ( -1.546 -1.435 -1.906) 2.843 6.562 ( 0.110 0.564 2.646) 2.708 6.735 ( 0.587 1.586 -0.476) 1.757 6.755 ( 0.670 0.673 0.465) 1.057 10.750 ( 0.199 3.090 7.669) 8.270 10.917 ( -1.031 3.418 -2.908) 4.605 11.605 ( 1.486 -0.754 0.551) 1.756 11.664 ( 0.242 0.507 -1.228) 1.350 12.373 ( 0.671 2.147 -0.219) 2.260 12.515 ( 4.962 -1.056 -2.786) 5.788 12.693 ( 2.204 -2.129 3.476) 4.634 12.741 ( 1.102 -1.823 -0.321) 2.154 12.892 ( 2.328 -0.912 0.968) 2.681 12.991 ( 2.054 2.362 -2.397) 3.943 13.382 ( 1.072 -2.172 2.109) 3.212 13.672 ( -5.685 -5.266 -3.839) 8.648 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.947 5.402 0.016) 5.484 0.796 ( 2.557 -1.407 4.587) 5.436 0.951 ( 0.870 -1.874 -1.806) 2.744 1.038 ( 1.369 -3.961 -4.089) 5.855 1.090 ( 2.048 0.773 -2.652) 3.438 1.210 ( 5.660 -5.501 3.714) 8.723 1.311 ( 0.851 -2.232 2.093) 3.176 1.332 ( 0.587 5.407 3.139) 6.280 1.421 ( -2.597 4.940 -2.136) 5.976 1.482 ( 2.332 0.305 0.332) 2.375 1.552 ( 1.727 -5.758 1.062) 6.105 1.572 ( 1.074 0.599 -1.106) 1.654 1.683 ( -0.589 4.002 -1.219) 4.225 1.750 ( -3.817 2.521 -3.743) 5.910 1.824 ( 4.062 -0.940 1.772) 4.530 2.011 ( -0.476 -1.362 2.973) 3.305 2.051 ( -2.063 -0.763 -0.206) 2.209 2.137 ( -0.630 0.124 -2.209) 2.300 2.154 ( -0.255 0.780 2.200) 2.348 2.189 ( -0.993 2.760 0.905) 3.070 2.238 ( 1.305 -0.299 -1.652) 2.127 2.277 ( -1.928 3.152 -0.820) 3.784 2.429 ( 0.102 -4.618 -3.202) 5.620 2.541 ( 0.191 -1.889 -1.351) 2.331 2.580 ( 4.096 -3.761 3.904) 6.795 2.652 ( -0.114 1.194 -1.251) 1.733 2.688 ( -1.464 1.422 0.360) 2.073 2.746 ( -0.666 2.288 -0.745) 2.496 2.795 ( -1.971 2.227 -0.776) 3.074 3.034 ( -0.331 -2.879 0.479) 2.937 3.060 ( -2.390 -0.469 0.304) 2.454 3.141 ( -2.093 -2.406 -1.946) 3.735 3.156 ( 0.039 3.089 1.736) 3.544 3.311 ( 2.734 -2.219 3.078) 4.677 3.361 ( 2.050 0.137 2.065) 2.913 3.409 ( -1.084 3.060 -2.024) 3.826 3.482 ( 0.927 0.402 -1.216) 1.581 3.581 ( -0.396 0.612 -1.101) 1.321 3.606 ( 3.249 0.198 0.121) 3.258 3.619 ( -1.459 -1.630 0.564) 2.259 3.655 ( -1.670 -0.142 0.012) 1.676 3.688 ( -3.249 3.041 -0.130) 4.452 3.770 ( -0.873 -3.504 3.175) 4.809 3.812 ( 1.000 2.496 -2.485) 3.662 3.872 ( 0.199 -1.930 -1.422) 2.406 3.913 ( 0.164 1.757 0.644) 1.878 3.924 ( 1.002 -1.227 -0.668) 1.719 3.982 ( 2.664 1.255 2.638) 3.954 4.024 ( -2.671 -1.100 -3.005) 4.169 4.190 ( -1.196 -4.122 1.977) 4.725 4.262 ( 2.527 3.798 -0.277) 4.570 4.284 ( -1.233 -0.802 0.075) 1.473 4.320 ( -0.193 1.419 -0.889) 1.686 4.391 ( 0.418 0.468 0.564) 0.844 4.399 ( 0.409 -0.735 0.123) 0.850 4.504 ( 2.211 -0.371 0.737) 2.360 4.561 ( -0.510 -2.262 -1.692) 2.870 4.628 ( 0.049 0.854 -1.369) 1.615 4.782 ( 0.222 -1.358 0.248) 1.399 4.855 ( -0.322 -0.178 0.946) 1.015 4.885 ( -1.085 1.605 -0.582) 2.023 5.037 ( -0.272 -0.052 -0.093) 0.292 5.089 ( 1.364 0.077 -3.220) 3.498 5.103 ( -1.039 0.557 5.069) 5.204 5.272 ( 0.656 -1.284 2.632) 3.001 5.312 ( -0.595 -0.418 -1.258) 1.453 5.382 ( 0.305 0.385 -1.806) 1.872 5.435 ( -2.061 1.717 -0.127) 2.685 5.983 ( 0.118 0.310 0.685) 0.761 6.019 ( -0.211 1.413 -0.946) 1.714 6.100 ( 0.543 -0.113 1.016) 1.157 6.130 ( -0.620 -0.229 -0.705) 0.966 6.386 ( -0.088 -0.015 -0.533) 0.541 6.404 ( 0.439 -0.877 -0.611) 1.155 6.444 ( 0.160 -1.176 0.662) 1.359 6.566 ( -0.103 -0.207 0.530) 0.578 6.722 ( 0.166 0.800 -0.245) 0.853 6.756 ( 0.232 0.363 0.201) 0.476 10.749 ( 0.137 0.724 2.372) 2.484 10.863 ( -0.313 1.467 -1.482) 2.108 11.631 ( 0.616 -0.315 0.238) 0.731 11.662 ( 0.188 0.103 -0.330) 0.394 12.357 ( 0.048 0.742 -0.276) 0.793 12.580 ( 2.170 -0.622 -0.567) 2.327 12.753 ( 0.846 -1.274 1.414) 2.083 12.774 ( 0.585 -0.836 -0.118) 1.027 12.925 ( 0.779 -0.262 0.239) 0.856 12.978 ( 0.304 0.890 -1.017) 1.386 13.424 ( 0.485 -0.891 1.245) 1.606 13.645 ( -1.895 -1.315 -1.451) 2.725 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 16.675 0.000 -0.434) 16.681 0.595 ( 14.331 0.000 4.245) 14.947 0.871 ( 5.375 0.000 2.685) 6.009 0.963 ( 20.416 0.000 10.504) 22.959 1.029 ( -4.170 -0.000 -14.763) 15.341 1.076 ( 4.079 0.000 -6.696) 7.841 1.179 ( 8.472 0.000 -0.277) 8.477 1.247 ( 1.606 0.000 10.609) 10.730 1.384 ( 1.360 0.000 4.298) 4.508 1.467 ( -1.140 -0.000 -5.766) 5.877 1.563 ( 5.007 0.000 6.325) 8.067 1.718 ( -2.299 -0.000 2.639) 3.500 1.782 ( 2.429 0.000 -6.174) 6.634 1.837 ( -0.039 -0.000 -1.194) 1.195 1.931 ( -6.825 -0.000 -7.129) 9.869 1.973 ( 1.666 0.000 -2.547) 3.043 2.066 ( -2.435 -0.000 0.122) 2.438 2.192 ( 0.973 0.000 1.363) 1.675 2.209 ( -0.986 -0.000 3.799) 3.925 2.224 ( 3.206 0.000 1.236) 3.436 2.314 ( -2.380 -0.000 -3.368) 4.124 2.325 ( 1.860 0.000 -4.081) 4.485 2.335 ( -1.005 -0.000 1.767) 2.033 2.489 ( -4.965 -0.000 -6.334) 8.048 2.489 ( 1.484 0.000 1.673) 2.236 2.588 ( -3.169 -0.000 2.418) 3.986 2.803 ( -1.731 -0.000 -0.364) 1.769 2.811 ( -4.653 -0.000 5.688) 7.349 2.919 ( -0.522 -0.000 -2.920) 2.967 2.929 ( -0.174 -0.000 -4.371) 4.374 3.009 ( 1.802 0.000 4.140) 4.516 3.105 ( -2.779 -0.000 2.971) 4.068 3.111 ( 2.071 0.000 -3.114) 3.740 3.249 ( -0.601 -0.000 0.273) 0.660 3.355 ( 2.481 0.000 4.720) 5.333 3.449 ( 0.961 0.000 -2.952) 3.104 3.508 ( 2.976 0.000 -1.408) 3.292 3.527 ( -0.812 -0.000 3.308) 3.407 3.612 ( -1.262 -0.000 0.526) 1.367 3.638 ( -4.077 -0.000 3.916) 5.653 3.681 ( 0.703 0.000 -4.519) 4.574 3.706 ( 1.885 0.000 -2.766) 3.348 3.821 ( -2.237 -0.000 -3.655) 4.285 3.830 ( -7.176 -0.000 0.768) 7.217 3.884 ( 1.084 0.000 0.330) 1.133 3.933 ( -0.865 -0.000 0.367) 0.940 3.951 ( -1.162 -0.000 0.126) 1.169 3.995 ( 2.694 0.000 0.154) 2.698 4.027 ( -0.415 -0.000 1.935) 1.979 4.031 ( 2.080 0.000 1.363) 2.487 4.250 ( 0.821 0.000 3.895) 3.980 4.318 ( -0.801 -0.000 -0.382) 0.888 4.333 ( 0.126 0.000 -0.456) 0.473 4.384 ( 2.207 0.000 -1.821) 2.861 4.393 ( 1.894 0.000 0.081) 1.895 4.449 ( 2.153 0.000 2.310) 3.158 4.539 ( 1.005 0.000 -11.244) 11.289 4.651 ( 2.918 0.000 -6.742) 7.346 4.738 ( -0.292 -0.000 2.695) 2.710 4.834 ( -0.126 -0.000 -0.594) 0.607 5.000 ( -1.963 -0.000 -0.960) 2.186 5.001 ( -1.873 -0.000 -0.498) 1.938 5.115 ( 0.118 0.000 0.091) 0.149 5.118 ( 1.199 0.000 4.912) 5.056 5.208 ( -0.227 -0.000 0.374) 0.437 5.289 ( -2.324 -0.000 6.320) 6.734 5.449 ( -1.986 -0.000 0.220) 1.998 5.463 ( -0.388 -0.000 -1.631) 1.677 6.007 ( -2.174 -0.000 0.941) 2.369 6.087 ( 0.555 0.000 0.479) 0.733 6.096 ( 1.528 0.000 -0.238) 1.546 6.123 ( -3.316 -0.000 0.283) 3.328 6.310 ( 2.245 0.000 -0.973) 2.447 6.361 ( 3.223 0.000 1.812) 3.698 6.417 ( -1.655 -0.000 -3.301) 3.693 6.580 ( -2.252 -0.000 3.733) 4.360 6.760 ( 0.643 0.000 0.288) 0.705 6.766 ( -0.142 -0.000 -0.565) 0.582 10.819 ( -5.823 -0.000 13.579) 14.775 10.966 ( -2.986 -0.000 -3.782) 4.819 11.593 ( 1.447 0.000 0.877) 1.692 11.676 ( 0.284 0.000 -1.794) 1.816 12.418 ( 1.214 0.000 2.559) 2.832 12.520 ( 1.358 0.000 -4.469) 4.671 12.669 ( 2.998 0.000 0.782) 3.099 12.701 ( 1.702 0.000 -1.331) 2.161 12.883 ( 3.904 0.000 4.433) 5.907 13.135 ( 1.983 0.000 -10.601) 10.785 13.346 ( 1.861 0.000 1.577) 2.439 13.462 ( 1.287 0.000 -0.338) 1.331 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 8.382 2.677 3.353) 9.417 0.837 ( 7.221 -4.952 -1.260) 8.846 0.895 ( 4.701 4.728 1.704) 6.882 0.966 ( 1.868 -0.356 -6.056) 6.347 1.125 ( 5.179 -1.431 -2.362) 5.869 1.181 ( 4.070 3.898 2.688) 6.243 1.297 ( 9.853 1.894 1.053) 10.089 1.342 ( 1.858 -4.056 3.384) 5.599 1.446 ( 2.828 1.556 -0.361) 3.248 1.470 ( 5.149 -1.100 2.058) 5.653 1.606 ( -1.544 2.752 0.537) 3.201 1.674 ( 0.278 7.322 1.731) 7.529 1.757 ( -0.422 -0.402 -0.618) 0.849 1.803 ( -3.025 1.564 1.987) 3.942 1.865 ( -0.939 2.218 -2.991) 3.841 1.958 ( -0.849 -2.205 -2.543) 3.472 2.081 ( 3.175 1.706 3.024) 4.705 2.162 ( -1.349 1.607 -1.686) 2.691 2.203 ( 2.635 0.527 1.441) 3.049 2.227 ( -4.508 0.788 2.495) 5.213 2.286 ( -0.769 -0.791 -7.455) 7.536 2.345 ( 0.457 4.971 -4.517) 6.733 2.352 ( 3.319 -0.568 1.029) 3.521 2.411 ( 2.388 -4.944 -3.177) 6.344 2.532 ( -1.524 1.196 3.007) 3.577 2.575 ( 0.133 -5.806 -2.650) 6.383 2.744 ( -2.068 1.565 2.398) 3.532 2.755 ( -6.341 -0.110 1.119) 6.440 2.896 ( -0.602 2.373 0.723) 2.553 2.937 ( -0.672 -3.067 -2.211) 3.840 3.039 ( -0.485 -0.164 2.664) 2.713 3.071 ( -2.711 -2.000 0.740) 3.449 3.162 ( 2.600 -1.986 -2.945) 4.402 3.269 ( 1.136 -0.506 3.465) 3.681 3.381 ( 0.095 1.419 4.070) 4.311 3.436 ( -2.115 -1.296 -5.051) 5.627 3.491 ( -0.723 1.452 3.539) 3.893 3.571 ( 0.698 -2.288 1.198) 2.675 3.593 ( -2.889 -1.202 -0.030) 3.129 3.615 ( -2.272 -0.430 -0.992) 2.516 3.642 ( -3.043 0.548 -2.457) 3.949 3.703 ( -0.896 -1.890 -1.119) 2.373 3.728 ( -0.961 2.659 1.231) 3.084 3.811 ( -1.008 -2.261 -2.150) 3.279 3.891 ( 0.007 2.180 -0.257) 2.196 3.910 ( 2.464 1.314 -1.413) 3.129 3.941 ( -2.718 -0.985 1.292) 3.167 4.020 ( 2.936 1.541 -2.418) 4.104 4.051 ( 3.480 1.441 3.116) 4.889 4.089 ( 1.636 -2.150 0.609) 2.769 4.260 ( -1.341 -0.966 1.925) 2.537 4.316 ( 0.300 1.816 -0.232) 1.856 4.354 ( 1.394 -1.452 0.272) 2.031 4.392 ( -0.233 0.568 -0.782) 0.994 4.425 ( 2.481 -0.365 -0.846) 2.647 4.490 ( -1.045 0.322 -2.316) 2.561 4.506 ( 2.430 0.118 2.173) 3.262 4.655 ( 1.790 0.857 -5.503) 5.850 4.745 ( -0.427 -0.518 1.986) 2.096 4.842 ( -0.038 -1.217 -0.528) 1.327 4.939 ( -1.799 2.339 -0.876) 3.078 5.000 ( -1.231 -2.101 -0.967) 2.620 5.105 ( 0.072 0.841 -0.809) 1.169 5.143 ( -0.031 1.550 5.847) 6.049 5.224 ( -0.555 -2.263 1.834) 2.965 5.275 ( -0.162 -0.271 0.591) 0.670 5.408 ( -2.729 0.258 -1.920) 3.347 5.448 ( -1.919 -0.494 -0.759) 2.122 5.972 ( -3.001 -0.550 1.034) 3.222 6.047 ( -4.072 0.450 -0.933) 4.202 6.102 ( 0.843 0.269 0.761) 1.167 6.122 ( 0.832 -0.293 -0.384) 0.962 6.362 ( 3.097 -1.019 -0.930) 3.391 6.390 ( -0.433 -0.387 -1.180) 1.315 6.433 ( 4.025 0.102 2.145) 4.562 6.555 ( -1.856 -0.286 0.521) 1.949 6.750 ( -0.542 0.879 -0.614) 1.201 6.766 ( -0.057 0.205 0.278) 0.350 10.774 ( -3.586 0.888 6.272) 7.279 10.893 ( -3.475 0.631 -3.602) 5.044 11.616 ( 0.669 -0.537 0.217) 0.884 11.674 ( 0.535 0.519 -0.484) 0.888 12.409 ( -0.449 2.347 -0.106) 2.391 12.546 ( 1.592 -1.424 0.611) 2.221 12.719 ( 3.028 -0.803 -1.212) 3.359 12.746 ( 2.822 -0.913 -0.192) 2.972 12.949 ( 3.094 1.280 4.168) 5.347 13.080 ( 1.951 5.113 -5.362) 7.662 13.389 ( 2.029 -0.933 0.902) 2.408 13.538 ( 0.537 -5.606 -0.593) 5.663 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -1.758 9.029 -1.951) 9.403 0.881 ( 1.491 3.662 3.281) 5.138 1.003 ( 6.483 0.753 0.787) 6.574 1.051 ( 6.436 -2.187 0.301) 6.804 1.146 ( 1.083 4.640 -0.861) 4.842 1.236 ( 3.327 -1.405 -1.323) 3.846 1.349 ( 2.153 2.614 1.490) 3.700 1.403 ( -3.468 0.509 -7.536) 8.311 1.411 ( 0.302 0.633 -0.046) 0.702 1.472 ( -1.781 7.584 2.524) 8.189 1.590 ( 0.852 4.909 7.450) 8.962 1.627 ( 5.349 -2.348 3.445) 6.782 1.665 ( -5.555 4.534 -3.899) 8.162 1.781 ( 2.040 1.982 -1.396) 3.169 1.834 ( -1.715 0.655 3.139) 3.637 2.014 ( 3.589 -2.833 1.299) 4.753 2.079 ( -1.367 1.728 -1.768) 2.825 2.132 ( -1.093 -0.383 -3.111) 3.320 2.167 ( 1.153 0.418 0.831) 1.482 2.216 ( -2.035 1.073 -4.872) 5.388 2.256 ( 2.257 4.981 -2.272) 5.922 2.303 ( 3.473 2.528 -0.196) 4.300 2.428 ( 4.190 -2.200 4.475) 6.513 2.506 ( 1.213 -2.576 -4.582) 5.395 2.578 ( 3.534 -5.916 1.707) 7.099 2.626 ( -8.050 0.972 1.134) 8.187 2.677 ( 1.415 -4.279 0.400) 4.524 2.719 ( -0.273 0.904 0.797) 1.236 2.802 ( -3.204 6.116 1.361) 7.037 2.977 ( -0.306 -5.493 0.445) 5.520 3.057 ( -0.657 -3.192 -0.163) 3.263 3.066 ( -0.957 -0.658 0.029) 1.162 3.195 ( 1.559 0.854 -0.836) 1.965 3.304 ( -1.127 -2.397 3.836) 4.662 3.359 ( -3.319 -0.103 -0.782) 3.411 3.369 ( -4.061 0.336 -3.013) 5.068 3.484 ( -1.622 0.781 -1.209) 2.169 3.545 ( -2.216 -2.313 2.809) 4.260 3.590 ( -0.056 -1.764 -1.023) 2.039 3.615 ( -1.690 -2.531 2.451) 3.907 3.635 ( 0.609 -1.220 -1.299) 1.883 3.672 ( -0.519 1.910 -0.988) 2.212 3.757 ( 2.388 -0.742 2.623) 3.624 3.824 ( -0.473 -2.130 -1.096) 2.442 3.848 ( -0.323 2.016 -3.071) 3.688 3.921 ( 0.874 0.250 -0.125) 0.918 3.952 ( 1.088 0.023 1.754) 2.065 4.010 ( 1.211 2.794 -3.613) 4.725 4.082 ( 3.186 2.980 1.939) 4.774 4.141 ( 0.524 -2.230 0.624) 2.375 4.260 ( -1.854 -1.816 0.723) 2.693 4.306 ( 0.735 1.631 -0.259) 1.808 4.342 ( -0.541 1.947 -0.346) 2.051 4.377 ( -1.705 -1.139 -0.904) 2.240 4.435 ( 1.379 2.360 0.779) 2.842 4.512 ( 0.986 -2.060 -1.329) 2.643 4.537 ( 0.347 -0.036 3.194) 3.213 4.651 ( 2.099 1.346 -3.546) 4.335 4.764 ( 0.446 -2.027 0.839) 2.238 4.859 ( 0.470 -0.467 0.528) 0.847 4.886 ( -0.913 1.819 -0.317) 2.060 5.005 ( -1.267 -1.766 -0.579) 2.249 5.090 ( -0.267 0.245 -1.298) 1.348 5.126 ( -1.022 1.636 2.866) 3.454 5.262 ( -0.108 -2.829 2.973) 4.105 5.291 ( -0.137 -0.474 -1.631) 1.703 5.368 ( -0.190 -1.229 -2.882) 3.139 5.416 ( -1.989 0.524 0.928) 2.257 5.945 ( -3.231 -1.853 1.142) 3.896 5.984 ( -3.781 -1.370 -1.138) 4.180 6.109 ( 0.186 0.380 -0.077) 0.430 6.136 ( 1.170 0.386 0.293) 1.267 6.383 ( 0.267 0.037 0.160) 0.314 6.415 ( 1.725 -0.065 0.108) 1.730 6.484 ( 2.560 1.415 0.845) 3.045 6.548 ( -0.066 -1.377 -0.684) 1.539 6.724 ( -1.106 0.696 -0.353) 1.354 6.756 ( -0.826 0.329 0.119) 0.897 10.739 ( -2.822 -0.106 2.160) 3.555 10.828 ( -3.501 -1.040 -1.869) 4.103 11.626 ( -0.345 -0.568 -0.329) 0.741 11.674 ( 0.462 0.804 0.293) 0.972 12.373 ( -0.420 1.482 -0.312) 1.572 12.576 ( -0.897 -0.554 3.006) 3.186 12.761 ( 2.034 -0.496 -4.035) 4.546 12.792 ( 2.253 0.477 0.495) 2.355 12.973 ( 1.949 2.993 2.442) 4.327 13.033 ( 1.624 3.760 -1.972) 4.546 13.425 ( 1.174 -0.418 -0.850) 1.509 13.613 ( 1.933 -3.178 1.045) 3.864 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -4.106 3.786 -1.565) 5.801 0.823 ( -0.842 6.545 -3.403) 7.424 0.983 ( -3.274 6.756 -0.415) 7.519 1.090 ( -0.985 3.463 2.103) 4.169 1.172 ( 6.412 3.389 8.688) 11.317 1.193 ( -2.837 6.799 -5.867) 9.418 1.283 ( 0.078 -0.129 -3.123) 3.127 1.334 ( -2.429 3.910 -0.351) 4.617 1.434 ( 2.473 -2.800 3.025) 4.807 1.441 ( -1.969 -1.217 -0.737) 2.429 1.465 ( -4.604 5.855 -1.565) 7.611 1.612 ( 2.550 1.648 2.609) 4.003 1.720 ( -4.709 -0.149 -0.490) 4.737 1.769 ( 1.256 -0.748 4.126) 4.377 1.816 ( 4.232 5.737 1.849) 7.365 1.995 ( -0.631 0.423 -6.999) 7.040 2.101 ( -2.122 -0.937 -2.341) 3.295 2.134 ( 0.576 -0.939 -3.580) 3.746 2.177 ( 3.007 0.067 2.268) 3.767 2.231 ( 3.775 -0.275 -0.838) 3.876 2.265 ( 5.232 3.716 2.322) 6.824 2.304 ( 4.124 -1.073 5.344) 6.835 2.490 ( -1.911 2.979 -0.920) 3.657 2.508 ( -5.331 -0.862 -0.843) 5.465 2.556 ( 1.667 -1.701 0.246) 2.394 2.623 ( -2.419 1.179 -3.164) 4.154 2.694 ( 2.639 -2.219 -1.006) 3.592 2.746 ( 2.320 -3.269 4.116) 5.746 2.788 ( 1.102 0.349 4.212) 4.368 3.049 ( -0.535 -0.872 2.125) 2.359 3.074 ( -0.873 -5.581 -3.877) 6.852 3.080 ( -2.370 -3.991 -1.739) 4.956 3.205 ( 3.195 1.548 -0.264) 3.560 3.247 ( -5.651 0.385 -1.965) 5.995 3.328 ( -0.689 -0.633 -0.213) 0.960 3.355 ( -2.043 -3.875 1.746) 4.716 3.439 ( -3.811 -0.637 0.077) 3.864 3.558 ( -2.052 -1.149 1.588) 2.837 3.596 ( 1.300 2.125 -1.557) 2.938 3.630 ( -1.352 -3.467 0.656) 3.778 3.656 ( 0.606 0.334 -0.466) 0.834 3.688 ( 3.282 -2.443 -0.657) 4.144 3.782 ( -1.881 1.175 -0.095) 2.220 3.814 ( 1.571 0.731 -0.373) 1.773 3.849 ( -0.170 -1.778 -0.840) 1.974 3.924 ( 0.557 1.570 1.918) 2.541 3.963 ( 1.363 1.843 0.432) 2.333 3.982 ( 1.582 1.918 -1.445) 2.876 4.088 ( 0.668 1.995 1.401) 2.528 4.174 ( -0.866 -3.372 -0.704) 3.552 4.243 ( -0.368 0.944 -0.946) 1.386 4.282 ( -2.108 -0.946 1.049) 2.538 4.333 ( 1.212 1.761 -0.857) 2.303 4.365 ( -0.135 -0.613 0.229) 0.668 4.427 ( 0.308 1.910 0.726) 2.066 4.504 ( 0.600 3.310 -0.808) 3.460 4.567 ( -0.575 -2.188 3.423) 4.103 4.648 ( 1.206 1.766 -1.654) 2.703 4.787 ( -0.707 0.957 -0.681) 1.371 4.871 ( 0.777 -1.012 1.083) 1.674 4.877 ( 1.101 -0.518 -0.352) 1.266 5.000 ( -2.247 -1.959 -0.324) 2.999 5.089 ( -0.428 0.036 2.114) 2.157 5.108 ( 1.302 0.452 -3.739) 3.985 5.261 ( -1.181 0.784 -1.691) 2.206 5.321 ( 1.395 -2.704 1.531) 3.406 5.372 ( -1.001 0.546 -0.195) 1.157 5.426 ( 1.050 -3.420 0.972) 3.707 5.926 ( -3.132 -3.004 -0.429) 4.361 5.978 ( -1.412 -3.590 0.927) 3.967 6.097 ( -0.278 0.865 -0.724) 1.161 6.149 ( 0.821 0.329 0.494) 1.013 6.391 ( 0.490 0.077 0.983) 1.101 6.415 ( -0.996 0.553 -0.207) 1.158 6.490 ( 1.651 2.315 -0.565) 2.899 6.568 ( 1.198 0.553 -0.085) 1.322 6.703 ( -1.204 -0.508 0.013) 1.307 6.738 ( -1.265 -0.321 -0.255) 1.330 10.699 ( -3.285 -0.945 -1.772) 3.851 10.813 ( -2.361 -3.895 0.798) 4.624 11.618 ( -0.894 0.043 -0.434) 0.994 11.668 ( 0.032 0.820 0.621) 1.029 12.355 ( -0.328 0.366 -0.395) 0.630 12.554 ( -2.915 1.645 4.489) 5.599 12.754 ( 0.534 1.835 -5.384) 5.713 12.794 ( 0.371 2.276 -0.883) 2.470 12.955 ( 0.481 3.306 2.085) 3.938 13.010 ( 0.997 2.819 0.162) 2.995 13.426 ( 0.329 1.069 -2.104) 2.383 13.699 ( 3.938 -1.959 2.499) 5.059 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -6.670 -2.434 -1.394) 7.236 0.665 ( -1.410 10.423 -4.958) 11.628 0.803 ( -4.958 7.994 -2.116) 9.642 0.989 ( -3.707 8.581 0.868) 9.388 1.060 ( -0.285 3.297 -1.628) 3.688 1.165 ( -5.755 8.577 1.167) 10.395 1.240 ( -3.282 4.003 4.553) 6.894 1.246 ( -0.953 3.367 -2.019) 4.040 1.337 ( -1.479 1.241 -1.757) 2.610 1.419 ( -5.472 5.693 -2.324) 8.231 1.496 ( 5.137 -0.693 5.238) 7.369 1.630 ( 3.199 -5.493 0.963) 6.429 1.738 ( 5.460 -2.593 2.214) 6.438 1.773 ( 1.001 -0.598 0.241) 1.191 1.866 ( -0.260 -1.880 2.172) 2.884 1.993 ( -2.222 -2.802 -3.285) 4.856 2.063 ( -0.494 -1.848 -2.425) 3.089 2.133 ( 1.510 1.998 3.595) 4.381 2.233 ( 2.487 2.284 0.948) 3.507 2.279 ( 3.296 5.113 3.141) 6.846 2.315 ( 1.866 -2.415 -2.837) 4.167 2.368 ( -0.004 2.179 -5.894) 6.284 2.447 ( -4.896 -0.698 0.222) 4.951 2.474 ( 4.036 -2.655 -0.264) 4.838 2.510 ( -0.545 0.488 3.648) 3.720 2.673 ( 3.161 -2.001 -1.186) 3.924 2.769 ( 3.984 -1.696 1.148) 4.480 2.824 ( 1.431 -0.503 2.724) 3.117 2.856 ( 4.745 -3.889 1.578) 6.335 3.013 ( -2.772 0.570 0.875) 2.962 3.045 ( -3.994 -0.492 -5.049) 6.457 3.128 ( -0.730 -5.522 -1.313) 5.723 3.194 ( -1.983 -1.379 1.973) 3.119 3.240 ( 2.238 1.197 -2.881) 3.840 3.339 ( -2.697 -1.685 3.378) 4.639 3.352 ( -2.236 -1.338 -0.513) 2.655 3.398 ( -1.958 -1.335 -0.412) 2.406 3.534 ( -1.619 0.390 1.458) 2.213 3.567 ( -1.089 1.476 -1.229) 2.208 3.644 ( -0.227 -0.951 -1.725) 1.983 3.691 ( 2.196 -1.359 -0.769) 2.694 3.731 ( 0.820 2.257 -1.246) 2.705 3.763 ( -0.583 -2.488 1.791) 3.120 3.820 ( -0.209 -0.324 -0.553) 0.674 3.844 ( -1.671 -0.819 -0.196) 1.871 3.922 ( 2.065 2.164 0.468) 3.027 3.970 ( 1.739 0.539 1.404) 2.299 3.997 ( 2.710 1.314 0.288) 3.025 4.061 ( -1.684 0.860 1.258) 2.271 4.175 ( -4.212 -1.765 -1.107) 4.699 4.227 ( 0.508 1.683 -0.480) 1.822 4.279 ( -3.243 -2.292 -0.450) 3.997 4.320 ( 2.460 2.508 -0.607) 3.565 4.366 ( 0.143 1.836 1.089) 2.140 4.423 ( 3.070 1.957 1.201) 3.834 4.471 ( 0.824 2.065 -0.343) 2.249 4.568 ( -1.701 2.419 2.092) 3.623 4.626 ( -0.954 0.728 -0.216) 1.220 4.750 ( -0.820 0.476 -1.240) 1.561 4.889 ( 1.776 -0.526 -0.129) 1.856 4.935 ( 0.561 -2.785 1.009) 3.014 4.993 ( -1.817 -2.654 -0.750) 3.302 5.084 ( 0.434 1.060 0.696) 1.341 5.116 ( 0.995 0.788 -1.684) 2.108 5.237 ( -0.165 0.184 -1.656) 1.674 5.322 ( -0.359 2.445 0.322) 2.492 5.411 ( 1.484 -3.607 -0.066) 3.901 5.499 ( 1.105 -4.376 1.527) 4.765 5.939 ( -1.268 -4.392 -0.086) 4.573 6.032 ( 1.179 -3.289 2.326) 4.197 6.079 ( -0.056 -0.144 -1.850) 1.857 6.157 ( 0.420 -0.037 -0.003) 0.422 6.380 ( -2.193 0.198 -1.219) 2.516 6.398 ( 0.370 1.159 0.536) 1.329 6.476 ( 0.942 2.097 0.518) 2.357 6.554 ( 0.139 2.962 -0.708) 3.049 6.702 ( -0.864 -1.536 0.164) 1.770 6.728 ( -0.987 -0.990 -0.415) 1.458 10.653 ( -3.380 -1.578 -4.021) 5.485 10.860 ( -0.811 -6.028 1.315) 6.223 11.596 ( -0.732 0.964 -0.223) 1.231 11.663 ( -0.085 0.056 0.825) 0.831 12.344 ( -0.867 -0.172 -0.389) 0.966 12.486 ( -3.380 3.395 3.976) 6.226 12.692 ( -0.369 3.956 -4.721) 6.171 12.754 ( -0.618 2.252 -0.613) 2.414 12.913 ( -0.073 5.027 1.566) 5.266 12.984 ( -0.598 1.521 0.402) 1.684 13.396 ( -0.144 2.404 -1.624) 2.905 13.804 ( 4.966 -1.803 2.797) 5.978 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 0.000 8.311 0.000) 8.311 0.494 ( 0.000 14.107 0.000) 14.107 0.679 ( 0.000 1.043 0.000) 1.043 0.804 ( 0.000 26.764 0.000) 26.764 0.862 ( 0.000 5.069 0.000) 5.069 1.051 ( -0.000 -0.995 -0.000) 0.995 1.190 ( 0.000 2.478 0.000) 2.478 1.199 ( 0.000 0.390 0.000) 0.390 1.329 ( -0.000 -0.768 -0.000) 0.768 1.357 ( -0.000 -3.401 -0.000) 3.401 1.581 ( -0.000 -0.122 -0.000) 0.122 1.724 ( -0.000 -1.635 -0.000) 1.635 1.843 ( -0.000 -6.319 -0.000) 6.319 1.847 ( 0.000 0.832 0.000) 0.832 1.881 ( -0.000 -7.165 -0.000) 7.165 1.977 ( -0.000 -1.877 -0.000) 1.877 2.105 ( 0.000 3.715 0.000) 3.715 2.108 ( -0.000 -4.557 -0.000) 4.557 2.196 ( 0.000 6.401 0.000) 6.401 2.248 ( 0.000 1.704 0.000) 1.704 2.350 ( -0.000 -1.888 -0.000) 1.888 2.366 ( 0.000 1.124 0.000) 1.124 2.394 ( 0.000 2.367 0.000) 2.367 2.460 ( -0.000 -0.514 -0.000) 0.514 2.612 ( -0.000 -5.671 -0.000) 5.671 2.727 ( -0.000 -0.813 -0.000) 0.813 2.834 ( -0.000 -1.364 -0.000) 1.364 2.857 ( -0.000 -0.677 -0.000) 0.677 2.947 ( -0.000 -1.522 -0.000) 1.522 2.984 ( 0.000 0.501 0.000) 0.501 3.054 ( -0.000 -4.359 -0.000) 4.359 3.158 ( -0.000 -0.057 -0.000) 0.057 3.197 ( -0.000 -1.991 -0.000) 1.991 3.203 ( 0.000 3.215 0.000) 3.215 3.337 ( 0.000 2.100 0.000) 2.100 3.344 ( -0.000 -3.147 -0.000) 3.147 3.402 ( -0.000 -2.379 -0.000) 2.379 3.518 ( 0.000 0.616 0.000) 0.616 3.536 ( 0.000 0.425 0.000) 0.425 3.654 ( -0.000 -1.721 -0.000) 1.721 3.691 ( 0.000 4.150 0.000) 4.150 3.719 ( 0.000 0.660 0.000) 0.660 3.789 ( -0.000 -3.677 -0.000) 3.677 3.831 ( -0.000 -1.989 -0.000) 1.989 3.845 ( -0.000 -1.824 -0.000) 1.824 3.912 ( 0.000 2.457 0.000) 2.457 4.000 ( -0.000 -0.747 -0.000) 0.747 4.032 ( 0.000 1.655 0.000) 1.655 4.044 ( -0.000 -0.999 -0.000) 0.999 4.073 ( 0.000 3.651 0.000) 3.651 4.216 ( 0.000 2.554 0.000) 2.554 4.276 ( -0.000 -2.306 -0.000) 2.306 4.276 ( 0.000 4.983 0.000) 4.983 4.348 ( 0.000 1.596 0.000) 1.596 4.450 ( 0.000 2.134 0.000) 2.134 4.464 ( -0.000 -0.418 -0.000) 0.418 4.507 ( 0.000 3.272 0.000) 3.272 4.604 ( 0.000 0.518 0.000) 0.518 4.739 ( 0.000 0.400 0.000) 0.400 4.940 ( -0.000 -2.741 -0.000) 2.741 4.955 ( -0.000 -1.723 -0.000) 1.723 5.021 ( -0.000 -2.820 -0.000) 2.820 5.081 ( 0.000 0.401 0.000) 0.401 5.095 ( 0.000 2.226 0.000) 2.226 5.234 ( -0.000 -0.202 -0.000) 0.202 5.283 ( 0.000 3.075 0.000) 3.075 5.460 ( -0.000 -1.880 -0.000) 1.880 5.586 ( -0.000 -5.344 -0.000) 5.344 5.994 ( -0.000 -4.576 -0.000) 4.576 6.048 ( 0.000 1.258 0.000) 1.258 6.150 ( -0.000 -6.221 -0.000) 6.221 6.162 ( -0.000 -0.342 -0.000) 0.342 6.346 ( 0.000 0.143 0.000) 0.143 6.367 ( 0.000 3.406 0.000) 3.406 6.474 ( 0.000 0.626 0.000) 0.626 6.493 ( 0.000 4.184 0.000) 4.184 6.713 ( -0.000 -1.271 -0.000) 1.271 6.732 ( -0.000 -0.854 -0.000) 0.854 10.616 ( -0.000 -0.229 -0.000) 0.229 10.944 ( -0.000 -6.226 -0.000) 6.226 11.574 ( 0.000 1.272 0.000) 1.272 11.671 ( -0.000 -0.813 -0.000) 0.813 12.331 ( 0.000 0.357 0.000) 0.357 12.411 ( 0.000 3.528 0.000) 3.528 12.626 ( 0.000 3.330 0.000) 3.330 12.723 ( 0.000 1.253 0.000) 1.253 12.840 ( 0.000 5.144 0.000) 5.144 12.957 ( 0.000 1.813 0.000) 1.813 13.354 ( 0.000 2.791 0.000) 2.791 13.898 ( -0.000 -2.868 -0.000) 2.868 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.421 0.000 1.082) 1.161 0.905 ( 2.449 0.000 -1.569) 2.908 0.979 ( 6.862 0.000 -0.728) 6.901 1.050 ( 7.687 0.000 3.283) 8.359 1.186 ( 5.641 0.000 -2.650) 6.232 1.270 ( 1.400 0.000 0.655) 1.546 1.356 ( 2.858 0.000 2.738) 3.957 1.463 ( 5.777 0.000 -1.065) 5.874 1.476 ( 2.761 0.000 -2.058) 3.443 1.555 ( 1.974 0.000 3.391) 3.923 1.606 ( -7.449 -0.000 -7.242) 10.389 1.622 ( 2.200 0.000 3.378) 4.032 1.799 ( 1.481 0.000 8.076) 8.211 1.812 ( 1.256 0.000 -0.449) 1.334 1.889 ( -1.314 -0.000 -2.564) 2.881 1.938 ( 2.029 0.000 2.987) 3.611 2.092 ( -4.879 -0.000 -3.193) 5.831 2.119 ( -3.720 -0.000 -1.117) 3.884 2.143 ( -1.687 -0.000 3.525) 3.908 2.252 ( -0.245 -0.000 -6.795) 6.799 2.295 ( 1.000 0.000 -2.161) 2.381 2.387 ( 3.026 0.000 -1.160) 3.241 2.398 ( 6.518 0.000 -0.673) 6.553 2.472 ( 0.658 0.000 -0.720) 0.976 2.476 ( 5.623 0.000 -0.481) 5.643 2.564 ( -0.552 -0.000 1.877) 1.957 2.703 ( -0.964 -0.000 -4.506) 4.608 2.704 ( -3.746 -0.000 6.467) 7.474 2.894 ( -1.016 -0.000 1.818) 2.083 2.907 ( -1.632 -0.000 -0.612) 1.743 2.993 ( -3.713 -0.000 0.127) 3.715 3.066 ( -1.011 -0.000 1.713) 1.989 3.166 ( 2.069 0.000 -2.616) 3.335 3.284 ( -1.578 -0.000 4.087) 4.381 3.348 ( -4.629 -0.000 -5.245) 6.996 3.379 ( -5.270 -0.000 4.485) 6.920 3.478 ( -0.811 -0.000 2.656) 2.777 3.525 ( -7.005 -0.000 -3.395) 7.784 3.550 ( -1.407 -0.000 0.870) 1.654 3.556 ( 1.725 0.000 1.694) 2.418 3.650 ( 2.735 0.000 0.049) 2.736 3.679 ( -0.330 -0.000 0.732) 0.803 3.746 ( 0.438 0.000 -5.166) 5.184 3.803 ( 1.506 0.000 0.381) 1.553 3.875 ( -0.862 -0.000 -2.492) 2.637 3.939 ( 0.246 0.000 5.107) 5.113 3.959 ( 3.480 0.000 -4.313) 5.542 4.033 ( -0.275 -0.000 -0.411) 0.495 4.109 ( 0.760 0.000 -2.281) 2.404 4.135 ( 4.431 0.000 2.601) 5.138 4.252 ( 0.317 0.000 2.558) 2.577 4.320 ( -3.241 -0.000 -0.930) 3.372 4.329 ( -3.062 -0.000 1.705) 3.505 4.410 ( 0.970 0.000 -1.109) 1.474 4.441 ( 3.638 0.000 -0.668) 3.698 4.475 ( -0.725 -0.000 -2.085) 2.208 4.540 ( 0.926 0.000 3.871) 3.980 4.676 ( 2.644 0.000 -3.365) 4.280 4.755 ( 0.635 0.000 1.507) 1.635 4.832 ( 0.742 0.000 -1.495) 1.668 4.947 ( -0.987 -0.000 -0.263) 1.021 4.948 ( -0.794 -0.000 -1.806) 1.973 5.102 ( -0.540 -0.000 -1.678) 1.763 5.154 ( -3.159 -0.000 6.267) 7.019 5.208 ( -0.606 -0.000 1.511) 1.628 5.281 ( 1.822 0.000 0.101) 1.824 5.346 ( -3.249 -0.000 -2.755) 4.260 5.424 ( -1.226 -0.000 -0.306) 1.264 5.917 ( -3.871 -0.000 1.542) 4.167 5.961 ( -5.841 -0.000 -1.529) 6.038 6.115 ( 0.540 0.000 0.137) 0.557 6.144 ( 1.536 0.000 0.083) 1.538 6.386 ( 0.264 0.000 0.576) 0.634 6.411 ( 3.230 0.000 -0.214) 3.237 6.512 ( 4.392 0.000 2.013) 4.832 6.517 ( -1.731 -0.000 -1.766) 2.473 6.737 ( -1.558 -0.000 -0.489) 1.633 6.762 ( -0.833 -0.000 0.227) 0.864 10.738 ( -3.933 -0.000 4.092) 5.676 10.813 ( -5.138 -0.000 -3.341) 6.129 11.616 ( -0.057 -0.000 -0.352) 0.356 11.688 ( 0.664 0.000 0.274) 0.719 12.400 ( -1.688 -0.000 -2.163) 2.744 12.567 ( 0.766 0.000 6.010) 6.059 12.750 ( 3.369 0.000 -4.335) 5.490 12.798 ( 3.315 0.000 1.028) 3.471 13.030 ( 3.460 0.000 3.902) 5.215 13.097 ( -0.233 -0.000 -6.693) 6.697 13.427 ( 2.413 0.000 0.950) 2.593 13.540 ( 3.533 0.000 0.829) 3.629 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -2.147 8.406 -1.431) 8.793 0.903 ( -2.071 0.020 0.354) 2.102 1.071 ( 3.419 -2.328 0.733) 4.201 1.199 ( 7.640 2.852 3.196) 8.759 1.242 ( 4.311 3.419 -0.743) 5.552 1.245 ( -0.192 1.817 -3.051) 3.556 1.386 ( -1.653 5.944 -3.383) 7.037 1.428 ( 2.808 2.050 1.484) 3.780 1.455 ( -0.592 3.468 1.020) 3.663 1.527 ( -0.462 1.199 0.139) 1.293 1.642 ( -0.238 1.674 3.676) 4.047 1.645 ( 3.826 0.840 -0.006) 3.917 1.771 ( -3.797 4.247 6.098) 8.345 1.806 ( 0.337 9.084 -2.122) 9.334 1.866 ( 5.379 -3.361 -2.127) 6.690 2.007 ( -4.917 -1.311 -4.938) 7.090 2.017 ( 3.528 -3.538 1.887) 5.341 2.095 ( -1.664 0.988 -0.565) 2.016 2.157 ( 0.835 -5.088 2.910) 5.921 2.210 ( 0.789 1.380 -2.499) 2.962 2.309 ( -0.286 -2.357 -2.807) 3.677 2.403 ( 3.048 3.301 -2.202) 5.003 2.455 ( -0.642 -0.441 0.520) 0.936 2.520 ( -0.954 -3.321 3.270) 4.757 2.544 ( 6.209 2.882 1.010) 6.920 2.562 ( -0.976 -0.904 -1.907) 2.325 2.690 ( 1.564 1.854 1.562) 2.885 2.730 ( 0.876 -1.014 -0.370) 1.390 2.855 ( -0.688 0.926 1.845) 2.177 2.888 ( -2.103 -2.419 0.235) 3.214 2.964 ( -3.358 -3.106 0.549) 4.607 3.030 ( -3.351 -1.127 -0.482) 3.568 3.206 ( 0.665 -1.332 -2.847) 3.213 3.243 ( -6.149 -1.081 -1.451) 6.410 3.262 ( -3.732 -1.077 2.577) 4.661 3.314 ( -3.799 -1.408 1.955) 4.499 3.421 ( -4.768 -0.408 -2.018) 5.193 3.525 ( 3.364 -0.632 1.315) 3.666 3.548 ( -0.705 -1.607 0.449) 1.811 3.614 ( 2.663 -0.595 3.563) 4.488 3.671 ( 1.436 0.646 1.124) 1.935 3.693 ( 1.491 1.058 -2.195) 2.857 3.741 ( 0.164 -1.417 -2.716) 3.067 3.811 ( -0.704 -1.270 -1.367) 1.994 3.878 ( 2.808 1.716 0.041) 3.291 3.960 ( 2.293 2.004 -0.279) 3.058 3.973 ( 0.561 0.225 -0.401) 0.725 4.033 ( 0.681 -0.168 -2.578) 2.672 4.112 ( -0.006 -1.485 -1.105) 1.851 4.164 ( -1.189 2.086 1.674) 2.928 4.231 ( -1.528 1.617 1.514) 2.691 4.276 ( -3.507 -0.294 1.457) 3.809 4.312 ( -0.980 -2.825 -0.371) 3.013 4.406 ( 1.052 1.058 1.291) 1.973 4.439 ( -0.868 0.885 -1.325) 1.815 4.499 ( 0.112 -1.998 -0.361) 2.034 4.590 ( 4.180 0.972 2.398) 4.916 4.707 ( 3.414 2.442 -2.740) 5.013 4.757 ( 0.474 -0.336 1.590) 1.693 4.855 ( 0.368 -1.107 -0.951) 1.505 4.905 ( 0.081 1.790 -0.440) 1.845 4.960 ( -0.953 -1.650 -0.856) 2.089 5.079 ( -0.866 0.197 -1.707) 1.924 5.118 ( -2.954 -0.113 3.003) 4.214 5.225 ( -0.097 -2.948 1.038) 3.127 5.283 ( -1.235 1.037 -1.140) 1.975 5.341 ( 1.704 -2.268 -0.198) 2.844 5.401 ( -1.343 0.487 0.081) 1.431 5.867 ( -4.498 -0.955 -0.080) 4.598 5.888 ( -3.838 -2.507 0.176) 4.588 6.117 ( 0.115 0.508 -0.154) 0.543 6.163 ( 1.130 0.459 0.273) 1.250 6.395 ( 0.435 0.136 1.342) 1.418 6.419 ( -1.992 -0.006 -0.755) 2.130 6.517 ( 2.600 0.011 -1.721) 3.117 6.579 ( 3.542 0.306 1.413) 3.826 6.704 ( -2.098 0.262 -0.188) 2.123 6.742 ( -1.566 0.326 0.038) 1.600 10.691 ( -3.915 0.184 1.289) 4.125 10.732 ( -4.775 -1.934 -1.362) 5.329 11.613 ( -0.238 -0.201 -0.479) 0.572 11.693 ( 0.382 0.693 0.417) 0.894 12.368 ( -0.799 0.334 -1.975) 2.157 12.593 ( -0.586 0.986 7.528) 7.615 12.784 ( 3.569 0.569 -5.098) 6.249 12.838 ( 1.865 0.755 0.563) 2.089 13.039 ( -0.434 2.629 -3.337) 4.270 13.084 ( 1.971 1.437 0.922) 2.608 13.454 ( 1.865 1.206 -0.114) 2.224 13.623 ( 3.519 -2.757 1.559) 4.734 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -2.635 11.412 -1.075) 11.762 0.853 ( -1.976 2.531 -0.689) 3.284 1.038 ( -2.191 8.543 -1.276) 8.911 1.191 ( 1.542 7.603 0.406) 7.768 1.216 ( -0.266 -1.129 -1.465) 1.869 1.253 ( -0.672 5.873 -0.767) 5.961 1.297 ( 1.819 1.075 0.652) 2.211 1.389 ( -0.610 7.216 -0.371) 7.252 1.442 ( 0.769 4.312 4.674) 6.405 1.513 ( 2.093 1.166 1.856) 3.031 1.545 ( 0.679 10.512 -1.114) 10.593 1.652 ( -3.569 4.788 -1.946) 6.281 1.675 ( -0.580 -1.362 1.228) 1.923 1.785 ( 3.106 -1.958 2.956) 4.714 1.943 ( 2.391 0.736 -2.769) 3.732 2.001 ( 1.334 2.927 -1.378) 3.500 2.035 ( -1.719 -2.313 -3.083) 4.221 2.146 ( 5.929 -1.129 -0.034) 6.036 2.218 ( 1.438 -1.020 3.549) 3.963 2.244 ( 1.064 -0.770 2.181) 2.546 2.335 ( 0.790 -4.462 -1.662) 4.827 2.370 ( -1.021 1.881 2.293) 3.136 2.455 ( -2.994 0.843 -2.281) 3.857 2.470 ( -3.008 5.195 0.034) 6.003 2.553 ( 1.086 -2.881 1.213) 3.309 2.609 ( 2.335 -1.140 -3.028) 3.990 2.703 ( 2.351 -0.925 0.553) 2.586 2.773 ( 3.400 -1.485 1.674) 4.070 2.849 ( 0.005 1.884 3.235) 3.744 2.937 ( -1.629 -6.791 -3.030) 7.613 2.948 ( -3.439 -3.774 -0.802) 5.168 3.031 ( -0.912 -2.173 2.401) 3.364 3.127 ( -6.577 -2.709 -2.786) 7.639 3.223 ( -3.858 -3.141 -0.609) 5.012 3.262 ( 1.129 -1.035 1.032) 1.847 3.321 ( -0.690 -2.374 0.530) 2.529 3.375 ( -2.149 -1.140 -0.375) 2.461 3.547 ( -0.382 0.029 0.791) 0.879 3.589 ( 1.531 -0.317 0.872) 1.790 3.652 ( 1.656 1.652 -0.710) 2.444 3.676 ( 1.929 1.439 -0.602) 2.481 3.704 ( 1.038 -1.185 -0.603) 1.687 3.764 ( 0.250 -1.486 0.999) 1.808 3.813 ( -0.721 -1.295 -1.018) 1.798 3.879 ( 1.104 3.671 0.269) 3.843 3.950 ( 0.470 0.731 -0.502) 1.004 3.986 ( 0.044 0.189 -0.207) 0.284 4.034 ( 2.256 1.474 -1.168) 2.937 4.103 ( -1.943 2.205 0.937) 3.085 4.133 ( -0.165 -1.340 -1.265) 1.850 4.206 ( -1.982 -2.207 0.063) 2.967 4.238 ( -3.285 -0.227 2.027) 3.867 4.335 ( 1.816 -1.301 -1.138) 2.507 4.421 ( -2.196 -1.854 0.910) 3.015 4.432 ( 3.187 2.039 1.343) 4.014 4.524 ( 0.272 -1.824 -0.175) 1.852 4.602 ( 1.510 4.986 0.844) 5.278 4.694 ( 1.957 3.185 -0.666) 3.797 4.785 ( -0.909 1.099 -1.442) 2.028 4.852 ( 0.286 -2.404 1.033) 2.632 4.903 ( 0.818 0.617 -0.711) 1.247 4.945 ( -1.993 -0.182 0.109) 2.004 5.085 ( 0.447 -1.537 0.146) 1.607 5.104 ( -0.355 -1.175 -0.865) 1.502 5.251 ( -0.427 0.613 -1.068) 1.303 5.290 ( 0.738 -4.749 1.044) 4.918 5.370 ( -1.014 1.115 -0.022) 1.507 5.397 ( 0.741 -2.704 0.460) 2.841 5.833 ( -2.665 -3.126 -0.464) 4.134 5.902 ( -1.237 -4.813 0.870) 5.045 6.104 ( -0.209 1.073 -0.278) 1.128 6.168 ( 0.521 0.727 0.235) 0.924 6.376 ( -2.512 -0.144 -1.333) 2.848 6.406 ( 0.416 0.021 1.105) 1.181 6.541 ( 1.892 1.810 -0.695) 2.709 6.623 ( 2.715 1.371 1.087) 3.230 6.674 ( -1.516 -0.450 -0.063) 1.583 6.709 ( -1.951 0.003 -0.337) 1.979 10.631 ( -3.158 -0.279 -0.807) 3.271 10.718 ( -2.356 -4.171 0.387) 4.806 11.609 ( -0.178 0.107 -0.231) 0.310 11.685 ( 0.035 1.170 0.302) 1.209 12.350 ( -0.240 0.377 -1.207) 1.287 12.577 ( -1.271 2.899 5.178) 6.069 12.792 ( 2.318 3.003 -3.041) 4.862 12.830 ( 0.282 2.904 -1.597) 3.327 12.993 ( -0.641 0.895 -0.473) 1.198 13.072 ( 0.786 4.217 0.494) 4.318 13.452 ( 0.839 2.015 -0.644) 2.276 13.720 ( 2.627 -3.648 1.458) 4.726 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 6.943 0.000) 6.943 0.767 ( 0.000 7.768 0.000) 7.768 0.884 ( 0.000 9.773 0.000) 9.773 1.080 ( 0.000 8.903 0.000) 8.903 1.150 ( 0.000 6.689 0.000) 6.689 1.215 ( 0.000 5.650 0.000) 5.650 1.274 ( 0.000 3.411 0.000) 3.411 1.277 ( 0.000 4.054 0.000) 4.054 1.371 ( 0.000 9.273 0.000) 9.273 1.451 ( 0.000 0.821 0.000) 0.821 1.562 ( -0.000 -0.715 -0.000) 0.715 1.574 ( 0.000 0.174 0.000) 0.174 1.738 ( -0.000 -5.610 -0.000) 5.610 1.848 ( -0.000 -1.226 -0.000) 1.226 1.876 ( 0.000 11.037 0.000) 11.037 1.954 ( 0.000 1.148 0.000) 1.148 2.025 ( -0.000 -1.503 -0.000) 1.503 2.233 ( 0.000 3.806 0.000) 3.806 2.269 ( -0.000 -2.612 -0.000) 2.612 2.274 ( 0.000 0.169 0.000) 0.169 2.288 ( -0.000 -2.351 -0.000) 2.351 2.387 ( -0.000 -1.122 -0.000) 1.122 2.412 ( 0.000 1.403 0.000) 1.403 2.453 ( -0.000 -3.499 -0.000) 3.499 2.542 ( 0.000 3.739 0.000) 3.739 2.675 ( -0.000 -2.796 -0.000) 2.796 2.742 ( -0.000 -4.256 -0.000) 4.256 2.856 ( 0.000 0.530 0.000) 0.530 2.883 ( -0.000 -4.740 -0.000) 4.740 2.921 ( -0.000 -4.074 -0.000) 4.074 3.003 ( 0.000 0.706 0.000) 0.706 3.035 ( -0.000 -5.766 -0.000) 5.766 3.130 ( -0.000 -4.118 -0.000) 4.118 3.221 ( -0.000 -2.819 -0.000) 2.819 3.292 ( -0.000 -0.549 -0.000) 0.549 3.345 ( -0.000 -1.938 -0.000) 1.938 3.371 ( -0.000 -0.656 -0.000) 0.656 3.537 ( 0.000 1.080 0.000) 1.080 3.584 ( 0.000 1.804 0.000) 1.804 3.637 ( 0.000 1.008 0.000) 1.008 3.705 ( -0.000 -1.446 -0.000) 1.446 3.723 ( -0.000 -0.834 -0.000) 0.834 3.775 ( 0.000 0.798 0.000) 0.798 3.820 ( -0.000 -0.984 -0.000) 0.984 3.834 ( 0.000 3.052 0.000) 3.052 3.951 ( 0.000 0.365 0.000) 0.365 3.978 ( -0.000 -0.360 -0.000) 0.360 4.044 ( 0.000 0.403 0.000) 0.403 4.066 ( 0.000 2.264 0.000) 2.264 4.129 ( 0.000 0.253 0.000) 0.253 4.214 ( -0.000 -2.283 -0.000) 2.283 4.224 ( -0.000 -0.977 -0.000) 0.977 4.385 ( 0.000 0.133 0.000) 0.133 4.413 ( 0.000 2.618 0.000) 2.618 4.427 ( -0.000 -0.861 -0.000) 0.861 4.545 ( 0.000 4.420 0.000) 4.420 4.558 ( -0.000 -0.943 -0.000) 0.943 4.651 ( 0.000 4.305 0.000) 4.305 4.745 ( 0.000 0.810 0.000) 0.810 4.900 ( -0.000 -0.725 -0.000) 0.725 4.917 ( -0.000 -0.996 -0.000) 0.996 4.930 ( -0.000 -2.928 -0.000) 2.928 5.096 ( 0.000 0.094 0.000) 0.094 5.125 ( -0.000 -0.869 -0.000) 0.869 5.237 ( 0.000 0.636 0.000) 0.636 5.344 ( 0.000 1.527 0.000) 1.527 5.369 ( -0.000 -4.904 -0.000) 4.904 5.446 ( -0.000 -4.136 -0.000) 4.136 5.865 ( -0.000 -4.578 -0.000) 4.578 5.976 ( -0.000 -6.545 -0.000) 6.545 6.085 ( 0.000 1.353 0.000) 1.353 6.163 ( 0.000 0.558 0.000) 0.558 6.349 ( 0.000 0.081 0.000) 0.081 6.412 ( 0.000 0.134 0.000) 0.134 6.519 ( 0.000 2.978 0.000) 2.978 6.613 ( 0.000 3.896 0.000) 3.896 6.675 ( -0.000 -1.404 -0.000) 1.404 6.701 ( -0.000 -1.326 -0.000) 1.326 10.607 ( -0.000 -0.369 -0.000) 0.369 10.770 ( -0.000 -5.987 -0.000) 5.987 11.602 ( 0.000 0.619 0.000) 0.619 11.670 ( 0.000 0.902 0.000) 0.902 12.340 ( 0.000 0.434 0.000) 0.434 12.526 ( 0.000 4.330 0.000) 4.330 12.747 ( 0.000 5.181 0.000) 5.181 12.782 ( 0.000 2.932 0.000) 2.932 12.987 ( 0.000 0.304 0.000) 0.304 13.004 ( 0.000 6.269 0.000) 6.269 13.426 ( 0.000 2.462 0.000) 2.462 13.800 ( -0.000 -4.199 -0.000) 4.199 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -1.597 -0.000 -0.569) 1.696 0.857 ( -2.207 -0.000 -0.592) 2.285 1.102 ( 2.580 0.000 1.541) 3.005 1.196 ( -2.861 -0.000 -3.999) 4.917 1.325 ( 1.662 0.000 1.785) 2.439 1.372 ( 7.967 0.000 -2.490) 8.347 1.399 ( -2.207 -0.000 -1.671) 2.768 1.469 ( -0.227 -0.000 5.665) 5.669 1.504 ( 3.879 0.000 2.097) 4.410 1.551 ( 3.639 0.000 -1.860) 4.087 1.638 ( -5.563 -0.000 5.137) 7.572 1.698 ( -0.672 -0.000 -3.820) 3.878 1.749 ( -2.547 -0.000 -3.552) 4.371 1.838 ( 1.706 0.000 1.383) 2.196 1.911 ( 1.138 0.000 0.085) 1.141 1.960 ( 0.903 0.000 -0.135) 0.913 2.070 ( -2.058 -0.000 -2.304) 3.089 2.107 ( 2.833 0.000 3.321) 4.365 2.145 ( 7.911 0.000 3.594) 8.689 2.205 ( -0.263 -0.000 -0.750) 0.794 2.278 ( -0.533 -0.000 0.082) 0.539 2.410 ( -0.541 -0.000 -0.134) 0.557 2.473 ( -2.483 -0.000 -3.425) 4.231 2.475 ( -0.857 -0.000 -0.162) 0.872 2.527 ( -1.170 -0.000 -0.935) 1.498 2.692 ( 6.430 0.000 3.420) 7.282 2.704 ( -3.821 -0.000 -3.048) 4.888 2.759 ( -0.131 -0.000 3.145) 3.148 2.775 ( 3.548 0.000 -2.340) 4.250 2.872 ( -1.597 -0.000 2.297) 2.797 2.945 ( 0.112 0.000 1.046) 1.052 2.949 ( -4.726 -0.000 -0.741) 4.784 3.097 ( -8.132 -0.000 -4.506) 9.297 3.182 ( -1.731 -0.000 -0.092) 1.734 3.235 ( -0.508 -0.000 1.614) 1.692 3.268 ( -1.196 -0.000 2.270) 2.566 3.358 ( -2.036 -0.000 -1.308) 2.420 3.541 ( 0.163 0.000 0.470) 0.497 3.599 ( 4.396 0.000 1.011) 4.511 3.658 ( 0.794 0.000 5.221) 5.281 3.687 ( 0.955 0.000 0.458) 1.059 3.725 ( 2.088 0.000 -2.736) 3.442 3.738 ( 2.142 0.000 -5.476) 5.880 3.778 ( -1.804 -0.000 2.164) 2.817 3.942 ( 3.069 0.000 0.215) 3.076 3.956 ( -1.784 -0.000 -2.537) 3.102 4.007 ( -0.758 -0.000 -1.684) 1.847 4.044 ( 4.708 0.000 -1.227) 4.865 4.098 ( 0.260 0.000 1.922) 1.939 4.132 ( -3.261 -0.000 0.835) 3.366 4.196 ( -3.974 -0.000 -0.556) 4.013 4.260 ( -2.606 -0.000 1.956) 3.259 4.285 ( 1.261 0.000 -0.795) 1.491 4.374 ( -3.043 -0.000 0.460) 3.077 4.470 ( -0.150 -0.000 0.167) 0.224 4.479 ( 2.076 0.000 0.371) 2.109 4.690 ( 5.170 0.000 2.683) 5.825 4.758 ( 2.493 0.000 -1.830) 3.092 4.787 ( -0.083 -0.000 1.198) 1.201 4.832 ( -0.679 -0.000 -1.863) 1.983 4.910 ( -0.822 -0.000 -1.070) 1.349 4.946 ( 1.007 0.000 0.380) 1.076 5.052 ( -1.613 -0.000 -2.091) 2.641 5.082 ( -1.903 -0.000 1.823) 2.635 5.202 ( -0.207 -0.000 0.442) 0.488 5.268 ( -0.753 -0.000 -0.716) 1.039 5.363 ( 1.889 0.000 0.785) 2.045 5.385 ( -1.084 -0.000 -0.156) 1.095 5.791 ( -3.293 -0.000 -1.032) 3.451 5.828 ( -2.055 -0.000 1.193) 2.376 6.121 ( -0.031 -0.000 -0.154) 0.157 6.180 ( 0.577 0.000 0.177) 0.603 6.374 ( -2.358 -0.000 -1.174) 2.634 6.406 ( 0.265 0.000 1.082) 1.114 6.561 ( 3.049 0.000 -0.797) 3.152 6.635 ( 2.713 0.000 0.902) 2.859 6.669 ( -2.376 -0.000 0.078) 2.377 6.718 ( -1.788 -0.000 -0.114) 1.792 10.635 ( -3.744 -0.000 -1.425) 4.006 10.654 ( -2.345 -0.000 1.286) 2.675 11.610 ( 0.065 0.000 -0.284) 0.292 11.703 ( 0.143 0.000 0.198) 0.244 12.356 ( -0.083 -0.000 -1.296) 1.299 12.618 ( -0.683 -0.000 5.227) 5.271 12.838 ( 4.142 0.000 -2.425) 4.800 12.867 ( 0.798 0.000 0.628) 1.015 13.007 ( -2.414 -0.000 -4.499) 5.105 13.131 ( 1.418 0.000 1.210) 1.864 13.491 ( 1.169 0.000 0.188) 1.184 13.657 ( 2.485 0.000 1.072) 2.706 ======================= Grid point 26 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 9.690 0.000) 9.690 0.848 ( -0.000 -0.277 -0.000) 0.277 1.122 ( 0.000 6.003 0.000) 6.003 1.153 ( -0.000 -3.198 -0.000) 3.198 1.314 ( 0.000 2.724 0.000) 2.724 1.322 ( 0.000 5.343 0.000) 5.343 1.401 ( 0.000 12.280 0.000) 12.280 1.461 ( 0.000 2.261 0.000) 2.261 1.509 ( -0.000 -3.285 -0.000) 3.285 1.540 ( 0.000 6.576 0.000) 6.576 1.648 ( 0.000 1.587 0.000) 1.587 1.650 ( -0.000 -1.023 -0.000) 1.023 1.681 ( 0.000 3.936 0.000) 3.936 1.833 ( 0.000 6.437 0.000) 6.437 1.941 ( -0.000 -6.145 -0.000) 6.145 1.973 ( -0.000 -0.846 -0.000) 0.846 2.026 ( 0.000 2.035 0.000) 2.035 2.194 ( -0.000 -6.693 -0.000) 6.693 2.216 ( -0.000 -2.624 -0.000) 2.624 2.237 ( 0.000 1.390 0.000) 1.390 2.348 ( -0.000 -2.026 -0.000) 2.026 2.361 ( 0.000 1.511 0.000) 1.511 2.437 ( -0.000 -0.088 -0.000) 0.088 2.451 ( 0.000 3.070 0.000) 3.070 2.487 ( -0.000 -2.436 -0.000) 2.436 2.681 ( 0.000 2.456 0.000) 2.456 2.733 ( 0.000 2.187 0.000) 2.187 2.749 ( -0.000 -3.455 -0.000) 3.455 2.857 ( -0.000 -0.415 -0.000) 0.415 2.888 ( 0.000 0.704 0.000) 0.704 2.892 ( -0.000 -4.518 -0.000) 4.518 2.993 ( -0.000 -4.654 -0.000) 4.654 2.998 ( -0.000 -0.984 -0.000) 0.984 3.166 ( -0.000 -0.215 -0.000) 0.215 3.254 ( -0.000 -1.932 -0.000) 1.932 3.280 ( -0.000 -2.155 -0.000) 2.155 3.345 ( -0.000 -0.706 -0.000) 0.706 3.543 ( -0.000 -0.095 -0.000) 0.095 3.629 ( 0.000 1.507 0.000) 1.507 3.683 ( -0.000 -1.615 -0.000) 1.615 3.689 ( 0.000 1.860 0.000) 1.860 3.723 ( 0.000 1.584 0.000) 1.584 3.763 ( -0.000 -0.268 -0.000) 0.268 3.774 ( -0.000 -2.310 -0.000) 2.310 3.921 ( 0.000 1.471 0.000) 1.471 3.960 ( 0.000 0.490 0.000) 0.490 3.991 ( 0.000 0.976 0.000) 0.976 4.067 ( 0.000 1.324 0.000) 1.324 4.119 ( -0.000 -0.598 -0.000) 0.598 4.130 ( 0.000 1.716 0.000) 1.716 4.149 ( -0.000 -2.301 -0.000) 2.301 4.213 ( 0.000 1.330 0.000) 1.330 4.332 ( -0.000 -3.856 -0.000) 3.856 4.352 ( -0.000 -1.405 -0.000) 1.405 4.480 ( -0.000 -0.389 -0.000) 0.389 4.501 ( -0.000 -0.741 -0.000) 0.741 4.694 ( 0.000 6.040 0.000) 6.040 4.775 ( 0.000 0.394 0.000) 0.394 4.775 ( 0.000 2.636 0.000) 2.636 4.822 ( -0.000 -1.780 -0.000) 1.780 4.902 ( -0.000 -0.172 -0.000) 0.172 4.949 ( 0.000 1.416 0.000) 1.416 5.053 ( -0.000 -3.171 -0.000) 3.171 5.079 ( -0.000 -0.978 -0.000) 0.978 5.229 ( -0.000 -3.624 -0.000) 3.624 5.260 ( 0.000 0.040 0.000) 0.040 5.370 ( 0.000 0.571 0.000) 0.571 5.386 ( -0.000 -0.827 -0.000) 0.827 5.775 ( -0.000 -1.859 -0.000) 1.859 5.836 ( -0.000 -3.182 -0.000) 3.182 6.115 ( 0.000 0.764 0.000) 0.764 6.182 ( 0.000 0.497 0.000) 0.497 6.351 ( 0.000 0.066 0.000) 0.066 6.411 ( -0.000 -0.053 -0.000) 0.053 6.581 ( 0.000 1.304 0.000) 1.304 6.648 ( -0.000 -0.515 -0.000) 0.515 6.670 ( -0.000 -0.778 -0.000) 0.778 6.687 ( 0.000 1.507 0.000) 1.507 10.601 ( 0.000 0.009 0.000) 0.009 10.654 ( -0.000 -2.460 -0.000) 2.460 11.609 ( 0.000 0.068 0.000) 0.068 11.699 ( 0.000 0.791 0.000) 0.791 12.352 ( 0.000 0.324 0.000) 0.324 12.611 ( 0.000 1.744 0.000) 1.744 12.858 ( 0.000 2.200 0.000) 2.200 12.859 ( 0.000 2.538 0.000) 2.538 12.976 ( -0.000 -0.832 -0.000) 0.832 13.128 ( 0.000 2.516 0.000) 2.516 13.486 ( 0.000 1.867 0.000) 1.867 13.699 ( -0.000 -2.768 -0.000) 2.768 ======================= Grid point 51 (17/44) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -5.668 -0.000 18.490) 19.340 0.410 ( -5.233 -0.000 18.542) 19.266 0.675 ( 8.009 0.000 26.382) 27.571 0.737 ( 4.330 0.000 -3.947) 5.859 0.760 ( 4.255 0.000 -9.294) 10.222 0.870 ( 0.770 0.000 -10.023) 10.052 0.967 ( -5.573 -0.000 -5.504) 7.833 1.305 ( -5.926 -0.000 -17.608) 18.578 1.396 ( -0.843 -0.000 2.292) 2.442 1.437 ( 2.130 0.000 -0.116) 2.133 1.606 ( 5.504 0.000 10.476) 11.834 1.760 ( -6.293 -0.000 -3.895) 7.401 1.765 ( 0.638 0.000 0.546) 0.840 1.827 ( -1.690 -0.000 -4.895) 5.179 1.933 ( 0.066 0.000 1.860) 1.861 2.018 ( -3.068 -0.000 -4.856) 5.744 2.088 ( 4.009 0.000 0.512) 4.041 2.127 ( 0.951 0.000 -3.257) 3.393 2.192 ( -3.834 -0.000 2.002) 4.326 2.198 ( 2.567 0.000 1.473) 2.960 2.344 ( -0.946 -0.000 2.884) 3.035 2.381 ( 1.261 0.000 3.204) 3.443 2.416 ( 3.168 0.000 -0.892) 3.291 2.439 ( -3.225 -0.000 2.651) 4.175 2.649 ( 3.632 0.000 -1.202) 3.826 2.650 ( -6.826 -0.000 -2.811) 7.382 2.766 ( 2.811 0.000 -0.431) 2.844 2.767 ( 2.060 0.000 -0.888) 2.243 2.913 ( -0.284 -0.000 -2.625) 2.640 2.915 ( -1.739 -0.000 -2.824) 3.317 3.076 ( -2.680 -0.000 4.186) 4.971 3.132 ( 2.680 0.000 -0.338) 2.701 3.198 ( 0.375 0.000 6.083) 6.095 3.303 ( -1.261 -0.000 5.615) 5.755 3.342 ( -0.937 -0.000 -5.566) 5.644 3.404 ( 6.343 0.000 -3.267) 7.135 3.511 ( -0.585 -0.000 1.772) 1.866 3.512 ( -6.373 -0.000 0.960) 6.445 3.553 ( 3.081 0.000 -0.247) 3.091 3.585 ( 1.262 0.000 -3.918) 4.116 3.679 ( -0.262 -0.000 4.148) 4.157 3.782 ( -0.124 -0.000 -3.182) 3.185 3.819 ( -0.062 -0.000 3.396) 3.397 3.875 ( -0.298 -0.000 -0.144) 0.331 3.888 ( -1.372 -0.000 -1.021) 1.710 3.925 ( -2.869 -0.000 -4.289) 5.160 3.976 ( -4.331 -0.000 0.403) 4.350 3.981 ( 7.984 0.000 -0.150) 7.986 4.031 ( 3.826 0.000 1.473) 4.100 4.042 ( -6.299 -0.000 0.476) 6.317 4.145 ( 1.511 0.000 0.374) 1.557 4.147 ( -0.193 -0.000 0.392) 0.437 4.328 ( 1.281 0.000 1.522) 1.989 4.371 ( -4.828 -0.000 -2.111) 5.269 4.407 ( 1.771 0.000 3.347) 3.787 4.438 ( -1.343 -0.000 1.202) 1.802 4.462 ( -1.252 -0.000 -1.245) 1.765 4.510 ( 0.814 0.000 -5.071) 5.136 4.817 ( -0.312 -0.000 5.090) 5.100 4.864 ( -0.726 -0.000 1.273) 1.465 5.011 ( -1.129 -0.000 -2.284) 2.548 5.026 ( 2.771 0.000 -2.951) 4.049 5.083 ( -1.953 -0.000 0.962) 2.177 5.101 ( 1.435 0.000 -0.343) 1.476 5.283 ( -1.547 -0.000 5.006) 5.239 5.395 ( 1.274 0.000 -4.574) 4.748 5.482 ( 0.098 0.000 0.580) 0.588 5.492 ( -0.104 -0.000 -0.049) 0.115 6.066 ( 0.496 0.000 0.080) 0.502 6.067 ( -0.508 -0.000 -0.007) 0.508 6.174 ( 2.009 0.000 0.417) 2.052 6.182 ( -6.217 -0.000 -0.241) 6.221 6.293 ( -0.649 -0.000 0.325) 0.726 6.303 ( 0.664 0.000 -0.495) 0.828 6.498 ( -5.690 -0.000 0.969) 5.772 6.522 ( 15.989 0.000 -1.005) 16.020 6.736 ( -0.619 -0.000 0.215) 0.655 6.741 ( 0.325 0.000 -0.170) 0.367 11.056 ( -5.676 -0.000 1.461) 5.862 11.094 ( 23.612 0.000 -1.705) 23.673 11.586 ( 3.080 0.000 2.628) 4.049 11.650 ( -2.614 -0.000 -2.726) 3.777 12.388 ( 6.049 0.000 1.380) 6.204 12.423 ( -17.012 -0.000 -1.718) 17.099 12.634 ( 0.667 0.000 3.700) 3.759 12.707 ( -2.464 -0.000 -2.171) 3.284 12.773 ( 3.966 0.000 3.297) 5.158 12.875 ( -6.593 -0.000 -5.007) 8.278 13.355 ( -0.305 -0.000 3.377) 3.391 13.423 ( 0.051 0.000 -2.392) 2.393 ======================= Grid point 52 (18/44) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 11.104 -6.229 7.950) 15.010 0.563 ( 3.979 -6.803 14.085) 16.140 0.738 ( 6.965 7.614 -10.014) 14.379 0.800 ( -2.757 -2.964 -16.928) 17.405 0.859 ( 8.061 0.438 1.737) 8.258 0.908 ( 4.860 -2.262 -3.911) 6.635 1.103 ( 11.330 -8.903 21.675) 26.027 1.294 ( 3.751 -4.642 -8.296) 10.220 1.406 ( 2.220 -0.445 -0.237) 2.276 1.445 ( 1.296 2.526 -0.281) 2.853 1.637 ( -3.993 -0.698 -5.164) 6.565 1.670 ( 2.179 4.701 10.204) 11.444 1.742 ( -3.447 3.761 -1.577) 5.340 1.782 ( 1.107 0.020 -1.272) 1.686 1.927 ( -3.356 2.247 -1.191) 4.211 1.934 ( -1.547 0.948 -1.134) 2.140 2.089 ( 1.029 2.629 0.036) 2.824 2.134 ( 0.984 0.127 -2.671) 2.849 2.168 ( -0.677 -1.075 0.477) 1.358 2.252 ( -0.870 0.283 0.658) 1.127 2.311 ( -0.773 -0.960 2.855) 3.109 2.370 ( -0.651 0.449 -1.732) 1.903 2.387 ( -4.351 0.899 -2.428) 5.063 2.485 ( -1.130 -0.526 2.332) 2.644 2.544 ( -4.511 -2.261 -0.505) 5.071 2.669 ( -3.647 1.459 0.479) 3.958 2.776 ( 1.434 0.762 -0.845) 1.830 2.813 ( 3.674 -2.267 -3.017) 5.267 2.895 ( -1.236 -0.239 -0.137) 1.266 2.953 ( 1.118 -2.634 0.148) 2.865 3.025 ( -1.021 0.885 1.360) 1.917 3.160 ( 1.113 -0.005 -1.429) 1.811 3.196 ( -5.452 -1.958 3.898) 6.982 3.272 ( -2.350 0.194 -1.823) 2.981 3.358 ( 4.399 0.380 2.579) 5.114 3.380 ( -1.791 0.534 -1.134) 2.186 3.479 ( -0.267 1.420 0.209) 1.460 3.521 ( 2.175 0.532 -0.670) 2.337 3.601 ( 1.076 -0.288 -2.001) 2.290 3.611 ( 2.416 -1.285 0.388) 2.764 3.695 ( -0.740 -0.758 2.113) 2.364 3.769 ( -0.979 -0.898 -4.632) 4.819 3.792 ( -2.279 1.551 4.870) 5.597 3.858 ( 1.441 2.920 -0.870) 3.370 3.876 ( -1.296 0.327 1.248) 1.829 3.890 ( 0.133 -0.498 -0.519) 0.731 3.958 ( -0.001 -0.505 -2.585) 2.634 3.989 ( 0.099 3.216 1.405) 3.511 4.017 ( -1.462 -1.554 0.894) 2.313 4.139 ( 0.355 -3.679 -1.859) 4.137 4.168 ( 4.874 -2.293 -0.830) 5.450 4.258 ( 8.005 -0.240 0.637) 8.034 4.329 ( -0.233 0.230 -0.283) 0.433 4.348 ( -0.316 0.897 2.085) 2.292 4.395 ( -2.766 -0.931 0.821) 3.032 4.427 ( -1.615 -1.414 -0.417) 2.187 4.475 ( 2.079 -1.185 2.582) 3.521 4.539 ( 2.080 -1.726 -4.159) 4.960 4.818 ( -1.106 1.065 3.736) 4.039 4.864 ( -0.767 -1.046 -0.103) 1.302 4.982 ( -1.192 0.735 -0.952) 1.693 5.038 ( -0.935 0.403 -0.528) 1.147 5.074 ( 1.370 -0.370 -1.276) 1.909 5.108 ( 0.462 0.032 0.153) 0.488 5.294 ( -1.195 -1.599 4.566) 4.984 5.376 ( 0.057 2.551 0.345) 2.575 5.452 ( -1.171 0.393 0.430) 1.308 5.472 ( -2.837 0.544 -3.635) 4.643 6.043 ( 0.139 2.663 1.421) 3.022 6.057 ( 0.668 2.382 -0.654) 2.559 6.128 ( -2.497 -1.088 1.320) 3.027 6.173 ( -2.353 0.917 0.221) 2.535 6.311 ( -0.205 -3.052 0.036) 3.059 6.345 ( 2.513 -1.993 0.277) 3.220 6.410 ( -3.774 -0.878 -2.048) 4.383 6.606 ( 1.947 3.076 -2.285) 4.299 6.734 ( 0.617 0.742 -0.119) 0.972 6.749 ( 0.926 0.320 -0.239) 1.008 10.917 ( -5.266 3.464 -5.598) 8.430 11.075 ( -3.149 12.199 2.382) 12.822 11.619 ( 0.726 0.748 -0.581) 1.193 11.626 ( 1.078 1.310 1.637) 2.358 12.299 ( 1.714 -0.376 -1.115) 2.079 12.466 ( 2.453 -0.326 3.476) 4.267 12.697 ( -0.465 -2.832 -1.471) 3.225 12.702 ( 2.389 -2.299 3.640) 4.923 12.850 ( 4.930 1.863 -2.101) 5.674 12.884 ( 4.829 0.301 0.085) 4.839 13.408 ( -0.264 -4.913 5.062) 7.059 13.500 ( -0.523 -9.062 -6.348) 11.076 ======================= Grid point 53 (19/44) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 3.291 5.217 -5.293) 8.128 0.748 ( 6.875 2.984 -2.930) 8.047 0.811 ( 2.903 -5.297 -7.462) 9.600 0.859 ( 6.790 -10.558 7.502) 14.624 0.985 ( 7.856 0.659 2.189) 8.181 1.029 ( 7.101 -6.574 -3.081) 10.156 1.334 ( 1.102 2.111 -1.720) 2.937 1.375 ( -1.420 -0.176 -2.456) 2.843 1.413 ( 2.961 -4.400 10.206) 11.502 1.480 ( 4.833 0.365 -0.663) 4.892 1.606 ( -5.101 2.673 2.172) 6.155 1.664 ( 2.685 3.018 6.566) 7.709 1.707 ( 4.889 5.789 0.959) 7.638 1.764 ( 1.174 -0.287 -4.366) 4.530 1.822 ( -2.555 4.958 0.323) 5.587 1.917 ( 1.698 -2.771 -2.747) 4.256 2.081 ( -0.696 1.130 -0.511) 1.422 2.133 ( -1.111 -1.194 2.296) 2.816 2.165 ( -0.986 2.052 -2.921) 3.704 2.229 ( 1.114 0.368 2.022) 2.338 2.248 ( -6.298 2.558 -3.351) 7.579 2.349 ( -1.016 -1.477 -3.249) 3.711 2.381 ( 1.240 -4.995 -1.264) 5.299 2.410 ( -5.174 -1.979 2.379) 6.029 2.582 ( -2.532 0.624 0.265) 2.621 2.594 ( 3.506 -0.826 2.561) 4.420 2.767 ( -0.831 2.089 0.293) 2.268 2.841 ( -3.160 3.065 1.559) 4.670 2.865 ( 1.759 1.794 0.327) 2.534 2.975 ( -1.337 -1.636 0.826) 2.268 3.059 ( 1.181 -2.652 -4.199) 5.105 3.118 ( -2.682 0.179 -2.657) 3.780 3.155 ( -3.271 -1.389 -0.478) 3.585 3.306 ( 2.487 -2.050 1.718) 3.652 3.366 ( 1.321 0.098 0.845) 1.571 3.394 ( 1.391 1.273 -1.212) 2.242 3.502 ( 2.101 1.073 2.013) 3.101 3.540 ( 2.674 0.205 -0.539) 2.736 3.597 ( -0.478 0.402 0.977) 1.160 3.654 ( -2.981 -0.207 -1.431) 3.313 3.667 ( 0.139 -1.475 -1.106) 1.849 3.725 ( -1.756 2.172 0.079) 2.794 3.782 ( 0.202 0.037 -0.353) 0.409 3.839 ( -3.185 -0.006 0.381) 3.208 3.856 ( 1.577 1.290 0.265) 2.055 3.913 ( -2.104 -0.371 2.569) 3.342 3.933 ( 1.774 -0.648 1.544) 2.439 3.988 ( -1.141 -1.163 -1.713) 2.365 4.008 ( 0.658 0.506 0.945) 1.258 4.173 ( -1.184 -4.918 -0.461) 5.080 4.251 ( 2.356 1.424 -2.511) 3.726 4.312 ( -0.200 0.931 -0.323) 1.005 4.334 ( 0.574 1.816 1.735) 2.577 4.342 ( 1.722 0.058 -0.206) 1.736 4.392 ( 0.075 -0.922 0.505) 1.054 4.452 ( 3.434 -1.459 0.235) 3.739 4.522 ( 0.443 -1.673 1.590) 2.350 4.582 ( 1.380 -2.058 -1.443) 2.867 4.787 ( -1.656 0.872 0.492) 1.935 4.871 ( 0.079 -0.520 0.053) 0.529 4.936 ( -2.070 2.020 0.674) 2.970 5.025 ( -1.214 -1.643 -0.430) 2.088 5.072 ( 0.900 2.438 -0.626) 2.673 5.152 ( 1.947 -2.698 0.112) 3.329 5.309 ( -1.476 -1.173 2.716) 3.306 5.342 ( -1.250 1.998 2.616) 3.521 5.373 ( -3.127 2.797 -4.309) 6.014 5.446 ( -0.504 -0.509 -0.819) 1.087 6.021 ( -0.037 1.953 1.844) 2.686 6.026 ( 0.455 2.824 -0.982) 3.024 6.115 ( -1.548 0.185 -0.721) 1.718 6.127 ( -0.736 -0.538 0.239) 0.942 6.354 ( 0.155 -2.933 -0.165) 2.941 6.376 ( 1.030 0.006 -0.237) 1.057 6.435 ( 1.358 -2.684 1.461) 3.344 6.570 ( -1.018 1.096 -1.949) 2.457 6.729 ( 0.440 1.070 0.112) 1.163 6.754 ( 0.771 0.782 -0.388) 1.165 10.815 ( -0.498 1.786 -6.247) 6.516 10.907 ( -3.303 6.667 4.627) 8.762 11.626 ( 1.004 0.131 -0.440) 1.104 11.640 ( 0.887 -0.095 0.956) 1.308 12.336 ( 3.479 1.575 -1.286) 4.030 12.522 ( 1.612 -1.920 2.069) 3.250 12.739 ( 1.385 -2.775 -1.031) 3.268 12.776 ( -0.121 -3.592 3.725) 5.176 12.880 ( 4.036 1.978 -4.077) 6.068 12.927 ( 2.872 1.930 0.496) 3.496 13.466 ( -2.490 -3.862 2.315) 5.146 13.570 ( 0.249 -4.431 -1.730) 4.764 ======================= Grid point 54 (20/44) ======================= q-point: ( 0.43 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.414 1.823 0.153) 1.876 0.730 ( 1.247 4.395 -6.915) 8.288 0.926 ( 5.301 -3.441 0.122) 6.321 1.071 ( 3.545 -2.422 1.388) 4.512 1.117 ( 5.138 -5.535 6.850) 10.196 1.212 ( 2.577 -4.694 -0.418) 5.371 1.246 ( -3.393 2.345 -6.143) 7.400 1.398 ( 2.888 0.820 -0.828) 3.114 1.428 ( -1.620 2.185 -0.344) 2.742 1.466 ( -1.759 3.551 2.791) 4.847 1.576 ( -4.662 -2.167 -3.260) 6.088 1.625 ( -1.353 2.837 -0.150) 3.147 1.667 ( 4.714 2.538 7.331) 9.078 1.755 ( 1.331 2.462 2.700) 3.888 1.850 ( 4.149 2.741 -0.518) 5.000 1.969 ( -1.132 -1.853 -5.363) 5.786 2.037 ( -0.510 -0.676 -1.120) 1.404 2.082 ( -3.040 0.769 -0.313) 3.151 2.136 ( -1.421 0.536 -0.241) 1.538 2.180 ( -1.381 -0.188 -2.850) 3.172 2.225 ( 0.667 -1.735 2.588) 3.187 2.357 ( -2.962 -2.076 2.382) 4.331 2.461 ( 0.898 -5.739 -2.033) 6.154 2.469 ( 5.673 -0.705 3.998) 6.976 2.602 ( 1.227 0.330 -2.690) 2.975 2.652 ( -0.117 -0.981 2.196) 2.408 2.733 ( 2.309 0.383 -0.486) 2.390 2.766 ( -0.507 1.371 4.198) 4.445 2.801 ( -3.180 6.001 1.352) 6.925 2.970 ( -0.689 -1.550 -4.241) 4.567 3.068 ( 0.149 0.260 -2.014) 2.037 3.077 ( -2.598 -0.076 -0.710) 2.694 3.148 ( 0.478 -1.071 -1.432) 1.851 3.324 ( -1.768 -0.043 -3.453) 3.880 3.369 ( -0.497 0.315 0.569) 0.819 3.438 ( 1.866 0.021 3.215) 3.717 3.501 ( 0.440 1.088 1.992) 2.312 3.571 ( 2.573 0.561 1.016) 2.823 3.573 ( -1.839 -0.834 -2.131) 2.936 3.644 ( 1.306 0.063 0.190) 1.322 3.658 ( -2.981 -1.292 -0.293) 3.262 3.680 ( -0.416 1.729 -0.829) 1.962 3.769 ( 0.793 2.807 0.555) 2.969 3.823 ( -0.903 -1.963 0.516) 2.222 3.868 ( 0.797 0.052 0.651) 1.030 3.898 ( -1.735 -1.421 -1.217) 2.552 3.965 ( 0.261 0.211 -0.580) 0.671 3.982 ( -0.501 -0.902 2.436) 2.646 4.041 ( 1.780 -0.723 3.079) 3.629 4.187 ( -1.644 0.083 -2.801) 3.248 4.257 ( 1.835 -1.472 -1.437) 2.756 4.287 ( -2.480 -0.104 1.161) 2.740 4.317 ( 0.503 1.799 1.100) 2.168 4.358 ( 1.549 0.950 -1.646) 2.452 4.396 ( -0.285 -0.278 -0.679) 0.787 4.537 ( 3.686 -0.472 0.423) 3.740 4.542 ( -0.564 -0.527 0.741) 1.070 4.620 ( 0.183 -2.288 0.933) 2.477 4.772 ( 0.130 -0.749 -0.640) 0.994 4.873 ( 0.086 0.239 -0.299) 0.393 4.883 ( -1.542 2.051 0.697) 2.658 5.031 ( -0.852 -1.657 -0.246) 1.879 5.047 ( 0.369 1.933 -0.607) 2.060 5.192 ( -1.113 -0.348 0.743) 1.383 5.280 ( -1.253 2.572 -0.884) 2.994 5.315 ( 0.996 -0.718 -0.699) 1.413 5.335 ( -0.464 -0.980 0.827) 1.364 5.440 ( -0.554 0.060 0.388) 0.679 5.987 ( -0.026 1.873 -0.558) 1.955 6.020 ( 0.123 -0.008 1.049) 1.056 6.095 ( -0.621 -0.066 -1.067) 1.236 6.135 ( 0.361 -0.173 0.764) 0.863 6.378 ( 0.034 -0.987 -0.186) 1.005 6.406 ( 1.656 -0.354 1.032) 1.984 6.471 ( -0.051 0.172 1.261) 1.274 6.544 ( -0.845 -0.780 -2.267) 2.542 6.724 ( 0.167 0.335 0.430) 0.570 6.749 ( 0.240 0.645 -0.599) 0.912 10.772 ( -0.860 1.854 -1.837) 2.748 10.843 ( 0.001 0.793 1.125) 1.376 11.636 ( 0.249 -0.055 -0.056) 0.261 11.656 ( 0.535 -0.148 0.063) 0.558 12.352 ( 1.388 0.983 0.006) 1.701 12.570 ( 1.186 -0.977 -0.044) 1.537 12.785 ( 0.610 -0.952 0.309) 1.172 12.814 ( -2.732 -3.088 3.415) 5.354 12.895 ( 3.615 2.448 -3.083) 5.344 12.941 ( 1.174 0.088 -0.873) 1.465 13.462 ( -2.527 -1.138 0.704) 2.859 13.614 ( 1.170 -1.306 -0.105) 1.757 ======================= Grid point 55 (21/44) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -1.754 -5.567 2.987) 6.557 0.644 ( -3.002 2.198 -5.880) 6.958 0.962 ( -4.915 3.500 -1.843) 6.309 1.101 ( -3.931 1.552 -2.255) 4.790 1.146 ( 0.304 1.247 2.253) 2.593 1.170 ( 1.271 2.912 3.705) 4.881 1.274 ( -2.155 0.547 -2.883) 3.641 1.342 ( -1.857 0.519 3.293) 3.816 1.394 ( -3.202 1.839 -2.057) 4.227 1.483 ( 2.698 -3.794 3.574) 5.869 1.539 ( -0.312 -2.489 -2.071) 3.253 1.628 ( 0.523 -3.398 0.396) 3.461 1.730 ( 4.093 2.677 3.169) 5.828 1.795 ( -5.695 1.736 0.888) 6.019 1.834 ( 1.821 -2.613 -0.779) 3.278 1.922 ( 0.722 -3.066 -2.001) 3.731 2.050 ( 1.722 2.403 -1.607) 3.364 2.098 ( -0.369 -3.328 -1.903) 3.852 2.129 ( 0.632 -1.247 -0.301) 1.429 2.154 ( 0.823 -0.290 0.548) 1.030 2.269 ( -0.465 -0.425 -0.340) 0.716 2.349 ( 1.771 0.429 1.394) 2.295 2.483 ( -3.201 4.302 -2.822) 6.060 2.509 ( -1.142 3.618 1.876) 4.233 2.550 ( -0.073 -0.832 0.469) 0.958 2.649 ( 0.216 1.439 0.710) 1.620 2.717 ( -2.476 -4.336 1.317) 5.164 2.806 ( 1.423 -3.467 -0.220) 3.754 2.834 ( 2.027 0.237 3.918) 4.417 2.948 ( 3.616 2.912 -4.523) 6.482 3.063 ( 1.811 0.788 -0.697) 2.094 3.082 ( 0.422 -2.896 -2.923) 4.137 3.144 ( -0.596 1.548 -0.745) 1.818 3.263 ( -1.154 1.877 0.258) 2.218 3.357 ( -0.829 -0.013 1.338) 1.574 3.446 ( -0.747 0.751 1.707) 2.009 3.530 ( 1.630 -1.494 0.888) 2.382 3.579 ( -3.029 -2.176 -0.562) 3.772 3.591 ( 0.076 -1.237 -1.567) 1.998 3.628 ( 1.383 1.251 0.694) 1.990 3.660 ( -0.285 0.495 -0.989) 1.142 3.663 ( 0.888 0.918 0.136) 1.284 3.770 ( 2.219 0.193 2.462) 3.320 3.831 ( -1.466 -1.569 -0.644) 2.242 3.869 ( 1.125 1.351 -1.266) 2.166 3.897 ( -1.629 -2.429 -0.824) 3.038 3.966 ( 0.015 0.392 1.409) 1.462 3.981 ( 0.350 1.423 1.496) 2.095 4.084 ( 0.369 0.714 2.849) 2.960 4.139 ( 0.395 2.366 -2.230) 3.275 4.233 ( -2.035 -0.037 -0.804) 2.189 4.313 ( 0.130 -0.168 0.736) 0.766 4.331 ( 0.841 -3.108 -0.085) 3.221 4.357 ( -0.422 -0.706 -1.742) 1.927 4.387 ( 0.215 0.852 -0.073) 0.882 4.513 ( -2.107 1.884 1.221) 3.079 4.573 ( 1.781 1.307 -0.882) 2.378 4.652 ( -0.890 -2.180 -0.572) 2.423 4.769 ( -0.521 1.498 -0.414) 1.639 4.854 ( 0.167 0.489 0.907) 1.044 4.892 ( 1.719 -2.195 -0.092) 2.790 5.030 ( 1.360 1.989 -0.344) 2.434 5.043 ( -1.190 -1.991 -0.201) 2.328 5.172 ( -0.808 0.234 2.656) 2.786 5.224 ( -1.753 2.430 0.288) 3.010 5.328 ( 0.595 0.294 -0.035) 0.665 5.379 ( 1.094 -2.726 -1.859) 3.476 5.443 ( 1.573 -0.014 0.236) 1.591 5.977 ( -0.042 -0.737 0.159) 0.755 6.034 ( 0.443 -1.200 0.072) 1.281 6.082 ( -0.565 0.380 -0.175) 0.702 6.142 ( 0.300 0.241 0.180) 0.425 6.383 ( -0.151 0.112 -0.581) 0.611 6.423 ( -0.805 0.563 0.274) 1.020 6.461 ( 1.063 1.175 2.068) 2.605 6.531 ( -0.654 0.444 -1.874) 2.034 6.731 ( -0.175 -0.970 0.336) 1.041 6.743 ( -0.275 -0.228 -0.546) 0.653 10.727 ( -1.863 1.288 0.895) 2.435 10.872 ( 1.351 -2.851 -0.717) 3.235 11.631 ( -0.975 0.090 0.192) 0.998 11.662 ( 0.419 -0.008 -0.277) 0.502 12.357 ( -0.534 -0.687 -0.270) 0.911 12.579 ( 0.994 1.634 -0.606) 2.006 12.761 ( -4.893 -0.202 1.746) 5.199 12.813 ( -2.358 -0.531 3.200) 4.011 12.890 ( 2.134 3.371 -2.740) 4.840 12.963 ( 0.123 -2.317 -1.924) 3.014 13.436 ( -1.646 0.846 1.908) 2.658 13.644 ( 3.136 1.151 -1.518) 3.670 ======================= Grid point 56 (22/44) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -8.137 2.544 0.580) 8.545 0.632 ( -9.383 -2.739 2.499) 10.089 0.774 ( -6.282 1.678 -1.216) 6.615 0.970 ( -8.204 6.036 -1.921) 10.365 1.051 ( -2.396 0.356 -3.498) 4.255 1.117 ( -5.049 5.274 -7.874) 10.738 1.276 ( -5.670 3.885 3.504) 7.715 1.299 ( 4.652 -2.266 4.545) 6.887 1.369 ( -2.052 -0.818 4.637) 5.136 1.522 ( -9.785 3.548 3.655) 11.031 1.570 ( -0.020 -1.307 3.852) 4.068 1.630 ( 0.674 1.522 2.527) 3.026 1.702 ( 4.753 -3.816 -0.592) 6.124 1.826 ( 2.397 -5.028 -2.908) 6.283 1.878 ( 0.287 -3.374 -1.438) 3.679 1.998 ( -2.640 -6.622 -8.508) 11.100 2.072 ( 3.637 -0.720 1.957) 4.192 2.101 ( 0.533 0.111 -0.451) 0.707 2.168 ( 2.674 -0.088 1.864) 3.261 2.236 ( 4.428 -1.616 -1.802) 5.046 2.266 ( -2.079 0.961 1.854) 2.946 2.287 ( -3.531 1.816 -3.018) 4.988 2.402 ( 2.191 2.705 -2.923) 4.545 2.470 ( 4.115 2.279 -1.796) 5.035 2.529 ( -1.529 0.034 2.399) 2.845 2.692 ( -3.390 -0.391 0.542) 3.455 2.730 ( 4.110 -1.239 0.951) 4.397 2.854 ( 0.812 1.682 -0.163) 1.875 2.878 ( 1.909 -5.022 0.741) 5.423 2.980 ( 4.105 1.481 -0.111) 4.365 3.021 ( -3.403 2.206 -0.613) 4.102 3.091 ( -0.045 0.557 -3.308) 3.355 3.160 ( 3.708 -1.161 -1.333) 4.108 3.257 ( 0.600 2.144 4.846) 5.333 3.356 ( -0.406 0.853 1.613) 1.869 3.414 ( -1.167 0.524 -1.380) 1.882 3.526 ( -4.391 -1.219 0.807) 4.628 3.548 ( -1.613 0.433 -1.761) 2.427 3.605 ( -2.077 -0.390 1.944) 2.871 3.627 ( 1.886 0.130 -1.618) 2.489 3.659 ( 0.382 0.110 -0.121) 0.415 3.698 ( 2.994 -1.774 0.765) 3.563 3.819 ( -1.083 -1.517 -0.677) 1.983 3.838 ( 1.877 -2.021 1.367) 3.078 3.868 ( -1.258 -2.243 -1.071) 2.786 3.893 ( 0.257 1.335 0.307) 1.394 3.968 ( 0.939 0.332 0.381) 1.067 3.986 ( 1.297 0.809 1.860) 2.407 4.033 ( 0.492 5.025 -2.040) 5.445 4.125 ( 0.096 2.921 1.409) 3.245 4.224 ( -0.713 -0.321 -0.406) 0.881 4.321 ( -1.026 -0.748 0.318) 1.309 4.333 ( 0.256 -0.749 -1.212) 1.448 4.363 ( -1.909 -1.772 -0.115) 2.607 4.400 ( -0.206 0.744 0.737) 1.067 4.461 ( -0.943 -0.160 -0.370) 1.026 4.554 ( -0.005 2.907 -1.143) 3.124 4.619 ( -3.490 -0.394 -3.375) 4.871 4.768 ( 0.342 -0.870 1.954) 2.166 4.876 ( 1.723 -1.251 -0.312) 2.152 4.949 ( 1.247 -1.098 -0.674) 1.793 5.025 ( 2.132 1.864 -0.165) 2.837 5.052 ( -1.468 -2.104 0.615) 2.638 5.165 ( -1.665 2.203 0.333) 2.781 5.203 ( 2.294 -0.554 5.698) 6.168 5.327 ( -0.357 0.601 1.389) 1.555 5.406 ( 0.868 -0.989 -1.845) 2.266 5.484 ( 3.193 -0.102 -2.516) 4.066 6.006 ( 0.188 -2.914 0.804) 3.029 6.063 ( 0.126 -1.391 -1.444) 2.009 6.071 ( 0.629 0.027 1.842) 1.946 6.141 ( 0.520 0.618 -0.319) 0.868 6.361 ( -0.407 2.126 -0.793) 2.305 6.383 ( -1.414 1.597 -0.132) 2.137 6.480 ( -1.457 1.040 -2.274) 2.894 6.501 ( 0.933 0.421 2.829) 3.009 6.739 ( -0.589 -0.950 -0.629) 1.283 6.745 ( -0.705 -1.142 0.335) 1.383 10.690 ( -2.201 0.384 3.031) 3.766 10.949 ( 1.884 -5.042 0.104) 5.383 11.607 ( -1.650 0.513 0.586) 1.825 11.672 ( 0.387 -0.853 -0.747) 1.198 12.344 ( -2.278 -1.076 -1.624) 2.998 12.567 ( 2.086 2.856 -1.100) 3.704 12.677 ( -7.086 -0.655 3.322) 7.853 12.782 ( -2.734 0.768 3.456) 4.473 12.850 ( -0.006 3.521 -2.738) 4.460 12.981 ( -2.334 -4.413 -2.682) 5.667 13.406 ( -0.966 2.350 3.590) 4.399 13.661 ( 5.110 4.840 -4.746) 8.489 ======================= Grid point 57 (23/44) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -7.837 -1.749 13.933) 16.081 0.459 ( -10.642 2.163 12.035) 16.210 0.728 ( -3.373 -1.613 -3.773) 5.312 0.789 ( -4.698 3.194 -1.465) 5.866 0.869 ( -11.831 12.065 4.910) 17.597 0.949 ( -2.595 5.103 -9.756) 11.311 1.104 ( -8.573 -0.098 -1.118) 8.646 1.378 ( -3.121 -2.117 4.099) 5.570 1.390 ( 0.696 -1.957 1.010) 2.309 1.452 ( 4.195 -1.733 7.729) 8.963 1.520 ( -4.192 3.123 -8.840) 10.269 1.712 ( 2.862 -3.248 0.397) 4.347 1.799 ( 0.999 -1.753 -2.056) 2.881 1.873 ( -0.144 -0.709 -2.073) 2.195 1.926 ( 0.539 -1.944 -1.127) 2.311 1.985 ( 1.799 -2.331 -6.160) 6.828 2.078 ( -4.740 -1.804 0.977) 5.165 2.102 ( -0.204 -0.902 -1.714) 1.947 2.177 ( 3.258 1.395 0.688) 3.611 2.233 ( 0.132 0.691 1.730) 1.868 2.315 ( 2.110 -0.249 1.560) 2.636 2.331 ( 1.559 -2.139 0.960) 2.815 2.391 ( 1.955 0.396 -2.967) 3.575 2.496 ( -1.678 1.230 2.130) 2.977 2.574 ( 8.129 -0.498 -2.763) 8.600 2.684 ( 2.108 -0.440 -0.451) 2.200 2.746 ( -2.012 1.381 -0.316) 2.461 2.815 ( 0.304 5.165 -1.985) 5.541 2.943 ( -0.005 0.109 -2.064) 2.067 2.956 ( -1.416 0.221 -1.454) 2.041 3.046 ( 3.806 -0.464 4.196) 5.684 3.077 ( 0.840 -0.798 -0.130) 1.166 3.204 ( -1.906 0.458 1.196) 2.296 3.252 ( 3.049 -0.319 2.265) 3.812 3.332 ( 1.190 2.833 1.644) 3.485 3.408 ( -3.093 -1.846 -0.754) 3.680 3.500 ( 0.226 -0.761 0.865) 1.174 3.512 ( 0.550 0.430 -2.522) 2.617 3.568 ( -2.860 -0.248 0.329) 2.889 3.641 ( -1.887 1.020 -1.616) 2.685 3.662 ( 1.539 0.424 3.252) 3.623 3.772 ( 1.718 -2.856 -1.234) 3.554 3.810 ( -1.995 -0.352 1.171) 2.340 3.867 ( 0.116 -2.349 -1.804) 2.964 3.890 ( -0.547 -1.593 -0.813) 1.870 3.896 ( 0.357 -0.741 2.302) 2.445 3.975 ( 2.386 3.277 -3.487) 5.347 3.992 ( 0.959 0.229 0.746) 1.237 4.020 ( 3.202 1.476 -1.125) 3.701 4.081 ( -0.927 3.046 2.956) 4.345 4.171 ( -2.795 1.690 -0.631) 3.327 4.276 ( -9.135 -1.545 -0.983) 9.316 4.324 ( -0.140 0.850 -0.044) 0.863 4.372 ( -1.320 -1.893 0.330) 2.331 4.410 ( 5.184 0.555 0.122) 5.215 4.459 ( -0.544 1.181 0.848) 1.553 4.495 ( -6.082 -1.601 -5.825) 8.572 4.562 ( -1.589 0.526 -4.380) 4.689 4.795 ( -0.081 -0.787 4.324) 4.396 4.893 ( 0.061 2.060 -2.417) 3.176 4.973 ( 2.243 -1.392 0.432) 2.675 5.039 ( 0.264 0.751 -1.069) 1.333 5.064 ( 0.762 -1.723 0.027) 1.884 5.117 ( -0.981 1.669 -0.602) 2.027 5.285 ( 0.676 -0.080 6.632) 6.667 5.338 ( 1.514 -2.853 5.059) 6.002 5.426 ( 2.821 0.383 -2.692) 3.918 5.509 ( 3.075 2.164 -3.115) 4.883 6.045 ( -0.969 -2.735 0.126) 2.904 6.065 ( -0.500 -1.564 0.117) 1.646 6.146 ( 1.853 0.533 -0.518) 1.997 6.152 ( 6.943 -1.407 3.095) 7.731 6.319 ( -0.133 2.458 -0.623) 2.540 6.353 ( 0.594 1.207 1.598) 2.089 6.381 ( -4.454 3.866 -3.108) 6.667 6.533 ( -0.966 -1.014 3.610) 3.873 6.738 ( -0.466 -0.620 -0.313) 0.837 6.746 ( -0.954 -0.717 -0.019) 1.193 10.723 ( 5.560 -2.212 11.067) 12.581 11.046 ( 0.294 -4.942 2.493) 5.543 11.578 ( -1.248 0.527 1.079) 1.732 11.684 ( -1.178 -1.599 -1.331) 2.391 12.323 ( 1.160 0.010 -2.210) 2.496 12.542 ( -2.283 -0.041 -3.460) 4.145 12.629 ( -3.090 -2.102 4.624) 5.946 12.750 ( -1.399 0.751 3.635) 3.967 12.778 ( -1.992 2.875 -2.769) 4.461 12.984 ( -7.256 -8.422 -4.632) 12.043 13.373 ( -0.709 2.749 4.020) 4.921 13.594 ( 3.280 13.114 -10.474) 17.101 ======================= Grid point 59 (24/44) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 8.201 0.000 4.319) 9.269 0.702 ( 4.142 0.000 -5.995) 7.287 0.703 ( 11.275 0.000 6.613) 13.072 0.916 ( 7.288 0.000 -9.350) 11.855 0.964 ( 6.269 0.000 3.107) 6.996 0.997 ( 10.295 0.000 -7.035) 12.469 1.303 ( 7.885 0.000 14.345) 16.369 1.307 ( 5.148 0.000 -6.759) 8.497 1.428 ( -2.081 -0.000 2.557) 3.297 1.498 ( 4.036 0.000 1.963) 4.488 1.593 ( 7.398 0.000 -8.387) 11.183 1.708 ( -4.267 -0.000 4.013) 5.858 1.716 ( -2.143 -0.000 -4.924) 5.370 1.857 ( 3.819 0.000 8.404) 9.231 1.896 ( -2.668 -0.000 1.639) 3.131 1.900 ( -1.588 -0.000 -1.386) 2.107 2.109 ( 1.534 0.000 3.003) 3.372 2.160 ( 1.460 0.000 -3.649) 3.930 2.181 ( 4.350 0.000 -2.369) 4.953 2.264 ( 1.460 0.000 1.065) 1.807 2.266 ( -5.597 -0.000 1.323) 5.752 2.293 ( -5.957 -0.000 -3.337) 6.828 2.340 ( -4.580 -0.000 -3.391) 5.699 2.429 ( -2.618 -0.000 4.749) 5.423 2.535 ( 1.055 0.000 2.961) 3.143 2.636 ( -4.407 -0.000 -0.333) 4.420 2.759 ( -1.725 -0.000 -2.568) 3.094 2.825 ( 3.795 0.000 -3.191) 4.958 2.908 ( 1.245 0.000 1.773) 2.167 2.948 ( -2.012 -0.000 4.060) 4.531 3.030 ( 1.141 0.000 -0.689) 1.333 3.105 ( -4.714 -0.000 -3.888) 6.110 3.133 ( -2.564 -0.000 3.879) 4.650 3.262 ( 1.187 0.000 0.464) 1.275 3.348 ( -0.232 -0.000 -4.200) 4.206 3.439 ( 1.056 0.000 1.501) 1.835 3.488 ( 3.134 0.000 0.369) 3.156 3.566 ( 2.349 0.000 -2.428) 3.378 3.602 ( -2.191 -0.000 -2.067) 3.012 3.626 ( 2.012 0.000 -0.016) 2.012 3.678 ( -5.548 -0.000 -2.126) 5.941 3.696 ( -0.442 -0.000 4.752) 4.772 3.776 ( -1.586 -0.000 2.468) 2.934 3.847 ( -4.151 -0.000 1.082) 4.290 3.887 ( 0.020 0.000 -0.630) 0.630 3.906 ( -1.318 -0.000 -2.910) 3.195 3.968 ( 1.917 0.000 2.114) 2.853 3.979 ( 1.710 0.000 -1.232) 2.107 4.048 ( 0.907 0.000 0.106) 0.913 4.071 ( -0.447 -0.000 -0.096) 0.457 4.252 ( 7.058 0.000 -4.649) 8.451 4.317 ( -2.793 -0.000 0.187) 2.799 4.324 ( 0.911 0.000 -0.172) 0.927 4.377 ( -0.229 -0.000 3.443) 3.450 4.412 ( 3.890 0.000 4.801) 6.179 4.422 ( 1.676 0.000 -1.520) 2.263 4.521 ( 3.501 0.000 4.241) 5.499 4.524 ( 0.702 0.000 -5.143) 5.190 4.828 ( -1.288 -0.000 3.689) 3.907 4.833 ( -1.373 -0.000 -0.301) 1.406 4.964 ( -0.991 -0.000 -1.851) 2.100 5.001 ( -2.924 -0.000 0.451) 2.958 5.105 ( -0.770 -0.000 -0.754) 1.078 5.106 ( 3.374 0.000 -2.382) 4.130 5.287 ( -0.919 -0.000 5.707) 5.780 5.385 ( -1.900 -0.000 -5.463) 5.784 5.415 ( -1.565 -0.000 -3.305) 3.657 5.419 ( -3.338 -0.000 3.705) 4.987 6.051 ( -2.659 -0.000 2.093) 3.384 6.089 ( -1.536 -0.000 -0.796) 1.730 6.095 ( 0.794 0.000 0.088) 0.799 6.120 ( -2.630 -0.000 -0.360) 2.654 6.304 ( 1.910 0.000 0.365) 1.944 6.368 ( 0.131 0.000 -1.189) 1.196 6.400 ( 4.736 0.000 1.783) 5.061 6.593 ( -3.181 -0.000 -2.406) 3.988 6.748 ( 0.384 0.000 -0.389) 0.546 6.763 ( 0.729 0.000 0.033) 0.729 10.842 ( -2.867 -0.000 -7.637) 8.157 11.025 ( -9.727 -0.000 3.254) 10.257 11.631 ( 1.823 0.000 -1.976) 2.688 11.646 ( -1.357 -0.000 3.279) 3.549 12.395 ( 8.529 0.000 -3.986) 9.414 12.473 ( -1.714 -0.000 2.351) 2.910 12.693 ( 3.006 0.000 0.196) 3.012 12.725 ( 0.680 0.000 3.301) 3.371 12.907 ( 4.634 0.000 -8.506) 9.686 13.010 ( 3.647 0.000 7.386) 8.237 13.401 ( 1.270 0.000 2.802) 3.076 13.437 ( 2.275 0.000 -1.886) 2.955 ======================= Grid point 60 (25/44) ======================= q-point: ( 0.29 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 4.984 4.327 -4.136) 7.789 0.841 ( 5.146 -1.213 0.090) 5.288 0.912 ( 10.168 -4.134 7.548) 13.321 0.968 ( 7.829 8.635 -2.763) 11.978 1.048 ( 6.802 -3.565 -2.401) 8.046 1.129 ( 7.381 0.302 -0.486) 7.403 1.347 ( 0.039 0.186 -5.535) 5.538 1.356 ( -0.608 2.166 -1.063) 2.488 1.423 ( 0.865 -1.692 3.358) 3.858 1.583 ( 5.230 1.179 2.375) 5.863 1.597 ( -3.038 3.002 0.882) 4.361 1.665 ( -3.468 -1.604 -0.145) 3.824 1.762 ( 1.229 -0.038 -5.300) 5.441 1.834 ( 0.562 3.583 -0.271) 3.637 1.879 ( 6.053 1.664 1.821) 6.537 1.933 ( 1.284 0.682 7.193) 7.338 2.124 ( -2.594 3.119 -5.231) 6.620 2.130 ( -2.032 1.789 -0.313) 2.725 2.179 ( -2.951 4.002 1.517) 5.199 2.215 ( 1.955 1.093 1.573) 2.737 2.239 ( -3.715 -2.710 -0.278) 4.607 2.290 ( 4.357 -0.650 -0.121) 4.406 2.321 ( 1.553 -1.426 -2.823) 3.523 2.415 ( 3.597 -0.591 3.131) 4.805 2.564 ( -1.320 -0.366 0.696) 1.537 2.600 ( -0.244 -3.815 4.539) 5.935 2.718 ( -4.005 -1.158 -2.338) 4.780 2.866 ( -1.887 4.605 3.209) 5.921 2.883 ( 1.109 -2.295 0.042) 2.549 2.951 ( -2.513 2.379 0.207) 3.467 3.021 ( -0.855 -3.660 -1.289) 3.974 3.067 ( -0.101 -1.643 -2.421) 2.927 3.120 ( -0.586 0.626 -0.727) 1.124 3.286 ( 0.072 -1.539 -3.023) 3.393 3.354 ( -0.643 -3.437 -0.113) 3.499 3.418 ( -0.107 2.880 -1.302) 3.163 3.531 ( -1.863 0.090 1.650) 2.490 3.561 ( -2.292 -2.120 -0.638) 3.186 3.576 ( 0.015 0.554 -1.615) 1.707 3.598 ( -2.410 -1.328 -0.702) 2.840 3.638 ( 0.396 1.028 0.674) 1.291 3.703 ( -2.498 -1.256 0.876) 2.930 3.782 ( -0.150 -0.588 3.044) 3.104 3.798 ( -2.456 -1.812 1.380) 3.350 3.858 ( -2.531 1.034 -1.441) 3.090 3.877 ( 0.421 -0.633 -1.494) 1.677 3.996 ( 2.904 2.565 1.736) 4.246 4.015 ( 2.990 1.851 2.110) 4.101 4.052 ( 1.178 0.285 -1.213) 1.715 4.115 ( 2.120 -2.565 -0.378) 3.349 4.266 ( 0.177 1.970 -1.203) 2.315 4.326 ( 0.659 -0.486 -1.870) 2.041 4.349 ( 0.849 0.030 0.328) 0.911 4.386 ( 0.308 1.125 3.371) 3.567 4.401 ( 0.504 1.460 -1.010) 1.846 4.473 ( 0.234 -3.160 0.659) 3.236 4.524 ( 2.919 -0.114 -4.032) 4.979 4.600 ( 2.166 -0.101 4.534) 5.026 4.785 ( -1.271 2.027 0.588) 2.464 4.848 ( -0.640 -2.083 0.832) 2.333 4.930 ( -1.598 1.374 -0.078) 2.109 4.976 ( -1.542 -1.789 -0.840) 2.507 5.086 ( -0.930 0.357 -0.628) 1.178 5.161 ( 2.821 -2.030 -2.089) 4.055 5.282 ( -2.720 0.897 1.449) 3.210 5.317 ( -1.590 -0.189 -2.702) 3.141 5.365 ( -2.702 1.570 3.355) 4.585 5.417 ( -0.425 -1.432 -1.624) 2.206 6.012 ( -3.223 -0.183 2.079) 3.840 6.015 ( -4.437 0.228 -1.763) 4.780 6.108 ( 1.090 0.714 -0.601) 1.435 6.123 ( 0.600 -0.513 0.626) 1.008 6.357 ( 3.189 -0.577 0.541) 3.285 6.388 ( 1.648 -0.684 0.572) 1.874 6.476 ( 3.660 0.148 1.662) 4.022 6.528 ( -3.249 -0.208 -2.895) 4.357 6.743 ( -0.310 0.629 0.130) 0.714 6.766 ( -0.038 0.423 -0.172) 0.458 10.783 ( -1.589 -0.189 -5.736) 5.955 10.896 ( -6.361 1.848 3.766) 7.619 11.636 ( -0.751 0.075 1.289) 1.493 11.654 ( 1.588 0.009 -1.013) 1.884 12.415 ( -0.610 2.873 0.453) 2.972 12.527 ( 5.335 -1.818 -1.570) 5.851 12.745 ( -1.065 -1.216 3.367) 3.735 12.765 ( 4.118 -0.694 0.944) 4.281 12.927 ( 2.957 0.564 -6.966) 7.589 13.039 ( 2.065 4.225 3.970) 6.154 13.425 ( 0.944 -0.291 1.216) 1.567 13.521 ( 2.263 -4.892 -0.433) 5.407 ======================= Grid point 61 (26/44) ======================= q-point: ( 0.43 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -0.322 7.429 1.277) 7.545 0.830 ( 1.194 7.777 -5.582) 9.647 1.028 ( 6.821 2.430 0.768) 7.281 1.102 ( 4.779 -1.658 3.161) 5.965 1.183 ( 6.556 -2.332 2.932) 7.551 1.218 ( -2.618 5.305 -4.160) 7.232 1.231 ( 2.622 -1.735 -0.754) 3.233 1.388 ( 0.757 -2.715 0.626) 2.887 1.437 ( 0.015 1.514 -0.944) 1.785 1.505 ( -1.262 5.335 1.829) 5.779 1.565 ( -1.951 7.506 -2.980) 8.308 1.664 ( 0.510 2.841 -0.066) 2.887 1.683 ( -2.202 -2.802 -1.789) 3.987 1.833 ( 4.041 2.136 4.896) 6.698 1.889 ( -3.679 4.204 2.148) 5.985 1.928 ( -3.755 3.293 -6.482) 8.183 2.031 ( 2.175 -0.337 0.824) 2.350 2.095 ( -0.625 -1.507 -0.586) 1.733 2.191 ( 1.837 0.051 0.958) 2.073 2.212 ( 4.605 5.569 1.031) 7.300 2.256 ( 1.223 1.992 3.254) 4.007 2.310 ( 3.409 -4.083 -0.615) 5.355 2.413 ( 3.975 -3.341 0.004) 5.192 2.512 ( -2.159 0.074 1.024) 2.391 2.594 ( 3.856 -7.104 -0.149) 8.085 2.631 ( -2.597 2.399 -2.140) 4.132 2.688 ( -4.577 -2.443 1.639) 5.441 2.777 ( -3.655 3.888 1.017) 5.433 2.850 ( 2.242 2.443 3.617) 4.906 2.960 ( 0.326 -4.430 -0.918) 4.536 3.041 ( -0.156 2.574 -3.284) 4.175 3.066 ( -0.142 -1.944 1.088) 2.233 3.117 ( -0.592 -2.769 -3.278) 4.332 3.273 ( -2.076 -1.180 -3.162) 3.963 3.356 ( -2.318 -0.735 -0.495) 2.482 3.402 ( -1.402 -1.900 2.716) 3.599 3.474 ( -5.168 -2.148 -0.071) 5.597 3.542 ( -0.391 0.657 -0.919) 1.195 3.570 ( -1.979 -1.483 -0.528) 2.529 3.618 ( 1.131 -2.472 -0.058) 2.719 3.649 ( -0.292 -0.581 0.654) 0.922 3.678 ( -0.491 0.656 -0.232) 0.851 3.790 ( -2.476 -0.949 -2.061) 3.358 3.803 ( 0.908 -0.735 0.939) 1.499 3.829 ( 1.084 0.380 2.004) 2.310 3.913 ( 2.306 -0.722 0.070) 2.418 3.994 ( 0.110 1.163 1.063) 1.580 4.030 ( 1.565 2.848 3.575) 4.831 4.079 ( 2.217 -0.160 0.018) 2.223 4.157 ( 0.846 0.076 -0.607) 1.044 4.267 ( 2.081 -0.535 -1.509) 2.625 4.277 ( -2.720 1.907 -0.871) 3.434 4.347 ( -0.318 1.698 0.637) 1.841 4.361 ( -1.360 0.418 0.269) 1.448 4.422 ( 2.434 1.121 -0.955) 2.845 4.513 ( -0.748 -2.782 0.606) 2.944 4.572 ( 3.312 -0.118 -3.089) 4.530 4.626 ( 0.096 0.726 4.300) 4.362 4.765 ( 0.483 -0.553 -0.501) 0.889 4.860 ( -0.564 -0.851 -0.722) 1.250 4.891 ( -0.884 1.653 0.400) 1.917 4.984 ( -0.900 -2.236 -0.627) 2.491 5.068 ( -0.123 0.317 0.335) 0.477 5.185 ( -0.501 1.351 -0.826) 1.661 5.264 ( -2.011 -2.889 1.111) 3.691 5.283 ( -0.649 -0.440 -2.609) 2.724 5.341 ( -0.034 0.602 2.081) 2.166 5.426 ( -0.292 -1.280 -0.021) 1.313 5.945 ( -4.321 -1.317 -1.031) 4.634 5.988 ( -2.747 -1.936 1.246) 3.584 6.108 ( 0.650 1.144 0.000) 1.315 6.140 ( 0.724 -0.191 -0.036) 0.750 6.393 ( 1.564 0.659 0.660) 1.821 6.429 ( 0.499 -0.035 0.557) 0.749 6.472 ( -0.372 -0.528 -1.690) 1.809 6.538 ( 2.697 0.182 0.208) 2.711 6.726 ( -0.981 0.471 0.530) 1.210 6.750 ( -0.928 0.600 -0.532) 1.226 10.742 ( -2.798 -0.592 -2.246) 3.636 10.820 ( -3.618 -0.479 1.697) 4.025 11.629 ( -0.762 -0.155 0.630) 1.001 11.668 ( 0.867 0.343 -0.709) 1.171 12.371 ( -1.422 1.249 0.139) 1.897 12.610 ( 4.961 0.512 -2.332) 5.506 12.739 ( -3.331 -0.416 4.243) 5.410 12.817 ( 1.801 0.785 1.107) 2.255 12.941 ( 2.005 -0.207 -4.251) 4.705 13.018 ( 2.389 5.215 0.789) 5.790 13.444 ( 0.617 0.164 1.957) 2.059 13.610 ( 2.766 -3.230 -1.324) 4.454 ======================= Grid point 62 (27/44) ======================= q-point: (-0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -3.085 3.091 5.574) 7.081 0.713 ( 1.790 9.291 -4.592) 10.517 0.957 ( -4.326 8.272 -1.730) 9.494 1.083 ( -1.334 4.452 -1.868) 5.009 1.188 ( -2.039 6.423 3.845) 7.759 1.238 ( 1.080 0.219 -0.445) 1.188 1.267 ( -0.676 1.855 -3.045) 3.629 1.346 ( -1.514 2.772 2.406) 3.971 1.396 ( -0.648 5.488 -0.305) 5.535 1.487 ( 0.868 -4.327 0.398) 4.431 1.520 ( 2.412 -0.021 5.146) 5.683 1.635 ( 0.449 1.100 1.378) 1.819 1.681 ( -2.654 -4.103 -6.011) 7.747 1.787 ( -0.582 -0.708 -3.388) 3.510 1.821 ( 0.634 3.268 -2.226) 4.005 1.938 ( 1.793 3.727 4.282) 5.953 2.050 ( -0.389 -0.090 0.673) 0.782 2.115 ( 2.343 -1.782 0.853) 3.065 2.200 ( 2.195 -0.012 -0.802) 2.337 2.223 ( 6.824 5.347 -1.125) 8.742 2.300 ( 2.033 2.451 0.873) 3.302 2.396 ( 3.419 -0.974 3.349) 4.885 2.439 ( -6.111 1.706 -2.277) 6.741 2.532 ( -1.115 2.262 -2.310) 3.420 2.550 ( 2.573 -4.139 -0.700) 4.924 2.579 ( -6.260 0.284 3.753) 7.305 2.693 ( 2.037 -0.763 -0.178) 2.182 2.773 ( 2.776 -5.100 -0.933) 5.881 2.847 ( -1.094 2.015 -2.276) 3.231 3.004 ( -1.920 -4.837 -1.145) 5.329 3.054 ( 3.574 1.102 -1.110) 3.901 3.066 ( -3.193 0.223 1.103) 3.386 3.140 ( 2.869 -2.082 -0.416) 3.570 3.252 ( -3.443 -2.780 0.758) 4.490 3.350 ( -0.442 -1.172 0.726) 1.448 3.409 ( -1.985 -2.173 1.876) 3.490 3.438 ( -6.154 -3.868 0.013) 7.269 3.540 ( -0.412 -0.917 -3.028) 3.190 3.557 ( 0.382 -0.263 -0.294) 0.549 3.618 ( -1.134 -1.234 -0.727) 1.827 3.664 ( -0.995 0.661 0.650) 1.360 3.699 ( 3.596 -0.627 0.606) 3.700 3.771 ( -1.161 -1.343 -1.926) 2.620 3.819 ( 1.469 1.489 2.971) 3.634 3.859 ( 1.090 0.117 1.200) 1.625 3.940 ( 2.256 1.602 -0.099) 2.768 3.981 ( -1.111 0.524 -0.448) 1.308 4.028 ( 0.899 1.583 2.347) 2.970 4.104 ( -0.375 -0.157 1.828) 1.873 4.170 ( 1.340 -0.305 -0.731) 1.556 4.219 ( 0.154 1.912 -0.247) 1.934 4.301 ( -1.156 -1.598 -0.970) 2.198 4.315 ( -1.029 0.480 0.040) 1.136 4.345 ( 0.408 1.096 -0.673) 1.349 4.426 ( 1.873 1.502 -0.656) 2.489 4.508 ( -1.874 0.811 0.272) 2.059 4.594 ( 1.708 0.859 -2.208) 2.921 4.630 ( -0.377 0.554 1.357) 1.514 4.772 ( -0.906 0.551 -0.254) 1.090 4.864 ( 0.110 0.747 -0.591) 0.959 4.882 ( 1.520 -2.797 -0.109) 3.185 4.990 ( -1.709 -1.858 0.046) 2.525 5.082 ( 1.954 1.197 0.723) 2.403 5.167 ( -1.042 -0.788 3.965) 4.175 5.218 ( -1.668 1.059 -0.846) 2.149 5.337 ( 0.714 -4.171 -2.280) 4.806 5.347 ( 0.932 0.608 0.221) 1.135 5.446 ( 0.171 -1.974 0.198) 1.991 5.918 ( -2.674 -3.330 -0.080) 4.272 5.991 ( -1.784 -3.417 -0.156) 3.858 6.098 ( 0.139 1.281 0.867) 1.553 6.148 ( 0.421 0.164 -0.585) 0.739 6.390 ( -1.770 0.147 -1.095) 2.087 6.410 ( 0.179 0.719 -0.004) 0.741 6.496 ( 1.690 0.744 1.099) 2.149 6.560 ( 1.971 2.299 -0.486) 3.067 6.711 ( -1.213 -0.637 0.660) 1.521 6.725 ( -1.282 -0.214 -0.633) 1.446 10.694 ( -3.515 -0.286 1.480) 3.825 10.811 ( -2.035 -4.354 -0.819) 4.875 11.619 ( -0.793 0.322 0.536) 1.010 11.666 ( -0.001 0.371 -0.735) 0.823 12.341 ( -0.702 0.700 -0.464) 1.095 12.626 ( -1.457 0.400 -5.497) 5.701 12.702 ( -0.374 3.562 7.920) 8.692 12.814 ( -0.439 1.709 2.077) 2.725 12.949 ( 0.517 -0.052 -3.435) 3.474 12.977 ( 1.590 5.716 -1.276) 6.068 13.456 ( 0.549 1.256 4.048) 4.274 13.684 ( 3.662 -1.881 -3.739) 5.562 ======================= Grid point 63 (28/44) ======================= q-point: (-0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -4.822 0.945 6.798) 8.388 0.604 ( 2.505 10.681 -0.422) 10.979 0.775 ( -2.317 8.490 3.410) 9.438 0.976 ( -4.580 10.430 -0.863) 11.424 0.993 ( -3.362 4.949 -4.735) 7.630 1.122 ( -2.823 6.748 -8.465) 11.188 1.244 ( -1.337 0.035 5.088) 5.261 1.346 ( -1.365 0.021 1.227) 1.835 1.369 ( 1.354 -0.291 6.684) 6.826 1.458 ( -6.762 7.677 4.754) 11.281 1.562 ( -0.930 -1.962 -1.914) 2.894 1.670 ( 0.986 -3.946 2.222) 4.634 1.741 ( 4.313 -2.555 -2.375) 5.547 1.775 ( -0.419 -2.423 -6.029) 6.511 1.831 ( 0.435 -1.591 -0.175) 1.659 1.890 ( 0.642 0.142 -3.387) 3.450 2.039 ( -0.895 1.005 1.202) 1.804 2.196 ( 1.059 2.782 -3.684) 4.736 2.241 ( 2.393 0.130 3.245) 4.034 2.262 ( 2.388 -0.197 -0.121) 2.399 2.284 ( -0.370 1.096 0.404) 1.225 2.308 ( 5.498 4.842 -1.378) 7.455 2.407 ( -2.351 0.635 -0.774) 2.555 2.495 ( -1.834 -0.597 0.771) 2.077 2.600 ( 4.031 -2.245 2.590) 5.291 2.627 ( 2.508 -1.587 -1.658) 3.400 2.725 ( -1.316 -2.622 -5.238) 6.004 2.842 ( 0.470 -1.539 -1.262) 2.045 2.892 ( 5.670 -3.109 0.065) 6.467 2.997 ( -2.917 0.268 1.028) 3.104 3.020 ( -2.790 -1.875 3.055) 4.542 3.082 ( 2.715 1.349 -2.681) 4.047 3.200 ( -0.248 -1.679 -0.411) 1.746 3.246 ( -1.068 -1.935 2.188) 3.110 3.339 ( -4.866 -3.040 -1.021) 5.827 3.378 ( -1.391 0.754 -0.368) 1.625 3.439 ( -1.507 -3.506 3.487) 5.169 3.516 ( -0.927 -0.330 -3.180) 3.328 3.581 ( 0.472 -0.238 1.477) 1.569 3.629 ( -1.895 -0.530 0.943) 2.182 3.663 ( 3.537 -0.305 -0.141) 3.553 3.745 ( 1.630 0.526 1.620) 2.358 3.775 ( 0.163 -1.871 -1.717) 2.545 3.813 ( -2.474 0.526 0.076) 2.531 3.873 ( 1.278 0.866 2.849) 3.240 3.938 ( 0.801 2.479 1.215) 2.875 3.968 ( 0.503 -0.751 -1.716) 1.939 4.031 ( 0.421 0.886 0.948) 1.364 4.104 ( 0.800 0.704 0.543) 1.196 4.156 ( -2.720 2.199 -0.479) 3.531 4.198 ( 0.282 2.124 -0.380) 2.176 4.260 ( -4.257 -1.093 -0.171) 4.399 4.329 ( 1.268 0.679 0.922) 1.709 4.339 ( 1.100 -0.302 -2.046) 2.343 4.454 ( 3.337 0.890 -0.890) 3.566 4.464 ( -0.726 1.433 0.216) 1.621 4.577 ( -2.254 3.656 -0.616) 4.339 4.580 ( -0.620 1.700 -2.311) 2.935 4.768 ( 0.166 -0.821 2.579) 2.711 4.873 ( 0.947 -1.303 -1.764) 2.389 4.946 ( 1.244 -2.058 0.116) 2.408 4.989 ( -2.054 -2.805 0.698) 3.546 5.085 ( 1.772 2.164 0.095) 2.799 5.157 ( -2.037 0.988 0.696) 2.368 5.241 ( 2.005 -2.210 4.908) 5.744 5.342 ( -0.036 1.089 0.834) 1.372 5.392 ( 1.447 -2.580 -1.674) 3.399 5.480 ( 0.209 -3.237 -2.849) 4.317 5.946 ( -0.935 -4.343 0.744) 4.505 6.019 ( -0.606 -3.532 -2.658) 4.461 6.100 ( 1.135 -0.379 2.582) 2.846 6.149 ( 0.421 -0.093 -0.727) 0.846 6.357 ( -1.329 0.039 -0.274) 1.358 6.400 ( 0.475 2.162 -0.087) 2.215 6.499 ( 0.151 1.697 0.663) 1.828 6.532 ( 0.225 3.564 -0.463) 3.601 6.711 ( -0.882 -1.268 0.456) 1.611 6.718 ( -0.624 -1.173 -0.236) 1.350 10.674 ( -1.014 -1.373 5.104) 5.382 10.860 ( -1.497 -7.308 -1.370) 7.584 11.601 ( -0.638 0.989 0.677) 1.358 11.655 ( -0.659 -0.122 -1.466) 1.612 12.331 ( 1.255 0.718 -0.420) 1.505 12.526 ( -7.292 0.441 -2.508) 7.724 12.695 ( 2.704 5.351 5.992) 8.476 12.788 ( -0.762 2.059 3.543) 4.168 12.899 ( -0.618 5.785 -2.916) 6.508 12.930 ( -0.377 0.861 -3.999) 4.108 13.459 ( 0.388 2.558 6.462) 6.961 13.732 ( 3.044 -0.231 -8.189) 8.740 ======================= Grid point 64 (29/44) ======================= q-point: (-0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 5.260 7.514 6.879) 11.466 0.528 ( 1.808 5.888 7.432) 9.653 0.712 ( 0.826 4.766 1.717) 5.133 0.792 ( 0.361 4.460 -0.912) 4.566 0.905 ( 1.036 4.228 -5.424) 6.954 0.963 ( -1.100 5.944 -12.087) 13.514 1.140 ( -3.127 16.178 16.241) 23.136 1.316 ( -1.869 -1.168 3.475) 4.115 1.381 ( 1.499 -2.597 -0.265) 3.010 1.473 ( -2.945 3.727 -7.646) 9.001 1.482 ( 2.283 -5.222 10.263) 11.740 1.733 ( -0.625 -0.445 -1.358) 1.560 1.757 ( -3.217 -5.067 -7.782) 9.828 1.781 ( 0.053 0.304 -3.647) 3.660 1.885 ( -0.918 -7.033 0.725) 7.130 1.933 ( 1.105 -3.395 -5.351) 6.432 2.038 ( 2.319 0.577 3.399) 4.155 2.112 ( -0.596 1.192 -2.790) 3.092 2.243 ( -2.134 3.506 2.382) 4.746 2.271 ( -0.872 -0.278 -0.314) 0.968 2.315 ( 2.762 2.500 1.003) 3.858 2.361 ( 1.903 0.034 0.712) 2.032 2.414 ( 4.460 -2.066 -1.243) 5.070 2.461 ( -3.553 0.501 -0.126) 3.590 2.650 ( -5.459 -2.938 2.582) 6.716 2.702 ( 1.756 -2.528 -0.802) 3.181 2.733 ( 5.054 1.540 -3.966) 6.606 2.795 ( -3.164 0.134 -5.288) 6.164 2.945 ( -2.115 1.547 -0.344) 2.643 2.986 ( 1.201 1.824 -1.998) 2.960 3.018 ( -1.315 -1.878 4.104) 4.701 3.105 ( 3.562 -0.282 -3.781) 5.202 3.228 ( 3.569 -0.303 2.651) 4.456 3.269 ( -3.412 -3.994 2.497) 5.816 3.325 ( -0.063 -0.244 0.327) 0.413 3.381 ( 1.013 -1.350 -1.012) 1.968 3.456 ( -3.110 -2.332 3.157) 5.008 3.514 ( 0.492 -0.756 -1.430) 1.691 3.584 ( 0.847 1.267 2.908) 3.284 3.618 ( -0.026 0.725 -1.253) 1.448 3.707 ( 0.965 1.645 1.615) 2.499 3.753 ( 0.289 -0.893 -0.291) 0.983 3.775 ( -1.128 -2.012 0.068) 2.308 3.809 ( 0.601 -1.905 -1.313) 2.391 3.882 ( -0.370 -0.280 2.818) 2.856 3.935 ( 1.404 0.950 1.839) 2.501 3.968 ( -0.921 1.177 -3.005) 3.356 3.990 ( -4.671 0.563 -2.181) 5.186 4.078 ( -2.765 2.080 2.347) 4.181 4.099 ( 4.373 2.938 0.576) 5.299 4.203 ( 0.323 2.344 -0.891) 2.528 4.209 ( 2.339 2.178 -1.760) 3.649 4.327 ( -1.242 -0.836 1.355) 2.019 4.341 ( 0.068 0.408 -0.291) 0.506 4.454 ( -1.448 0.511 0.029) 1.536 4.471 ( 0.163 1.232 0.289) 1.276 4.483 ( -1.109 3.821 0.117) 3.980 4.546 ( 1.228 1.844 -3.885) 4.473 4.799 ( -0.043 -0.965 4.216) 4.325 4.886 ( -0.280 -0.508 -3.224) 3.276 4.978 ( -0.118 -1.574 1.393) 2.105 5.011 ( 0.281 -2.211 -0.703) 2.337 5.090 ( 0.417 0.387 0.690) 0.895 5.111 ( -0.666 2.023 -0.953) 2.334 5.311 ( 0.008 -0.082 4.876) 4.877 5.332 ( -0.326 -1.079 3.551) 3.725 5.437 ( 1.347 -1.529 -1.317) 2.426 5.501 ( -1.104 -2.848 -5.713) 6.478 5.995 ( -0.098 -3.528 0.892) 3.640 6.029 ( -0.606 -1.997 -1.692) 2.686 6.151 ( -0.996 -2.341 0.730) 2.646 6.166 ( 0.508 -1.490 -0.370) 1.617 6.358 ( 0.936 1.996 0.559) 2.275 6.367 ( 0.036 2.979 -0.195) 2.986 6.483 ( -1.336 -0.212 0.587) 1.474 6.492 ( 3.416 1.528 -0.202) 3.747 6.719 ( -0.339 -1.100 0.513) 1.260 6.730 ( 0.393 -0.904 -0.311) 1.033 10.804 ( 6.821 -9.207 9.630) 14.968 10.924 ( -3.236 -7.662 -2.247) 8.616 11.586 ( 0.331 0.872 1.511) 1.775 11.637 ( -0.978 -0.327 -2.573) 2.772 12.362 ( -1.189 -0.265 2.198) 2.513 12.403 ( -1.901 0.865 -1.171) 2.395 12.690 ( 2.579 4.456 4.803) 7.041 12.768 ( -1.162 2.427 2.558) 3.713 12.800 ( 0.252 3.864 -2.068) 4.389 12.889 ( -0.041 1.587 -5.053) 5.297 13.447 ( 0.207 4.320 7.771) 8.894 13.681 ( -0.966 5.247 -13.300) 14.331 ======================= Grid point 67 (30/44) ======================= q-point: ( 0.29 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 4.247 0.000 -3.028) 5.216 0.843 ( -0.971 -0.000 0.666) 1.178 1.069 ( 5.809 0.000 7.983) 9.873 1.115 ( 5.896 0.000 -4.970) 7.711 1.138 ( 9.460 0.000 3.542) 10.102 1.204 ( 2.047 0.000 -1.117) 2.332 1.330 ( 0.668 0.000 -6.621) 6.654 1.409 ( 5.139 0.000 -9.560) 10.854 1.439 ( 2.349 0.000 4.943) 5.473 1.572 ( -2.568 -0.000 1.000) 2.756 1.581 ( -4.382 -0.000 0.949) 4.483 1.693 ( 6.337 0.000 2.293) 6.740 1.772 ( 0.784 0.000 -2.560) 2.677 1.844 ( -1.574 -0.000 0.191) 1.586 1.991 ( 0.326 0.000 7.189) 7.197 2.021 ( -3.503 -0.000 -6.656) 7.522 2.028 ( 6.091 0.000 5.013) 7.888 2.064 ( -8.265 -0.000 -7.933) 11.456 2.148 ( -2.958 -0.000 6.784) 7.401 2.153 ( 1.773 0.000 -3.040) 3.519 2.330 ( 3.189 0.000 6.338) 7.095 2.354 ( 3.794 0.000 -1.486) 4.074 2.412 ( 7.252 0.000 1.804) 7.473 2.470 ( -3.141 -0.000 0.190) 3.147 2.524 ( 4.928 0.000 0.896) 5.009 2.589 ( -0.334 -0.000 -0.249) 0.416 2.649 ( -1.940 -0.000 -1.368) 2.374 2.833 ( -5.400 -0.000 5.812) 7.934 2.905 ( -1.290 -0.000 -0.336) 1.333 2.953 ( -1.009 -0.000 -1.434) 1.753 2.960 ( -0.719 -0.000 2.398) 2.503 3.024 ( -1.388 -0.000 -3.228) 3.513 3.127 ( 0.691 0.000 -3.546) 3.612 3.228 ( -3.785 -0.000 -4.412) 5.813 3.307 ( -2.842 -0.000 -0.757) 2.941 3.423 ( -3.884 -0.000 -0.415) 3.906 3.472 ( -2.208 -0.000 0.106) 2.210 3.518 ( 0.370 0.000 -2.386) 2.414 3.549 ( -3.345 -0.000 1.111) 3.525 3.576 ( 0.178 0.000 1.368) 1.380 3.647 ( -0.767 -0.000 -0.491) 0.911 3.677 ( 1.021 0.000 0.093) 1.025 3.775 ( -0.749 -0.000 4.620) 4.680 3.786 ( 1.002 0.000 -0.220) 1.025 3.864 ( 1.146 0.000 0.734) 1.361 3.865 ( 1.317 0.000 -3.079) 3.349 4.017 ( -1.430 -0.000 -0.130) 1.436 4.067 ( 0.091 0.000 3.982) 3.983 4.093 ( 2.754 0.000 1.867) 3.327 4.158 ( 4.730 0.000 -1.321) 4.911 4.279 ( -3.051 -0.000 -2.753) 4.109 4.313 ( 0.634 0.000 1.675) 1.791 4.365 ( 1.834 0.000 -3.894) 4.304 4.370 ( -5.027 -0.000 2.955) 5.831 4.436 ( -0.071 -0.000 0.200) 0.212 4.444 ( 2.910 0.000 0.924) 3.053 4.571 ( 5.213 0.000 -4.947) 7.187 4.643 ( 0.573 0.000 5.298) 5.329 4.798 ( -0.135 -0.000 -2.015) 2.019 4.823 ( -0.318 -0.000 3.154) 3.170 4.930 ( 0.012 0.000 -0.690) 0.690 4.930 ( -1.619 -0.000 0.121) 1.623 5.068 ( -1.076 -0.000 -0.700) 1.284 5.162 ( 1.192 0.000 -2.429) 2.706 5.248 ( -1.420 -0.000 -5.768) 5.940 5.288 ( -4.220 -0.000 4.844) 6.425 5.352 ( -0.690 -0.000 3.658) 3.723 5.398 ( 0.091 0.000 -1.970) 1.972 5.924 ( -5.674 -0.000 -1.550) 5.882 5.958 ( -4.158 -0.000 1.796) 4.529 6.125 ( 0.226 0.000 0.664) 0.702 6.138 ( 1.666 0.000 -0.619) 1.778 6.409 ( 1.189 0.000 1.144) 1.650 6.421 ( 3.247 0.000 1.135) 3.440 6.460 ( -2.131 -0.000 -3.037) 3.710 6.541 ( 3.619 0.000 0.522) 3.656 6.736 ( -1.264 -0.000 0.430) 1.335 6.760 ( -1.019 -0.000 -0.304) 1.063 10.725 ( -2.965 -0.000 -3.912) 4.908 10.822 ( -6.015 -0.000 2.910) 6.682 11.627 ( -0.830 -0.000 1.301) 1.543 11.674 ( 1.284 0.000 -1.369) 1.877 12.394 ( -2.857 -0.000 1.424) 3.192 12.610 ( 5.852 0.000 -5.164) 7.805 12.743 ( -0.217 -0.000 6.572) 6.576 12.832 ( 3.639 0.000 1.218) 3.838 12.936 ( 1.606 0.000 -6.537) 6.731 13.102 ( 1.074 0.000 3.135) 3.313 13.466 ( 1.588 0.000 2.018) 2.567 13.529 ( 4.422 0.000 -2.016) 4.860 ======================= Grid point 68 (31/44) ======================= q-point: ( 0.43 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -1.196 7.505 2.026) 7.865 0.862 ( -1.399 0.969 -3.120) 3.554 1.131 ( 0.507 3.506 -0.022) 3.543 1.182 ( 2.767 -2.556 4.164) 5.615 1.212 ( 2.886 -0.285 -0.865) 3.027 1.282 ( 2.146 5.682 -3.274) 6.900 1.295 ( 5.190 1.841 1.941) 5.839 1.427 ( 3.253 2.622 -5.693) 7.062 1.485 ( 2.961 2.811 2.027) 4.558 1.530 ( -2.115 -3.910 -3.712) 5.791 1.555 ( -0.622 1.415 -0.095) 1.549 1.674 ( -2.090 9.759 -0.120) 9.981 1.762 ( 1.678 5.830 0.445) 6.083 1.865 ( 1.949 -3.116 2.727) 4.577 1.874 ( -5.971 3.762 -4.835) 8.555 1.950 ( 3.170 2.184 -1.547) 4.149 2.058 ( 0.531 -3.332 3.113) 4.591 2.090 ( -0.081 1.267 4.351) 4.533 2.211 ( 1.664 -6.499 2.984) 7.343 2.233 ( 4.152 -1.146 -0.641) 4.354 2.308 ( -0.843 3.128 3.587) 4.833 2.385 ( 3.854 1.331 -0.586) 4.119 2.435 ( -3.693 0.898 -2.373) 4.481 2.506 ( -0.151 -4.049 0.044) 4.052 2.560 ( 4.910 2.722 1.077) 5.717 2.621 ( -1.394 -0.323 1.335) 1.957 2.655 ( 3.429 0.430 -3.156) 4.680 2.771 ( -3.697 1.243 1.795) 4.294 2.853 ( -3.299 -3.087 1.389) 4.727 2.920 ( -0.637 2.652 -0.363) 2.751 3.004 ( -2.655 -4.902 3.032) 6.346 3.019 ( -1.220 -3.918 -0.115) 4.105 3.085 ( -0.942 1.584 -6.098) 6.371 3.178 ( -3.556 -3.427 -3.469) 6.035 3.261 ( -4.622 -2.777 -1.302) 5.547 3.349 ( -4.124 -0.923 0.312) 4.237 3.421 ( -2.726 0.815 1.108) 3.054 3.545 ( 0.621 -0.128 -0.271) 0.689 3.554 ( 2.902 0.079 -1.335) 3.196 3.578 ( 0.506 -0.449 -0.713) 0.983 3.663 ( 1.984 -1.525 -1.864) 3.120 3.688 ( 0.591 0.590 0.699) 1.089 3.768 ( -0.757 0.971 2.474) 2.764 3.826 ( 1.769 -1.101 2.092) 2.953 3.877 ( 2.767 1.300 1.187) 3.279 3.921 ( 2.431 -2.112 -0.384) 3.243 3.999 ( -0.118 0.056 -1.674) 1.679 4.055 ( -2.455 0.785 4.523) 5.205 4.131 ( 1.501 1.378 2.604) 3.306 4.177 ( -1.530 0.824 -0.301) 1.764 4.229 ( -1.258 0.256 -2.214) 2.560 4.291 ( -1.971 -0.858 -0.532) 2.214 4.321 ( -1.761 0.774 1.041) 2.187 4.377 ( 1.469 0.212 -2.661) 3.047 4.439 ( -0.238 -0.207 0.934) 0.986 4.485 ( 0.107 -0.966 -0.561) 1.122 4.632 ( 4.834 0.134 -3.322) 5.867 4.670 ( 2.094 2.039 4.018) 4.969 4.771 ( 0.001 1.348 -1.309) 1.879 4.842 ( -0.062 -0.558 0.451) 0.720 4.902 ( -0.397 1.101 0.108) 1.175 4.951 ( 0.124 -1.433 0.327) 1.475 5.059 ( -0.245 -1.260 0.834) 1.530 5.192 ( 0.588 -2.973 -2.283) 3.794 5.196 ( -2.715 1.290 0.935) 3.148 5.239 ( -2.454 -1.205 -1.124) 2.956 5.364 ( 0.892 0.694 1.214) 1.658 5.401 ( -0.421 -1.299 -0.105) 1.369 5.848 ( -4.469 -1.560 -0.651) 4.778 5.912 ( -3.868 -1.888 0.824) 4.382 6.126 ( 0.005 0.633 0.826) 1.041 6.156 ( 1.154 0.308 -0.831) 1.455 6.391 ( -2.688 0.002 -1.459) 3.058 6.422 ( 0.183 0.229 0.845) 0.894 6.506 ( 3.883 -0.032 0.785) 3.961 6.592 ( 3.224 0.333 -0.415) 3.268 6.710 ( -1.958 0.279 0.742) 2.112 6.733 ( -1.844 0.443 -0.717) 2.028 10.670 ( -3.469 -1.041 -1.578) 3.950 10.747 ( -5.003 -0.750 1.376) 5.243 11.623 ( -0.359 0.048 1.348) 1.396 11.680 ( 0.545 0.389 -1.455) 1.602 12.364 ( -0.989 0.689 1.550) 1.964 12.624 ( -0.709 -0.139 -7.018) 7.056 12.796 ( 4.248 2.283 8.364) 9.654 12.864 ( 1.150 1.646 1.012) 2.249 12.938 ( 0.809 -0.718 -4.068) 4.209 13.107 ( 1.234 3.050 0.714) 3.367 13.486 ( 1.487 1.247 2.448) 3.123 13.609 ( 3.608 -2.807 -2.797) 5.359 ======================= Grid point 69 (32/44) ======================= q-point: (-0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -2.293 8.652 6.154) 10.862 0.797 ( -0.071 3.830 -4.545) 5.944 1.036 ( -0.644 8.779 1.867) 8.999 1.195 ( 1.620 5.913 0.013) 6.131 1.223 ( -1.105 5.867 -1.034) 6.059 1.266 ( 1.729 2.160 -0.923) 2.917 1.306 ( 0.631 2.997 5.956) 6.698 1.386 ( -1.080 3.665 0.516) 3.855 1.444 ( 0.078 3.267 -0.957) 3.405 1.488 ( -1.867 6.505 -4.792) 8.293 1.548 ( -0.947 -4.416 -7.822) 9.032 1.584 ( 1.900 2.185 3.227) 4.336 1.696 ( -0.430 4.472 2.801) 5.294 1.749 ( -0.277 1.342 -6.977) 7.111 1.919 ( 4.528 2.842 -0.317) 5.356 2.042 ( 2.139 3.368 5.050) 6.436 2.060 ( -0.007 -0.491 5.527) 5.549 2.150 ( 2.442 -3.390 -0.472) 4.205 2.223 ( 1.415 0.277 -0.509) 1.530 2.291 ( -3.177 1.937 -3.668) 5.225 2.299 ( -0.616 -2.508 -1.654) 3.067 2.392 ( 1.450 -0.888 3.397) 3.799 2.452 ( 2.046 -1.284 0.504) 2.468 2.491 ( -1.455 0.307 -4.281) 4.532 2.533 ( -4.346 4.369 4.909) 7.879 2.620 ( 5.334 -0.544 0.427) 5.379 2.688 ( 0.637 1.409 -0.728) 1.709 2.787 ( 4.524 -3.059 -1.348) 5.625 2.852 ( -1.193 -0.012 -0.814) 1.444 2.885 ( -2.421 -2.864 -0.247) 3.759 3.012 ( -3.501 -3.395 3.018) 5.735 3.048 ( -3.429 -4.261 -1.999) 5.824 3.078 ( -0.077 -4.112 0.386) 4.131 3.169 ( -4.387 -4.291 -2.613) 6.670 3.243 ( -0.476 -3.091 -0.771) 3.221 3.338 ( -2.192 -3.319 -0.198) 3.983 3.395 ( -0.958 -0.076 2.179) 2.382 3.518 ( -1.207 0.768 -2.910) 3.243 3.590 ( 3.913 0.836 -2.332) 4.631 3.617 ( 1.831 -0.256 1.678) 2.497 3.683 ( 0.931 1.629 0.654) 1.987 3.717 ( 1.742 -2.516 -2.320) 3.840 3.753 ( -0.648 0.858 2.414) 2.643 3.846 ( -1.813 0.365 1.234) 2.224 3.911 ( 2.341 1.521 3.502) 4.479 3.957 ( 0.842 -0.195 -1.277) 1.542 3.999 ( 1.139 1.600 -0.975) 2.193 4.042 ( -0.489 -0.811 3.343) 3.474 4.095 ( -1.578 1.121 0.662) 2.046 4.172 ( -1.262 0.095 1.326) 1.833 4.205 ( -1.816 -1.757 1.097) 2.754 4.280 ( -1.776 1.647 0.161) 2.428 4.301 ( 1.489 -1.823 -1.324) 2.701 4.378 ( 1.032 1.141 -3.064) 3.428 4.447 ( -0.439 -1.247 -0.112) 1.327 4.476 ( -0.213 0.032 -2.825) 2.834 4.653 ( -0.116 2.811 2.186) 3.563 4.678 ( 3.387 4.348 -0.856) 5.578 4.762 ( 0.078 -0.010 0.114) 0.138 4.848 ( -0.424 -1.462 -1.104) 1.880 4.893 ( 1.205 0.384 0.365) 1.317 4.952 ( -1.322 -0.318 0.210) 1.376 5.113 ( 1.886 -2.262 2.233) 3.696 5.149 ( -2.584 0.052 3.363) 4.241 5.205 ( 0.391 -0.393 -1.933) 2.011 5.273 ( 0.479 -5.392 -2.633) 6.020 5.370 ( 0.690 0.555 0.110) 0.893 5.410 ( -1.038 -1.590 0.230) 1.912 5.834 ( -1.783 -3.612 0.541) 4.065 5.902 ( -2.448 -4.135 -0.892) 4.888 6.117 ( -0.116 0.985 1.303) 1.637 6.158 ( 0.468 0.646 -1.125) 1.379 6.358 ( -0.927 0.076 -0.012) 0.930 6.418 ( -0.696 -0.018 -0.062) 0.699 6.548 ( 2.198 1.636 1.229) 3.003 6.621 ( 2.315 2.003 -1.361) 3.350 6.683 ( -1.779 -0.518 0.825) 2.028 6.696 ( -1.763 -0.274 -0.637) 1.894 10.639 ( -2.313 -1.371 1.398) 3.030 10.713 ( -2.859 -3.431 -0.832) 4.543 11.621 ( -0.188 0.489 1.265) 1.369 11.669 ( 0.006 0.859 -1.498) 1.727 12.357 ( 0.735 1.041 1.761) 2.174 12.555 ( -3.557 1.225 -5.639) 6.778 12.838 ( 1.476 3.904 4.039) 5.808 12.857 ( 2.592 3.502 5.433) 6.965 12.938 ( 0.281 -0.126 -3.850) 3.862 13.063 ( 0.327 5.203 -1.438) 5.408 13.501 ( 0.679 1.022 4.586) 4.748 13.677 ( 2.040 -2.899 -5.045) 6.166 ======================= Grid point 70 (33/44) ======================= q-point: (-0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -1.489 5.221 9.407) 10.862 0.734 ( 2.026 4.327 -6.547) 8.105 0.927 ( 1.835 10.477 6.689) 12.565 1.077 ( -2.669 12.150 -0.797) 12.465 1.126 ( 5.031 12.087 -2.067) 13.254 1.134 ( -2.200 6.845 -6.641) 9.788 1.288 ( 1.991 2.586 4.057) 5.207 1.358 ( -1.030 2.245 0.545) 2.529 1.399 ( 0.098 2.551 5.219) 5.810 1.465 ( -3.010 -5.654 1.797) 6.653 1.524 ( -1.168 3.375 -0.587) 3.619 1.601 ( 0.704 -3.776 -4.516) 5.929 1.673 ( -2.185 -0.758 -0.720) 2.423 1.726 ( 0.455 -1.210 -6.444) 6.573 1.932 ( -2.580 9.811 2.586) 10.469 1.958 ( 5.386 3.675 0.043) 6.520 2.066 ( 0.509 1.397 2.497) 2.907 2.166 ( -3.078 0.529 -5.851) 6.633 2.232 ( -0.436 -1.940 1.067) 2.256 2.288 ( 0.814 -3.082 -2.010) 3.769 2.348 ( 1.345 -0.089 3.528) 3.777 2.387 ( -0.672 2.794 5.065) 5.823 2.446 ( -2.400 -0.449 -2.232) 3.308 2.459 ( 5.091 3.900 -2.303) 6.815 2.521 ( -2.077 -4.321 3.432) 5.896 2.639 ( -1.222 -0.531 -5.196) 5.364 2.742 ( 5.339 -0.307 0.888) 5.421 2.795 ( -3.832 0.059 -4.302) 5.761 2.867 ( -5.531 -5.627 2.853) 8.391 2.955 ( 6.166 -3.169 -2.281) 7.299 3.025 ( 0.680 -0.087 4.470) 4.522 3.091 ( -2.242 -6.898 3.028) 7.860 3.107 ( -0.950 -2.787 -2.240) 3.699 3.166 ( 1.999 -3.743 -3.896) 5.760 3.304 ( 1.526 -2.224 1.513) 3.092 3.341 ( -1.885 -2.393 -1.100) 3.239 3.407 ( 0.037 -0.835 3.159) 3.268 3.490 ( -0.013 -0.343 -3.890) 3.905 3.605 ( -2.274 0.901 1.659) 2.956 3.632 ( 3.256 0.906 -0.556) 3.425 3.709 ( 1.047 -1.207 1.132) 1.958 3.745 ( 0.758 -0.380 1.422) 1.655 3.756 ( -1.458 -0.941 -1.577) 2.345 3.793 ( -0.570 1.521 -1.332) 2.101 3.905 ( -2.002 1.681 4.135) 4.892 3.973 ( 2.124 0.296 -1.456) 2.592 3.994 ( 1.074 2.453 2.289) 3.523 4.021 ( -1.768 1.367 -0.691) 2.339 4.099 ( -2.354 -0.821 3.164) 4.028 4.162 ( 2.343 0.743 -0.756) 2.571 4.200 ( -1.524 -1.041 1.584) 2.432 4.245 ( 0.369 0.932 0.144) 1.013 4.344 ( -1.024 0.384 -2.462) 2.694 4.362 ( 2.352 0.856 -2.779) 3.740 4.431 ( -2.417 -1.298 0.998) 2.919 4.486 ( 1.719 -0.801 -3.751) 4.203 4.595 ( -2.088 4.642 2.372) 5.616 4.638 ( 1.362 4.820 -1.332) 5.183 4.780 ( 1.008 -0.074 2.907) 3.078 4.852 ( -0.276 -1.641 -3.237) 3.640 4.936 ( -1.795 -0.977 0.707) 2.162 4.938 ( 1.854 -2.319 0.396) 2.996 5.116 ( -1.668 0.807 1.943) 2.685 5.161 ( 1.523 0.955 -0.568) 1.886 5.243 ( 0.720 -3.053 3.346) 4.587 5.332 ( -0.170 -3.802 -2.772) 4.708 5.376 ( -0.258 -0.730 1.534) 1.718 5.418 ( -0.338 -2.111 -2.067) 2.974 5.883 ( 0.075 -4.488 1.748) 4.817 5.936 ( -0.498 -5.069 -2.736) 5.782 6.113 ( 0.023 0.258 1.902) 1.920 6.150 ( 0.061 0.253 -1.234) 1.261 6.368 ( 1.904 -0.095 1.451) 2.395 6.399 ( -1.436 -0.033 -1.133) 1.829 6.537 ( 0.158 3.255 1.668) 3.661 6.583 ( -0.339 3.689 -2.175) 4.296 6.685 ( -0.291 -1.322 0.720) 1.533 6.698 ( 0.507 -1.320 -0.368) 1.461 10.663 ( 0.996 -2.902 4.099) 5.120 10.742 ( -0.619 -5.474 -2.571) 6.079 11.614 ( 0.026 0.928 1.132) 1.464 11.648 ( -0.112 1.055 -1.676) 1.983 12.373 ( 1.148 0.824 2.855) 3.185 12.455 ( -2.332 2.485 -4.407) 5.571 12.814 ( 0.218 3.059 3.814) 4.894 12.854 ( 1.129 5.083 5.985) 7.933 12.915 ( 0.213 2.451 -4.538) 5.162 12.975 ( -0.161 5.740 -3.694) 6.828 13.516 ( -0.098 1.049 7.396) 7.471 13.700 ( -0.277 -1.926 -7.984) 8.218 ======================= Grid point 71 (34/44) ======================= q-point: (-0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 1.495 -0.753 4.933) 5.209 0.699 ( 3.978 3.909 -5.473) 7.814 0.881 ( 4.359 8.355 8.360) 12.597 0.919 ( 3.701 9.108 -1.110) 9.893 0.960 ( -2.264 8.359 -11.139) 14.109 1.049 ( 6.017 9.802 -3.992) 12.175 1.304 ( 0.334 -0.112 1.881) 1.914 1.368 ( 2.002 -1.005 -2.289) 3.203 1.393 ( 1.861 5.229 12.411) 13.595 1.471 ( -1.217 0.961 0.139) 1.557 1.517 ( 2.102 -2.090 8.831) 9.315 1.623 ( 0.755 -2.932 -7.556) 8.140 1.653 ( -3.463 -2.073 2.750) 4.884 1.753 ( -0.455 -3.837 -3.147) 4.984 1.803 ( -3.472 0.008 0.865) 3.578 1.958 ( 3.556 5.225 -5.154) 8.155 2.088 ( -0.159 0.125 -1.540) 1.553 2.123 ( 3.146 1.348 1.355) 3.681 2.227 ( -2.059 0.650 1.469) 2.611 2.246 ( -5.821 2.448 2.259) 6.707 2.342 ( -3.237 -0.235 -3.890) 5.066 2.349 ( -1.838 -3.035 -2.966) 4.624 2.438 ( 0.706 4.534 -2.253) 5.112 2.489 ( 2.373 0.159 0.810) 2.513 2.531 ( -2.397 -1.501 5.668) 6.334 2.642 ( -3.939 -0.617 -2.652) 4.789 2.711 ( 1.009 -3.162 -2.575) 4.200 2.809 ( 0.673 -1.630 0.329) 1.794 2.857 ( -4.990 -3.927 2.192) 6.718 3.002 ( 0.729 1.704 1.531) 2.404 3.092 ( 2.253 1.837 -4.318) 5.205 3.114 ( 1.691 -3.366 -2.728) 4.651 3.175 ( 1.781 -3.731 2.290) 4.726 3.288 ( -3.559 -0.952 -0.164) 3.687 3.300 ( 6.034 -2.163 0.743) 6.452 3.361 ( 0.484 -0.675 0.770) 1.133 3.442 ( 1.451 -1.281 3.078) 3.636 3.500 ( 1.075 -1.530 -1.739) 2.554 3.591 ( 0.221 -0.756 -0.060) 0.790 3.656 ( 1.454 0.086 -0.535) 1.552 3.699 ( -2.786 0.047 -2.433) 3.700 3.722 ( -2.050 -1.582 2.377) 3.515 3.784 ( 2.138 -0.139 0.057) 2.143 3.803 ( 1.419 -0.399 -0.981) 1.770 3.881 ( -0.674 0.069 2.919) 2.996 3.933 ( -4.555 2.049 0.656) 5.037 3.972 ( -0.999 2.798 1.616) 3.382 3.998 ( 1.861 1.953 -0.191) 2.704 4.059 ( -3.022 1.051 1.472) 3.522 4.192 ( 2.980 -0.062 -0.364) 3.003 4.215 ( 1.896 0.892 -1.437) 2.541 4.277 ( 2.664 -1.364 -0.411) 3.021 4.306 ( -0.810 0.383 -1.103) 1.421 4.346 ( -0.138 1.506 0.183) 1.523 4.418 ( -2.137 -0.330 0.768) 2.294 4.481 ( -1.368 3.013 -0.917) 3.434 4.529 ( 0.677 2.001 0.926) 2.306 4.601 ( 1.692 3.381 -1.657) 4.128 4.798 ( -0.760 -0.305 1.957) 2.122 4.862 ( 0.477 -1.309 -2.437) 2.807 4.933 ( -1.871 -2.219 1.098) 3.103 5.002 ( 2.014 -2.630 -0.106) 3.314 5.078 ( -1.876 1.234 0.417) 2.284 5.162 ( 1.824 2.537 0.002) 3.125 5.301 ( -0.576 -2.857 4.584) 5.432 5.338 ( -0.819 0.282 0.375) 0.944 5.387 ( -2.493 -3.908 -2.784) 5.407 5.442 ( 0.841 -1.259 -1.359) 2.034 5.957 ( 0.931 -4.233 1.279) 4.519 5.984 ( 0.733 -3.040 -1.390) 3.422 6.121 ( -0.584 -0.544 1.669) 1.850 6.145 ( -0.728 -0.672 -1.228) 1.578 6.373 ( -0.605 0.283 -1.370) 1.524 6.396 ( 0.377 1.591 0.327) 1.668 6.484 ( -1.235 3.977 1.000) 4.283 6.550 ( 1.719 0.313 -0.996) 2.011 6.706 ( 0.401 -1.170 0.460) 1.320 6.727 ( 1.112 -1.132 -0.488) 1.660 10.784 ( 2.193 -7.381 5.047) 9.207 10.797 ( 0.346 -4.542 -4.014) 6.071 11.614 ( 0.774 0.610 1.211) 1.561 11.631 ( 0.570 0.799 -1.398) 1.708 12.333 ( -1.720 2.087 -0.729) 2.801 12.468 ( 4.628 -0.047 1.811) 4.970 12.791 ( -0.487 3.400 2.519) 4.259 12.816 ( 0.097 5.341 4.021) 6.686 12.844 ( 0.872 2.589 -3.160) 4.177 12.915 ( 1.515 2.575 -4.565) 5.455 13.520 ( -1.298 2.148 8.282) 8.654 13.650 ( -1.975 1.446 -8.827) 9.160 ======================= Grid point 75 (35/44) ======================= q-point: ( 0.43 0.43 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -1.363 -0.000 2.135) 2.533 0.828 ( -0.904 -0.000 -1.594) 1.832 1.160 ( 1.188 0.000 0.798) 1.431 1.200 ( -0.670 -0.000 6.587) 6.621 1.274 ( 5.326 0.000 -5.782) 7.861 1.318 ( 1.134 0.000 0.122) 1.141 1.391 ( -2.324 -0.000 -1.317) 2.671 1.430 ( -0.046 -0.000 -6.581) 6.582 1.444 ( 2.764 0.000 -2.571) 3.775 1.597 ( 3.857 0.000 2.337) 4.510 1.606 ( 3.195 0.000 -1.404) 3.490 1.690 ( -7.747 -0.000 -2.432) 8.120 1.778 ( 0.729 0.000 4.988) 5.041 1.864 ( 1.573 0.000 0.730) 1.734 1.939 ( 3.364 0.000 0.590) 3.415 1.992 ( 1.494 0.000 -6.851) 7.012 1.993 ( -2.204 -0.000 2.659) 3.454 2.150 ( -0.748 -0.000 9.209) 9.239 2.154 ( 3.919 0.000 -0.515) 3.952 2.296 ( 0.087 0.000 -5.344) 5.345 2.325 ( -3.214 -0.000 3.086) 4.455 2.348 ( -0.768 -0.000 -2.565) 2.677 2.447 ( 1.548 0.000 3.332) 3.674 2.469 ( -1.450 -0.000 -0.326) 1.486 2.581 ( 1.068 0.000 3.441) 3.603 2.686 ( 4.316 0.000 -4.323) 6.109 2.698 ( -5.088 -0.000 4.458) 6.765 2.761 ( 7.585 0.000 -0.508) 7.602 2.813 ( -1.328 -0.000 1.702) 2.159 2.905 ( -4.423 -0.000 -2.409) 5.037 2.929 ( -1.029 -0.000 0.743) 1.270 2.941 ( -3.399 -0.000 0.973) 3.535 3.036 ( -5.566 -0.000 0.795) 5.623 3.090 ( 0.156 0.000 -7.631) 7.633 3.204 ( -0.739 -0.000 -1.799) 1.944 3.276 ( -3.162 -0.000 -1.386) 3.453 3.399 ( -1.461 -0.000 3.344) 3.649 3.534 ( -1.418 -0.000 -1.766) 2.265 3.607 ( 3.231 0.000 -3.288) 4.609 3.617 ( 3.385 0.000 -0.015) 3.385 3.673 ( 2.623 0.000 -1.334) 2.943 3.713 ( 0.928 0.000 0.699) 1.162 3.778 ( -0.427 -0.000 3.513) 3.539 3.832 ( -1.319 -0.000 2.393) 2.732 3.942 ( 1.659 0.000 2.512) 3.010 3.948 ( 3.628 0.000 -0.653) 3.686 4.005 ( 3.016 0.000 -2.659) 4.021 4.030 ( -3.177 -0.000 4.033) 5.134 4.126 ( -2.321 -0.000 -1.085) 2.562 4.169 ( -3.359 -0.000 -0.118) 3.362 4.201 ( -0.736 -0.000 4.066) 4.132 4.258 ( 1.717 0.000 -2.120) 2.728 4.304 ( -3.305 -0.000 1.957) 3.841 4.365 ( -0.943 -0.000 -1.795) 2.027 4.450 ( 0.936 0.000 -2.093) 2.293 4.465 ( -1.009 -0.000 -0.445) 1.103 4.683 ( 3.819 0.000 -2.779) 4.723 4.754 ( 1.687 0.000 2.109) 2.701 4.773 ( 1.502 0.000 -2.442) 2.867 4.847 ( -0.457 -0.000 2.286) 2.331 4.906 ( -0.042 -0.000 0.901) 0.902 4.953 ( 0.631 0.000 0.018) 0.631 5.049 ( 0.210 0.000 2.199) 2.209 5.149 ( -2.623 -0.000 2.917) 3.922 5.172 ( -1.337 -0.000 -1.779) 2.225 5.208 ( 0.914 0.000 -4.079) 4.180 5.382 ( -0.307 -0.000 -0.418) 0.518 5.388 ( 0.243 0.000 0.954) 0.985 5.782 ( -2.219 -0.000 0.221) 2.230 5.841 ( -3.346 -0.000 -0.197) 3.352 6.133 ( -0.083 -0.000 1.150) 1.153 6.169 ( 0.622 0.000 -1.130) 1.290 6.360 ( -0.846 -0.000 0.044) 0.847 6.417 ( -0.966 -0.000 -0.159) 0.979 6.567 ( 3.302 0.000 1.221) 3.520 6.638 ( 2.791 0.000 -0.829) 2.912 6.681 ( -2.377 -0.000 0.979) 2.571 6.700 ( -2.299 -0.000 -1.280) 2.631 10.614 ( -1.852 -0.000 -0.269) 1.871 10.673 ( -4.002 -0.000 0.325) 4.015 11.628 ( -0.070 -0.000 1.800) 1.802 11.683 ( 0.385 0.000 -1.820) 1.860 12.373 ( 0.361 0.000 2.751) 2.774 12.574 ( -1.967 -0.000 -6.870) 7.146 12.891 ( 0.014 0.000 1.144) 1.144 12.918 ( 1.523 0.000 4.482) 4.734 12.929 ( 3.889 0.000 0.362) 3.906 13.137 ( -0.022 -0.000 -0.498) 0.498 13.521 ( 0.622 0.000 2.447) 2.524 13.624 ( 2.227 0.000 -3.779) 4.386 ======================= Grid point 76 (36/44) ======================= q-point: (-0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -0.233 6.983 3.531) 7.829 0.819 ( 0.737 1.585 -2.725) 3.237 1.152 ( 0.215 4.521 3.735) 5.869 1.229 ( 0.483 -1.091 4.665) 4.815 1.255 ( 0.034 3.643 -4.316) 5.649 1.332 ( 1.253 1.619 -0.714) 2.168 1.374 ( -0.750 -0.756 -4.219) 4.352 1.410 ( 2.749 1.593 0.994) 3.329 1.450 ( -4.021 4.901 -2.002) 6.648 1.511 ( 0.231 3.372 -4.037) 5.265 1.598 ( 1.754 7.966 -0.208) 8.159 1.623 ( -1.590 2.601 -1.215) 3.282 1.757 ( 0.480 5.667 2.742) 6.314 1.817 ( 0.596 7.737 -2.896) 8.282 1.945 ( 0.392 -4.209 2.274) 4.800 2.042 ( 0.014 -7.753 -4.164) 8.800 2.077 ( -0.116 -3.731 5.873) 6.959 2.131 ( -1.211 4.489 5.950) 7.551 2.200 ( -5.048 -2.775 -3.180) 6.581 2.236 ( 1.548 1.816 -2.633) 3.554 2.313 ( 2.620 -2.113 1.815) 3.824 2.388 ( -0.517 -2.679 -3.190) 4.197 2.446 ( -0.208 2.133 0.889) 2.320 2.466 ( 0.496 -1.915 -0.938) 2.189 2.592 ( -0.375 5.275 8.253) 9.802 2.702 ( 1.820 0.378 -0.279) 1.879 2.713 ( -0.675 -2.859 -0.330) 2.956 2.757 ( -0.333 3.324 0.931) 3.468 2.798 ( -2.348 -0.470 -1.784) 2.986 2.894 ( 0.177 -2.310 -2.581) 3.469 2.917 ( -0.427 -3.085 2.535) 4.016 2.980 ( 1.035 -2.077 0.325) 2.343 3.001 ( 0.404 -3.370 -0.863) 3.502 3.090 ( 2.269 -2.067 -5.273) 6.101 3.217 ( 0.830 -3.051 -0.031) 3.162 3.257 ( -1.528 -2.964 -2.198) 3.994 3.405 ( 0.507 0.314 4.165) 4.207 3.500 ( -0.567 0.651 -3.870) 3.965 3.631 ( 0.608 -0.846 -0.725) 1.269 3.632 ( -1.615 0.645 -0.134) 1.744 3.706 ( -0.864 0.210 -0.156) 0.902 3.712 ( 1.732 0.114 -0.932) 1.970 3.788 ( 0.642 1.474 2.662) 3.110 3.813 ( -0.887 -0.298 0.871) 1.279 3.954 ( -1.273 1.633 1.740) 2.705 3.978 ( 1.419 0.014 -0.151) 1.427 4.032 ( 1.449 -0.086 3.850) 4.115 4.053 ( 1.908 0.903 -0.433) 2.155 4.082 ( -2.012 0.388 -1.120) 2.335 4.115 ( -0.396 -2.172 -2.394) 3.256 4.226 ( 0.455 1.689 5.282) 5.564 4.251 ( -4.012 -0.349 2.641) 4.816 4.307 ( 3.714 -2.077 -1.934) 4.675 4.347 ( -1.900 -1.196 -1.609) 2.762 4.438 ( -0.074 0.995 -2.048) 2.278 4.462 ( 0.325 -0.924 -2.491) 2.677 4.703 ( -0.929 2.740 0.540) 2.943 4.724 ( 0.275 0.616 -1.659) 1.791 4.816 ( 3.231 1.781 0.606) 3.739 4.821 ( -2.221 0.970 0.284) 2.440 4.915 ( 0.800 0.181 1.306) 1.542 4.942 ( -0.592 0.952 -0.783) 1.368 5.103 ( 1.232 -3.661 3.542) 5.241 5.118 ( -2.556 -0.358 3.093) 4.029 5.191 ( 0.348 -3.896 -2.852) 4.841 5.213 ( 1.390 -0.457 -3.594) 3.880 5.380 ( -0.088 0.211 0.588) 0.631 5.387 ( -0.398 -0.434 -0.027) 0.590 5.789 ( 0.818 -2.063 1.198) 2.521 5.820 ( -0.990 -2.722 -1.334) 3.189 6.132 ( -0.103 0.650 1.412) 1.558 6.166 ( 0.082 0.529 -1.342) 1.445 6.367 ( 1.387 -0.011 1.264) 1.877 6.397 ( -1.228 -0.061 -1.195) 1.714 6.604 ( 0.921 1.377 1.937) 2.549 6.649 ( -2.215 0.768 -1.300) 2.680 6.660 ( -1.011 -0.499 0.098) 1.131 6.673 ( 2.232 -0.073 -0.738) 2.352 10.616 ( 0.846 -0.756 1.197) 1.649 10.643 ( -0.747 -1.981 -0.990) 2.338 11.631 ( -0.168 0.329 1.814) 1.851 11.676 ( 0.219 0.691 -1.894) 2.028 12.394 ( 0.993 0.533 3.776) 3.940 12.509 ( -1.821 1.201 -6.320) 6.686 12.876 ( -0.657 1.701 1.836) 2.587 12.912 ( -1.013 -0.028 -0.312) 1.060 13.007 ( 4.327 3.030 4.667) 7.048 13.101 ( -1.373 2.748 -2.745) 4.120 13.530 ( -0.448 0.379 3.965) 4.009 13.638 ( -0.089 -1.901 -4.877) 5.236 ======================= Grid point 77 (37/44) ======================= q-point: (-0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 1.125 8.482 6.386) 10.677 0.786 ( 2.004 3.651 -6.426) 7.658 1.115 ( 1.935 6.502 4.692) 8.248 1.145 ( -1.575 5.779 -5.436) 8.088 1.207 ( -3.501 10.643 -0.284) 11.208 1.286 ( -1.942 -2.279 -0.612) 3.056 1.338 ( 2.335 2.836 3.662) 5.187 1.388 ( 2.341 5.306 3.349) 6.697 1.404 ( -0.105 1.371 1.462) 2.007 1.484 ( -3.247 2.028 -1.525) 4.121 1.502 ( 1.717 3.681 -4.737) 6.240 1.575 ( 1.558 0.537 -2.050) 2.630 1.693 ( -0.943 2.538 -1.241) 2.978 1.721 ( -0.411 5.106 -1.016) 5.222 1.967 ( -6.519 3.902 -3.938) 8.558 2.066 ( 4.660 0.312 6.627) 8.107 2.099 ( 1.488 0.439 3.398) 3.736 2.153 ( -2.994 -6.984 -1.727) 7.792 2.192 ( 1.067 1.612 -1.213) 2.282 2.224 ( 0.170 -1.579 1.467) 2.162 2.323 ( -4.957 4.071 -1.439) 6.574 2.389 ( -2.668 1.584 1.629) 3.505 2.422 ( 2.505 -2.749 0.422) 3.743 2.506 ( 0.344 -2.300 -2.861) 3.686 2.562 ( 2.197 3.131 4.582) 5.969 2.663 ( 1.661 6.441 -4.497) 8.030 2.688 ( -4.565 -0.618 -1.114) 4.740 2.713 ( -4.860 -4.981 2.856) 7.523 2.812 ( -0.700 1.011 2.082) 2.418 2.939 ( 2.029 -4.770 -3.515) 6.263 3.001 ( 0.719 -6.595 2.540) 7.104 3.039 ( 1.824 -3.258 2.951) 4.760 3.094 ( 6.307 -2.590 -4.735) 8.301 3.184 ( 5.383 -3.826 -2.555) 7.081 3.258 ( -0.543 -2.956 -0.599) 3.064 3.308 ( 2.019 -3.680 1.027) 4.321 3.435 ( 1.902 0.582 4.054) 4.516 3.477 ( 0.519 0.255 -4.574) 4.611 3.571 ( -3.347 0.154 -0.390) 3.373 3.645 ( -1.599 -2.211 -0.389) 2.756 3.683 ( -1.920 -0.445 0.461) 2.024 3.711 ( -0.891 0.598 -1.827) 2.119 3.779 ( 0.452 0.691 1.757) 1.941 3.833 ( 2.178 1.557 0.685) 2.763 3.906 ( -1.637 1.108 2.813) 3.438 3.975 ( -4.753 0.814 -0.632) 4.864 4.000 ( 0.456 0.328 -0.816) 0.991 4.074 ( 0.091 1.607 0.823) 1.807 4.088 ( 2.985 1.929 1.963) 4.060 4.177 ( 2.053 -3.148 -0.401) 3.780 4.204 ( -1.125 1.083 1.698) 2.307 4.233 ( -0.972 -0.710 2.807) 3.054 4.316 ( 0.048 -0.152 -3.805) 3.808 4.383 ( 1.322 -1.932 -1.215) 2.637 4.413 ( -0.182 2.447 0.811) 2.584 4.478 ( 1.240 -1.366 -2.345) 2.984 4.634 ( -2.810 3.434 2.182) 4.945 4.696 ( 0.160 3.345 -0.802) 3.444 4.787 ( -1.908 -1.748 -1.454) 2.968 4.833 ( 1.749 1.261 0.081) 2.157 4.906 ( -1.535 0.278 -0.427) 1.618 4.950 ( 1.797 -0.715 0.341) 1.964 5.099 ( -1.710 0.059 1.883) 2.544 5.181 ( 0.293 -3.054 4.109) 5.129 5.232 ( 2.382 -0.695 -2.238) 3.342 5.237 ( -1.253 -4.646 -3.434) 5.912 5.371 ( -0.605 0.150 0.085) 0.629 5.403 ( 0.587 -1.149 0.676) 1.457 5.847 ( 1.401 -3.439 0.106) 3.714 5.882 ( 2.832 -3.971 -0.052) 4.877 6.126 ( -0.188 0.714 1.498) 1.670 6.149 ( -0.289 0.733 -1.362) 1.573 6.376 ( -0.608 0.075 -1.373) 1.503 6.405 ( 2.064 -0.188 1.070) 2.332 6.575 ( -1.946 2.313 1.850) 3.544 6.587 ( -2.187 1.264 -1.582) 2.980 6.682 ( 1.496 -0.569 0.534) 1.687 6.704 ( 1.847 -0.275 -0.754) 2.014 10.659 ( 1.608 -2.696 0.800) 3.240 10.700 ( 3.635 -2.594 -0.653) 4.513 11.630 ( 0.042 0.511 1.512) 1.597 11.659 ( 0.223 1.055 -1.675) 1.992 12.395 ( -1.260 2.230 1.008) 2.753 12.471 ( 2.283 0.192 -1.385) 2.677 12.851 ( -0.983 1.606 3.167) 3.685 12.885 ( -1.382 0.968 -0.046) 1.688 12.988 ( -1.298 5.489 -1.572) 5.855 13.029 ( 1.118 4.824 -1.504) 5.175 13.535 ( -1.634 -0.351 6.107) 6.331 13.630 ( -1.502 -1.923 -5.759) 6.254 ======================= Grid point 78 (38/44) ======================= q-point: (-0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.418 5.976 4.867) 7.719 0.738 ( 1.081 2.210 -8.092) 8.457 0.984 ( -2.144 6.801 -4.754) 8.570 1.058 ( 1.648 5.895 -0.153) 6.123 1.116 ( 4.488 7.717 7.488) 11.652 1.258 ( 1.945 5.593 -1.509) 6.111 1.310 ( -0.579 3.649 -1.951) 4.178 1.381 ( -4.017 -2.480 -1.191) 4.869 1.405 ( 3.177 0.903 -1.752) 3.739 1.443 ( -1.246 -0.657 4.120) 4.355 1.515 ( 2.562 -3.334 5.949) 7.285 1.617 ( 2.257 -0.148 1.228) 2.573 1.664 ( -0.671 -3.066 -0.822) 3.244 1.713 ( 2.535 1.920 -2.983) 4.360 1.789 ( -3.905 4.484 0.262) 5.952 2.040 ( -2.015 1.738 -3.264) 4.211 2.124 ( 1.073 6.181 -3.151) 7.020 2.144 ( -1.287 0.217 -0.378) 1.359 2.184 ( -6.042 0.609 -0.556) 6.098 2.223 ( -3.389 -0.937 -1.363) 3.771 2.264 ( -1.272 4.616 2.755) 5.524 2.313 ( 4.343 -3.440 7.905) 9.653 2.447 ( -1.865 2.326 -1.081) 3.171 2.524 ( 0.956 1.744 -1.807) 2.687 2.587 ( -1.365 -1.750 -2.875) 3.633 2.618 ( 4.453 1.531 2.459) 5.312 2.678 ( 1.663 -2.061 -1.542) 3.064 2.738 ( -2.016 -5.092 1.567) 5.696 2.775 ( -2.562 0.303 3.147) 4.069 3.007 ( 0.092 -2.392 -0.679) 2.488 3.057 ( -0.156 -1.775 -3.857) 4.248 3.111 ( 0.482 -1.398 -0.818) 1.690 3.160 ( -2.094 -1.534 -0.675) 2.683 3.282 ( 6.055 -3.533 -1.079) 7.093 3.349 ( 1.729 -3.298 0.518) 3.760 3.367 ( 1.879 0.670 2.858) 3.485 3.472 ( 1.876 0.435 3.068) 3.623 3.494 ( 2.973 -3.382 -3.201) 5.525 3.573 ( 1.454 -3.159 -1.942) 3.983 3.627 ( -1.618 0.637 -0.694) 1.872 3.668 ( -0.902 -0.593 -0.002) 1.080 3.694 ( -1.346 -1.016 0.726) 1.836 3.767 ( -1.903 -0.505 -1.522) 2.489 3.846 ( 1.311 0.698 2.105) 2.576 3.886 ( -3.730 1.536 -1.312) 4.242 3.906 ( 1.057 1.184 3.147) 3.525 3.981 ( -1.126 0.616 -1.041) 1.652 4.034 ( -1.174 2.890 1.258) 3.363 4.066 ( -2.052 3.448 3.218) 5.143 4.182 ( -1.151 -2.196 -0.755) 2.592 4.252 ( 2.785 -1.410 -1.775) 3.591 4.270 ( 1.981 -0.938 1.408) 2.605 4.316 ( 0.077 0.628 -1.468) 1.598 4.375 ( 0.104 2.784 -1.069) 2.984 4.397 ( -0.300 -0.586 0.624) 0.907 4.502 ( 0.890 0.392 -0.201) 0.993 4.557 ( -1.284 2.038 1.506) 2.840 4.656 ( 0.329 3.120 -0.862) 3.253 4.782 ( -0.764 -0.676 -0.942) 1.389 4.853 ( 1.143 -0.819 0.077) 1.408 4.884 ( -1.752 -1.189 -0.027) 2.117 4.996 ( 1.584 -2.130 -0.348) 2.678 5.074 ( -1.209 1.235 0.744) 1.881 5.209 ( -0.749 0.229 2.440) 2.563 5.260 ( -1.186 -3.887 -1.957) 4.511 5.280 ( 1.790 -1.873 -0.667) 2.675 5.356 ( -0.189 0.956 -0.615) 1.152 5.432 ( -0.024 -1.483 1.077) 1.833 5.924 ( 2.212 -3.749 -0.512) 4.383 5.975 ( 2.729 -2.487 0.776) 3.773 6.118 ( -0.763 0.437 0.318) 0.935 6.132 ( -0.142 0.340 -0.269) 0.456 6.374 ( 0.953 -0.027 -0.074) 0.957 6.415 ( -0.417 1.234 -0.243) 1.325 6.505 ( -2.561 2.157 0.541) 3.391 6.561 ( -0.174 0.238 -0.583) 0.653 6.710 ( 1.094 -0.153 0.535) 1.227 6.731 ( 1.281 -0.589 -0.752) 1.597 10.733 ( 1.121 -3.996 -0.353) 4.166 10.791 ( 3.719 -1.851 0.040) 4.154 11.632 ( 0.446 0.413 0.187) 0.636 11.650 ( 0.644 0.533 -0.199) 0.860 12.345 ( -0.065 1.958 -0.828) 2.127 12.535 ( 3.346 -0.865 2.323) 4.164 12.818 ( -1.707 2.224 0.987) 2.972 12.854 ( -0.577 0.897 -0.149) 1.077 12.890 ( -0.808 3.497 -1.196) 3.783 12.967 ( 0.611 4.915 -1.745) 5.251 13.519 ( -3.531 0.229 3.202) 4.772 13.612 ( -0.350 -0.789 -2.490) 2.635 ======================= Grid point 83 (39/44) ======================= q-point: (-0.43 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.688 0.000 0.639) 0.939 0.850 ( 2.612 0.000 -1.263) 2.901 1.136 ( -3.772 -0.000 4.102) 5.573 1.237 ( -4.178 -0.000 -4.182) 5.911 1.294 ( 1.208 0.000 2.361) 2.652 1.341 ( 4.968 0.000 -1.389) 5.159 1.367 ( -3.240 -0.000 -4.134) 5.252 1.382 ( -0.648 -0.000 -2.046) 2.146 1.494 ( 0.035 0.000 -6.328) 6.328 1.534 ( 2.484 0.000 4.909) 5.502 1.618 ( -2.515 -0.000 2.782) 3.750 1.654 ( -2.963 -0.000 -3.006) 4.221 1.841 ( -2.394 -0.000 0.925) 2.566 1.853 ( 1.080 0.000 3.312) 3.484 1.917 ( 0.703 0.000 -1.532) 1.686 1.959 ( 0.241 0.000 -3.254) 3.263 2.062 ( -4.314 -0.000 -3.619) 5.631 2.098 ( -0.010 -0.000 9.573) 9.573 2.138 ( -2.457 -0.000 3.227) 4.056 2.296 ( 0.789 0.000 1.436) 1.639 2.315 ( 2.197 0.000 0.450) 2.242 2.366 ( 1.786 0.000 -3.418) 3.856 2.462 ( 0.779 0.000 -0.154) 0.795 2.479 ( 2.099 0.000 -0.016) 2.099 2.603 ( -2.605 -0.000 2.583) 3.669 2.631 ( -7.328 -0.000 -2.011) 7.599 2.720 ( -4.165 -0.000 1.076) 4.302 2.806 ( 3.416 0.000 5.481) 6.459 2.817 ( 3.973 0.000 -2.987) 4.971 2.846 ( 0.952 0.000 0.736) 1.203 2.924 ( -3.257 -0.000 3.376) 4.691 2.953 ( 4.537 0.000 -0.425) 4.557 3.048 ( 4.588 0.000 -8.105) 9.313 3.113 ( 5.633 0.000 -4.925) 7.482 3.209 ( -0.908 -0.000 -2.189) 2.370 3.229 ( 4.287 0.000 2.605) 5.016 3.448 ( 2.308 0.000 5.116) 5.612 3.487 ( 0.359 0.000 -4.388) 4.403 3.586 ( -4.665 -0.000 -0.254) 4.672 3.602 ( -2.331 -0.000 0.424) 2.369 3.670 ( -2.400 -0.000 -0.583) 2.469 3.727 ( -0.864 -0.000 -0.991) 1.315 3.799 ( 0.915 0.000 1.693) 1.925 3.844 ( 1.344 0.000 2.608) 2.934 3.950 ( -2.817 -0.000 -1.664) 3.272 3.952 ( -2.751 -0.000 1.348) 3.063 4.025 ( -1.985 -0.000 -2.718) 3.366 4.096 ( 1.591 0.000 0.672) 1.727 4.103 ( 2.333 0.000 0.551) 2.397 4.123 ( 5.556 0.000 2.007) 5.908 4.209 ( -1.669 -0.000 1.297) 2.113 4.267 ( -0.143 -0.000 4.279) 4.282 4.291 ( -3.060 -0.000 -1.738) 3.519 4.341 ( 3.317 0.000 -1.721) 3.737 4.452 ( 1.138 0.000 -1.283) 1.715 4.460 ( 2.031 0.000 -0.460) 2.083 4.656 ( -5.327 -0.000 -0.215) 5.332 4.737 ( -0.265 -0.000 -0.495) 0.562 4.798 ( -2.552 -0.000 -0.601) 2.622 4.860 ( 1.086 0.000 0.643) 1.261 4.934 ( -0.693 -0.000 -0.908) 1.143 4.941 ( 1.173 0.000 1.177) 1.662 5.090 ( -1.700 -0.000 1.389) 2.195 5.106 ( 0.878 0.000 2.591) 2.736 5.154 ( 0.095 0.000 -2.088) 2.090 5.235 ( 3.294 0.000 -3.172) 4.573 5.366 ( -1.417 -0.000 0.792) 1.623 5.394 ( 0.717 0.000 0.350) 0.797 5.799 ( 1.569 0.000 -1.258) 2.011 5.821 ( 3.946 0.000 1.442) 4.201 6.139 ( -0.352 -0.000 1.326) 1.372 6.163 ( -0.269 -0.000 -1.283) 1.311 6.377 ( -0.497 -0.000 -1.330) 1.420 6.402 ( 2.180 0.000 1.122) 2.452 6.599 ( -2.851 -0.000 2.280) 3.650 6.604 ( -3.224 -0.000 -1.793) 3.689 6.677 ( 2.529 0.000 0.715) 2.628 6.706 ( 2.165 0.000 -1.042) 2.403 10.625 ( 1.176 0.000 -1.100) 1.610 10.665 ( 4.726 0.000 1.018) 4.834 11.637 ( -0.291 -0.000 2.007) 2.028 11.675 ( 0.074 0.000 -2.113) 2.114 12.430 ( 0.896 0.000 5.328) 5.402 12.473 ( -0.676 -0.000 -6.162) 6.199 12.875 ( -1.634 -0.000 1.446) 2.182 12.895 ( -1.558 -0.000 1.246) 1.995 13.069 ( -2.953 -0.000 -4.824) 5.656 13.102 ( 2.764 0.000 3.177) 4.211 13.528 ( -1.964 -0.000 3.765) 4.246 13.594 ( -1.617 -0.000 -3.832) 4.159 ======================= Grid point 84 (40/44) ======================= q-point: (-0.29 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.796 4.159 1.478) 4.485 0.847 ( 1.529 4.596 -3.693) 6.091 1.097 ( -5.576 -1.244 1.541) 5.917 1.159 ( -2.409 1.682 2.575) 3.907 1.248 ( -5.257 5.771 0.028) 7.807 1.271 ( -1.043 0.548 -1.181) 1.668 1.360 ( -2.743 -2.298 -2.784) 4.534 1.425 ( 1.234 1.393 -5.767) 6.060 1.470 ( 3.749 0.725 0.199) 3.824 1.508 ( -1.352 4.713 2.502) 5.504 1.546 ( -2.010 3.680 -3.012) 5.163 1.654 ( 3.762 2.462 5.539) 7.134 1.710 ( -0.114 7.436 0.002) 7.437 1.829 ( -0.568 6.351 -1.214) 6.490 1.889 ( -4.476 1.627 0.281) 4.771 1.979 ( -3.960 -6.871 -2.887) 8.440 2.095 ( 1.267 -4.023 2.078) 4.702 2.111 ( 0.170 -2.799 -0.082) 2.806 2.176 ( -0.124 -0.804 5.996) 6.051 2.288 ( 3.309 2.208 2.255) 4.572 2.332 ( -0.920 0.555 -5.028) 5.141 2.418 ( -3.914 2.880 0.426) 4.878 2.423 ( 0.957 2.477 -1.928) 3.281 2.467 ( 2.484 0.011 1.102) 2.717 2.574 ( -3.217 -4.501 3.724) 6.669 2.603 ( -0.136 -1.275 -1.556) 2.017 2.616 ( -6.250 -0.605 -0.900) 6.343 2.801 ( 3.714 6.536 -1.026) 7.587 2.848 ( 0.406 3.928 7.211) 8.221 2.903 ( -0.005 -3.648 -0.021) 3.649 2.954 ( 3.491 -4.824 0.676) 5.993 3.034 ( 1.586 -2.155 -0.134) 2.679 3.101 ( 2.614 -3.093 -7.269) 8.320 3.200 ( 3.901 -2.514 -4.119) 6.205 3.241 ( 4.146 -3.807 0.421) 5.645 3.334 ( 5.766 -1.556 1.556) 6.172 3.472 ( -0.457 1.081 -3.052) 3.270 3.502 ( 1.896 0.342 2.464) 3.128 3.524 ( -0.588 0.094 1.145) 1.290 3.582 ( -1.592 -2.204 0.008) 2.719 3.649 ( -0.621 -0.719 -0.579) 1.112 3.694 ( -1.792 0.198 -0.191) 1.813 3.795 ( -1.697 2.342 -0.511) 2.938 3.864 ( -0.275 -0.288 1.539) 1.589 3.896 ( -3.685 -0.813 -0.698) 3.838 3.912 ( -0.477 0.110 1.755) 1.822 3.996 ( -0.252 0.459 -3.045) 3.090 4.108 ( 0.542 1.361 1.357) 1.997 4.142 ( -3.001 1.695 3.854) 5.170 4.175 ( 1.318 -1.069 1.938) 2.576 4.189 ( -0.558 1.358 -2.990) 3.331 4.255 ( 2.779 -0.210 1.103) 2.997 4.308 ( 1.928 -2.111 -0.214) 2.867 4.381 ( 1.637 -0.152 -0.907) 1.878 4.459 ( -0.137 3.277 0.156) 3.284 4.478 ( 1.554 -0.834 -1.114) 2.086 4.584 ( -5.247 -1.868 1.177) 5.693 4.721 ( -2.378 -0.903 -0.350) 2.568 4.745 ( 0.332 2.697 -0.222) 2.727 4.863 ( -0.261 0.693 -0.517) 0.903 4.909 ( 0.271 2.083 -0.310) 2.124 4.965 ( 1.057 -0.697 -0.657) 1.426 5.081 ( -0.740 -0.702 0.419) 1.102 5.141 ( -0.624 -2.572 2.704) 3.784 5.167 ( 0.048 -2.712 -1.981) 3.359 5.283 ( 4.286 0.766 -1.746) 4.691 5.359 ( -0.500 -0.961 1.185) 1.606 5.403 ( 0.334 -0.113 0.026) 0.353 5.848 ( 3.555 -1.631 -0.667) 3.968 5.910 ( 4.873 -1.705 0.935) 5.246 6.132 ( -0.805 0.403 1.044) 1.378 6.148 ( -0.522 0.537 -0.930) 1.194 6.375 ( 0.738 0.040 -0.171) 0.758 6.429 ( 0.636 0.146 0.141) 0.668 6.538 ( -4.038 0.391 -1.751) 4.418 6.564 ( -2.276 -0.030 1.818) 2.912 6.716 ( 2.179 0.333 0.750) 2.328 6.730 ( 1.721 0.254 -0.875) 1.947 10.659 ( 2.211 -1.397 -0.735) 2.717 10.759 ( 5.968 -0.621 0.460) 6.018 11.640 ( -0.229 0.124 1.670) 1.690 11.664 ( 0.106 0.402 -1.839) 1.885 12.417 ( -0.175 3.026 -1.147) 3.241 12.492 ( 1.678 -2.221 2.090) 3.481 12.846 ( -2.505 0.429 1.793) 3.110 12.868 ( -2.446 0.139 1.886) 3.092 12.980 ( -3.223 2.359 -6.080) 7.275 13.112 ( 1.033 4.085 0.620) 4.259 13.506 ( -3.413 -0.602 3.683) 5.057 13.564 ( -1.663 -1.888 -2.591) 3.611 ======================= Grid point 85 (41/44) ======================= q-point: (-0.14 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -1.873 6.640 2.155) 7.228 0.748 ( -1.251 6.639 -5.344) 8.614 1.020 ( -3.714 2.220 1.661) 4.634 1.105 ( -0.813 1.978 4.295) 4.798 1.158 ( -3.858 -2.314 -0.072) 4.499 1.205 ( -6.259 0.401 -3.235) 7.057 1.315 ( -1.265 -0.073 -3.532) 3.753 1.399 ( -2.510 -0.654 -1.297) 2.900 1.408 ( -0.995 4.485 0.467) 4.618 1.517 ( 1.473 5.257 1.533) 5.671 1.548 ( 1.177 -3.501 -0.453) 3.721 1.601 ( 4.049 4.024 2.748) 6.336 1.719 ( -1.732 3.058 -3.490) 4.953 1.770 ( 5.089 2.979 5.907) 8.346 1.838 ( 1.368 2.852 3.025) 4.377 1.950 ( -2.568 -1.127 -3.781) 4.707 2.096 ( -4.060 1.246 -2.547) 4.953 2.148 ( -0.874 -1.677 -1.723) 2.559 2.155 ( -0.723 1.587 1.940) 2.609 2.236 ( -3.431 8.423 -2.181) 9.352 2.312 ( 0.687 -1.018 -0.904) 1.525 2.323 ( -2.389 1.522 -0.070) 2.834 2.428 ( -0.381 -4.865 3.210) 5.841 2.514 ( -0.347 0.603 -2.075) 2.188 2.551 ( -2.290 -2.671 1.456) 3.808 2.624 ( -0.020 -1.962 -1.796) 2.660 2.679 ( 5.322 -5.376 3.114) 8.180 2.772 ( 3.516 6.042 0.575) 7.014 2.831 ( 0.777 3.209 6.275) 7.090 2.953 ( -1.873 -2.459 -0.972) 3.240 3.023 ( 1.302 -1.441 -3.288) 3.819 3.087 ( 0.921 -3.576 2.090) 4.243 3.115 ( 0.354 -0.437 -4.597) 4.631 3.269 ( -1.052 -3.401 -2.071) 4.119 3.336 ( 2.119 -2.436 -0.033) 3.229 3.424 ( 1.147 1.435 0.040) 1.837 3.480 ( 4.311 -3.867 0.136) 5.793 3.540 ( 3.851 1.861 0.593) 4.318 3.566 ( 3.272 -2.666 -0.718) 4.282 3.611 ( -0.300 -3.365 0.279) 3.390 3.658 ( -0.120 -0.564 1.211) 1.342 3.677 ( -0.598 2.401 -1.291) 2.791 3.726 ( -1.143 -0.235 1.343) 1.779 3.852 ( -1.025 -0.357 -1.837) 2.134 3.859 ( -0.619 0.241 -0.229) 0.703 3.946 ( 0.854 -0.164 2.094) 2.268 3.966 ( -0.927 0.985 -1.194) 1.804 4.042 ( -5.213 3.504 1.704) 6.508 4.087 ( -1.556 1.758 3.184) 3.956 4.128 ( -1.567 -1.113 -1.225) 2.279 4.255 ( 0.006 -1.970 -0.116) 1.974 4.283 ( 2.137 0.094 -1.692) 2.728 4.348 ( 1.582 1.579 0.155) 2.241 4.384 ( -0.278 -0.337 -0.498) 0.662 4.416 ( -0.386 3.699 -0.305) 3.732 4.504 ( 0.148 -1.539 0.304) 1.576 4.540 ( -2.063 -1.524 0.645) 2.644 4.692 ( 0.022 2.203 -0.701) 2.312 4.752 ( -0.026 -1.741 0.334) 1.773 4.846 ( -0.384 -0.046 -0.237) 0.453 4.894 ( 1.465 2.136 0.117) 2.593 4.992 ( 1.070 -1.450 -1.179) 2.154 5.075 ( -0.590 0.663 0.267) 0.927 5.164 ( -1.214 -2.065 1.334) 2.742 5.204 ( -0.718 -3.271 0.475) 3.382 5.315 ( 1.718 0.551 -0.429) 1.854 5.383 ( 2.763 1.059 -1.770) 3.448 5.414 ( -0.149 -1.439 1.138) 1.840 5.931 ( 3.572 -1.938 0.036) 4.064 6.002 ( 3.570 -1.233 0.183) 3.781 6.109 ( -1.500 0.761 -0.077) 1.683 6.135 ( -0.086 0.057 0.258) 0.278 6.398 ( 1.600 0.199 1.466) 2.180 6.413 ( -1.184 0.455 -0.322) 1.308 6.466 ( -3.807 -0.207 -0.474) 3.842 6.548 ( -0.974 -0.414 -0.506) 1.173 6.736 ( 1.076 0.894 0.549) 1.503 6.744 ( 0.883 0.260 -0.783) 1.209 10.709 ( 0.868 -2.062 0.047) 2.238 10.847 ( 4.612 0.415 -0.306) 4.641 11.639 ( -0.284 0.093 0.475) 0.561 11.659 ( 0.313 0.149 -0.590) 0.684 12.376 ( 0.433 2.613 -0.175) 2.654 12.555 ( 0.731 -2.142 1.271) 2.596 12.804 ( -2.587 0.412 0.954) 2.788 12.839 ( -2.219 -0.546 1.729) 2.865 12.889 ( -1.852 1.406 -3.523) 4.221 13.039 ( -0.603 6.397 -0.933) 6.492 13.465 ( -3.730 -0.575 1.189) 3.957 13.586 ( 0.600 -3.141 -0.366) 3.218 ======================= Grid point 91 (42/44) ======================= q-point: (-0.29 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -2.930 -0.000 -0.175) 2.935 0.885 ( 0.095 0.000 -3.073) 3.074 1.001 ( -6.860 -0.000 3.882) 7.882 1.160 ( -3.592 -0.000 10.491) 11.089 1.183 ( -6.329 -0.000 -3.616) 7.289 1.236 ( -3.208 -0.000 0.978) 3.354 1.266 ( -3.372 -0.000 -5.064) 6.084 1.336 ( -6.596 -0.000 -11.113) 12.923 1.524 ( -0.307 -0.000 3.784) 3.796 1.541 ( -1.240 -0.000 -2.741) 3.008 1.569 ( 5.071 0.000 1.350) 5.247 1.729 ( -6.029 -0.000 1.109) 6.130 1.736 ( -0.091 -0.000 -0.363) 0.374 1.868 ( 4.060 0.000 7.759) 8.757 1.882 ( -0.617 -0.000 -2.247) 2.330 1.922 ( 2.766 0.000 1.710) 3.252 2.079 ( -0.723 -0.000 -0.550) 0.908 2.110 ( 3.248 0.000 -2.467) 4.079 2.163 ( -2.530 -0.000 -1.984) 3.215 2.288 ( -4.878 -0.000 2.806) 5.628 2.298 ( 0.123 0.000 -4.770) 4.771 2.453 ( -5.099 -0.000 5.074) 7.193 2.455 ( 3.263 0.000 2.282) 3.982 2.474 ( 0.229 0.000 -2.514) 2.524 2.488 ( -3.196 -0.000 -5.255) 6.151 2.545 ( -0.713 -0.000 3.352) 3.427 2.606 ( 3.920 0.000 0.454) 3.946 2.833 ( -3.731 -0.000 4.258) 5.661 2.927 ( 2.688 0.000 5.075) 5.743 2.930 ( 1.596 0.000 0.632) 1.717 2.970 ( 4.045 0.000 -0.172) 4.049 3.017 ( -0.766 -0.000 -1.669) 1.837 3.114 ( 5.101 0.000 -8.480) 9.896 3.202 ( 0.825 0.000 -0.914) 1.231 3.287 ( 4.050 0.000 -0.820) 4.132 3.413 ( 3.104 0.000 0.463) 3.138 3.470 ( 0.541 0.000 2.158) 2.225 3.494 ( 2.212 0.000 -1.800) 2.852 3.553 ( 0.155 0.000 -0.081) 0.175 3.604 ( 4.567 0.000 1.134) 4.706 3.655 ( 2.826 0.000 -1.121) 3.040 3.661 ( -2.254 -0.000 1.202) 2.554 3.781 ( -2.456 -0.000 0.070) 2.457 3.824 ( -2.237 -0.000 -2.807) 3.589 3.859 ( 0.019 0.000 1.401) 1.401 3.921 ( 0.639 0.000 -1.994) 2.094 3.992 ( 0.470 0.000 -1.027) 1.130 4.073 ( -6.060 -0.000 5.580) 8.237 4.122 ( -4.074 -0.000 0.265) 4.083 4.147 ( -2.718 -0.000 -0.764) 2.823 4.225 ( 2.766 0.000 0.740) 2.863 4.301 ( 2.115 0.000 0.555) 2.187 4.326 ( 1.751 0.000 -0.138) 1.756 4.421 ( 2.093 0.000 -0.762) 2.227 4.465 ( -3.602 -0.000 -1.191) 3.793 4.481 ( 0.312 0.000 -1.585) 1.615 4.486 ( -2.158 -0.000 1.740) 2.772 4.699 ( 0.205 0.000 1.034) 1.054 4.772 ( 0.560 0.000 -0.031) 0.561 4.857 ( -0.719 -0.000 0.232) 0.756 4.941 ( 1.571 0.000 -0.606) 1.684 4.954 ( 0.049 0.000 -2.711) 2.712 5.074 ( 0.490 0.000 0.038) 0.491 5.127 ( -0.335 -0.000 0.917) 0.976 5.147 ( 0.164 0.000 0.272) 0.318 5.340 ( -1.453 -0.000 3.254) 3.564 5.360 ( 4.502 0.000 -1.485) 4.741 5.410 ( 1.221 0.000 -1.583) 1.999 5.902 ( 4.599 0.000 0.291) 4.608 5.980 ( 5.020 0.000 -0.031) 5.021 6.122 ( -1.249 -0.000 0.699) 1.432 6.138 ( -0.821 -0.000 -0.433) 0.928 6.398 ( 1.890 0.000 1.822) 2.625 6.420 ( -2.080 -0.000 0.236) 2.094 6.463 ( -4.707 -0.000 -2.190) 5.191 6.539 ( -1.292 -0.000 0.504) 1.387 6.751 ( 0.995 0.000 -0.724) 1.231 6.751 ( 1.473 0.000 0.590) 1.587 10.680 ( 1.699 0.000 -0.410) 1.748 10.853 ( 6.116 0.000 0.159) 6.118 11.639 ( -0.865 -0.000 1.561) 1.785 11.663 ( 0.516 0.000 -1.707) 1.783 12.455 ( 2.265 0.000 -4.032) 4.625 12.485 ( -1.263 -0.000 5.286) 5.434 12.811 ( -3.034 -0.000 2.089) 3.684 12.824 ( -4.218 -0.000 2.055) 4.692 12.918 ( -3.256 -0.000 -5.873) 6.715 13.161 ( 1.317 0.000 -1.144) 1.745 13.458 ( -4.048 -0.000 3.598) 5.416 13.508 ( -2.080 -0.000 -1.800) 2.750 ======================= Grid point 92 (43/44) ======================= q-point: (-0.14 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -8.889 3.072 -0.851) 9.443 0.839 ( -2.986 7.545 0.121) 8.115 0.873 ( -11.917 -3.073 1.867) 12.447 1.049 ( -5.768 0.007 -2.677) 6.359 1.127 ( -5.998 1.623 -7.171) 9.489 1.166 ( -2.218 -2.688 -0.026) 3.485 1.230 ( -0.712 0.544 4.990) 5.069 1.272 ( -3.536 -5.154 0.562) 6.276 1.461 ( -4.178 4.221 -0.038) 5.939 1.544 ( 1.173 -0.063 3.523) 3.713 1.607 ( -3.098 -0.374 1.089) 3.305 1.626 ( -3.117 1.262 2.842) 4.403 1.723 ( 1.177 2.235 -3.495) 4.312 1.854 ( 0.825 2.148 -1.792) 2.917 1.914 ( 3.654 4.920 3.368) 6.993 2.015 ( -0.869 0.349 -0.720) 1.182 2.054 ( 5.584 0.112 5.207) 7.636 2.133 ( -0.982 -0.028 -4.750) 4.850 2.142 ( 0.535 0.381 -0.722) 0.976 2.237 ( -0.055 2.684 0.730) 2.782 2.300 ( -3.295 -2.654 -2.856) 5.105 2.358 ( -3.091 -0.996 -2.938) 4.380 2.367 ( -1.794 3.584 -5.872) 7.110 2.430 ( 1.411 2.742 1.652) 3.498 2.540 ( -1.910 -0.398 3.269) 3.807 2.639 ( 3.636 -5.515 3.058) 7.279 2.688 ( 3.867 -2.236 -0.774) 4.533 2.815 ( -2.683 -2.230 3.082) 4.654 2.912 ( 2.692 5.026 1.374) 5.865 2.943 ( 0.614 1.749 -0.989) 2.101 3.028 ( -0.136 -1.957 0.550) 2.038 3.051 ( 1.413 -3.857 -0.581) 4.149 3.142 ( 3.865 2.100 -4.904) 6.587 3.213 ( -0.757 -1.664 1.785) 2.555 3.331 ( 0.475 -1.704 0.794) 1.939 3.423 ( -0.063 0.086 -1.424) 1.428 3.534 ( 4.110 -1.083 2.181) 4.778 3.560 ( -1.198 -1.235 0.103) 1.724 3.571 ( 2.817 -3.559 -0.223) 4.544 3.614 ( -1.849 -1.285 -2.775) 3.574 3.647 ( 3.452 2.730 -0.950) 4.502 3.705 ( 0.428 3.652 0.112) 3.678 3.774 ( 4.508 -1.079 4.230) 6.275 3.830 ( 1.502 -2.002 -1.839) 3.105 3.859 ( -0.013 1.169 -1.128) 1.625 3.920 ( -0.291 -1.975 -4.182) 4.634 3.986 ( -2.746 1.790 4.644) 5.685 4.001 ( -2.275 1.798 1.518) 3.273 4.052 ( -4.754 0.854 -0.614) 4.869 4.092 ( -2.064 -1.857 0.669) 2.856 4.242 ( -0.921 0.920 0.476) 1.386 4.315 ( 1.504 -0.191 -0.471) 1.587 4.343 ( -1.428 -1.431 -0.204) 2.032 4.391 ( -0.097 1.694 -0.003) 1.696 4.437 ( -3.043 0.199 0.365) 3.071 4.471 ( -1.345 -1.564 -0.207) 2.073 4.515 ( 3.761 0.235 -2.125) 4.326 4.698 ( -1.079 1.801 -1.544) 2.606 4.765 ( 0.454 1.436 1.729) 2.293 4.857 ( 1.202 0.111 0.222) 1.228 4.943 ( 1.254 0.573 -1.517) 2.050 4.978 ( 1.400 -1.536 -1.471) 2.547 5.079 ( 0.087 0.672 0.321) 0.750 5.145 ( -0.859 -2.760 2.249) 3.663 5.161 ( 0.727 -0.508 1.426) 1.680 5.328 ( -0.931 0.264 2.418) 2.604 5.403 ( 0.817 -0.765 -1.766) 2.091 5.438 ( 3.395 0.066 -1.763) 3.826 5.977 ( 3.790 -0.340 1.338) 4.034 6.049 ( 3.509 0.001 -0.926) 3.629 6.095 ( -1.632 1.041 0.282) 1.956 6.129 ( -0.433 -0.618 0.124) 0.765 6.379 ( -2.868 -0.140 -0.659) 2.946 6.393 ( -3.605 -1.245 -0.312) 3.827 6.447 ( 2.742 0.081 3.558) 4.493 6.519 ( -1.533 -0.283 -2.151) 2.657 6.754 ( 0.118 0.399 -0.664) 0.784 6.761 ( 0.324 0.786 0.286) 0.897 10.698 ( -0.361 -0.677 0.568) 0.954 10.934 ( 4.935 1.371 0.133) 5.123 11.626 ( -1.596 -0.212 0.964) 1.876 11.669 ( 1.125 0.366 -0.954) 1.519 12.417 ( -1.660 3.485 0.353) 3.876 12.519 ( 0.176 -2.998 -1.009) 3.168 12.757 ( -4.719 0.003 1.563) 4.971 12.795 ( -2.228 -1.577 3.388) 4.351 12.851 ( -2.152 -0.003 -4.153) 4.678 13.114 ( -0.570 7.444 -2.010) 7.732 13.409 ( -3.250 -0.395 2.035) 3.855 13.534 ( 0.945 -6.452 -0.968) 6.593 ======================= Grid point 99 (44/44) ======================= q-point: (-0.14 -0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -13.218 -0.000 0.878) 13.247 0.672 ( -14.893 -0.000 10.303) 18.110 0.827 ( -4.881 -0.000 -1.889) 5.234 0.899 ( -11.766 -0.000 -2.874) 12.112 0.982 ( -10.471 -0.000 -5.194) 11.688 1.008 ( -5.988 -0.000 -8.645) 10.516 1.205 ( -2.963 -0.000 2.889) 4.138 1.320 ( 3.538 0.000 10.007) 10.614 1.426 ( -4.057 -0.000 5.332) 6.700 1.469 ( -4.930 -0.000 -3.281) 5.922 1.557 ( -0.543 -0.000 0.231) 0.590 1.694 ( 3.237 0.000 -0.142) 3.241 1.785 ( 4.562 0.000 -3.001) 5.460 1.858 ( 0.305 0.000 0.748) 0.807 1.963 ( -1.611 -0.000 -3.410) 3.771 2.023 ( -1.650 -0.000 -3.720) 4.069 2.080 ( 2.539 0.000 2.373) 3.475 2.156 ( -5.626 -0.000 -3.241) 6.493 2.192 ( 3.289 0.000 2.617) 4.204 2.195 ( 2.721 0.000 2.404) 3.631 2.271 ( -0.308 -0.000 -2.075) 2.098 2.304 ( 2.112 0.000 -0.260) 2.128 2.368 ( 0.942 0.000 -6.784) 6.850 2.509 ( -3.248 -0.000 6.267) 7.059 2.561 ( 2.924 0.000 -4.655) 5.497 2.605 ( 4.696 0.000 3.201) 5.683 2.728 ( 1.416 0.000 -0.675) 1.569 2.779 ( -0.662 -0.000 -0.706) 0.968 2.970 ( -1.214 -0.000 -2.256) 2.562 2.980 ( 2.162 0.000 4.402) 4.904 2.982 ( -0.940 -0.000 0.881) 1.288 3.049 ( 1.970 0.000 -1.397) 2.415 3.211 ( -0.067 -0.000 5.050) 5.050 3.212 ( 4.054 0.000 -3.148) 5.133 3.300 ( -1.751 -0.000 0.130) 1.756 3.441 ( 0.775 0.000 -0.004) 0.775 3.525 ( -3.144 -0.000 -1.737) 3.592 3.527 ( -1.988 -0.000 0.189) 1.997 3.580 ( 2.232 0.000 -0.256) 2.246 3.614 ( 2.340 0.000 2.264) 3.256 3.673 ( -0.967 -0.000 -3.845) 3.965 3.767 ( 2.013 0.000 0.671) 2.121 3.839 ( -0.453 -0.000 0.647) 0.789 3.847 ( 4.753 0.000 1.487) 4.980 3.874 ( 0.220 0.000 -4.043) 4.049 3.880 ( 2.894 0.000 -0.363) 2.916 3.966 ( -2.675 -0.000 0.357) 2.698 3.997 ( -3.065 -0.000 -0.297) 3.079 4.022 ( -0.481 -0.000 2.625) 2.669 4.037 ( -0.585 -0.000 1.089) 1.236 4.210 ( -3.790 -0.000 -0.090) 3.791 4.324 ( 3.644 0.000 -0.114) 3.646 4.328 ( -1.232 -0.000 -0.540) 1.345 4.387 ( -2.987 -0.000 -0.146) 2.991 4.402 ( -1.396 -0.000 0.503) 1.484 4.440 ( -0.399 -0.000 2.032) 2.070 4.569 ( 2.617 0.000 -4.873) 5.531 4.691 ( -2.703 -0.000 -9.866) 10.230 4.789 ( -0.257 -0.000 2.283) 2.297 4.859 ( 0.299 0.000 0.875) 0.925 4.943 ( 1.776 0.000 0.220) 1.789 5.005 ( 2.446 0.000 -0.166) 2.452 5.098 ( -1.292 -0.000 -1.104) 1.700 5.100 ( 0.512 0.000 -0.338) 0.613 5.210 ( 3.033 0.000 9.306) 9.788 5.324 ( -1.055 -0.000 4.373) 4.499 5.400 ( 0.974 0.000 -4.055) 4.171 5.468 ( 1.650 0.000 -1.019) 1.939 6.041 ( 3.493 0.000 3.173) 4.719 6.079 ( -0.324 -0.000 -0.424) 0.533 6.107 ( 2.225 0.000 -1.001) 2.440 6.108 ( -1.057 -0.000 0.729) 1.284 6.324 ( -2.238 -0.000 -1.412) 2.646 6.341 ( -2.286 -0.000 1.545) 2.759 6.468 ( -3.571 -0.000 -4.838) 6.013 6.507 ( 2.362 0.000 4.580) 5.153 6.751 ( -0.459 -0.000 -0.444) 0.639 6.765 ( -0.559 -0.000 -0.211) 0.597 10.684 ( -1.439 -0.000 3.536) 3.818 11.024 ( 4.395 0.000 1.823) 4.758 11.598 ( -2.054 -0.000 1.000) 2.285 11.693 ( 1.513 0.000 -0.604) 1.629 12.372 ( -5.252 -0.000 -1.192) 5.385 12.523 ( 2.673 0.000 -2.145) 3.428 12.690 ( -3.829 -0.000 0.868) 3.926 12.764 ( -2.547 -0.000 4.500) 5.171 12.800 ( -1.951 -0.000 -3.362) 3.887 13.180 ( 0.689 0.000 -6.129) 6.168 13.382 ( -2.358 -0.000 3.235) 4.003 13.450 ( -0.845 -0.000 -1.445) 1.675 =================== 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 3/13230 10.0 10.433 6.607 10.946 0.000 0.704 0.000 3/13230 20.0 3.566 2.963 4.013 0.000 0.553 0.000 3/13230 30.0 2.030 1.786 2.334 0.000 0.368 0.000 3/13230 40.0 1.401 1.253 1.613 0.000 0.261 0.000 3/13230 50.0 1.069 0.962 1.227 0.000 0.198 0.000 3/13230 60.0 0.866 0.780 0.990 0.000 0.158 0.000 3/13230 70.0 0.730 0.658 0.832 0.000 0.131 0.000 3/13230 80.0 0.633 0.570 0.719 0.000 0.112 0.000 3/13230 90.0 0.560 0.504 0.634 0.000 0.098 0.000 3/13230 100.0 0.503 0.452 0.569 0.000 0.087 0.000 3/13230 110.0 0.457 0.411 0.517 0.000 0.079 0.000 3/13230 120.0 0.419 0.377 0.474 0.000 0.072 0.000 3/13230 130.0 0.388 0.349 0.439 0.000 0.066 0.000 3/13230 140.0 0.361 0.325 0.409 0.000 0.061 0.000 3/13230 150.0 0.338 0.305 0.383 0.000 0.057 0.000 3/13230 160.0 0.318 0.287 0.361 0.000 0.053 0.000 3/13230 170.0 0.301 0.271 0.341 0.000 0.050 0.000 3/13230 180.0 0.285 0.257 0.324 0.000 0.047 0.000 3/13230 190.0 0.271 0.244 0.308 0.000 0.044 0.000 3/13230 200.0 0.258 0.233 0.294 0.000 0.042 0.000 3/13230 210.0 0.247 0.223 0.282 0.000 0.040 0.000 3/13230 220.0 0.236 0.214 0.270 0.000 0.038 0.000 3/13230 230.0 0.227 0.205 0.259 0.000 0.036 0.000 3/13230 240.0 0.218 0.197 0.250 0.000 0.035 0.000 3/13230 250.0 0.210 0.190 0.241 0.000 0.033 0.000 3/13230 260.0 0.202 0.183 0.232 0.000 0.032 0.000 3/13230 270.0 0.195 0.177 0.224 0.000 0.031 0.000 3/13230 280.0 0.189 0.171 0.217 0.000 0.030 0.000 3/13230 290.0 0.183 0.166 0.210 0.000 0.029 0.000 3/13230 300.0 0.177 0.161 0.204 0.000 0.028 0.000 3/13230 310.0 0.172 0.156 0.198 0.000 0.027 0.000 3/13230 320.0 0.166 0.151 0.192 0.000 0.026 0.000 3/13230 330.0 0.162 0.147 0.187 0.000 0.025 0.000 3/13230 340.0 0.157 0.143 0.182 0.000 0.025 0.000 3/13230 350.0 0.153 0.139 0.177 0.000 0.024 0.000 3/13230 360.0 0.149 0.136 0.173 0.000 0.023 0.000 3/13230 370.0 0.145 0.132 0.168 0.000 0.023 0.000 3/13230 380.0 0.142 0.129 0.164 0.000 0.022 0.000 3/13230 390.0 0.138 0.126 0.160 0.000 0.021 0.000 3/13230 400.0 0.135 0.123 0.157 0.000 0.021 0.000 3/13230 410.0 0.132 0.120 0.153 0.000 0.020 0.000 3/13230 420.0 0.129 0.117 0.150 0.000 0.020 0.000 3/13230 430.0 0.126 0.115 0.146 0.000 0.019 0.000 3/13230 440.0 0.123 0.112 0.143 0.000 0.019 0.000 3/13230 450.0 0.120 0.110 0.140 0.000 0.019 0.000 3/13230 460.0 0.118 0.108 0.138 0.000 0.018 0.000 3/13230 470.0 0.116 0.106 0.135 0.000 0.018 0.000 3/13230 480.0 0.113 0.103 0.132 0.000 0.017 0.000 3/13230 490.0 0.111 0.101 0.130 0.000 0.017 0.000 3/13230 500.0 0.109 0.100 0.127 0.000 0.017 0.000 3/13230 510.0 0.107 0.098 0.125 0.000 0.016 0.000 3/13230 520.0 0.105 0.096 0.123 0.000 0.016 0.000 3/13230 530.0 0.103 0.094 0.120 0.000 0.016 0.000 3/13230 540.0 0.101 0.092 0.118 0.000 0.015 0.000 3/13230 550.0 0.099 0.091 0.116 0.000 0.015 0.000 3/13230 560.0 0.098 0.089 0.114 0.000 0.015 0.000 3/13230 570.0 0.096 0.088 0.112 0.000 0.015 0.000 3/13230 580.0 0.094 0.086 0.111 0.000 0.014 0.000 3/13230 590.0 0.093 0.085 0.109 0.000 0.014 0.000 3/13230 600.0 0.091 0.084 0.107 0.000 0.014 0.000 3/13230 610.0 0.090 0.082 0.105 0.000 0.014 0.000 3/13230 620.0 0.089 0.081 0.104 0.000 0.013 0.000 3/13230 630.0 0.087 0.080 0.102 0.000 0.013 0.000 3/13230 640.0 0.086 0.079 0.101 0.000 0.013 0.000 3/13230 650.0 0.085 0.077 0.099 0.000 0.013 0.000 3/13230 660.0 0.083 0.076 0.098 0.000 0.013 0.000 3/13230 670.0 0.082 0.075 0.096 0.000 0.012 0.000 3/13230 680.0 0.081 0.074 0.095 0.000 0.012 0.000 3/13230 690.0 0.080 0.073 0.094 0.000 0.012 0.000 3/13230 700.0 0.079 0.072 0.092 0.000 0.012 0.000 3/13230 710.0 0.078 0.071 0.091 0.000 0.012 0.000 3/13230 720.0 0.077 0.070 0.090 0.000 0.012 0.000 3/13230 730.0 0.076 0.069 0.089 0.000 0.011 0.000 3/13230 740.0 0.075 0.068 0.088 0.000 0.011 0.000 3/13230 750.0 0.074 0.067 0.087 0.000 0.011 0.000 3/13230 760.0 0.073 0.067 0.085 0.000 0.011 0.000 3/13230 770.0 0.072 0.066 0.084 0.000 0.011 0.000 3/13230 780.0 0.071 0.065 0.083 0.000 0.011 0.000 3/13230 790.0 0.070 0.064 0.082 0.000 0.011 0.000 3/13230 800.0 0.069 0.063 0.081 0.000 0.010 0.000 3/13230 810.0 0.068 0.063 0.080 0.000 0.010 0.000 3/13230 820.0 0.067 0.062 0.079 0.000 0.010 0.000 3/13230 830.0 0.067 0.061 0.079 0.000 0.010 0.000 3/13230 840.0 0.066 0.060 0.078 0.000 0.010 0.000 3/13230 850.0 0.065 0.060 0.077 0.000 0.010 0.000 3/13230 860.0 0.064 0.059 0.076 0.000 0.010 0.000 3/13230 870.0 0.064 0.058 0.075 0.000 0.010 0.000 3/13230 880.0 0.063 0.058 0.074 0.000 0.009 0.000 3/13230 890.0 0.062 0.057 0.073 0.000 0.009 0.000 3/13230 900.0 0.062 0.057 0.073 0.000 0.009 0.000 3/13230 910.0 0.061 0.056 0.072 0.000 0.009 0.000 3/13230 920.0 0.060 0.055 0.071 0.000 0.009 0.000 3/13230 930.0 0.060 0.055 0.070 0.000 0.009 0.000 3/13230 940.0 0.059 0.054 0.070 0.000 0.009 0.000 3/13230 950.0 0.058 0.054 0.069 0.000 0.009 0.000 3/13230 960.0 0.058 0.053 0.068 0.000 0.009 0.000 3/13230 970.0 0.057 0.053 0.068 0.000 0.009 0.000 3/13230 980.0 0.057 0.052 0.067 0.000 0.009 0.000 3/13230 990.0 0.056 0.052 0.066 0.000 0.008 0.000 3/13230 1000.0 0.056 0.051 0.066 0.000 0.008 0.000 3/13230 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:48:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|