----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:46:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.737209160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698226170000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.998810820000000 Atomic positions (fractional): *1 K 0.82733130755071 0.49586132721505 0.95095541104148 39.098 2 K 0.82733130755071 0.00413867278494 0.95095541104148 39.098 3 K 0.67266869244929 0.50413867278494 0.45095541104148 39.098 4 K 0.67266869244929 0.99586132721506 0.45095541104148 39.098 5 K 0.17266869244929 0.50413867278494 0.04904458895852 39.098 6 K 0.32733130755071 0.49586132721505 0.54904458895852 39.098 7 K 0.17266869244929 0.99586132721506 0.04904458895852 39.098 8 K 0.32733130755071 0.00413867278494 0.54904458895852 39.098 *9 Pr 0.49394237302702 0.25000000000000 0.07735822748681 140.908 10 Pr 0.50605762697298 0.75000000000000 0.92264177251319 140.908 11 Pr 0.99394237302702 0.25000000000000 0.42264177251319 140.908 12 Pr 0.00605762697298 0.75000000000000 0.57735822748681 140.908 *13 Cl 0.57931266461275 0.04395810333604 0.83577155275484 35.453 14 Cl 0.07931266461275 0.04395810333604 0.66422844724516 35.453 15 Cl 0.42068733538725 0.54395810333604 0.16422844724516 35.453 *16 Cl 0.50797600200334 0.75000000000000 0.57521249446487 35.453 17 Cl 0.49202399799666 0.25000000000000 0.42478750553513 35.453 18 Cl 0.42068733538725 0.95604189666396 0.16422844724516 35.453 19 Cl 0.00797600200334 0.75000000000000 0.92478750553513 35.453 20 Cl 0.92068733538725 0.54395810333604 0.33577155275484 35.453 21 Cl 0.92068733538725 0.95604189666396 0.33577155275484 35.453 *22 Cl 0.29437546262594 0.75000000000000 0.83370283667169 35.453 23 Cl 0.70562453737406 0.25000000000000 0.16629716332831 35.453 24 Cl 0.57931266461275 0.45604189666396 0.83577155275484 35.453 25 Cl 0.20562453737406 0.25000000000000 0.33370283667169 35.453 *26 Cl 0.32065893700373 0.25000000000000 0.86864574216904 35.453 27 Cl 0.99202399799666 0.25000000000000 0.07521249446487 35.453 28 Cl 0.79437546262594 0.75000000000000 0.66629716332831 35.453 29 Cl 0.82065893700373 0.25000000000000 0.63135425783096 35.453 30 Cl 0.07931266461275 0.45604189666396 0.66422844724516 35.453 31 Cl 0.17934106299627 0.75000000000000 0.36864574216904 35.453 32 Cl 0.67934106299627 0.75000000000000 0.13135425783096 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.737209160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698226170000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.998810820000000 Atomic positions (fractional): *1 K 0.82733130755071 0.49586132721505 0.95095541104148 39.098 > 1 2 K 0.82733130755071 0.00413867278494 0.95095541104148 39.098 > 2 3 K 0.67266869244929 0.50413867278494 0.45095541104148 39.098 > 3 4 K 0.67266869244929 0.99586132721506 0.45095541104148 39.098 > 4 5 K 0.17266869244929 0.50413867278494 0.04904458895852 39.098 > 5 6 K 0.32733130755071 0.49586132721505 0.54904458895852 39.098 > 6 7 K 0.17266869244929 0.99586132721506 0.04904458895852 39.098 > 7 8 K 0.32733130755071 0.00413867278494 0.54904458895852 39.098 > 8 *9 Pr 0.49394237302702 0.25000000000000 0.07735822748681 140.908 > 9 10 Pr 0.50605762697298 0.75000000000000 0.92264177251319 140.908 > 10 11 Pr 0.99394237302702 0.25000000000000 0.42264177251319 140.908 > 11 12 Pr 0.00605762697298 0.75000000000000 0.57735822748681 140.908 > 12 *13 Cl 0.57931266461275 0.04395810333604 0.83577155275484 35.453 > 13 14 Cl 0.07931266461275 0.04395810333604 0.66422844724516 35.453 > 14 15 Cl 0.42068733538725 0.54395810333604 0.16422844724516 35.453 > 15 *16 Cl 0.50797600200334 0.75000000000000 0.57521249446487 35.453 > 16 17 Cl 0.49202399799666 0.25000000000000 0.42478750553513 35.453 > 17 18 Cl 0.42068733538725 0.95604189666396 0.16422844724516 35.453 > 18 19 Cl 0.00797600200334 0.75000000000000 0.92478750553513 35.453 > 19 20 Cl 0.92068733538725 0.54395810333604 0.33577155275484 35.453 > 20 21 Cl 0.92068733538725 0.95604189666396 0.33577155275484 35.453 > 21 *22 Cl 0.29437546262594 0.75000000000000 0.83370283667169 35.453 > 22 23 Cl 0.70562453737406 0.25000000000000 0.16629716332831 35.453 > 23 24 Cl 0.57931266461275 0.45604189666396 0.83577155275484 35.453 > 24 25 Cl 0.20562453737406 0.25000000000000 0.33370283667169 35.453 > 25 *26 Cl 0.32065893700373 0.25000000000000 0.86864574216904 35.453 > 26 27 Cl 0.99202399799666 0.25000000000000 0.07521249446487 35.453 > 27 28 Cl 0.79437546262594 0.75000000000000 0.66629716332831 35.453 > 28 29 Cl 0.82065893700373 0.25000000000000 0.63135425783096 35.453 > 29 30 Cl 0.07931266461275 0.45604189666396 0.66422844724516 35.453 > 30 31 Cl 0.17934106299627 0.75000000000000 0.36864574216904 35.453 > 31 32 Cl 0.67934106299627 0.75000000000000 0.13135425783096 35.453 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.737209160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.396452340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.997621640000000 Atomic positions (fractional): *1 K 0.82733130755071 0.24793066360753 0.47547770552074 39.098 > 1 2 K 0.82733130755071 0.74793066360753 0.47547770552074 39.098 > 1 3 K 0.82733130755071 0.24793066360753 0.97547770552074 39.098 > 1 4 K 0.82733130755071 0.74793066360753 0.97547770552074 39.098 > 1 5 K 0.82733130755071 0.00206933639247 0.47547770552074 39.098 > 2 6 K 0.82733130755071 0.50206933639247 0.47547770552074 39.098 > 2 7 K 0.82733130755071 0.00206933639247 0.97547770552074 39.098 > 2 8 K 0.82733130755071 0.50206933639247 0.97547770552074 39.098 > 2 9 K 0.67266869244929 0.25206933639247 0.22547770552074 39.098 > 3 10 K 0.67266869244929 0.75206933639247 0.22547770552074 39.098 > 3 11 K 0.67266869244929 0.25206933639247 0.72547770552074 39.098 > 3 12 K 0.67266869244929 0.75206933639247 0.72547770552074 39.098 > 3 13 K 0.67266869244929 0.49793066360753 0.22547770552074 39.098 > 4 14 K 0.67266869244929 0.99793066360753 0.22547770552074 39.098 > 4 15 K 0.67266869244929 0.49793066360753 0.72547770552074 39.098 > 4 16 K 0.67266869244929 0.99793066360753 0.72547770552074 39.098 > 4 17 K 0.17266869244929 0.25206933639247 0.02452229447926 39.098 > 5 18 K 0.17266869244929 0.75206933639247 0.02452229447926 39.098 > 5 19 K 0.17266869244929 0.25206933639247 0.52452229447926 39.098 > 5 20 K 0.17266869244929 0.75206933639247 0.52452229447926 39.098 > 5 21 K 0.32733130755071 0.24793066360753 0.27452229447926 39.098 > 6 22 K 0.32733130755071 0.74793066360753 0.27452229447926 39.098 > 6 23 K 0.32733130755071 0.24793066360753 0.77452229447926 39.098 > 6 24 K 0.32733130755071 0.74793066360753 0.77452229447926 39.098 > 6 25 K 0.17266869244929 0.49793066360753 0.02452229447926 39.098 > 7 26 K 0.17266869244929 0.99793066360753 0.02452229447926 39.098 > 7 27 K 0.17266869244929 0.49793066360753 0.52452229447926 39.098 > 7 28 K 0.17266869244929 0.99793066360753 0.52452229447926 39.098 > 7 29 K 0.32733130755071 0.00206933639247 0.27452229447926 39.098 > 8 30 K 0.32733130755071 0.50206933639247 0.27452229447926 39.098 > 8 31 K 0.32733130755071 0.00206933639247 0.77452229447926 39.098 > 8 32 K 0.32733130755071 0.50206933639247 0.77452229447926 39.098 > 8 *33 Pr 0.49394237302702 0.12500000000000 0.03867911374340 140.908 > 9 34 Pr 0.49394237302702 0.62500000000000 0.03867911374340 140.908 > 9 35 Pr 0.49394237302702 0.12500000000000 0.53867911374341 140.908 > 9 36 Pr 0.49394237302702 0.62500000000000 0.53867911374341 140.908 > 9 37 Pr 0.50605762697298 0.37500000000000 0.46132088625659 140.908 > 10 38 Pr 0.50605762697298 0.87500000000000 0.46132088625659 140.908 > 10 39 Pr 0.50605762697298 0.37500000000000 0.96132088625659 140.908 > 10 40 Pr 0.50605762697298 0.87500000000000 0.96132088625659 140.908 > 10 41 Pr 0.99394237302702 0.12500000000000 0.21132088625660 140.908 > 11 42 Pr 0.99394237302702 0.62500000000000 0.21132088625660 140.908 > 11 43 Pr 0.99394237302702 0.12500000000000 0.71132088625659 140.908 > 11 44 Pr 0.99394237302702 0.62500000000000 0.71132088625659 140.908 > 11 45 Pr 0.00605762697298 0.37500000000000 0.28867911374341 140.908 > 12 46 Pr 0.00605762697298 0.87500000000000 0.28867911374341 140.908 > 12 47 Pr 0.00605762697298 0.37500000000000 0.78867911374341 140.908 > 12 48 Pr 0.00605762697298 0.87500000000000 0.78867911374341 140.908 > 12 *49 Cl 0.57931266461275 0.02197905166802 0.41788577637742 35.453 > 13 50 Cl 0.57931266461275 0.52197905166802 0.41788577637742 35.453 > 13 51 Cl 0.57931266461275 0.02197905166802 0.91788577637742 35.453 > 13 52 Cl 0.57931266461275 0.52197905166802 0.91788577637742 35.453 > 13 53 Cl 0.07931266461275 0.02197905166802 0.33211422362258 35.453 > 14 54 Cl 0.07931266461275 0.52197905166802 0.33211422362258 35.453 > 14 55 Cl 0.07931266461275 0.02197905166802 0.83211422362258 35.453 > 14 56 Cl 0.07931266461275 0.52197905166802 0.83211422362258 35.453 > 14 57 Cl 0.42068733538725 0.27197905166802 0.08211422362258 35.453 > 15 58 Cl 0.42068733538725 0.77197905166802 0.08211422362258 35.453 > 15 59 Cl 0.42068733538725 0.27197905166802 0.58211422362258 35.453 > 15 60 Cl 0.42068733538725 0.77197905166802 0.58211422362258 35.453 > 15 *61 Cl 0.50797600200334 0.37500000000000 0.28760624723243 35.453 > 16 62 Cl 0.50797600200334 0.87500000000000 0.28760624723243 35.453 > 16 63 Cl 0.50797600200334 0.37500000000000 0.78760624723243 35.453 > 16 64 Cl 0.50797600200334 0.87500000000000 0.78760624723243 35.453 > 16 65 Cl 0.49202399799666 0.12500000000000 0.21239375276757 35.453 > 17 66 Cl 0.49202399799666 0.62500000000000 0.21239375276757 35.453 > 17 67 Cl 0.49202399799666 0.12500000000000 0.71239375276757 35.453 > 17 68 Cl 0.49202399799666 0.62500000000000 0.71239375276757 35.453 > 17 69 Cl 0.42068733538725 0.47802094833198 0.08211422362258 35.453 > 18 70 Cl 0.42068733538725 0.97802094833198 0.08211422362258 35.453 > 18 71 Cl 0.42068733538725 0.47802094833198 0.58211422362258 35.453 > 18 72 Cl 0.42068733538725 0.97802094833198 0.58211422362258 35.453 > 18 73 Cl 0.00797600200334 0.37500000000000 0.46239375276757 35.453 > 19 74 Cl 0.00797600200334 0.87500000000000 0.46239375276757 35.453 > 19 75 Cl 0.00797600200334 0.37500000000000 0.96239375276757 35.453 > 19 76 Cl 0.00797600200334 0.87500000000000 0.96239375276757 35.453 > 19 77 Cl 0.92068733538725 0.27197905166802 0.16788577637742 35.453 > 20 78 Cl 0.92068733538725 0.77197905166802 0.16788577637742 35.453 > 20 79 Cl 0.92068733538725 0.27197905166802 0.66788577637742 35.453 > 20 80 Cl 0.92068733538725 0.77197905166802 0.66788577637742 35.453 > 20 81 Cl 0.92068733538725 0.47802094833198 0.16788577637742 35.453 > 21 82 Cl 0.92068733538725 0.97802094833198 0.16788577637742 35.453 > 21 83 Cl 0.92068733538725 0.47802094833198 0.66788577637742 35.453 > 21 84 Cl 0.92068733538725 0.97802094833198 0.66788577637742 35.453 > 21 *85 Cl 0.29437546262594 0.37500000000000 0.41685141833585 35.453 > 22 86 Cl 0.29437546262594 0.87500000000000 0.41685141833585 35.453 > 22 87 Cl 0.29437546262594 0.37500000000000 0.91685141833585 35.453 > 22 88 Cl 0.29437546262594 0.87500000000000 0.91685141833585 35.453 > 22 89 Cl 0.70562453737406 0.12500000000000 0.08314858166415 35.453 > 23 90 Cl 0.70562453737406 0.62500000000000 0.08314858166415 35.453 > 23 91 Cl 0.70562453737406 0.12500000000000 0.58314858166415 35.453 > 23 92 Cl 0.70562453737406 0.62500000000000 0.58314858166415 35.453 > 23 93 Cl 0.57931266461275 0.22802094833198 0.41788577637742 35.453 > 24 94 Cl 0.57931266461275 0.72802094833198 0.41788577637742 35.453 > 24 95 Cl 0.57931266461275 0.22802094833198 0.91788577637742 35.453 > 24 96 Cl 0.57931266461275 0.72802094833198 0.91788577637742 35.453 > 24 97 Cl 0.20562453737406 0.12500000000000 0.16685141833585 35.453 > 25 98 Cl 0.20562453737406 0.62500000000000 0.16685141833585 35.453 > 25 99 Cl 0.20562453737406 0.12500000000000 0.66685141833585 35.453 > 25 100 Cl 0.20562453737406 0.62500000000000 0.66685141833585 35.453 > 25 *101 Cl 0.32065893700373 0.12500000000000 0.43432287108452 35.453 > 26 102 Cl 0.32065893700373 0.62500000000000 0.43432287108452 35.453 > 26 103 Cl 0.32065893700373 0.12500000000000 0.93432287108452 35.453 > 26 104 Cl 0.32065893700373 0.62500000000000 0.93432287108452 35.453 > 26 105 Cl 0.99202399799666 0.12500000000000 0.03760624723243 35.453 > 27 106 Cl 0.99202399799666 0.62500000000000 0.03760624723243 35.453 > 27 107 Cl 0.99202399799666 0.12500000000000 0.53760624723243 35.453 > 27 108 Cl 0.99202399799666 0.62500000000000 0.53760624723243 35.453 > 27 109 Cl 0.79437546262594 0.37500000000000 0.33314858166415 35.453 > 28 110 Cl 0.79437546262594 0.87500000000000 0.33314858166415 35.453 > 28 111 Cl 0.79437546262594 0.37500000000000 0.83314858166415 35.453 > 28 112 Cl 0.79437546262594 0.87500000000000 0.83314858166415 35.453 > 28 113 Cl 0.82065893700373 0.12500000000000 0.31567712891548 35.453 > 29 114 Cl 0.82065893700373 0.62500000000000 0.31567712891548 35.453 > 29 115 Cl 0.82065893700373 0.12500000000000 0.81567712891548 35.453 > 29 116 Cl 0.82065893700373 0.62500000000000 0.81567712891548 35.453 > 29 117 Cl 0.07931266461275 0.22802094833198 0.33211422362258 35.453 > 30 118 Cl 0.07931266461275 0.72802094833198 0.33211422362258 35.453 > 30 119 Cl 0.07931266461275 0.22802094833198 0.83211422362258 35.453 > 30 120 Cl 0.07931266461275 0.72802094833198 0.83211422362258 35.453 > 30 121 Cl 0.17934106299627 0.37500000000000 0.18432287108452 35.453 > 31 122 Cl 0.17934106299627 0.87500000000000 0.18432287108452 35.453 > 31 123 Cl 0.17934106299627 0.37500000000000 0.68432287108452 35.453 > 31 124 Cl 0.17934106299627 0.87500000000000 0.68432287108452 35.453 > 31 125 Cl 0.67934106299627 0.37500000000000 0.06567712891548 35.453 > 32 126 Cl 0.67934106299627 0.87500000000000 0.06567712891548 35.453 > 32 127 Cl 0.67934106299627 0.37500000000000 0.56567712891548 35.453 > 32 128 Cl 0.67934106299627 0.87500000000000 0.56567712891548 35.453 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9717650 0.0000000 0.0000000 0.0000000 3.0980147 0.0000000 0.0000000 0.0000000 2.9899301 -------------------------- Born effective charges -------------------------- 1 K 1.2697934 0.0263445 -0.0753873 -0.0071741 1.2029923 -0.0555598 0.0038928 -0.1265395 1.2335664 2 K 1.2697934 -0.0263445 -0.0753873 0.0071741 1.2029923 0.0555598 0.0038928 0.1265395 1.2335664 3 K 1.2697934 0.0263445 0.0753873 -0.0071741 1.2029923 0.0555598 -0.0038928 0.1265395 1.2335664 4 K 1.2697934 -0.0263445 0.0753873 0.0071741 1.2029923 -0.0555598 -0.0038928 -0.1265395 1.2335664 5 K 1.2697934 0.0263445 -0.0753873 -0.0071741 1.2029923 -0.0555598 0.0038928 -0.1265395 1.2335664 6 K 1.2697934 0.0263445 0.0753873 -0.0071741 1.2029923 0.0555598 -0.0038928 0.1265395 1.2335664 7 K 1.2697934 -0.0263445 -0.0753873 0.0071741 1.2029923 0.0555598 0.0038928 0.1265395 1.2335664 8 K 1.2697934 -0.0263445 0.0753873 0.0071741 1.2029923 -0.0555598 -0.0038928 -0.1265395 1.2335664 9 Pr 3.3437799 0.0000000 0.2199899 0.0000000 4.0262478 0.0000000 0.2828523 0.0000000 3.3831216 10 Pr 3.3437799 0.0000000 0.2199899 0.0000000 4.0262478 0.0000000 0.2828523 0.0000000 3.3831216 11 Pr 3.3437799 0.0000000 -0.2199899 0.0000000 4.0262478 0.0000000 -0.2828523 0.0000000 3.3831216 12 Pr 3.3437799 0.0000000 -0.2199899 0.0000000 4.0262478 0.0000000 -0.2828523 0.0000000 3.3831216 13 Cl -0.8890470 -0.0280628 0.2322129 -0.0339258 -1.7702190 -0.2632866 0.2413074 -0.2132880 -1.0085858 14 Cl -0.8890470 -0.0280628 -0.2322129 -0.0339258 -1.7702190 0.2632866 -0.2413074 0.2132880 -1.0085858 15 Cl -0.8890470 0.0280628 0.2322129 0.0339258 -1.7702190 0.2632866 0.2413074 0.2132880 -1.0085858 16 Cl -0.9373024 0.0000000 0.0649532 0.0000000 -0.9582192 0.0000000 0.0567943 0.0000000 -1.6539655 17 Cl -0.9373024 0.0000000 0.0649532 0.0000000 -0.9582192 0.0000000 0.0567943 0.0000000 -1.6539655 18 Cl -0.8890470 -0.0280628 0.2322129 -0.0339258 -1.7702190 -0.2632866 0.2413074 -0.2132880 -1.0085858 19 Cl -0.9373024 0.0000000 -0.0649532 0.0000000 -0.9582192 0.0000000 -0.0567943 0.0000000 -1.6539655 20 Cl -0.8890470 0.0280628 -0.2322129 0.0339258 -1.7702190 -0.2632866 -0.2413074 -0.2132880 -1.0085858 21 Cl -0.8890470 -0.0280628 -0.2322129 -0.0339258 -1.7702190 0.2632866 -0.2413074 0.2132880 -1.0085858 22 Cl -1.7371046 0.0000000 -0.2162769 0.0000000 -0.9538639 0.0000000 -0.3102878 0.0000000 -0.9568641 23 Cl -1.7371046 0.0000000 -0.2162769 0.0000000 -0.9538639 0.0000000 -0.3102878 0.0000000 -0.9568641 24 Cl -0.8890470 0.0280628 0.2322129 0.0339258 -1.7702190 0.2632866 0.2413074 0.2132880 -1.0085858 25 Cl -1.7371046 0.0000000 0.2162769 0.0000000 -0.9538639 0.0000000 0.3102878 0.0000000 -0.9568641 26 Cl -1.4308657 0.0000000 -0.4510660 0.0000000 -0.9797112 0.0000000 -0.4164187 0.0000000 -1.2222531 27 Cl -0.9373024 0.0000000 -0.0649532 0.0000000 -0.9582192 0.0000000 -0.0567943 0.0000000 -1.6539655 28 Cl -1.7371046 0.0000000 0.2162769 0.0000000 -0.9538639 0.0000000 0.3102878 0.0000000 -0.9568641 29 Cl -1.4308657 0.0000000 0.4510660 0.0000000 -0.9797112 0.0000000 0.4164187 0.0000000 -1.2222531 30 Cl -0.8890470 0.0280628 -0.2322129 0.0339258 -1.7702190 -0.2632866 -0.2413074 -0.2132880 -1.0085858 31 Cl -1.4308657 0.0000000 0.4510660 0.0000000 -0.9797112 0.0000000 0.4164187 0.0000000 -1.2222531 32 Cl -1.4308657 0.0000000 -0.4510660 0.0000000 -0.9797112 0.0000000 -0.4164187 0.0000000 -1.2222531 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 19), data: (576, 31) @ (31, 19) |-- (76, 68), data: True |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.833 Solver_block: 200 / 480 - Time: 0.776 Solver_block: 300 / 480 - Time: 0.769 Solver_block: 400 / 480 - Time: 0.766 Solver_block: 480 / 480 - Time: 0.632 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.868 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 19), data: (576, 31) @ (31, 19) |-- (76, 68), data: True |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:47:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:47:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.737209160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698226170000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.998810820000000 Atomic positions (fractional): 1 K 0.82733130755071 0.49586132721505 0.95095541104148 39.098 2 K 0.82733130755071 0.00413867278494 0.95095541104148 39.098 3 K 0.67266869244929 0.50413867278494 0.45095541104148 39.098 4 K 0.67266869244929 0.99586132721506 0.45095541104148 39.098 5 K 0.17266869244929 0.50413867278494 0.04904458895852 39.098 6 K 0.32733130755071 0.49586132721505 0.54904458895852 39.098 7 K 0.17266869244929 0.99586132721506 0.04904458895852 39.098 8 K 0.32733130755071 0.00413867278494 0.54904458895852 39.098 9 Pr 0.49394237302702 0.25000000000000 0.07735822748681 140.908 10 Pr 0.50605762697298 0.75000000000000 0.92264177251319 140.908 11 Pr 0.99394237302702 0.25000000000000 0.42264177251319 140.908 12 Pr 0.00605762697298 0.75000000000000 0.57735822748681 140.908 13 Cl 0.57931266461275 0.04395810333604 0.83577155275484 35.453 14 Cl 0.07931266461275 0.04395810333604 0.66422844724516 35.453 15 Cl 0.42068733538725 0.54395810333604 0.16422844724516 35.453 16 Cl 0.50797600200334 0.75000000000000 0.57521249446487 35.453 17 Cl 0.49202399799666 0.25000000000000 0.42478750553513 35.453 18 Cl 0.42068733538725 0.95604189666396 0.16422844724516 35.453 19 Cl 0.00797600200334 0.75000000000000 0.92478750553513 35.453 20 Cl 0.92068733538725 0.54395810333604 0.33577155275484 35.453 21 Cl 0.92068733538725 0.95604189666396 0.33577155275484 35.453 22 Cl 0.29437546262594 0.75000000000000 0.83370283667169 35.453 23 Cl 0.70562453737406 0.25000000000000 0.16629716332831 35.453 24 Cl 0.57931266461275 0.45604189666396 0.83577155275484 35.453 25 Cl 0.20562453737406 0.25000000000000 0.33370283667169 35.453 26 Cl 0.32065893700373 0.25000000000000 0.86864574216904 35.453 27 Cl 0.99202399799666 0.25000000000000 0.07521249446487 35.453 28 Cl 0.79437546262594 0.75000000000000 0.66629716332831 35.453 29 Cl 0.82065893700373 0.25000000000000 0.63135425783096 35.453 30 Cl 0.07931266461275 0.45604189666396 0.66422844724516 35.453 31 Cl 0.17934106299627 0.75000000000000 0.36864574216904 35.453 32 Cl 0.67934106299627 0.75000000000000 0.13135425783096 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.737209160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.396452340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.997621640000000 Atomic positions (fractional): 1 K 0.82733130755071 0.24793066360753 0.47547770552074 39.098 > 1 2 K 0.82733130755071 0.74793066360753 0.47547770552074 39.098 > 1 3 K 0.82733130755071 0.24793066360753 0.97547770552074 39.098 > 1 4 K 0.82733130755071 0.74793066360753 0.97547770552074 39.098 > 1 5 K 0.82733130755071 0.00206933639247 0.47547770552074 39.098 > 5 6 K 0.82733130755071 0.50206933639247 0.47547770552074 39.098 > 5 7 K 0.82733130755071 0.00206933639247 0.97547770552074 39.098 > 5 8 K 0.82733130755071 0.50206933639247 0.97547770552074 39.098 > 5 9 K 0.67266869244929 0.25206933639247 0.22547770552074 39.098 > 9 10 K 0.67266869244929 0.75206933639247 0.22547770552074 39.098 > 9 11 K 0.67266869244929 0.25206933639247 0.72547770552074 39.098 > 9 12 K 0.67266869244929 0.75206933639247 0.72547770552074 39.098 > 9 13 K 0.67266869244929 0.49793066360753 0.22547770552074 39.098 > 13 14 K 0.67266869244929 0.99793066360753 0.22547770552074 39.098 > 13 15 K 0.67266869244929 0.49793066360753 0.72547770552074 39.098 > 13 16 K 0.67266869244929 0.99793066360753 0.72547770552074 39.098 > 13 17 K 0.17266869244929 0.25206933639247 0.02452229447926 39.098 > 17 18 K 0.17266869244929 0.75206933639247 0.02452229447926 39.098 > 17 19 K 0.17266869244929 0.25206933639247 0.52452229447926 39.098 > 17 20 K 0.17266869244929 0.75206933639247 0.52452229447926 39.098 > 17 21 K 0.32733130755071 0.24793066360753 0.27452229447926 39.098 > 21 22 K 0.32733130755071 0.74793066360753 0.27452229447926 39.098 > 21 23 K 0.32733130755071 0.24793066360753 0.77452229447926 39.098 > 21 24 K 0.32733130755071 0.74793066360753 0.77452229447926 39.098 > 21 25 K 0.17266869244929 0.49793066360753 0.02452229447926 39.098 > 25 26 K 0.17266869244929 0.99793066360753 0.02452229447926 39.098 > 25 27 K 0.17266869244929 0.49793066360753 0.52452229447926 39.098 > 25 28 K 0.17266869244929 0.99793066360753 0.52452229447926 39.098 > 25 29 K 0.32733130755071 0.00206933639247 0.27452229447926 39.098 > 29 30 K 0.32733130755071 0.50206933639247 0.27452229447926 39.098 > 29 31 K 0.32733130755071 0.00206933639247 0.77452229447926 39.098 > 29 32 K 0.32733130755071 0.50206933639247 0.77452229447926 39.098 > 29 33 Pr 0.49394237302702 0.12500000000000 0.03867911374340 140.908 > 33 34 Pr 0.49394237302702 0.62500000000000 0.03867911374340 140.908 > 33 35 Pr 0.49394237302702 0.12500000000000 0.53867911374341 140.908 > 33 36 Pr 0.49394237302702 0.62500000000000 0.53867911374341 140.908 > 33 37 Pr 0.50605762697298 0.37500000000000 0.46132088625659 140.908 > 37 38 Pr 0.50605762697298 0.87500000000000 0.46132088625659 140.908 > 37 39 Pr 0.50605762697298 0.37500000000000 0.96132088625659 140.908 > 37 40 Pr 0.50605762697298 0.87500000000000 0.96132088625659 140.908 > 37 41 Pr 0.99394237302702 0.12500000000000 0.21132088625660 140.908 > 41 42 Pr 0.99394237302702 0.62500000000000 0.21132088625660 140.908 > 41 43 Pr 0.99394237302702 0.12500000000000 0.71132088625659 140.908 > 41 44 Pr 0.99394237302702 0.62500000000000 0.71132088625659 140.908 > 41 45 Pr 0.00605762697298 0.37500000000000 0.28867911374341 140.908 > 45 46 Pr 0.00605762697298 0.87500000000000 0.28867911374341 140.908 > 45 47 Pr 0.00605762697298 0.37500000000000 0.78867911374341 140.908 > 45 48 Pr 0.00605762697298 0.87500000000000 0.78867911374341 140.908 > 45 49 Cl 0.57931266461275 0.02197905166802 0.41788577637742 35.453 > 49 50 Cl 0.57931266461275 0.52197905166802 0.41788577637742 35.453 > 49 51 Cl 0.57931266461275 0.02197905166802 0.91788577637742 35.453 > 49 52 Cl 0.57931266461275 0.52197905166802 0.91788577637742 35.453 > 49 53 Cl 0.07931266461275 0.02197905166802 0.33211422362258 35.453 > 53 54 Cl 0.07931266461275 0.52197905166802 0.33211422362258 35.453 > 53 55 Cl 0.07931266461275 0.02197905166802 0.83211422362258 35.453 > 53 56 Cl 0.07931266461275 0.52197905166802 0.83211422362258 35.453 > 53 57 Cl 0.42068733538725 0.27197905166802 0.08211422362258 35.453 > 57 58 Cl 0.42068733538725 0.77197905166802 0.08211422362258 35.453 > 57 59 Cl 0.42068733538725 0.27197905166802 0.58211422362258 35.453 > 57 60 Cl 0.42068733538725 0.77197905166802 0.58211422362258 35.453 > 57 61 Cl 0.50797600200334 0.37500000000000 0.28760624723243 35.453 > 61 62 Cl 0.50797600200334 0.87500000000000 0.28760624723243 35.453 > 61 63 Cl 0.50797600200334 0.37500000000000 0.78760624723243 35.453 > 61 64 Cl 0.50797600200334 0.87500000000000 0.78760624723243 35.453 > 61 65 Cl 0.49202399799666 0.12500000000000 0.21239375276757 35.453 > 65 66 Cl 0.49202399799666 0.62500000000000 0.21239375276757 35.453 > 65 67 Cl 0.49202399799666 0.12500000000000 0.71239375276757 35.453 > 65 68 Cl 0.49202399799666 0.62500000000000 0.71239375276757 35.453 > 65 69 Cl 0.42068733538725 0.47802094833198 0.08211422362258 35.453 > 69 70 Cl 0.42068733538725 0.97802094833198 0.08211422362258 35.453 > 69 71 Cl 0.42068733538725 0.47802094833198 0.58211422362258 35.453 > 69 72 Cl 0.42068733538725 0.97802094833198 0.58211422362258 35.453 > 69 73 Cl 0.00797600200334 0.37500000000000 0.46239375276757 35.453 > 73 74 Cl 0.00797600200334 0.87500000000000 0.46239375276757 35.453 > 73 75 Cl 0.00797600200334 0.37500000000000 0.96239375276757 35.453 > 73 76 Cl 0.00797600200334 0.87500000000000 0.96239375276757 35.453 > 73 77 Cl 0.92068733538725 0.27197905166802 0.16788577637742 35.453 > 77 78 Cl 0.92068733538725 0.77197905166802 0.16788577637742 35.453 > 77 79 Cl 0.92068733538725 0.27197905166802 0.66788577637742 35.453 > 77 80 Cl 0.92068733538725 0.77197905166802 0.66788577637742 35.453 > 77 81 Cl 0.92068733538725 0.47802094833198 0.16788577637742 35.453 > 81 82 Cl 0.92068733538725 0.97802094833198 0.16788577637742 35.453 > 81 83 Cl 0.92068733538725 0.47802094833198 0.66788577637742 35.453 > 81 84 Cl 0.92068733538725 0.97802094833198 0.66788577637742 35.453 > 81 85 Cl 0.29437546262594 0.37500000000000 0.41685141833585 35.453 > 85 86 Cl 0.29437546262594 0.87500000000000 0.41685141833585 35.453 > 85 87 Cl 0.29437546262594 0.37500000000000 0.91685141833585 35.453 > 85 88 Cl 0.29437546262594 0.87500000000000 0.91685141833585 35.453 > 85 89 Cl 0.70562453737406 0.12500000000000 0.08314858166415 35.453 > 89 90 Cl 0.70562453737406 0.62500000000000 0.08314858166415 35.453 > 89 91 Cl 0.70562453737406 0.12500000000000 0.58314858166415 35.453 > 89 92 Cl 0.70562453737406 0.62500000000000 0.58314858166415 35.453 > 89 93 Cl 0.57931266461275 0.22802094833198 0.41788577637742 35.453 > 93 94 Cl 0.57931266461275 0.72802094833198 0.41788577637742 35.453 > 93 95 Cl 0.57931266461275 0.22802094833198 0.91788577637742 35.453 > 93 96 Cl 0.57931266461275 0.72802094833198 0.91788577637742 35.453 > 93 97 Cl 0.20562453737406 0.12500000000000 0.16685141833585 35.453 > 97 98 Cl 0.20562453737406 0.62500000000000 0.16685141833585 35.453 > 97 99 Cl 0.20562453737406 0.12500000000000 0.66685141833585 35.453 > 97 100 Cl 0.20562453737406 0.62500000000000 0.66685141833585 35.453 > 97 101 Cl 0.32065893700373 0.12500000000000 0.43432287108452 35.453 > 101 102 Cl 0.32065893700373 0.62500000000000 0.43432287108452 35.453 > 101 103 Cl 0.32065893700373 0.12500000000000 0.93432287108452 35.453 > 101 104 Cl 0.32065893700373 0.62500000000000 0.93432287108452 35.453 > 101 105 Cl 0.99202399799666 0.12500000000000 0.03760624723243 35.453 > 105 106 Cl 0.99202399799666 0.62500000000000 0.03760624723243 35.453 > 105 107 Cl 0.99202399799666 0.12500000000000 0.53760624723243 35.453 > 105 108 Cl 0.99202399799666 0.62500000000000 0.53760624723243 35.453 > 105 109 Cl 0.79437546262594 0.37500000000000 0.33314858166415 35.453 > 109 110 Cl 0.79437546262594 0.87500000000000 0.33314858166415 35.453 > 109 111 Cl 0.79437546262594 0.37500000000000 0.83314858166415 35.453 > 109 112 Cl 0.79437546262594 0.87500000000000 0.83314858166415 35.453 > 109 113 Cl 0.82065893700373 0.12500000000000 0.31567712891548 35.453 > 113 114 Cl 0.82065893700373 0.62500000000000 0.31567712891548 35.453 > 113 115 Cl 0.82065893700373 0.12500000000000 0.81567712891548 35.453 > 113 116 Cl 0.82065893700373 0.62500000000000 0.81567712891548 35.453 > 113 117 Cl 0.07931266461275 0.22802094833198 0.33211422362258 35.453 > 117 118 Cl 0.07931266461275 0.72802094833198 0.33211422362258 35.453 > 117 119 Cl 0.07931266461275 0.22802094833198 0.83211422362258 35.453 > 117 120 Cl 0.07931266461275 0.72802094833198 0.83211422362258 35.453 > 117 121 Cl 0.17934106299627 0.37500000000000 0.18432287108452 35.453 > 121 122 Cl 0.17934106299627 0.87500000000000 0.18432287108452 35.453 > 121 123 Cl 0.17934106299627 0.37500000000000 0.68432287108452 35.453 > 121 124 Cl 0.17934106299627 0.87500000000000 0.68432287108452 35.453 > 121 125 Cl 0.67934106299627 0.37500000000000 0.06567712891548 35.453 > 125 126 Cl 0.67934106299627 0.87500000000000 0.06567712891548 35.453 > 125 127 Cl 0.67934106299627 0.37500000000000 0.56567712891548 35.453 > 125 128 Cl 0.67934106299627 0.87500000000000 0.56567712891548 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9717650 0.0000000 0.0000000 0.0000000 3.0980147 0.0000000 0.0000000 0.0000000 2.9899301 -------------------------- Born effective charges -------------------------- 1 K 1.2697934 0.0263445 -0.0753873 -0.0071741 1.2029923 -0.0555598 0.0038928 -0.1265395 1.2335664 2 K 1.2697934 -0.0263445 -0.0753873 0.0071741 1.2029923 0.0555598 0.0038928 0.1265395 1.2335664 3 K 1.2697934 0.0263445 0.0753873 -0.0071741 1.2029923 0.0555598 -0.0038928 0.1265395 1.2335664 4 K 1.2697934 -0.0263445 0.0753873 0.0071741 1.2029923 -0.0555598 -0.0038928 -0.1265395 1.2335664 5 K 1.2697934 0.0263445 -0.0753873 -0.0071741 1.2029923 -0.0555598 0.0038928 -0.1265395 1.2335664 6 K 1.2697934 0.0263445 0.0753873 -0.0071741 1.2029923 0.0555598 -0.0038928 0.1265395 1.2335664 7 K 1.2697934 -0.0263445 -0.0753873 0.0071741 1.2029923 0.0555598 0.0038928 0.1265395 1.2335664 8 K 1.2697934 -0.0263445 0.0753873 0.0071741 1.2029923 -0.0555598 -0.0038928 -0.1265395 1.2335664 9 Pr 3.3437799 0.0000000 0.2199899 0.0000000 4.0262478 0.0000000 0.2828523 0.0000000 3.3831216 10 Pr 3.3437799 0.0000000 0.2199899 0.0000000 4.0262478 0.0000000 0.2828523 0.0000000 3.3831216 11 Pr 3.3437799 0.0000000 -0.2199899 0.0000000 4.0262478 0.0000000 -0.2828523 0.0000000 3.3831216 12 Pr 3.3437799 0.0000000 -0.2199899 0.0000000 4.0262478 0.0000000 -0.2828523 0.0000000 3.3831216 13 Cl -0.8890470 -0.0280628 0.2322129 -0.0339258 -1.7702190 -0.2632866 0.2413074 -0.2132880 -1.0085858 14 Cl -0.8890470 -0.0280628 -0.2322129 -0.0339258 -1.7702190 0.2632866 -0.2413074 0.2132880 -1.0085858 15 Cl -0.8890470 0.0280628 0.2322129 0.0339258 -1.7702190 0.2632866 0.2413074 0.2132880 -1.0085858 16 Cl -0.9373024 0.0000000 0.0649532 0.0000000 -0.9582192 0.0000000 0.0567943 0.0000000 -1.6539655 17 Cl -0.9373024 0.0000000 0.0649532 0.0000000 -0.9582192 0.0000000 0.0567943 0.0000000 -1.6539655 18 Cl -0.8890470 -0.0280628 0.2322129 -0.0339258 -1.7702190 -0.2632866 0.2413074 -0.2132880 -1.0085858 19 Cl -0.9373024 0.0000000 -0.0649532 0.0000000 -0.9582192 0.0000000 -0.0567943 0.0000000 -1.6539655 20 Cl -0.8890470 0.0280628 -0.2322129 0.0339258 -1.7702190 -0.2632866 -0.2413074 -0.2132880 -1.0085858 21 Cl -0.8890470 -0.0280628 -0.2322129 -0.0339258 -1.7702190 0.2632866 -0.2413074 0.2132880 -1.0085858 22 Cl -1.7371046 0.0000000 -0.2162769 0.0000000 -0.9538639 0.0000000 -0.3102878 0.0000000 -0.9568641 23 Cl -1.7371046 0.0000000 -0.2162769 0.0000000 -0.9538639 0.0000000 -0.3102878 0.0000000 -0.9568641 24 Cl -0.8890470 0.0280628 0.2322129 0.0339258 -1.7702190 0.2632866 0.2413074 0.2132880 -1.0085858 25 Cl -1.7371046 0.0000000 0.2162769 0.0000000 -0.9538639 0.0000000 0.3102878 0.0000000 -0.9568641 26 Cl -1.4308657 0.0000000 -0.4510660 0.0000000 -0.9797112 0.0000000 -0.4164187 0.0000000 -1.2222531 27 Cl -0.9373024 0.0000000 -0.0649532 0.0000000 -0.9582192 0.0000000 -0.0567943 0.0000000 -1.6539655 28 Cl -1.7371046 0.0000000 0.2162769 0.0000000 -0.9538639 0.0000000 0.3102878 0.0000000 -0.9568641 29 Cl -1.4308657 0.0000000 0.4510660 0.0000000 -0.9797112 0.0000000 0.4164187 0.0000000 -1.2222531 30 Cl -0.8890470 0.0280628 -0.2322129 0.0339258 -1.7702190 -0.2632866 -0.2413074 -0.2132880 -1.0085858 31 Cl -1.4308657 0.0000000 0.4510660 0.0000000 -0.9797112 0.0000000 0.4164187 0.0000000 -1.2222531 32 Cl -1.4308657 0.0000000 -0.4510660 0.0000000 -0.9797112 0.0000000 -0.4164187 0.0000000 -1.2222531 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 101, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) 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 18:47:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:47:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.737209160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698226170000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.998810820000000 Atomic positions (fractional): 1 K 0.82733130755071 0.49586132721505 0.95095541104148 39.098 2 K 0.82733130755071 0.00413867278494 0.95095541104148 39.098 3 K 0.67266869244929 0.50413867278494 0.45095541104148 39.098 4 K 0.67266869244929 0.99586132721506 0.45095541104148 39.098 5 K 0.17266869244929 0.50413867278494 0.04904458895852 39.098 6 K 0.32733130755071 0.49586132721505 0.54904458895852 39.098 7 K 0.17266869244929 0.99586132721506 0.04904458895852 39.098 8 K 0.32733130755071 0.00413867278494 0.54904458895852 39.098 9 Pr 0.49394237302702 0.25000000000000 0.07735822748681 140.908 10 Pr 0.50605762697298 0.75000000000000 0.92264177251319 140.908 11 Pr 0.99394237302702 0.25000000000000 0.42264177251319 140.908 12 Pr 0.00605762697298 0.75000000000000 0.57735822748681 140.908 13 Cl 0.57931266461275 0.04395810333604 0.83577155275484 35.453 14 Cl 0.07931266461275 0.04395810333604 0.66422844724516 35.453 15 Cl 0.42068733538725 0.54395810333604 0.16422844724516 35.453 16 Cl 0.50797600200334 0.75000000000000 0.57521249446487 35.453 17 Cl 0.49202399799666 0.25000000000000 0.42478750553513 35.453 18 Cl 0.42068733538725 0.95604189666396 0.16422844724516 35.453 19 Cl 0.00797600200334 0.75000000000000 0.92478750553513 35.453 20 Cl 0.92068733538725 0.54395810333604 0.33577155275484 35.453 21 Cl 0.92068733538725 0.95604189666396 0.33577155275484 35.453 22 Cl 0.29437546262594 0.75000000000000 0.83370283667169 35.453 23 Cl 0.70562453737406 0.25000000000000 0.16629716332831 35.453 24 Cl 0.57931266461275 0.45604189666396 0.83577155275484 35.453 25 Cl 0.20562453737406 0.25000000000000 0.33370283667169 35.453 26 Cl 0.32065893700373 0.25000000000000 0.86864574216904 35.453 27 Cl 0.99202399799666 0.25000000000000 0.07521249446487 35.453 28 Cl 0.79437546262594 0.75000000000000 0.66629716332831 35.453 29 Cl 0.82065893700373 0.25000000000000 0.63135425783096 35.453 30 Cl 0.07931266461275 0.45604189666396 0.66422844724516 35.453 31 Cl 0.17934106299627 0.75000000000000 0.36864574216904 35.453 32 Cl 0.67934106299627 0.75000000000000 0.13135425783096 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.737209160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.396452340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.997621640000000 Atomic positions (fractional): 1 K 0.82733130755071 0.24793066360753 0.47547770552074 39.098 > 1 2 K 0.82733130755071 0.74793066360753 0.47547770552074 39.098 > 1 3 K 0.82733130755071 0.24793066360753 0.97547770552074 39.098 > 1 4 K 0.82733130755071 0.74793066360753 0.97547770552074 39.098 > 1 5 K 0.82733130755071 0.00206933639247 0.47547770552074 39.098 > 5 6 K 0.82733130755071 0.50206933639247 0.47547770552074 39.098 > 5 7 K 0.82733130755071 0.00206933639247 0.97547770552074 39.098 > 5 8 K 0.82733130755071 0.50206933639247 0.97547770552074 39.098 > 5 9 K 0.67266869244929 0.25206933639247 0.22547770552074 39.098 > 9 10 K 0.67266869244929 0.75206933639247 0.22547770552074 39.098 > 9 11 K 0.67266869244929 0.25206933639247 0.72547770552074 39.098 > 9 12 K 0.67266869244929 0.75206933639247 0.72547770552074 39.098 > 9 13 K 0.67266869244929 0.49793066360753 0.22547770552074 39.098 > 13 14 K 0.67266869244929 0.99793066360753 0.22547770552074 39.098 > 13 15 K 0.67266869244929 0.49793066360753 0.72547770552074 39.098 > 13 16 K 0.67266869244929 0.99793066360753 0.72547770552074 39.098 > 13 17 K 0.17266869244929 0.25206933639247 0.02452229447926 39.098 > 17 18 K 0.17266869244929 0.75206933639247 0.02452229447926 39.098 > 17 19 K 0.17266869244929 0.25206933639247 0.52452229447926 39.098 > 17 20 K 0.17266869244929 0.75206933639247 0.52452229447926 39.098 > 17 21 K 0.32733130755071 0.24793066360753 0.27452229447926 39.098 > 21 22 K 0.32733130755071 0.74793066360753 0.27452229447926 39.098 > 21 23 K 0.32733130755071 0.24793066360753 0.77452229447926 39.098 > 21 24 K 0.32733130755071 0.74793066360753 0.77452229447926 39.098 > 21 25 K 0.17266869244929 0.49793066360753 0.02452229447926 39.098 > 25 26 K 0.17266869244929 0.99793066360753 0.02452229447926 39.098 > 25 27 K 0.17266869244929 0.49793066360753 0.52452229447926 39.098 > 25 28 K 0.17266869244929 0.99793066360753 0.52452229447926 39.098 > 25 29 K 0.32733130755071 0.00206933639247 0.27452229447926 39.098 > 29 30 K 0.32733130755071 0.50206933639247 0.27452229447926 39.098 > 29 31 K 0.32733130755071 0.00206933639247 0.77452229447926 39.098 > 29 32 K 0.32733130755071 0.50206933639247 0.77452229447926 39.098 > 29 33 Pr 0.49394237302702 0.12500000000000 0.03867911374340 140.908 > 33 34 Pr 0.49394237302702 0.62500000000000 0.03867911374340 140.908 > 33 35 Pr 0.49394237302702 0.12500000000000 0.53867911374341 140.908 > 33 36 Pr 0.49394237302702 0.62500000000000 0.53867911374341 140.908 > 33 37 Pr 0.50605762697298 0.37500000000000 0.46132088625659 140.908 > 37 38 Pr 0.50605762697298 0.87500000000000 0.46132088625659 140.908 > 37 39 Pr 0.50605762697298 0.37500000000000 0.96132088625659 140.908 > 37 40 Pr 0.50605762697298 0.87500000000000 0.96132088625659 140.908 > 37 41 Pr 0.99394237302702 0.12500000000000 0.21132088625660 140.908 > 41 42 Pr 0.99394237302702 0.62500000000000 0.21132088625660 140.908 > 41 43 Pr 0.99394237302702 0.12500000000000 0.71132088625659 140.908 > 41 44 Pr 0.99394237302702 0.62500000000000 0.71132088625659 140.908 > 41 45 Pr 0.00605762697298 0.37500000000000 0.28867911374341 140.908 > 45 46 Pr 0.00605762697298 0.87500000000000 0.28867911374341 140.908 > 45 47 Pr 0.00605762697298 0.37500000000000 0.78867911374341 140.908 > 45 48 Pr 0.00605762697298 0.87500000000000 0.78867911374341 140.908 > 45 49 Cl 0.57931266461275 0.02197905166802 0.41788577637742 35.453 > 49 50 Cl 0.57931266461275 0.52197905166802 0.41788577637742 35.453 > 49 51 Cl 0.57931266461275 0.02197905166802 0.91788577637742 35.453 > 49 52 Cl 0.57931266461275 0.52197905166802 0.91788577637742 35.453 > 49 53 Cl 0.07931266461275 0.02197905166802 0.33211422362258 35.453 > 53 54 Cl 0.07931266461275 0.52197905166802 0.33211422362258 35.453 > 53 55 Cl 0.07931266461275 0.02197905166802 0.83211422362258 35.453 > 53 56 Cl 0.07931266461275 0.52197905166802 0.83211422362258 35.453 > 53 57 Cl 0.42068733538725 0.27197905166802 0.08211422362258 35.453 > 57 58 Cl 0.42068733538725 0.77197905166802 0.08211422362258 35.453 > 57 59 Cl 0.42068733538725 0.27197905166802 0.58211422362258 35.453 > 57 60 Cl 0.42068733538725 0.77197905166802 0.58211422362258 35.453 > 57 61 Cl 0.50797600200334 0.37500000000000 0.28760624723243 35.453 > 61 62 Cl 0.50797600200334 0.87500000000000 0.28760624723243 35.453 > 61 63 Cl 0.50797600200334 0.37500000000000 0.78760624723243 35.453 > 61 64 Cl 0.50797600200334 0.87500000000000 0.78760624723243 35.453 > 61 65 Cl 0.49202399799666 0.12500000000000 0.21239375276757 35.453 > 65 66 Cl 0.49202399799666 0.62500000000000 0.21239375276757 35.453 > 65 67 Cl 0.49202399799666 0.12500000000000 0.71239375276757 35.453 > 65 68 Cl 0.49202399799666 0.62500000000000 0.71239375276757 35.453 > 65 69 Cl 0.42068733538725 0.47802094833198 0.08211422362258 35.453 > 69 70 Cl 0.42068733538725 0.97802094833198 0.08211422362258 35.453 > 69 71 Cl 0.42068733538725 0.47802094833198 0.58211422362258 35.453 > 69 72 Cl 0.42068733538725 0.97802094833198 0.58211422362258 35.453 > 69 73 Cl 0.00797600200334 0.37500000000000 0.46239375276757 35.453 > 73 74 Cl 0.00797600200334 0.87500000000000 0.46239375276757 35.453 > 73 75 Cl 0.00797600200334 0.37500000000000 0.96239375276757 35.453 > 73 76 Cl 0.00797600200334 0.87500000000000 0.96239375276757 35.453 > 73 77 Cl 0.92068733538725 0.27197905166802 0.16788577637742 35.453 > 77 78 Cl 0.92068733538725 0.77197905166802 0.16788577637742 35.453 > 77 79 Cl 0.92068733538725 0.27197905166802 0.66788577637742 35.453 > 77 80 Cl 0.92068733538725 0.77197905166802 0.66788577637742 35.453 > 77 81 Cl 0.92068733538725 0.47802094833198 0.16788577637742 35.453 > 81 82 Cl 0.92068733538725 0.97802094833198 0.16788577637742 35.453 > 81 83 Cl 0.92068733538725 0.47802094833198 0.66788577637742 35.453 > 81 84 Cl 0.92068733538725 0.97802094833198 0.66788577637742 35.453 > 81 85 Cl 0.29437546262594 0.37500000000000 0.41685141833585 35.453 > 85 86 Cl 0.29437546262594 0.87500000000000 0.41685141833585 35.453 > 85 87 Cl 0.29437546262594 0.37500000000000 0.91685141833585 35.453 > 85 88 Cl 0.29437546262594 0.87500000000000 0.91685141833585 35.453 > 85 89 Cl 0.70562453737406 0.12500000000000 0.08314858166415 35.453 > 89 90 Cl 0.70562453737406 0.62500000000000 0.08314858166415 35.453 > 89 91 Cl 0.70562453737406 0.12500000000000 0.58314858166415 35.453 > 89 92 Cl 0.70562453737406 0.62500000000000 0.58314858166415 35.453 > 89 93 Cl 0.57931266461275 0.22802094833198 0.41788577637742 35.453 > 93 94 Cl 0.57931266461275 0.72802094833198 0.41788577637742 35.453 > 93 95 Cl 0.57931266461275 0.22802094833198 0.91788577637742 35.453 > 93 96 Cl 0.57931266461275 0.72802094833198 0.91788577637742 35.453 > 93 97 Cl 0.20562453737406 0.12500000000000 0.16685141833585 35.453 > 97 98 Cl 0.20562453737406 0.62500000000000 0.16685141833585 35.453 > 97 99 Cl 0.20562453737406 0.12500000000000 0.66685141833585 35.453 > 97 100 Cl 0.20562453737406 0.62500000000000 0.66685141833585 35.453 > 97 101 Cl 0.32065893700373 0.12500000000000 0.43432287108452 35.453 > 101 102 Cl 0.32065893700373 0.62500000000000 0.43432287108452 35.453 > 101 103 Cl 0.32065893700373 0.12500000000000 0.93432287108452 35.453 > 101 104 Cl 0.32065893700373 0.62500000000000 0.93432287108452 35.453 > 101 105 Cl 0.99202399799666 0.12500000000000 0.03760624723243 35.453 > 105 106 Cl 0.99202399799666 0.62500000000000 0.03760624723243 35.453 > 105 107 Cl 0.99202399799666 0.12500000000000 0.53760624723243 35.453 > 105 108 Cl 0.99202399799666 0.62500000000000 0.53760624723243 35.453 > 105 109 Cl 0.79437546262594 0.37500000000000 0.33314858166415 35.453 > 109 110 Cl 0.79437546262594 0.87500000000000 0.33314858166415 35.453 > 109 111 Cl 0.79437546262594 0.37500000000000 0.83314858166415 35.453 > 109 112 Cl 0.79437546262594 0.87500000000000 0.83314858166415 35.453 > 109 113 Cl 0.82065893700373 0.12500000000000 0.31567712891548 35.453 > 113 114 Cl 0.82065893700373 0.62500000000000 0.31567712891548 35.453 > 113 115 Cl 0.82065893700373 0.12500000000000 0.81567712891548 35.453 > 113 116 Cl 0.82065893700373 0.62500000000000 0.81567712891548 35.453 > 113 117 Cl 0.07931266461275 0.22802094833198 0.33211422362258 35.453 > 117 118 Cl 0.07931266461275 0.72802094833198 0.33211422362258 35.453 > 117 119 Cl 0.07931266461275 0.22802094833198 0.83211422362258 35.453 > 117 120 Cl 0.07931266461275 0.72802094833198 0.83211422362258 35.453 > 117 121 Cl 0.17934106299627 0.37500000000000 0.18432287108452 35.453 > 121 122 Cl 0.17934106299627 0.87500000000000 0.18432287108452 35.453 > 121 123 Cl 0.17934106299627 0.37500000000000 0.68432287108452 35.453 > 121 124 Cl 0.17934106299627 0.87500000000000 0.68432287108452 35.453 > 121 125 Cl 0.67934106299627 0.37500000000000 0.06567712891548 35.453 > 125 126 Cl 0.67934106299627 0.87500000000000 0.06567712891548 35.453 > 125 127 Cl 0.67934106299627 0.37500000000000 0.56567712891548 35.453 > 125 128 Cl 0.67934106299627 0.87500000000000 0.56567712891548 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9717650 0.0000000 0.0000000 0.0000000 3.0980147 0.0000000 0.0000000 0.0000000 2.9899301 -------------------------- Born effective charges -------------------------- 1 K 1.2697934 0.0263445 -0.0753873 -0.0071741 1.2029923 -0.0555598 0.0038928 -0.1265395 1.2335664 2 K 1.2697934 -0.0263445 -0.0753873 0.0071741 1.2029923 0.0555598 0.0038928 0.1265395 1.2335664 3 K 1.2697934 0.0263445 0.0753873 -0.0071741 1.2029923 0.0555598 -0.0038928 0.1265395 1.2335664 4 K 1.2697934 -0.0263445 0.0753873 0.0071741 1.2029923 -0.0555598 -0.0038928 -0.1265395 1.2335664 5 K 1.2697934 0.0263445 -0.0753873 -0.0071741 1.2029923 -0.0555598 0.0038928 -0.1265395 1.2335664 6 K 1.2697934 0.0263445 0.0753873 -0.0071741 1.2029923 0.0555598 -0.0038928 0.1265395 1.2335664 7 K 1.2697934 -0.0263445 -0.0753873 0.0071741 1.2029923 0.0555598 0.0038928 0.1265395 1.2335664 8 K 1.2697934 -0.0263445 0.0753873 0.0071741 1.2029923 -0.0555598 -0.0038928 -0.1265395 1.2335664 9 Pr 3.3437799 0.0000000 0.2199899 0.0000000 4.0262478 0.0000000 0.2828523 0.0000000 3.3831216 10 Pr 3.3437799 0.0000000 0.2199899 0.0000000 4.0262478 0.0000000 0.2828523 0.0000000 3.3831216 11 Pr 3.3437799 0.0000000 -0.2199899 0.0000000 4.0262478 0.0000000 -0.2828523 0.0000000 3.3831216 12 Pr 3.3437799 0.0000000 -0.2199899 0.0000000 4.0262478 0.0000000 -0.2828523 0.0000000 3.3831216 13 Cl -0.8890470 -0.0280628 0.2322129 -0.0339258 -1.7702190 -0.2632866 0.2413074 -0.2132880 -1.0085858 14 Cl -0.8890470 -0.0280628 -0.2322129 -0.0339258 -1.7702190 0.2632866 -0.2413074 0.2132880 -1.0085858 15 Cl -0.8890470 0.0280628 0.2322129 0.0339258 -1.7702190 0.2632866 0.2413074 0.2132880 -1.0085858 16 Cl -0.9373024 0.0000000 0.0649532 0.0000000 -0.9582192 0.0000000 0.0567943 0.0000000 -1.6539655 17 Cl -0.9373024 0.0000000 0.0649532 0.0000000 -0.9582192 0.0000000 0.0567943 0.0000000 -1.6539655 18 Cl -0.8890470 -0.0280628 0.2322129 -0.0339258 -1.7702190 -0.2632866 0.2413074 -0.2132880 -1.0085858 19 Cl -0.9373024 0.0000000 -0.0649532 0.0000000 -0.9582192 0.0000000 -0.0567943 0.0000000 -1.6539655 20 Cl -0.8890470 0.0280628 -0.2322129 0.0339258 -1.7702190 -0.2632866 -0.2413074 -0.2132880 -1.0085858 21 Cl -0.8890470 -0.0280628 -0.2322129 -0.0339258 -1.7702190 0.2632866 -0.2413074 0.2132880 -1.0085858 22 Cl -1.7371046 0.0000000 -0.2162769 0.0000000 -0.9538639 0.0000000 -0.3102878 0.0000000 -0.9568641 23 Cl -1.7371046 0.0000000 -0.2162769 0.0000000 -0.9538639 0.0000000 -0.3102878 0.0000000 -0.9568641 24 Cl -0.8890470 0.0280628 0.2322129 0.0339258 -1.7702190 0.2632866 0.2413074 0.2132880 -1.0085858 25 Cl -1.7371046 0.0000000 0.2162769 0.0000000 -0.9538639 0.0000000 0.3102878 0.0000000 -0.9568641 26 Cl -1.4308657 0.0000000 -0.4510660 0.0000000 -0.9797112 0.0000000 -0.4164187 0.0000000 -1.2222531 27 Cl -0.9373024 0.0000000 -0.0649532 0.0000000 -0.9582192 0.0000000 -0.0567943 0.0000000 -1.6539655 28 Cl -1.7371046 0.0000000 0.2162769 0.0000000 -0.9538639 0.0000000 0.3102878 0.0000000 -0.9568641 29 Cl -1.4308657 0.0000000 0.4510660 0.0000000 -0.9797112 0.0000000 0.4164187 0.0000000 -1.2222531 30 Cl -0.8890470 0.0280628 -0.2322129 0.0339258 -1.7702190 -0.2632866 -0.2413074 -0.2132880 -1.0085858 31 Cl -1.4308657 0.0000000 0.4510660 0.0000000 -0.9797112 0.0000000 0.4164187 0.0000000 -1.2222531 32 Cl -1.4308657 0.0000000 -0.4510660 0.0000000 -0.9797112 0.0000000 -0.4164187 0.0000000 -1.2222531 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 303, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.981 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.264 ( 0.000 0.000 0.000) 0.000 5.532 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.879 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 5.946 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.339 ( 0.000 0.000 0.000) 0.000 6.363 ( 0.000 0.000 0.000) 0.000 6.389 ( 0.000 0.000 0.000) 0.000 6.410 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 6.985 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.393 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 15.846 0.000 0.000) 15.846 0.396 ( 19.777 0.000 0.000) 19.777 0.539 ( 24.817 0.000 0.000) 24.817 0.959 ( -13.069 0.000 0.000) 13.069 1.070 ( -12.504 0.000 0.000) 12.504 1.240 ( -3.667 0.000 0.000) 3.667 1.479 ( 11.051 0.000 0.000) 11.051 1.617 ( 0.464 0.000 0.000) 0.464 1.662 ( 1.895 0.000 0.000) 1.895 1.721 ( 5.294 0.000 0.000) 5.294 1.726 ( -1.456 0.000 0.000) 1.456 1.894 ( 1.699 0.000 0.000) 1.699 1.969 ( -0.883 0.000 0.000) 0.883 1.998 ( -0.674 0.000 0.000) 0.674 2.003 ( -6.256 0.000 0.000) 6.256 2.094 ( -5.452 0.000 0.000) 5.452 2.194 ( -5.347 0.000 0.000) 5.347 2.215 ( 3.219 0.000 0.000) 3.219 2.242 ( -6.359 0.000 0.000) 6.359 2.246 ( -0.422 0.000 0.000) 0.422 2.371 ( -3.292 0.000 0.000) 3.292 2.377 ( -0.009 0.000 0.000) 0.009 2.390 ( 4.240 0.000 0.000) 4.240 2.548 ( -7.001 0.000 0.000) 7.001 2.591 ( 6.536 0.000 0.000) 6.536 2.656 ( -1.946 0.000 0.000) 1.946 2.697 ( -1.247 0.000 0.000) 1.247 2.731 ( -2.601 0.000 0.000) 2.601 2.757 ( -0.042 0.000 0.000) 0.042 2.781 ( 4.236 0.000 0.000) 4.236 2.794 ( -2.793 0.000 0.000) 2.793 2.857 ( 2.719 0.000 0.000) 2.719 2.960 ( 4.920 0.000 0.000) 4.920 2.997 ( 2.857 0.000 0.000) 2.857 3.090 ( 1.831 0.000 0.000) 1.831 3.095 ( 2.139 0.000 0.000) 2.139 3.128 ( 1.376 0.000 0.000) 1.376 3.151 ( 1.879 0.000 0.000) 1.879 3.216 ( -3.711 0.000 0.000) 3.711 3.233 ( 0.374 0.000 0.000) 0.374 3.234 ( 0.791 0.000 0.000) 0.791 3.314 ( -5.495 0.000 0.000) 5.495 3.366 ( 1.504 0.000 0.000) 1.504 3.388 ( -0.459 0.000 0.000) 0.459 3.400 ( 1.366 0.000 0.000) 1.366 3.448 ( 2.245 0.000 0.000) 2.245 3.611 ( 0.688 0.000 0.000) 0.688 3.615 ( -1.581 0.000 0.000) 1.581 3.695 ( -0.059 0.000 0.000) 0.059 3.794 ( 2.868 0.000 0.000) 2.868 3.820 ( 0.201 0.000 0.000) 0.201 3.838 ( -4.555 0.000 0.000) 4.555 3.847 ( -6.257 0.000 0.000) 6.257 3.956 ( -3.274 0.000 0.000) 3.274 4.068 ( 2.742 0.000 0.000) 2.742 4.113 ( 0.586 0.000 0.000) 0.586 4.180 ( 2.712 0.000 0.000) 2.712 4.285 ( 0.175 0.000 0.000) 0.175 4.306 ( -2.800 0.000 0.000) 2.800 4.312 ( -0.679 0.000 0.000) 0.679 4.378 ( 4.232 0.000 0.000) 4.232 4.380 ( -0.103 0.000 0.000) 0.103 4.388 ( 1.312 0.000 0.000) 1.312 4.390 ( -0.269 0.000 0.000) 0.269 4.656 ( 2.357 0.000 0.000) 2.357 4.776 ( -1.969 0.000 0.000) 1.969 4.815 ( 0.256 0.000 0.000) 0.256 4.829 ( -0.586 0.000 0.000) 0.586 4.956 ( 0.591 0.000 0.000) 0.591 4.978 ( -0.291 0.000 0.000) 0.291 5.272 ( 1.724 0.000 0.000) 1.724 5.273 ( 0.920 0.000 0.000) 0.920 5.505 ( -2.276 0.000 0.000) 2.276 5.507 ( -3.600 0.000 0.000) 3.600 5.819 ( 3.757 0.000 0.000) 3.757 5.842 ( 4.780 0.000 0.000) 4.780 5.932 ( 0.138 0.000 0.000) 0.138 5.942 ( -0.312 0.000 0.000) 0.312 5.964 ( 0.370 0.000 0.000) 0.370 5.977 ( -0.198 0.000 0.000) 0.198 6.028 ( -1.151 0.000 0.000) 1.151 6.082 ( -2.011 0.000 0.000) 2.011 6.271 ( -0.906 0.000 0.000) 0.906 6.324 ( -2.999 0.000 0.000) 2.999 6.349 ( 0.973 0.000 0.000) 0.973 6.399 ( -1.032 0.000 0.000) 1.032 6.407 ( 1.290 0.000 0.000) 1.290 6.425 ( 0.387 0.000 0.000) 0.387 6.451 ( 1.429 0.000 0.000) 1.429 6.516 ( -1.375 0.000 0.000) 1.375 6.863 ( 0.684 0.000 0.000) 0.684 6.940 ( -3.210 0.000 0.000) 3.210 7.249 ( 6.397 0.000 0.000) 6.397 7.350 ( 1.013 0.000 0.000) 1.013 7.388 ( -0.552 0.000 0.000) 0.552 7.490 ( -4.039 0.000 0.000) 4.039 ======================= Grid point 2 (3/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -14.675 0.000 0.000) 14.675 0.613 ( 14.675 0.000 0.000) 14.675 0.766 ( -17.659 0.000 0.000) 17.659 0.766 ( 17.659 0.000 0.000) 17.659 1.034 ( -16.927 0.000 0.000) 16.927 1.034 ( 16.927 0.000 0.000) 16.927 1.619 ( -2.077 0.000 0.000) 2.077 1.619 ( 2.077 0.000 0.000) 2.077 1.692 ( -1.700 0.000 0.000) 1.700 1.692 ( 1.700 0.000 0.000) 1.700 1.862 ( -7.863 0.000 0.000) 7.863 1.862 ( 7.863 0.000 0.000) 7.863 1.937 ( -2.243 0.000 0.000) 2.243 1.937 ( 2.243 0.000 0.000) 2.243 2.029 ( -4.131 0.000 0.000) 4.131 2.029 ( 4.131 0.000 0.000) 4.131 2.112 ( -0.214 0.000 0.000) 0.214 2.112 ( 0.214 0.000 0.000) 0.214 2.246 ( -0.184 0.000 0.000) 0.184 2.246 ( 0.184 0.000 0.000) 0.184 2.371 ( -0.768 0.000 0.000) 0.768 2.371 ( 0.768 0.000 0.000) 0.768 2.458 ( -2.859 0.000 0.000) 2.859 2.458 ( 2.859 0.000 0.000) 2.859 2.656 ( -2.045 0.000 0.000) 2.045 2.656 ( 2.045 0.000 0.000) 2.045 2.680 ( -2.912 0.000 0.000) 2.912 2.680 ( 2.912 0.000 0.000) 2.912 2.759 ( -0.617 0.000 0.000) 0.617 2.759 ( 0.617 0.000 0.000) 0.617 2.861 ( -2.768 0.000 0.000) 2.768 2.861 ( 2.768 0.000 0.000) 2.768 3.021 ( -1.003 0.000 0.000) 1.003 3.021 ( 1.003 0.000 0.000) 1.003 3.113 ( -1.376 0.000 0.000) 1.376 3.113 ( 1.376 0.000 0.000) 1.376 3.183 ( -1.095 0.000 0.000) 1.095 3.183 ( 1.095 0.000 0.000) 1.095 3.185 ( -4.084 0.000 0.000) 4.084 3.185 ( 4.084 0.000 0.000) 4.084 3.234 ( -0.560 0.000 0.000) 0.560 3.234 ( 0.560 0.000 0.000) 0.560 3.394 ( -0.644 0.000 0.000) 0.644 3.394 ( 0.644 0.000 0.000) 0.644 3.456 ( -2.925 0.000 0.000) 2.925 3.456 ( 2.925 0.000 0.000) 2.925 3.590 ( -0.169 0.000 0.000) 0.169 3.590 ( 0.169 0.000 0.000) 0.169 3.735 ( -4.687 0.000 0.000) 4.687 3.735 ( 4.687 0.000 0.000) 4.687 3.805 ( -1.037 0.000 0.000) 1.037 3.805 ( 1.037 0.000 0.000) 1.037 3.875 ( -4.614 0.000 0.000) 4.614 3.875 ( 4.614 0.000 0.000) 4.614 4.110 ( -1.157 0.000 0.000) 1.157 4.110 ( 1.157 0.000 0.000) 1.157 4.242 ( -3.315 0.000 0.000) 3.315 4.242 ( 3.315 0.000 0.000) 3.315 4.295 ( -0.878 0.000 0.000) 0.878 4.295 ( 0.878 0.000 0.000) 0.878 4.383 ( -0.359 0.000 0.000) 0.359 4.383 ( 0.359 0.000 0.000) 0.359 4.415 ( -0.582 0.000 0.000) 0.582 4.415 ( 0.582 0.000 0.000) 0.582 4.717 ( -3.648 0.000 0.000) 3.648 4.717 ( 3.648 0.000 0.000) 3.648 4.821 ( -0.315 0.000 0.000) 0.315 4.821 ( 0.315 0.000 0.000) 0.315 4.969 ( -0.612 0.000 0.000) 0.612 4.969 ( 0.612 0.000 0.000) 0.612 5.290 ( -0.308 0.000 0.000) 0.308 5.290 ( 0.308 0.000 0.000) 0.308 5.471 ( -0.402 0.000 0.000) 0.402 5.471 ( 0.402 0.000 0.000) 0.402 5.886 ( -1.645 0.000 0.000) 1.645 5.886 ( 1.645 0.000 0.000) 1.645 5.936 ( -0.263 0.000 0.000) 0.263 5.936 ( 0.263 0.000 0.000) 0.263 5.972 ( -0.346 0.000 0.000) 0.346 5.972 ( 0.346 0.000 0.000) 0.346 6.031 ( -2.313 0.000 0.000) 2.313 6.031 ( 2.313 0.000 0.000) 2.313 6.275 ( -1.518 0.000 0.000) 1.518 6.275 ( 1.518 0.000 0.000) 1.518 6.374 ( -1.419 0.000 0.000) 1.419 6.374 ( 1.419 0.000 0.000) 1.419 6.426 ( -0.444 0.000 0.000) 0.444 6.426 ( 0.444 0.000 0.000) 0.444 6.483 ( -1.820 0.000 0.000) 1.820 6.483 ( 1.820 0.000 0.000) 1.820 6.887 ( -1.955 0.000 0.000) 1.955 6.887 ( 1.955 0.000 0.000) 1.955 7.370 ( -0.325 0.000 0.000) 0.325 7.370 ( 0.325 0.000 0.000) 0.325 7.383 ( -5.837 0.000 0.000) 5.837 7.383 ( 5.837 0.000 0.000) 5.837 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 20.264 0.000) 20.264 0.421 ( 0.000 21.942 0.000) 21.942 0.743 ( 0.000 37.417 0.000) 37.417 1.210 ( 0.000 3.361 0.000) 3.361 1.261 ( 0.000 0.321 0.000) 0.321 1.281 ( 0.000 1.290 0.000) 1.290 1.374 ( 0.000 13.268 0.000) 13.268 1.537 ( 0.000 -4.382 0.000) 4.382 1.656 ( 0.000 3.804 0.000) 3.804 1.686 ( 0.000 -1.710 0.000) 1.710 1.705 ( 0.000 -3.311 0.000) 3.311 1.879 ( 0.000 -11.983 0.000) 11.983 1.902 ( 0.000 0.251 0.000) 0.251 1.977 ( 0.000 0.661 0.000) 0.661 2.148 ( 0.000 -1.421 0.000) 1.421 2.161 ( 0.000 -3.486 0.000) 3.486 2.183 ( 0.000 3.810 0.000) 3.810 2.228 ( 0.000 7.484 0.000) 7.484 2.258 ( 0.000 1.291 0.000) 1.291 2.274 ( 0.000 4.972 0.000) 4.972 2.337 ( 0.000 0.448 0.000) 0.448 2.340 ( 0.000 6.023 0.000) 6.023 2.439 ( 0.000 -3.508 0.000) 3.508 2.581 ( 0.000 9.293 0.000) 9.293 2.603 ( 0.000 -6.960 0.000) 6.960 2.618 ( 0.000 -8.538 0.000) 8.538 2.726 ( 0.000 2.548 0.000) 2.548 2.738 ( 0.000 -2.869 0.000) 2.869 2.745 ( 0.000 1.310 0.000) 1.310 2.746 ( 0.000 -0.495 0.000) 0.495 2.787 ( 0.000 3.668 0.000) 3.668 2.883 ( 0.000 -0.332 0.000) 0.332 2.918 ( 0.000 -2.173 0.000) 2.173 2.993 ( 0.000 3.942 0.000) 3.942 3.098 ( 0.000 -2.095 0.000) 2.095 3.101 ( 0.000 4.690 0.000) 4.690 3.109 ( 0.000 2.378 0.000) 2.378 3.118 ( 0.000 -10.710 0.000) 10.710 3.188 ( 0.000 -1.077 0.000) 1.077 3.207 ( 0.000 7.132 0.000) 7.132 3.217 ( 0.000 -1.635 0.000) 1.635 3.322 ( 0.000 -6.693 0.000) 6.693 3.361 ( 0.000 -0.510 0.000) 0.510 3.388 ( 0.000 1.283 0.000) 1.283 3.419 ( 0.000 -0.167 0.000) 0.167 3.421 ( 0.000 0.885 0.000) 0.885 3.512 ( 0.000 -5.865 0.000) 5.865 3.621 ( 0.000 2.344 0.000) 2.344 3.705 ( 0.000 -7.335 0.000) 7.335 3.825 ( 0.000 6.850 0.000) 6.850 3.854 ( 0.000 -3.902 0.000) 3.902 3.876 ( 0.000 -1.713 0.000) 1.713 3.895 ( 0.000 -3.910 0.000) 3.910 3.912 ( 0.000 0.301 0.000) 0.301 3.976 ( 0.000 -5.120 0.000) 5.120 4.006 ( 0.000 0.021 0.000) 0.021 4.096 ( 0.000 -1.259 0.000) 1.259 4.145 ( 0.000 -0.461 0.000) 0.461 4.267 ( 0.000 -0.119 0.000) 0.119 4.301 ( 0.000 -2.323 0.000) 2.323 4.330 ( 0.000 2.190 0.000) 2.190 4.426 ( 0.000 3.763 0.000) 3.763 4.439 ( 0.000 2.574 0.000) 2.574 4.635 ( 0.000 0.634 0.000) 0.634 4.745 ( 0.000 5.392 0.000) 5.392 4.801 ( 0.000 4.875 0.000) 4.875 4.810 ( 0.000 -2.150 0.000) 2.150 4.810 ( 0.000 -0.328 0.000) 0.328 4.996 ( 0.000 3.757 0.000) 3.757 5.134 ( 0.000 -3.964 0.000) 3.964 5.217 ( 0.000 -3.124 0.000) 3.124 5.361 ( 0.000 4.609 0.000) 4.609 5.474 ( 0.000 -5.417 0.000) 5.417 5.502 ( 0.000 -4.117 0.000) 4.117 5.735 ( 0.000 -3.614 0.000) 3.614 5.768 ( 0.000 -7.381 0.000) 7.381 5.773 ( 0.000 -0.090 0.000) 0.090 5.912 ( 0.000 -0.619 0.000) 0.619 5.986 ( 0.000 -0.049 0.000) 0.049 6.012 ( 0.000 -3.263 0.000) 3.263 6.084 ( 0.000 1.978 0.000) 1.978 6.125 ( 0.000 6.305 0.000) 6.305 6.287 ( 0.000 0.502 0.000) 0.502 6.343 ( 0.000 0.098 0.000) 0.098 6.346 ( 0.000 -1.738 0.000) 1.738 6.416 ( 0.000 1.968 0.000) 1.968 6.424 ( 0.000 0.482 0.000) 0.482 6.464 ( 0.000 3.008 0.000) 3.008 6.549 ( 0.000 1.263 0.000) 1.263 6.571 ( 0.000 2.580 0.000) 2.580 6.837 ( 0.000 -2.016 0.000) 2.016 7.042 ( 0.000 6.331 0.000) 6.331 7.108 ( 0.000 -6.569 0.000) 6.569 7.373 ( 0.000 2.459 0.000) 2.459 7.412 ( 0.000 1.713 0.000) 1.713 7.541 ( 0.000 0.047 0.000) 0.047 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 10.523 12.087 0.000) 16.026 0.513 ( 8.542 17.225 0.000) 19.227 0.951 ( 12.484 28.763 0.000) 31.356 1.010 ( -8.543 6.001 0.000) 10.440 1.109 ( -13.612 1.035 0.000) 13.652 1.361 ( -1.831 13.218 0.000) 13.345 1.471 ( 9.091 -1.095 0.000) 9.157 1.536 ( 0.093 -6.634 0.000) 6.634 1.655 ( 1.120 -1.912 0.000) 2.216 1.678 ( -1.960 -5.334 0.000) 5.683 1.786 ( 6.443 4.859 0.000) 8.070 1.871 ( -0.684 -8.022 0.000) 8.051 1.942 ( 3.955 0.344 0.000) 3.970 1.978 ( -0.030 1.673 0.000) 1.673 2.078 ( -4.640 5.089 0.000) 6.887 2.110 ( -4.251 2.128 0.000) 4.754 2.164 ( -3.100 0.814 0.000) 3.205 2.215 ( -6.687 -1.028 0.000) 6.765 2.249 ( 0.472 -0.416 0.000) 0.629 2.263 ( 2.040 4.832 0.000) 5.245 2.324 ( 2.183 0.582 0.000) 2.259 2.409 ( 1.071 4.228 0.000) 4.361 2.479 ( -3.871 5.220 0.000) 6.499 2.537 ( 4.444 -3.746 0.000) 5.812 2.563 ( -5.086 -2.897 0.000) 5.854 2.622 ( 2.031 -3.009 0.000) 3.630 2.673 ( -2.721 -3.668 0.000) 4.567 2.717 ( -0.790 -1.897 0.000) 2.054 2.743 ( 1.040 -0.464 0.000) 1.139 2.752 ( -1.421 1.174 0.000) 1.844 2.786 ( 2.001 0.580 0.000) 2.084 2.935 ( -4.040 5.746 0.000) 7.024 2.953 ( 2.938 -2.709 0.000) 3.996 3.015 ( 4.145 1.622 0.000) 4.451 3.090 ( -0.411 -2.619 0.000) 2.652 3.108 ( -0.101 -7.474 0.000) 7.475 3.133 ( 5.851 1.643 0.000) 6.077 3.139 ( 1.804 2.136 0.000) 2.796 3.185 ( -1.421 -2.587 0.000) 2.952 3.196 ( -0.761 0.442 0.000) 0.880 3.237 ( 0.934 3.643 0.000) 3.761 3.318 ( 0.812 -4.089 0.000) 4.169 3.335 ( -4.476 0.961 0.000) 4.578 3.353 ( 2.158 0.711 0.000) 2.272 3.445 ( 1.618 1.893 0.000) 2.490 3.482 ( 3.120 0.483 0.000) 3.157 3.535 ( 2.274 -3.764 0.000) 4.397 3.590 ( -2.979 -1.150 0.000) 3.193 3.718 ( -2.481 -6.185 0.000) 6.664 3.800 ( -7.447 -2.922 0.000) 8.000 3.802 ( 0.126 2.575 0.000) 2.578 3.828 ( 0.230 1.315 0.000) 1.335 3.854 ( -1.864 -0.914 0.000) 2.076 3.965 ( -3.957 0.415 0.000) 3.978 3.989 ( 6.067 -5.593 0.000) 8.252 4.093 ( 7.597 -7.549 0.000) 10.710 4.107 ( 0.505 -1.026 0.000) 1.143 4.155 ( 0.921 -1.420 0.000) 1.693 4.204 ( -3.227 -4.881 0.000) 5.851 4.303 ( -2.531 -2.829 0.000) 3.795 4.370 ( 3.628 3.584 0.000) 5.100 4.421 ( -0.149 3.834 0.000) 3.837 4.467 ( 1.707 3.498 0.000) 3.892 4.613 ( -7.665 7.942 0.000) 11.038 4.676 ( 4.116 2.126 0.000) 4.632 4.806 ( -0.012 0.412 0.000) 0.412 4.809 ( 0.071 -1.582 0.000) 1.584 4.844 ( -0.402 4.438 0.000) 4.456 5.006 ( 0.982 4.204 0.000) 4.317 5.083 ( -3.703 3.678 0.000) 5.219 5.244 ( 2.351 -2.632 0.000) 3.529 5.284 ( -1.792 3.095 0.000) 3.576 5.449 ( -2.145 -4.873 0.000) 5.324 5.457 ( -3.376 -3.497 0.000) 4.861 5.743 ( 1.862 -5.903 0.000) 6.190 5.772 ( 2.517 -5.992 0.000) 6.499 5.867 ( 2.279 -2.778 0.000) 3.594 5.899 ( -1.146 -0.468 0.000) 1.237 5.998 ( 1.075 1.081 0.000) 1.525 6.029 ( 0.989 1.847 0.000) 2.095 6.071 ( -0.698 -1.535 0.000) 1.686 6.113 ( -1.170 4.697 0.000) 4.840 6.276 ( -0.390 0.999 0.000) 1.072 6.360 ( 1.606 0.391 0.000) 1.653 6.383 ( -2.953 0.944 0.000) 3.100 6.388 ( 1.240 -0.289 0.000) 1.274 6.426 ( 0.691 1.790 0.000) 1.919 6.434 ( -1.786 1.763 0.000) 2.510 6.530 ( -1.467 5.468 0.000) 5.661 6.540 ( -0.856 1.735 0.000) 1.935 6.852 ( 1.325 -1.553 0.000) 2.041 6.961 ( -4.459 1.292 0.000) 4.642 7.216 ( 7.117 -2.055 0.000) 7.407 7.373 ( 0.409 2.450 0.000) 2.484 7.407 ( -0.466 1.875 0.000) 1.932 7.477 ( -4.951 -0.072 0.000) 4.951 ======================= Grid point 7 (6/48) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.668 6.992 0.000) 7.023 0.682 ( 0.668 6.992 0.000) 7.023 0.832 ( -6.055 6.416 0.000) 8.822 0.832 ( 6.055 6.416 0.000) 8.822 1.244 ( -10.968 19.031 0.000) 21.966 1.244 ( 10.968 19.031 0.000) 21.966 1.547 ( -0.499 -7.427 0.000) 7.444 1.547 ( 0.499 -7.427 0.000) 7.444 1.668 ( -0.225 -3.286 0.000) 3.293 1.668 ( 0.225 -3.286 0.000) 3.293 1.871 ( -1.239 -1.319 0.000) 1.810 1.871 ( 1.239 -1.319 0.000) 1.810 2.005 ( -1.572 7.453 0.000) 7.617 2.005 ( 1.572 7.453 0.000) 7.617 2.029 ( -3.802 1.462 0.000) 4.074 2.029 ( 3.802 1.462 0.000) 4.074 2.105 ( -0.373 1.600 0.000) 1.643 2.105 ( 0.373 1.600 0.000) 1.643 2.276 ( -0.790 1.310 0.000) 1.530 2.276 ( 0.790 1.310 0.000) 1.530 2.357 ( -2.217 1.527 0.000) 2.692 2.357 ( 2.217 1.527 0.000) 2.692 2.494 ( -1.897 0.062 0.000) 1.898 2.494 ( 1.897 0.062 0.000) 1.898 2.605 ( -3.603 -4.461 0.000) 5.734 2.605 ( 3.603 -4.461 0.000) 5.734 2.678 ( -3.295 1.974 0.000) 3.842 2.678 ( 3.295 1.974 0.000) 3.842 2.755 ( -1.016 -3.362 0.000) 3.512 2.755 ( 1.016 -3.362 0.000) 3.512 2.849 ( -4.584 1.210 0.000) 4.741 2.849 ( 4.584 1.210 0.000) 4.741 3.012 ( -2.599 -2.091 0.000) 3.336 3.012 ( 2.599 -2.091 0.000) 3.336 3.109 ( -0.984 -3.181 0.000) 3.330 3.109 ( 0.984 -3.181 0.000) 3.330 3.145 ( -0.697 -0.927 0.000) 1.160 3.145 ( 0.697 -0.927 0.000) 1.160 3.212 ( -1.036 2.834 0.000) 3.018 3.212 ( 1.036 2.834 0.000) 3.018 3.258 ( -1.844 3.112 0.000) 3.617 3.258 ( 1.844 3.112 0.000) 3.617 3.409 ( -7.406 -1.407 0.000) 7.538 3.409 ( 7.406 -1.407 0.000) 7.538 3.427 ( -2.990 -0.212 0.000) 2.998 3.427 ( 2.990 -0.212 0.000) 2.998 3.591 ( -0.103 -0.166 0.000) 0.195 3.591 ( 0.103 -0.166 0.000) 0.195 3.673 ( -2.458 -4.727 0.000) 5.328 3.673 ( 2.458 -4.727 0.000) 5.328 3.828 ( -1.264 0.029 0.000) 1.264 3.828 ( 1.264 0.029 0.000) 1.264 3.874 ( -4.300 -0.068 0.000) 4.300 3.874 ( 4.300 -0.068 0.000) 4.300 4.084 ( -3.339 -2.018 0.000) 3.901 4.084 ( 3.339 -2.018 0.000) 3.901 4.163 ( -0.860 -5.065 0.000) 5.137 4.163 ( 0.860 -5.065 0.000) 5.137 4.231 ( -5.107 -6.743 0.000) 8.459 4.231 ( 5.107 -6.743 0.000) 8.459 4.421 ( -0.724 5.770 0.000) 5.815 4.421 ( 0.724 5.770 0.000) 5.815 4.500 ( -3.307 4.414 0.000) 5.515 4.500 ( 3.307 4.414 0.000) 5.515 4.773 ( -4.617 4.403 0.000) 6.380 4.773 ( 4.617 4.403 0.000) 6.380 4.814 ( -0.512 -0.423 0.000) 0.664 4.814 ( 0.512 -0.423 0.000) 0.664 5.033 ( -1.738 5.232 0.000) 5.513 5.033 ( 1.738 5.232 0.000) 5.513 5.278 ( -0.426 -0.678 0.000) 0.800 5.278 ( 0.426 -0.678 0.000) 0.800 5.417 ( -0.125 -4.160 0.000) 4.161 5.417 ( 0.125 -4.160 0.000) 4.161 5.787 ( -1.468 -8.342 0.000) 8.470 5.787 ( 1.468 -8.342 0.000) 8.470 5.884 ( -0.216 -0.255 0.000) 0.334 5.884 ( 0.216 -0.255 0.000) 0.334 6.023 ( -1.267 3.906 0.000) 4.107 6.023 ( 1.267 3.906 0.000) 4.107 6.084 ( -1.586 -0.638 0.000) 1.710 6.084 ( 1.586 -0.638 0.000) 1.710 6.299 ( -3.056 2.554 0.000) 3.983 6.299 ( 3.056 2.554 0.000) 3.983 6.397 ( -1.900 1.210 0.000) 2.252 6.397 ( 1.900 1.210 0.000) 2.252 6.427 ( -0.849 0.034 0.000) 0.850 6.427 ( 0.849 0.034 0.000) 0.850 6.523 ( -0.517 3.505 0.000) 3.543 6.523 ( 0.517 3.505 0.000) 3.543 6.891 ( -2.697 -0.283 0.000) 2.712 6.891 ( 2.697 -0.283 0.000) 2.712 7.352 ( -5.941 -1.590 0.000) 6.151 7.352 ( 5.941 -1.590 0.000) 6.151 7.397 ( -0.049 2.388 0.000) 2.389 7.397 ( 0.049 2.388 0.000) 2.389 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.000 19.491 0.000) 19.491 0.836 ( 0.000 21.202 0.000) 21.202 1.269 ( 0.000 1.864 0.000) 1.864 1.272 ( 0.000 1.045 0.000) 1.045 1.309 ( 0.000 6.660 0.000) 6.660 1.384 ( 0.000 -5.548 0.000) 5.548 1.425 ( 0.000 24.881 0.000) 24.881 1.521 ( 0.000 -10.250 0.000) 10.250 1.621 ( 0.000 -12.049 0.000) 12.049 1.633 ( 0.000 -3.596 0.000) 3.596 1.749 ( 0.000 11.602 0.000) 11.602 1.752 ( 0.000 5.675 0.000) 5.675 1.822 ( 0.000 -6.180 0.000) 6.180 2.017 ( 0.000 3.683 0.000) 3.683 2.105 ( 0.000 -1.535 0.000) 1.535 2.161 ( 0.000 5.377 0.000) 5.377 2.237 ( 0.000 -2.746 0.000) 2.746 2.295 ( 0.000 1.439 0.000) 1.439 2.343 ( 0.000 0.384 0.000) 0.384 2.352 ( 0.000 -3.697 0.000) 3.697 2.365 ( 0.000 5.141 0.000) 5.141 2.408 ( 0.000 -4.540 0.000) 4.540 2.495 ( 0.000 -3.312 0.000) 3.312 2.504 ( 0.000 15.635 0.000) 15.635 2.550 ( 0.000 6.052 0.000) 6.052 2.656 ( 0.000 -3.443 0.000) 3.443 2.709 ( 0.000 1.418 0.000) 1.418 2.741 ( 0.000 -11.133 0.000) 11.133 2.763 ( 0.000 0.214 0.000) 0.214 2.797 ( 0.000 -1.854 0.000) 1.854 2.797 ( 0.000 4.426 0.000) 4.426 2.802 ( 0.000 5.328 0.000) 5.328 2.903 ( 0.000 0.929 0.000) 0.929 2.914 ( 0.000 -7.295 0.000) 7.295 3.048 ( 0.000 -0.672 0.000) 0.672 3.082 ( 0.000 -2.089 0.000) 2.089 3.128 ( 0.000 -0.303 0.000) 0.303 3.142 ( 0.000 -3.914 0.000) 3.914 3.171 ( 0.000 -2.915 0.000) 2.915 3.171 ( 0.000 -0.318 0.000) 0.318 3.300 ( 0.000 9.677 0.000) 9.677 3.333 ( 0.000 -2.023 0.000) 2.023 3.336 ( 0.000 3.791 0.000) 3.791 3.377 ( 0.000 -3.225 0.000) 3.225 3.396 ( 0.000 -5.621 0.000) 5.621 3.440 ( 0.000 4.277 0.000) 4.277 3.486 ( 0.000 3.687 0.000) 3.687 3.560 ( 0.000 -4.322 0.000) 4.322 3.655 ( 0.000 0.946 0.000) 0.946 3.754 ( 0.000 -7.108 0.000) 7.108 3.797 ( 0.000 -6.429 0.000) 6.429 3.800 ( 0.000 -5.548 0.000) 5.548 3.855 ( 0.000 -1.969 0.000) 1.969 3.871 ( 0.000 -4.847 0.000) 4.847 3.986 ( 0.000 5.723 0.000) 5.723 4.005 ( 0.000 0.518 0.000) 0.518 4.057 ( 0.000 -2.164 0.000) 2.164 4.127 ( 0.000 -1.610 0.000) 1.610 4.270 ( 0.000 -0.242 0.000) 0.242 4.271 ( 0.000 -1.060 0.000) 1.060 4.390 ( 0.000 3.943 0.000) 3.943 4.473 ( 0.000 0.707 0.000) 0.707 4.516 ( 0.000 5.644 0.000) 5.644 4.659 ( 0.000 1.935 0.000) 1.935 4.759 ( 0.000 -4.850 0.000) 4.850 4.764 ( 0.000 -2.719 0.000) 2.719 4.842 ( 0.000 3.246 0.000) 3.246 4.882 ( 0.000 2.565 0.000) 2.565 5.066 ( 0.000 3.125 0.000) 3.125 5.154 ( 0.000 -2.868 0.000) 2.868 5.161 ( 0.000 7.364 0.000) 7.364 5.376 ( 0.000 -3.399 0.000) 3.399 5.415 ( 0.000 1.031 0.000) 1.031 5.468 ( 0.000 1.236 0.000) 1.236 5.611 ( 0.000 -9.330 0.000) 9.330 5.651 ( 0.000 -5.155 0.000) 5.155 5.781 ( 0.000 1.152 0.000) 1.152 5.904 ( 0.000 -5.361 0.000) 5.361 5.912 ( 0.000 0.452 0.000) 0.452 5.964 ( 0.000 -1.913 0.000) 1.913 6.164 ( 0.000 4.216 0.000) 4.216 6.239 ( 0.000 4.884 0.000) 4.884 6.300 ( 0.000 -2.949 0.000) 2.949 6.315 ( 0.000 1.623 0.000) 1.623 6.341 ( 0.000 0.426 0.000) 0.426 6.441 ( 0.000 1.201 0.000) 1.201 6.442 ( 0.000 -0.263 0.000) 0.263 6.486 ( 0.000 -0.305 0.000) 0.305 6.576 ( 0.000 3.397 0.000) 3.397 6.640 ( 0.000 3.938 0.000) 3.938 6.784 ( 0.000 -3.340 0.000) 3.340 6.933 ( 0.000 -10.976 0.000) 10.976 7.213 ( 0.000 10.136 0.000) 10.136 7.434 ( 0.000 -0.272 0.000) 0.272 7.435 ( 0.000 3.688 0.000) 3.688 7.534 ( 0.000 -0.941 0.000) 0.941 ======================= Grid point 11 (8/48) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.690 17.342 0.000) 17.356 0.870 ( 3.023 18.970 0.000) 19.210 1.130 ( -10.749 2.209 0.000) 10.973 1.140 ( -7.216 7.788 0.000) 10.617 1.368 ( -2.379 -8.252 0.000) 8.588 1.392 ( -0.562 -8.185 0.000) 8.204 1.506 ( 6.458 23.543 0.000) 24.412 1.534 ( -0.318 -10.758 0.000) 10.763 1.535 ( -0.590 -8.039 0.000) 8.060 1.664 ( -1.026 13.211 0.000) 13.251 1.723 ( 5.351 -4.498 0.000) 6.990 1.862 ( 3.856 2.438 0.000) 4.562 1.923 ( 8.421 -1.084 0.000) 8.490 2.055 ( 1.388 5.370 0.000) 5.547 2.156 ( -0.669 5.390 0.000) 5.431 2.174 ( 6.557 3.451 0.000) 7.410 2.212 ( -3.142 0.771 0.000) 3.235 2.231 ( -1.017 2.597 0.000) 2.789 2.261 ( -5.508 2.511 0.000) 6.054 2.361 ( 0.056 3.254 0.000) 3.255 2.412 ( 0.306 -5.251 0.000) 5.260 2.451 ( 4.295 -3.365 0.000) 5.456 2.461 ( -3.015 -3.177 0.000) 4.380 2.488 ( -2.700 11.497 0.000) 11.809 2.569 ( -3.392 5.879 0.000) 6.788 2.597 ( -4.946 -5.553 0.000) 7.436 2.655 ( -0.483 2.601 0.000) 2.646 2.669 ( -1.187 1.042 0.000) 1.580 2.721 ( -0.305 -0.722 0.000) 0.783 2.771 ( -0.936 -3.027 0.000) 3.168 2.825 ( -0.233 3.317 0.000) 3.325 2.890 ( 1.534 -5.751 0.000) 5.952 2.923 ( 4.536 -6.372 0.000) 7.822 2.978 ( 3.338 -2.431 0.000) 4.129 2.982 ( -5.530 -2.726 0.000) 6.165 3.041 ( -3.503 -2.185 0.000) 4.129 3.164 ( 2.301 0.228 0.000) 2.312 3.171 ( 3.372 2.488 0.000) 4.191 3.177 ( 1.604 -1.048 0.000) 1.916 3.236 ( 3.063 -3.060 0.000) 4.330 3.281 ( 0.349 8.199 0.000) 8.206 3.291 ( -2.155 -1.645 0.000) 2.711 3.329 ( -3.155 -0.349 0.000) 3.174 3.397 ( 3.731 3.537 0.000) 5.141 3.445 ( 4.590 -4.030 0.000) 6.108 3.465 ( 2.047 0.409 0.000) 2.087 3.518 ( 0.643 2.837 0.000) 2.909 3.591 ( 2.076 -4.155 0.000) 4.645 3.602 ( -4.713 2.201 0.000) 5.201 3.731 ( -6.549 -4.167 0.000) 7.763 3.757 ( -1.038 -8.042 0.000) 8.109 3.782 ( -1.062 -6.509 0.000) 6.595 3.824 ( 0.894 0.005 0.000) 0.894 3.934 ( 5.240 -3.708 0.000) 6.419 3.976 ( -3.054 1.323 0.000) 3.328 4.019 ( 2.574 1.604 0.000) 3.032 4.065 ( 0.528 -2.745 0.000) 2.795 4.126 ( -0.097 -1.856 0.000) 1.858 4.155 ( -5.724 -0.441 0.000) 5.741 4.233 ( -5.447 -3.959 0.000) 6.733 4.459 ( 5.715 4.594 0.000) 7.332 4.506 ( -0.546 5.128 0.000) 5.157 4.512 ( 1.192 1.401 0.000) 1.840 4.694 ( -5.486 -0.817 0.000) 5.547 4.719 ( 5.716 1.776 0.000) 5.986 4.775 ( 1.067 -1.918 0.000) 2.194 4.818 ( -1.039 2.209 0.000) 2.442 4.895 ( -0.843 0.016 0.000) 0.843 5.089 ( 2.303 3.997 0.000) 4.613 5.177 ( 0.314 7.873 0.000) 7.879 5.190 ( 3.316 -2.624 0.000) 4.228 5.343 ( -3.561 -0.214 0.000) 3.567 5.364 ( -1.637 -0.590 0.000) 1.740 5.434 ( -2.912 1.874 0.000) 3.463 5.625 ( 0.868 -7.012 0.000) 7.065 5.654 ( -0.046 -6.416 0.000) 6.416 5.841 ( 3.776 -0.203 0.000) 3.781 5.906 ( -0.438 1.015 0.000) 1.105 5.938 ( 3.411 -5.501 0.000) 6.473 5.983 ( 1.542 -2.278 0.000) 2.751 6.147 ( -1.390 4.861 0.000) 5.055 6.202 ( -3.512 4.972 0.000) 6.087 6.310 ( 0.325 1.695 0.000) 1.726 6.326 ( 2.346 -4.287 0.000) 4.887 6.355 ( 1.303 -0.429 0.000) 1.371 6.410 ( -2.911 1.377 0.000) 3.220 6.437 ( -0.815 -1.711 0.000) 1.896 6.455 ( -2.494 -0.149 0.000) 2.499 6.586 ( 0.907 4.434 0.000) 4.526 6.626 ( -1.024 4.706 0.000) 4.816 6.798 ( 1.427 -3.870 0.000) 4.125 6.897 ( -2.967 -8.083 0.000) 8.610 7.268 ( 4.821 7.012 0.000) 8.510 7.433 ( -0.360 3.278 0.000) 3.298 7.436 ( 0.174 0.277 0.000) 0.327 7.488 ( -4.049 0.596 0.000) 4.092 ======================= Grid point 12 (9/48) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -7.725 10.535 0.000) 13.064 0.853 ( 7.725 10.535 0.000) 13.064 1.017 ( -3.740 12.148 0.000) 12.710 1.017 ( 3.740 12.148 0.000) 12.710 1.349 ( -1.198 -12.017 0.000) 12.076 1.349 ( 1.198 -12.017 0.000) 12.076 1.518 ( -0.117 -6.963 0.000) 6.964 1.518 ( 0.117 -6.963 0.000) 6.964 1.641 ( -3.922 13.347 0.000) 13.912 1.641 ( 3.922 13.347 0.000) 13.912 1.844 ( -5.076 -0.989 0.000) 5.171 1.844 ( 5.076 -0.989 0.000) 5.171 2.067 ( -3.682 3.097 0.000) 4.811 2.067 ( 3.682 3.097 0.000) 4.811 2.146 ( -1.732 5.330 0.000) 5.605 2.146 ( 1.732 5.330 0.000) 5.605 2.196 ( -2.188 6.129 0.000) 6.508 2.196 ( 2.188 6.129 0.000) 6.508 2.342 ( -5.426 6.661 0.000) 8.591 2.342 ( 5.426 6.661 0.000) 8.591 2.411 ( -0.074 -2.029 0.000) 2.030 2.411 ( 0.074 -2.029 0.000) 2.030 2.447 ( -1.874 0.423 0.000) 1.921 2.447 ( 1.874 0.423 0.000) 1.921 2.523 ( -2.455 -3.585 0.000) 4.345 2.523 ( 2.455 -3.585 0.000) 4.345 2.693 ( -2.227 0.980 0.000) 2.433 2.693 ( 2.227 0.980 0.000) 2.433 2.720 ( -3.662 -0.168 0.000) 3.666 2.720 ( 3.662 -0.168 0.000) 3.666 2.868 ( -4.952 -0.155 0.000) 4.955 2.868 ( 4.952 -0.155 0.000) 4.955 2.953 ( -4.200 -4.760 0.000) 6.348 2.953 ( 4.200 -4.760 0.000) 6.348 3.000 ( -1.622 -6.705 0.000) 6.898 3.000 ( 1.622 -6.705 0.000) 6.898 3.181 ( -0.638 2.357 0.000) 2.442 3.181 ( 0.638 2.357 0.000) 2.442 3.242 ( -3.341 1.117 0.000) 3.523 3.242 ( 3.341 1.117 0.000) 3.523 3.266 ( -0.087 -2.929 0.000) 2.930 3.266 ( 0.087 -2.929 0.000) 2.930 3.405 ( -7.516 4.405 0.000) 8.712 3.405 ( 7.516 4.405 0.000) 8.712 3.479 ( -3.174 3.620 0.000) 4.815 3.479 ( 3.174 3.620 0.000) 4.815 3.568 ( -3.032 -2.519 0.000) 3.942 3.568 ( 3.032 -2.519 0.000) 3.942 3.591 ( -2.248 -3.147 0.000) 3.867 3.591 ( 2.248 -3.147 0.000) 3.867 3.761 ( -1.232 -6.798 0.000) 6.909 3.761 ( 1.232 -6.798 0.000) 6.909 3.887 ( -5.007 1.835 0.000) 5.333 3.887 ( 5.007 1.835 0.000) 5.333 4.048 ( -4.122 -4.558 0.000) 6.146 4.048 ( 4.122 -4.558 0.000) 6.146 4.071 ( -2.868 -0.955 0.000) 3.023 4.071 ( 2.868 -0.955 0.000) 3.023 4.138 ( -2.543 -3.223 0.000) 4.106 4.138 ( 2.543 -3.223 0.000) 4.106 4.506 ( -0.450 3.657 0.000) 3.684 4.506 ( 0.450 3.657 0.000) 3.684 4.580 ( -5.840 2.611 0.000) 6.398 4.580 ( 5.840 2.611 0.000) 6.398 4.798 ( -1.163 -0.066 0.000) 1.165 4.798 ( 1.163 -0.066 0.000) 1.165 4.835 ( -4.969 0.578 0.000) 5.003 4.835 ( 4.969 0.578 0.000) 5.003 5.146 ( -2.940 6.093 0.000) 6.766 5.146 ( 2.940 6.093 0.000) 6.766 5.267 ( -4.131 -1.349 0.000) 4.345 5.267 ( 4.131 -1.349 0.000) 4.345 5.377 ( -2.397 1.788 0.000) 2.991 5.377 ( 2.397 1.788 0.000) 2.991 5.643 ( -0.922 -7.237 0.000) 7.295 5.643 ( 0.922 -7.237 0.000) 7.295 5.891 ( -1.417 0.977 0.000) 1.721 5.891 ( 1.417 0.977 0.000) 1.721 5.998 ( -1.162 -4.417 0.000) 4.567 5.998 ( 1.162 -4.417 0.000) 4.567 6.138 ( -1.592 5.613 0.000) 5.834 6.138 ( 1.592 5.613 0.000) 5.834 6.340 ( -2.423 0.293 0.000) 2.441 6.340 ( 2.423 0.293 0.000) 2.441 6.375 ( -0.306 -2.260 0.000) 2.281 6.375 ( 0.306 -2.260 0.000) 2.281 6.418 ( -0.256 -1.073 0.000) 1.103 6.418 ( 0.256 -1.073 0.000) 1.103 6.606 ( -1.030 5.162 0.000) 5.264 6.606 ( 1.030 5.162 0.000) 5.264 6.839 ( -2.682 -5.237 0.000) 5.883 6.839 ( 2.682 -5.237 0.000) 5.883 7.375 ( -5.520 3.564 0.000) 6.571 7.375 ( 5.520 3.564 0.000) 6.571 7.441 ( -0.412 1.570 0.000) 1.624 7.441 ( 0.412 1.570 0.000) 1.624 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 -15.504 0.000) 15.504 1.120 ( 0.000 15.504 0.000) 15.504 1.217 ( 0.000 -17.387 0.000) 17.387 1.217 ( 0.000 17.387 0.000) 17.387 1.313 ( 0.000 -4.133 0.000) 4.133 1.313 ( 0.000 4.133 0.000) 4.133 1.436 ( 0.000 -5.641 0.000) 5.641 1.436 ( 0.000 5.641 0.000) 5.641 1.609 ( 0.000 -2.362 0.000) 2.362 1.609 ( 0.000 2.362 0.000) 2.362 1.841 ( 0.000 -2.127 0.000) 2.127 1.841 ( 0.000 2.127 0.000) 2.127 2.013 ( 0.000 -18.993 0.000) 18.993 2.013 ( 0.000 18.993 0.000) 18.993 2.094 ( 0.000 -2.421 0.000) 2.421 2.094 ( 0.000 2.421 0.000) 2.421 2.292 ( 0.000 -0.040 0.000) 0.040 2.292 ( 0.000 0.040 0.000) 0.040 2.332 ( 0.000 -11.985 0.000) 11.985 2.332 ( 0.000 11.985 0.000) 11.985 2.355 ( 0.000 -0.976 0.000) 0.976 2.355 ( 0.000 0.976 0.000) 0.976 2.498 ( 0.000 -7.247 0.000) 7.247 2.498 ( 0.000 7.247 0.000) 7.247 2.683 ( 0.000 -3.525 0.000) 3.525 2.683 ( 0.000 3.525 0.000) 3.525 2.690 ( 0.000 -6.817 0.000) 6.817 2.690 ( 0.000 6.817 0.000) 6.817 2.746 ( 0.000 -0.896 0.000) 0.896 2.746 ( 0.000 0.896 0.000) 0.896 2.913 ( 0.000 -13.591 0.000) 13.591 2.913 ( 0.000 13.591 0.000) 13.591 2.931 ( 0.000 -6.441 0.000) 6.441 2.931 ( 0.000 6.441 0.000) 6.441 2.934 ( 0.000 -0.056 0.000) 0.056 2.934 ( 0.000 0.056 0.000) 0.056 3.128 ( 0.000 -0.988 0.000) 0.988 3.128 ( 0.000 0.988 0.000) 0.988 3.154 ( 0.000 -2.304 0.000) 2.304 3.154 ( 0.000 2.304 0.000) 2.304 3.315 ( 0.000 -0.679 0.000) 0.679 3.315 ( 0.000 0.679 0.000) 0.679 3.323 ( 0.000 -1.840 0.000) 1.840 3.323 ( 0.000 1.840 0.000) 1.840 3.500 ( 0.000 -6.327 0.000) 6.327 3.500 ( 0.000 6.327 0.000) 6.327 3.589 ( 0.000 -7.892 0.000) 7.892 3.589 ( 0.000 7.892 0.000) 7.892 3.593 ( 0.000 -8.666 0.000) 8.666 3.593 ( 0.000 8.666 0.000) 8.666 3.724 ( 0.000 -1.431 0.000) 1.431 3.724 ( 0.000 1.431 0.000) 1.431 3.824 ( 0.000 -0.178 0.000) 0.178 3.824 ( 0.000 0.178 0.000) 0.178 4.025 ( 0.000 -1.323 0.000) 1.323 4.025 ( 0.000 1.323 0.000) 1.323 4.078 ( 0.000 -3.655 0.000) 3.655 4.078 ( 0.000 3.655 0.000) 3.655 4.262 ( 0.000 -0.165 0.000) 0.165 4.262 ( 0.000 0.165 0.000) 0.165 4.457 ( 0.000 -2.432 0.000) 2.432 4.457 ( 0.000 2.432 0.000) 2.432 4.638 ( 0.000 -6.877 0.000) 6.877 4.638 ( 0.000 6.877 0.000) 6.877 4.707 ( 0.000 -2.966 0.000) 2.966 4.707 ( 0.000 2.966 0.000) 2.966 4.887 ( 0.000 -1.524 0.000) 1.524 4.887 ( 0.000 1.524 0.000) 1.524 5.111 ( 0.000 -1.894 0.000) 1.894 5.111 ( 0.000 1.894 0.000) 1.894 5.327 ( 0.000 -5.487 0.000) 5.487 5.327 ( 0.000 5.487 0.000) 5.487 5.441 ( 0.000 -5.097 0.000) 5.097 5.441 ( 0.000 5.097 0.000) 5.097 5.542 ( 0.000 -5.671 0.000) 5.671 5.542 ( 0.000 5.671 0.000) 5.671 5.822 ( 0.000 -3.187 0.000) 3.187 5.822 ( 0.000 3.187 0.000) 3.187 5.929 ( 0.000 -1.451 0.000) 1.451 5.929 ( 0.000 1.451 0.000) 1.451 6.237 ( 0.000 -3.505 0.000) 3.505 6.237 ( 0.000 3.505 0.000) 3.505 6.302 ( 0.000 -2.001 0.000) 2.001 6.302 ( 0.000 2.001 0.000) 2.001 6.394 ( 0.000 -3.670 0.000) 3.670 6.394 ( 0.000 3.670 0.000) 3.670 6.467 ( 0.000 -1.385 0.000) 1.385 6.467 ( 0.000 1.385 0.000) 1.385 6.714 ( 0.000 -3.814 0.000) 3.814 6.714 ( 0.000 3.814 0.000) 3.814 6.719 ( 0.000 -10.442 0.000) 10.442 6.719 ( 0.000 10.442 0.000) 10.442 7.376 ( 0.000 -6.013 0.000) 6.013 7.376 ( 0.000 6.013 0.000) 6.013 7.499 ( 0.000 -2.716 0.000) 2.716 7.499 ( 0.000 2.716 0.000) 2.716 ======================= Grid point 17 (11/48) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -2.600 -15.549 0.000) 15.765 1.080 ( -2.600 15.549 0.000) 15.765 1.167 ( -4.975 -5.834 0.000) 7.667 1.167 ( -4.975 5.834 0.000) 7.667 1.289 ( -0.929 -8.962 0.000) 9.010 1.289 ( -0.929 8.962 0.000) 9.010 1.367 ( -4.491 -8.641 0.000) 9.739 1.367 ( -4.491 8.641 0.000) 9.739 1.701 ( 6.684 -0.161 0.000) 6.686 1.701 ( 6.684 0.161 0.000) 6.686 1.843 ( -0.052 -5.148 0.000) 5.149 1.843 ( -0.052 5.148 0.000) 5.149 2.080 ( 5.102 -13.308 0.000) 14.253 2.080 ( 5.102 13.308 0.000) 14.253 2.146 ( 3.759 -4.078 0.000) 5.547 2.146 ( 3.759 4.078 0.000) 5.547 2.282 ( -1.248 -2.622 0.000) 2.904 2.282 ( -1.248 2.622 0.000) 2.904 2.355 ( 1.665 -11.163 0.000) 11.286 2.355 ( 1.665 11.163 0.000) 11.286 2.381 ( 3.016 -3.702 0.000) 4.775 2.381 ( 3.016 3.702 0.000) 4.775 2.447 ( -4.318 -5.466 0.000) 6.966 2.447 ( -4.318 5.466 0.000) 6.966 2.638 ( -2.302 -6.170 0.000) 6.586 2.638 ( -2.302 6.170 0.000) 6.586 2.646 ( -3.322 -2.537 0.000) 4.180 2.646 ( -3.322 2.537 0.000) 4.180 2.769 ( 2.555 -5.187 0.000) 5.782 2.769 ( 2.555 5.187 0.000) 5.782 2.881 ( -3.333 -12.427 0.000) 12.866 2.881 ( -3.333 12.427 0.000) 12.866 2.915 ( -1.837 -1.619 0.000) 2.448 2.915 ( -1.837 1.619 0.000) 2.448 2.923 ( -1.885 -5.474 0.000) 5.789 2.923 ( -1.885 5.474 0.000) 5.789 3.156 ( 1.938 -0.975 0.000) 2.170 3.156 ( 1.938 0.975 0.000) 2.170 3.192 ( 1.806 -0.863 0.000) 2.002 3.192 ( 1.806 0.863 0.000) 2.002 3.332 ( 1.912 -6.057 0.000) 6.351 3.332 ( 1.912 6.057 0.000) 6.351 3.346 ( 4.195 -3.881 0.000) 5.715 3.346 ( 4.195 3.881 0.000) 5.715 3.500 ( -1.140 -9.032 0.000) 9.103 3.500 ( -1.140 9.032 0.000) 9.103 3.589 ( -0.604 -7.435 0.000) 7.459 3.589 ( -0.604 7.435 0.000) 7.459 3.598 ( 1.206 -5.681 0.000) 5.807 3.598 ( 1.206 5.681 0.000) 5.807 3.678 ( -4.293 -2.261 0.000) 4.852 3.678 ( -4.293 2.261 0.000) 4.852 3.853 ( 3.347 -3.343 0.000) 4.731 3.853 ( 3.347 3.343 0.000) 4.731 4.016 ( -1.192 -2.456 0.000) 2.730 4.016 ( -1.192 2.456 0.000) 2.730 4.079 ( 0.148 -3.116 0.000) 3.120 4.079 ( 0.148 3.116 0.000) 3.120 4.171 ( -6.246 -2.136 0.000) 6.601 4.171 ( -6.246 2.136 0.000) 6.601 4.518 ( 3.619 -1.210 0.000) 3.816 4.518 ( 3.619 1.210 0.000) 3.816 4.614 ( -2.048 -5.760 0.000) 6.113 4.614 ( -2.048 5.760 0.000) 6.113 4.744 ( 3.434 -1.207 0.000) 3.640 4.744 ( 3.434 1.207 0.000) 3.640 4.870 ( -1.767 -2.290 0.000) 2.893 4.870 ( -1.767 2.290 0.000) 2.893 5.147 ( 3.414 -2.176 0.000) 4.048 5.147 ( 3.414 2.176 0.000) 4.048 5.296 ( -2.614 -3.125 0.000) 4.074 5.296 ( -2.614 3.125 0.000) 4.074 5.463 ( 1.447 -8.890 0.000) 9.007 5.463 ( 1.447 8.890 0.000) 9.007 5.524 ( -1.610 -6.669 0.000) 6.861 5.524 ( -1.610 6.669 0.000) 6.861 5.862 ( 3.517 -2.460 0.000) 4.292 5.862 ( 3.517 2.460 0.000) 4.292 5.936 ( 0.410 -2.169 0.000) 2.207 5.936 ( 0.410 2.169 0.000) 2.207 6.238 ( 0.188 -4.691 0.000) 4.694 6.238 ( 0.188 4.691 0.000) 4.694 6.290 ( -1.404 -3.574 0.000) 3.840 6.290 ( -1.404 3.574 0.000) 3.840 6.382 ( -0.624 -2.937 0.000) 3.002 6.382 ( -0.624 2.937 0.000) 3.002 6.438 ( -2.530 -1.386 0.000) 2.885 6.438 ( -2.530 1.386 0.000) 2.885 6.715 ( 0.140 -4.589 0.000) 4.591 6.715 ( 0.140 4.589 0.000) 4.591 6.721 ( 0.087 -9.008 0.000) 9.009 6.721 ( 0.087 9.008 0.000) 9.009 7.394 ( 1.751 -4.814 0.000) 5.122 7.394 ( 1.751 4.814 0.000) 5.122 7.481 ( -1.725 -1.484 0.000) 2.276 7.481 ( -1.725 1.484 0.000) 2.276 ======================= Grid point 19 (12/48) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -2.780 -11.670 0.000) 11.997 1.076 ( 2.780 -11.670 0.000) 11.997 1.076 ( -2.780 11.670 0.000) 11.997 1.076 ( 2.780 11.670 0.000) 11.997 1.300 ( -2.064 -12.311 0.000) 12.483 1.300 ( 2.064 -12.311 0.000) 12.483 1.300 ( -2.064 12.311 0.000) 12.483 1.300 ( 2.064 12.311 0.000) 12.483 1.812 ( -3.782 -3.525 0.000) 5.170 1.812 ( 3.782 -3.525 0.000) 5.170 1.812 ( -3.782 3.525 0.000) 5.170 1.812 ( 3.782 3.525 0.000) 5.170 2.157 ( -2.427 -4.747 0.000) 5.331 2.157 ( 2.427 -4.747 0.000) 5.331 2.157 ( -2.427 4.747 0.000) 5.331 2.157 ( 2.427 4.747 0.000) 5.331 2.318 ( -4.477 -5.010 0.000) 6.719 2.318 ( 4.477 -5.010 0.000) 6.719 2.318 ( -4.477 5.010 0.000) 6.719 2.318 ( 4.477 5.010 0.000) 6.719 2.418 ( -0.164 -1.222 0.000) 1.233 2.418 ( 0.164 -1.222 0.000) 1.233 2.418 ( -0.164 1.222 0.000) 1.233 2.418 ( 0.164 1.222 0.000) 1.233 2.615 ( -0.322 -10.436 0.000) 10.441 2.615 ( 0.322 -10.436 0.000) 10.441 2.615 ( -0.322 10.436 0.000) 10.441 2.615 ( 0.322 10.436 0.000) 10.441 2.827 ( -2.489 -8.374 0.000) 8.736 2.827 ( 2.489 -8.374 0.000) 8.736 2.827 ( -2.489 8.374 0.000) 8.736 2.827 ( 2.489 8.374 0.000) 8.736 2.879 ( -0.358 -2.948 0.000) 2.970 2.879 ( 0.358 -2.948 0.000) 2.970 2.879 ( -0.358 2.948 0.000) 2.970 2.879 ( 0.358 2.948 0.000) 2.970 3.188 ( -1.350 -0.900 0.000) 1.623 3.188 ( 1.350 -0.900 0.000) 1.623 3.188 ( -1.350 0.900 0.000) 1.623 3.188 ( 1.350 0.900 0.000) 1.623 3.396 ( -2.825 -7.842 0.000) 8.335 3.396 ( 2.825 -7.842 0.000) 8.335 3.396 ( -2.825 7.842 0.000) 8.335 3.396 ( 2.825 7.842 0.000) 8.335 3.522 ( -5.853 -2.741 0.000) 6.463 3.522 ( -5.853 2.741 0.000) 6.463 3.522 ( 5.853 -2.741 0.000) 6.463 3.522 ( 5.853 2.741 0.000) 6.463 3.619 ( -0.968 -6.560 0.000) 6.631 3.619 ( 0.968 -6.560 0.000) 6.631 3.619 ( -0.968 6.560 0.000) 6.631 3.619 ( 0.968 6.560 0.000) 6.631 3.950 ( -5.459 -4.578 0.000) 7.124 3.950 ( 5.459 -4.578 0.000) 7.124 3.950 ( -5.459 4.578 0.000) 7.124 3.950 ( 5.459 4.578 0.000) 7.124 4.090 ( -1.577 -1.889 0.000) 2.461 4.090 ( 1.577 -1.889 0.000) 2.461 4.090 ( -1.577 1.889 0.000) 2.461 4.090 ( 1.577 1.889 0.000) 2.461 4.572 ( -2.208 -2.789 0.000) 3.558 4.572 ( 2.208 -2.789 0.000) 3.558 4.572 ( -2.208 2.789 0.000) 3.558 4.572 ( 2.208 2.789 0.000) 3.558 4.818 ( -3.504 -1.722 0.000) 3.905 4.818 ( -3.504 1.722 0.000) 3.905 4.818 ( 3.504 -1.722 0.000) 3.905 4.818 ( 3.504 1.722 0.000) 3.905 5.228 ( -4.238 -2.596 0.000) 4.970 5.228 ( 4.238 -2.596 0.000) 4.970 5.228 ( -4.238 2.596 0.000) 4.970 5.228 ( 4.238 2.596 0.000) 4.970 5.491 ( -1.587 -8.375 0.000) 8.524 5.491 ( 1.587 -8.375 0.000) 8.524 5.491 ( -1.587 8.375 0.000) 8.524 5.491 ( 1.587 8.375 0.000) 8.524 5.925 ( -2.058 -2.788 0.000) 3.466 5.925 ( 2.058 -2.788 0.000) 3.466 5.925 ( -2.058 2.788 0.000) 3.466 5.925 ( 2.058 2.788 0.000) 3.466 6.254 ( -1.644 -6.202 0.000) 6.416 6.254 ( 1.644 -6.202 0.000) 6.416 6.254 ( -1.644 6.202 0.000) 6.416 6.254 ( 1.644 6.202 0.000) 6.416 6.391 ( -1.693 -1.632 0.000) 2.352 6.391 ( 1.693 -1.632 0.000) 2.352 6.391 ( -1.693 1.632 0.000) 2.352 6.391 ( 1.693 1.632 0.000) 2.352 6.719 ( -0.230 -6.481 0.000) 6.485 6.719 ( 0.230 -6.481 0.000) 6.485 6.719 ( -0.230 6.481 0.000) 6.485 6.719 ( 0.230 6.481 0.000) 6.485 7.438 ( -2.466 -2.024 0.000) 3.190 7.438 ( 2.466 -2.024 0.000) 3.190 7.438 ( -2.466 2.024 0.000) 3.190 7.438 ( 2.466 2.024 0.000) 3.190 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 0.000 15.809) 15.809 0.450 ( 0.000 0.000 20.916) 20.916 0.650 ( 0.000 0.000 29.843) 29.843 1.213 ( 0.000 0.000 -4.671) 4.671 1.224 ( 0.000 0.000 4.242) 4.242 1.226 ( 0.000 0.000 1.391) 1.391 1.315 ( 0.000 0.000 4.355) 4.355 1.622 ( 0.000 0.000 -0.343) 0.343 1.624 ( 0.000 0.000 -3.646) 3.646 1.626 ( 0.000 0.000 1.154) 1.154 1.781 ( 0.000 0.000 2.018) 2.018 1.900 ( 0.000 0.000 2.727) 2.727 1.953 ( 0.000 0.000 -4.688) 4.688 1.954 ( 0.000 0.000 -1.697) 1.697 2.109 ( 0.000 0.000 -6.439) 6.439 2.125 ( 0.000 0.000 2.862) 2.862 2.188 ( 0.000 0.000 3.634) 3.634 2.214 ( 0.000 0.000 -3.636) 3.636 2.261 ( 0.000 0.000 1.444) 1.444 2.294 ( 0.000 0.000 2.475) 2.475 2.329 ( 0.000 0.000 -0.052) 0.052 2.337 ( 0.000 0.000 -4.443) 4.443 2.508 ( 0.000 0.000 1.984) 1.984 2.534 ( 0.000 0.000 5.231) 5.231 2.632 ( 0.000 0.000 -7.803) 7.803 2.666 ( 0.000 0.000 -1.214) 1.214 2.682 ( 0.000 0.000 0.854) 0.854 2.697 ( 0.000 0.000 -7.674) 7.674 2.721 ( 0.000 0.000 -2.676) 2.676 2.729 ( 0.000 0.000 -1.194) 1.194 2.735 ( 0.000 0.000 -1.883) 1.883 2.762 ( 0.000 0.000 -2.960) 2.960 2.909 ( 0.000 0.000 -1.510) 1.510 2.919 ( 0.000 0.000 2.260) 2.260 3.004 ( 0.000 0.000 -6.351) 6.351 3.026 ( 0.000 0.000 -3.887) 3.887 3.097 ( 0.000 0.000 3.642) 3.642 3.124 ( 0.000 0.000 0.789) 0.789 3.196 ( 0.000 0.000 -8.133) 8.133 3.287 ( 0.000 0.000 -6.121) 6.121 3.309 ( 0.000 0.000 5.426) 5.426 3.319 ( 0.000 0.000 1.679) 1.679 3.402 ( 0.000 0.000 1.520) 1.520 3.491 ( 0.000 0.000 3.670) 3.670 3.494 ( 0.000 0.000 3.607) 3.607 3.529 ( 0.000 0.000 9.058) 9.058 3.606 ( 0.000 0.000 -5.600) 5.600 3.636 ( 0.000 0.000 0.900) 0.900 3.723 ( 0.000 0.000 -7.674) 7.674 3.774 ( 0.000 0.000 -0.106) 0.106 3.780 ( 0.000 0.000 4.162) 4.162 3.816 ( 0.000 0.000 -0.902) 0.902 3.948 ( 0.000 0.000 -1.499) 1.499 3.949 ( 0.000 0.000 3.473) 3.473 3.951 ( 0.000 0.000 -2.711) 2.711 4.058 ( 0.000 0.000 1.440) 1.440 4.086 ( 0.000 0.000 -1.301) 1.301 4.186 ( 0.000 0.000 0.329) 0.329 4.251 ( 0.000 0.000 -1.669) 1.669 4.315 ( 0.000 0.000 -2.360) 2.360 4.343 ( 0.000 0.000 -1.545) 1.545 4.344 ( 0.000 0.000 -2.890) 2.890 4.350 ( 0.000 0.000 1.385) 1.385 4.381 ( 0.000 0.000 -1.099) 1.099 4.731 ( 0.000 0.000 -0.391) 0.391 4.822 ( 0.000 0.000 -2.276) 2.276 4.842 ( 0.000 0.000 1.680) 1.680 4.844 ( 0.000 0.000 0.054) 0.054 4.999 ( 0.000 0.000 3.992) 3.992 5.014 ( 0.000 0.000 2.892) 2.892 5.245 ( 0.000 0.000 -0.959) 0.959 5.340 ( 0.000 0.000 1.832) 1.832 5.412 ( 0.000 0.000 -8.322) 8.322 5.535 ( 0.000 0.000 -2.351) 2.351 5.775 ( 0.000 0.000 0.212) 0.212 5.801 ( 0.000 0.000 2.081) 2.081 5.875 ( 0.000 0.000 -0.923) 0.923 5.931 ( 0.000 0.000 0.007) 0.007 5.944 ( 0.000 0.000 -0.180) 0.180 5.959 ( 0.000 0.000 -0.052) 0.052 5.977 ( 0.000 0.000 -0.260) 0.260 6.058 ( 0.000 0.000 -0.883) 0.883 6.149 ( 0.000 0.000 3.343) 3.343 6.334 ( 0.000 0.000 -0.365) 0.365 6.349 ( 0.000 0.000 -1.215) 1.215 6.390 ( 0.000 0.000 0.864) 0.864 6.396 ( 0.000 0.000 -1.271) 1.271 6.465 ( 0.000 0.000 3.722) 3.722 6.496 ( 0.000 0.000 2.292) 2.292 6.782 ( 0.000 0.000 13.864) 13.864 6.869 ( 0.000 0.000 1.017) 1.017 6.987 ( 0.000 0.000 0.226) 0.226 7.099 ( 0.000 0.000 -5.526) 5.526 7.355 ( 0.000 0.000 0.608) 0.608 7.359 ( 0.000 0.000 -0.383) 0.383 7.647 ( 0.000 0.000 -3.740) 3.740 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 12.601 0.000 11.537) 17.084 0.591 ( 12.374 0.000 15.097) 19.520 0.779 ( 11.792 0.000 21.330) 24.372 1.039 ( -10.471 0.000 6.660) 12.409 1.115 ( -10.270 0.000 3.783) 10.945 1.224 ( -1.049 0.000 -1.301) 1.671 1.491 ( 10.475 0.000 1.524) 10.585 1.627 ( 0.974 0.000 -2.862) 3.023 1.640 ( 0.390 0.000 1.522) 1.571 1.665 ( 1.866 0.000 -2.602) 3.202 1.767 ( 0.541 0.000 1.172) 1.290 1.914 ( -3.617 0.000 -5.870) 6.895 1.921 ( -2.429 0.000 -2.005) 3.150 1.933 ( 1.941 0.000 2.903) 3.492 2.003 ( -7.088 0.000 -6.676) 9.737 2.089 ( -3.138 0.000 5.779) 6.576 2.199 ( -1.882 0.000 -0.038) 1.882 2.227 ( 1.920 0.000 1.364) 2.355 2.242 ( -0.280 0.000 -1.311) 1.341 2.266 ( 0.011 0.000 1.571) 1.571 2.306 ( -1.452 0.000 -3.408) 3.705 2.398 ( 4.149 0.000 0.670) 4.203 2.407 ( -6.546 0.000 1.512) 6.719 2.541 ( -5.954 0.000 -1.230) 6.079 2.572 ( 3.764 0.000 -1.433) 4.027 2.642 ( -2.168 0.000 -0.913) 2.352 2.669 ( -2.033 0.000 -4.810) 5.222 2.681 ( -3.210 0.000 -1.386) 3.497 2.740 ( 1.465 0.000 -0.130) 1.471 2.803 ( 6.618 0.000 -1.198) 6.725 2.825 ( 4.061 0.000 -1.448) 4.311 2.840 ( 2.097 0.000 -0.620) 2.186 2.880 ( 1.043 0.000 -4.462) 4.582 2.938 ( 1.242 0.000 -3.497) 3.711 3.038 ( 0.625 0.000 -4.948) 4.987 3.039 ( 2.802 0.000 -4.220) 5.065 3.052 ( -0.844 0.000 -1.212) 1.476 3.151 ( 0.644 0.000 -0.979) 1.172 3.219 ( -4.648 0.000 -4.547) 6.503 3.230 ( 2.002 0.000 1.876) 2.744 3.292 ( -3.280 0.000 1.246) 3.509 3.349 ( -4.348 0.000 2.589) 5.061 3.391 ( 5.130 0.000 3.424) 6.168 3.400 ( -2.780 0.000 0.580) 2.840 3.490 ( -0.439 0.000 3.606) 3.632 3.518 ( -0.535 0.000 8.380) 8.397 3.584 ( 0.317 0.000 0.990) 1.039 3.641 ( 2.688 0.000 -3.960) 4.786 3.710 ( -6.359 0.000 -1.994) 6.664 3.777 ( 0.702 0.000 0.347) 0.783 3.778 ( 2.196 0.000 -0.124) 2.200 3.841 ( 0.773 0.000 1.869) 2.022 3.890 ( -3.942 0.000 1.091) 4.090 3.945 ( -2.264 0.000 0.357) 2.292 4.063 ( 1.363 0.000 -0.801) 1.582 4.103 ( 0.610 0.000 -0.665) 0.903 4.116 ( 10.548 0.000 -8.984) 13.855 4.164 ( 0.421 0.000 -1.479) 1.538 4.256 ( 0.689 0.000 -1.600) 1.742 4.277 ( -2.966 0.000 -3.718) 4.756 4.315 ( -1.760 0.000 -1.108) 2.080 4.368 ( 0.715 0.000 -0.291) 0.772 4.376 ( -1.029 0.000 -4.124) 4.251 4.381 ( -0.075 0.000 -0.888) 0.891 4.680 ( 0.553 0.000 1.196) 1.318 4.792 ( -1.775 0.000 0.986) 2.030 4.859 ( 1.935 0.000 3.230) 3.766 4.933 ( 1.645 0.000 2.240) 2.780 5.003 ( 0.345 0.000 3.819) 3.834 5.013 ( -0.086 0.000 3.045) 3.046 5.168 ( -1.575 0.000 -2.615) 3.053 5.294 ( -4.047 0.000 -3.355) 5.257 5.441 ( 1.758 0.000 -1.658) 2.416 5.523 ( -1.776 0.000 -0.155) 1.783 5.831 ( 4.541 0.000 -0.567) 4.577 5.842 ( 3.838 0.000 1.545) 4.138 5.932 ( 0.130 0.000 0.000) 0.130 5.941 ( -0.260 0.000 -0.106) 0.281 5.963 ( 0.320 0.000 -0.126) 0.344 5.975 ( -0.186 0.000 -0.246) 0.308 6.026 ( 2.195 0.000 -4.652) 5.144 6.051 ( 0.520 0.000 -0.092) 0.528 6.178 ( 5.220 0.000 -0.211) 5.225 6.327 ( -4.111 0.000 0.592) 4.153 6.343 ( 0.831 0.000 -0.502) 0.971 6.360 ( 1.105 0.000 -1.860) 2.163 6.386 ( -0.898 0.000 -1.143) 1.453 6.480 ( -1.487 0.000 3.151) 3.484 6.482 ( 1.777 0.000 4.261) 4.617 6.687 ( -7.054 0.000 8.265) 10.866 6.885 ( 0.802 0.000 2.210) 2.351 6.942 ( -2.652 0.000 0.589) 2.716 7.197 ( 7.013 0.000 -3.087) 7.662 7.352 ( -0.992 0.000 -1.212) 1.566 7.370 ( 1.811 0.000 1.119) 2.129 7.562 ( -6.315 0.000 0.742) 6.358 ======================= Grid point 37 (15/48) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -11.810 0.000 11.013) 16.148 0.763 ( 11.810 0.000 11.013) 16.148 0.865 ( -14.272 0.000 8.426) 16.573 0.865 ( 14.272 0.000 8.426) 16.573 1.098 ( -11.868 0.000 6.439) 13.502 1.098 ( 11.868 0.000 6.439) 13.502 1.634 ( -2.422 0.000 1.350) 2.773 1.634 ( 2.422 0.000 1.350) 2.773 1.655 ( -1.701 0.000 -2.670) 3.166 1.655 ( 1.701 0.000 -2.670) 3.166 1.837 ( -5.026 0.000 -1.916) 5.379 1.837 ( 5.026 0.000 -1.916) 5.379 1.890 ( -3.403 0.000 -8.459) 9.118 1.890 ( 3.403 0.000 -8.459) 9.118 2.005 ( -4.594 0.000 5.004) 6.793 2.005 ( 4.594 0.000 5.004) 6.793 2.198 ( -2.849 0.000 3.328) 4.380 2.198 ( 2.849 0.000 3.328) 4.380 2.261 ( -1.409 0.000 1.574) 2.112 2.261 ( 1.409 0.000 1.574) 2.112 2.322 ( -2.236 0.000 -3.646) 4.277 2.322 ( 2.236 0.000 -3.646) 4.277 2.466 ( -2.744 0.000 0.622) 2.814 2.466 ( 2.744 0.000 0.622) 2.814 2.625 ( -1.351 0.000 -1.799) 2.250 2.625 ( 1.351 0.000 -1.799) 2.250 2.629 ( -2.179 0.000 -3.796) 4.377 2.629 ( 2.179 0.000 -3.796) 4.377 2.790 ( -3.280 0.000 1.235) 3.505 2.790 ( 3.280 0.000 1.235) 3.505 2.872 ( -1.488 0.000 0.796) 1.688 2.872 ( 1.488 0.000 0.796) 1.688 2.941 ( -1.476 0.000 -6.004) 6.183 2.941 ( 1.476 0.000 -6.004) 6.183 3.039 ( -2.282 0.000 -5.248) 5.722 3.039 ( 2.282 0.000 -5.248) 5.722 3.117 ( -5.115 0.000 -4.467) 6.791 3.117 ( 5.115 0.000 -4.467) 6.791 3.208 ( -5.175 0.000 0.977) 5.267 3.208 ( 5.175 0.000 0.977) 5.267 3.262 ( -1.938 0.000 1.738) 2.604 3.262 ( 1.938 0.000 1.738) 2.604 3.454 ( -3.995 0.000 0.812) 4.077 3.454 ( 3.995 0.000 0.812) 4.077 3.480 ( -3.565 0.000 5.360) 6.437 3.480 ( 3.565 0.000 5.360) 6.437 3.605 ( -2.698 0.000 -0.549) 2.753 3.605 ( 2.698 0.000 -0.549) 2.753 3.729 ( -5.686 0.000 -0.577) 5.715 3.729 ( 5.686 0.000 -0.577) 5.715 3.824 ( -2.118 0.000 2.435) 3.228 3.824 ( 2.118 0.000 2.435) 3.228 3.882 ( -3.214 0.000 0.841) 3.322 3.882 ( 3.214 0.000 0.841) 3.322 4.095 ( -1.325 0.000 -1.321) 1.871 4.095 ( 1.325 0.000 -1.321) 1.871 4.206 ( -3.399 0.000 -2.884) 4.457 4.206 ( 3.399 0.000 -2.884) 4.457 4.281 ( -1.652 0.000 -1.240) 2.066 4.281 ( 1.652 0.000 -1.240) 2.066 4.293 ( -6.716 0.000 -8.437) 10.783 4.293 ( 6.716 0.000 -8.437) 10.783 4.377 ( -0.311 0.000 -0.457) 0.553 4.377 ( 0.311 0.000 -0.457) 0.553 4.738 ( -3.607 0.000 1.547) 3.925 4.738 ( 3.607 0.000 1.547) 3.925 4.908 ( -2.709 0.000 5.116) 5.789 4.908 ( 2.709 0.000 5.116) 5.789 5.010 ( -0.300 0.000 3.422) 3.436 5.010 ( 0.300 0.000 3.422) 3.436 5.207 ( -4.109 0.000 -5.611) 6.954 5.207 ( 4.109 0.000 -5.611) 6.954 5.481 ( -2.249 0.000 0.881) 2.416 5.481 ( 2.249 0.000 0.881) 2.416 5.898 ( -0.462 0.000 0.296) 0.549 5.898 ( 0.462 0.000 0.296) 0.549 5.935 ( -0.236 0.000 -0.032) 0.238 5.935 ( 0.236 0.000 -0.032) 0.238 5.970 ( -0.318 0.000 -0.203) 0.377 5.970 ( 0.318 0.000 -0.203) 0.377 6.020 ( -1.541 0.000 -0.308) 1.572 6.020 ( 1.541 0.000 -0.308) 1.572 6.264 ( -2.441 0.000 -0.659) 2.528 6.264 ( 2.441 0.000 -0.659) 2.528 6.364 ( -1.225 0.000 -0.827) 1.478 6.364 ( 1.225 0.000 -0.827) 1.478 6.426 ( -4.109 0.000 1.044) 4.240 6.426 ( 4.109 0.000 1.044) 4.240 6.553 ( -5.707 0.000 3.772) 6.841 6.553 ( 5.707 0.000 3.772) 6.841 6.904 ( -1.286 0.000 1.705) 2.135 6.904 ( 1.286 0.000 1.705) 2.135 7.310 ( -3.727 0.000 -2.270) 4.364 7.310 ( 3.727 0.000 -2.270) 4.364 7.440 ( -5.439 0.000 1.867) 5.750 7.440 ( 5.439 0.000 1.867) 5.750 ======================= Grid point 40 (16/48) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 14.613 9.889) 17.645 0.516 ( 0.000 12.139 12.995) 17.782 1.016 ( 0.000 27.393 18.988) 33.331 1.224 ( 0.000 1.172 -3.703) 3.884 1.248 ( 0.000 2.692 3.629) 4.518 1.325 ( 0.000 1.101 4.226) 4.367 1.397 ( 0.000 13.535 1.834) 13.659 1.531 ( 0.000 -3.658 -0.690) 3.722 1.658 ( 0.000 -1.190 -1.206) 1.694 1.662 ( 0.000 3.494 -0.255) 3.503 1.758 ( 0.000 -2.594 3.472) 4.334 1.835 ( 0.000 -9.211 -3.347) 9.801 1.912 ( 0.000 -0.625 2.130) 2.220 1.995 ( 0.000 1.762 0.324) 1.791 2.095 ( 0.000 -2.134 -5.988) 6.357 2.130 ( 0.000 -2.321 -1.245) 2.633 2.212 ( 0.000 2.316 0.975) 2.513 2.219 ( 0.000 5.825 -0.032) 5.825 2.237 ( 0.000 1.327 -0.151) 1.336 2.277 ( 0.000 -0.185 -0.281) 0.336 2.348 ( 0.000 0.660 0.498) 0.827 2.380 ( 0.000 4.449 1.170) 4.600 2.437 ( 0.000 -5.708 -1.270) 5.847 2.550 ( 0.000 -4.992 -7.018) 8.612 2.565 ( 0.000 3.371 -0.812) 3.468 2.606 ( 0.000 -5.884 0.408) 5.898 2.689 ( 0.000 -2.015 -4.076) 4.547 2.707 ( 0.000 -2.490 -2.836) 3.774 2.724 ( 0.000 2.462 -1.540) 2.904 2.732 ( 0.000 0.544 -0.360) 0.653 2.753 ( 0.000 0.758 -2.053) 2.189 2.816 ( 0.000 4.536 1.365) 4.737 2.961 ( 0.000 6.027 -2.633) 6.577 2.976 ( 0.000 4.275 -3.847) 5.751 2.984 ( 0.000 -1.369 -2.405) 2.768 3.089 ( 0.000 4.844 -3.289) 5.855 3.103 ( 0.000 -5.180 -0.140) 5.182 3.140 ( 0.000 -1.658 1.600) 2.304 3.180 ( 0.000 4.254 0.304) 4.265 3.223 ( 0.000 0.893 -2.884) 3.019 3.315 ( 0.000 1.540 5.486) 5.698 3.339 ( 0.000 -10.094 2.232) 10.338 3.366 ( 0.000 -1.075 2.011) 2.281 3.434 ( 0.000 -2.938 2.960) 4.170 3.453 ( 0.000 -3.074 5.122) 5.974 3.484 ( 0.000 2.188 -1.649) 2.740 3.515 ( 0.000 -2.198 5.342) 5.777 3.675 ( 0.000 -3.905 4.187) 5.725 3.687 ( 0.000 -4.122 -4.454) 6.069 3.754 ( 0.000 6.453 -3.555) 7.368 3.768 ( 0.000 -3.560 -1.402) 3.826 3.890 ( 0.000 1.301 -0.977) 1.627 3.902 ( 0.000 -3.139 -2.728) 4.159 3.956 ( 0.000 -3.488 -0.958) 3.617 3.956 ( 0.000 -0.175 3.746) 3.750 4.024 ( 0.000 -2.053 1.320) 2.440 4.091 ( 0.000 -0.042 -0.261) 0.264 4.149 ( 0.000 -1.622 -0.296) 1.649 4.270 ( 0.000 -1.022 0.112) 1.028 4.282 ( 0.000 -1.234 -1.598) 2.019 4.311 ( 0.000 3.089 -1.356) 3.374 4.387 ( 0.000 2.940 -2.794) 4.055 4.453 ( 0.000 4.820 -0.016) 4.820 4.531 ( 0.000 8.476 -5.997) 10.383 4.748 ( 0.000 1.776 -2.698) 3.230 4.801 ( 0.000 -1.162 0.531) 1.277 4.811 ( 0.000 -2.670 -0.373) 2.695 4.832 ( 0.000 -0.728 1.518) 1.683 5.045 ( 0.000 3.422 3.325) 4.771 5.077 ( 0.000 2.679 -5.002) 5.674 5.133 ( 0.000 -4.965 0.115) 4.966 5.338 ( 0.000 0.759 -0.203) 0.785 5.381 ( 0.000 -3.224 -6.987) 7.695 5.471 ( 0.000 -4.289 -2.382) 4.907 5.722 ( 0.000 -3.998 -0.714) 4.061 5.757 ( 0.000 -7.295 -0.768) 7.335 5.792 ( 0.000 0.098 1.680) 1.683 5.899 ( 0.000 -1.875 -0.302) 1.899 5.998 ( 0.000 1.016 0.581) 1.170 6.041 ( 0.000 4.220 -1.901) 4.628 6.096 ( 0.000 -4.267 5.357) 6.849 6.136 ( 0.000 8.042 -5.202) 9.578 6.160 ( 0.000 7.447 1.090) 7.527 6.310 ( 0.000 -1.031 -1.330) 1.683 6.378 ( 0.000 1.170 -0.191) 1.185 6.382 ( 0.000 -0.379 -2.667) 2.694 6.427 ( 0.000 2.318 -1.665) 2.854 6.478 ( 0.000 1.152 3.990) 4.153 6.538 ( 0.000 3.011 3.495) 4.613 6.786 ( 0.000 0.088 12.729) 12.729 6.878 ( 0.000 0.281 1.622) 1.647 7.035 ( 0.000 -6.746 -5.192) 8.512 7.043 ( 0.000 6.265 0.167) 6.267 7.378 ( 0.000 2.430 0.516) 2.484 7.399 ( 0.000 3.110 -0.407) 3.137 7.565 ( 0.000 -4.873 -1.376) 5.064 ======================= Grid point 41 (17/48) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 9.707 5.159 11.740) 16.083 0.660 ( 9.067 12.524 10.197) 18.521 1.075 ( -9.403 7.725 7.273) 14.177 1.112 ( -0.547 12.173 8.384) 14.791 1.145 ( -1.791 9.648 5.836) 11.417 1.363 ( -1.428 13.800 0.547) 13.885 1.470 ( 6.436 -2.908 -0.033) 7.062 1.524 ( -0.022 -6.535 -1.091) 6.626 1.616 ( -0.134 -2.442 -1.949) 3.127 1.704 ( -1.556 -1.229 1.655) 2.583 1.795 ( 5.485 2.816 -0.540) 6.189 1.849 ( 1.309 -3.375 -1.996) 4.133 1.945 ( 2.771 0.366 2.074) 3.480 1.983 ( -1.198 0.992 -0.806) 1.751 2.018 ( -6.232 3.722 -4.886) 8.750 2.133 ( -3.588 4.645 2.217) 6.275 2.153 ( -1.028 -1.703 -1.080) 2.263 2.200 ( -0.508 -1.790 -1.220) 2.225 2.252 ( 0.109 1.263 0.536) 1.376 2.285 ( -0.251 -1.181 -0.398) 1.271 2.318 ( 0.800 5.188 1.719) 5.523 2.387 ( -3.891 -0.235 -1.369) 4.132 2.478 ( 0.937 3.739 -0.955) 3.972 2.509 ( 2.074 -2.993 -1.736) 4.035 2.565 ( -3.360 -1.001 -5.496) 6.519 2.582 ( -2.200 -2.134 -1.096) 3.255 2.640 ( 1.291 -4.429 0.454) 4.636 2.712 ( -0.035 1.430 -2.061) 2.508 2.730 ( 1.163 -3.590 -0.569) 3.816 2.763 ( 0.167 0.674 0.271) 0.745 2.800 ( 2.217 -1.522 -0.185) 2.696 2.855 ( 3.312 1.108 -4.235) 5.489 2.910 ( -4.470 5.166 -1.526) 6.999 2.987 ( -0.457 -0.170 -5.353) 5.375 3.002 ( 1.857 0.054 -3.367) 3.846 3.076 ( -1.133 -4.133 -2.992) 5.226 3.111 ( 0.248 1.949 -0.547) 2.039 3.132 ( 2.397 4.461 -0.163) 5.067 3.190 ( 1.605 2.747 -0.378) 3.204 3.267 ( -2.285 -1.695 1.516) 3.224 3.311 ( 2.317 -0.688 1.217) 2.707 3.318 ( -2.951 2.589 2.033) 4.421 3.362 ( -1.218 -3.935 3.155) 5.189 3.370 ( 1.117 -1.777 2.558) 3.309 3.476 ( 0.623 0.582 3.335) 3.442 3.504 ( 2.665 -3.277 -1.207) 4.393 3.562 ( 1.838 1.130 5.459) 5.870 3.648 ( -2.060 -3.638 2.226) 4.736 3.697 ( -1.413 -4.275 -3.304) 5.585 3.740 ( -2.298 2.012 -2.312) 3.831 3.775 ( 1.220 -2.302 1.050) 2.809 3.840 ( 0.081 0.720 0.830) 1.102 3.905 ( -3.297 -0.892 1.765) 3.845 3.947 ( -2.632 -0.764 -0.282) 2.755 4.011 ( 3.341 -3.690 -0.491) 5.002 4.039 ( 5.582 -4.958 -3.473) 8.234 4.105 ( 0.380 -0.354 -0.248) 0.576 4.146 ( 0.467 -0.929 -0.799) 1.311 4.209 ( -3.333 -4.223 0.167) 5.383 4.272 ( -2.916 -2.734 -2.801) 4.881 4.335 ( 2.169 4.697 -2.375) 5.693 4.384 ( -0.316 5.152 -3.125) 6.034 4.444 ( 0.143 4.995 -1.286) 5.160 4.542 ( -2.515 7.716 -5.248) 9.665 4.689 ( 1.329 0.983 0.809) 1.840 4.789 ( -0.789 -0.099 -1.163) 1.409 4.851 ( 1.681 -0.906 2.573) 3.204 4.897 ( 2.249 -2.681 2.821) 4.495 5.051 ( 0.374 3.844 3.306) 5.084 5.076 ( -1.348 4.371 -1.282) 4.750 5.121 ( 1.713 -3.181 -3.724) 5.189 5.288 ( -4.212 -0.171 -3.309) 5.359 5.388 ( 0.944 -3.524 -2.029) 4.174 5.455 ( -1.561 -4.999 -1.188) 5.370 5.749 ( 2.395 -6.465 0.120) 6.896 5.777 ( 2.086 -4.765 0.434) 5.220 5.848 ( 2.704 -2.791 -1.334) 4.109 5.892 ( -0.774 -1.713 -0.252) 1.896 6.000 ( 0.218 0.959 0.203) 1.004 6.025 ( -1.044 3.694 -1.720) 4.207 6.096 ( 0.291 -1.594 4.022) 4.336 6.136 ( -1.722 5.361 0.646) 5.667 6.232 ( 6.845 4.317 -3.145) 8.682 6.314 ( 0.300 -0.208 -1.305) 1.355 6.363 ( -1.578 -0.358 -1.882) 2.482 6.379 ( 0.174 0.874 -0.587) 1.067 6.397 ( -1.560 3.155 -1.251) 3.735 6.510 ( -2.682 2.242 3.733) 5.114 6.515 ( 2.650 2.484 3.237) 4.865 6.693 ( -6.551 0.562 6.665) 9.363 6.893 ( 1.019 0.333 3.284) 3.454 6.968 ( -2.963 1.539 1.264) 3.569 7.175 ( 8.045 -1.117 -2.582) 8.523 7.381 ( -0.369 2.079 0.117) 2.114 7.392 ( -0.150 2.916 -0.271) 2.932 7.505 ( -4.981 -3.810 0.062) 6.272 ======================= Grid point 42 (18/48) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -6.304 3.115 10.305) 12.475 0.803 ( 6.304 3.115 10.305) 12.475 0.902 ( -3.517 5.924 5.881) 9.058 0.902 ( 3.517 5.924 5.881) 9.058 1.300 ( -6.537 17.633 4.795) 19.407 1.300 ( 6.537 17.633 4.795) 19.407 1.517 ( -1.324 -9.470 -2.674) 9.929 1.517 ( 1.324 -9.470 -2.674) 9.929 1.665 ( -2.787 -1.069 0.366) 3.007 1.665 ( 2.787 -1.069 0.366) 3.007 1.874 ( -3.130 1.146 -1.917) 3.846 1.874 ( 3.130 1.146 -1.917) 3.846 1.944 ( -3.377 5.323 -3.338) 7.133 1.944 ( 3.377 5.323 -3.338) 7.133 2.029 ( -4.476 3.257 1.637) 5.773 2.029 ( 4.476 3.257 1.637) 5.773 2.163 ( -1.792 -1.154 2.280) 3.121 2.163 ( 1.792 -1.154 2.280) 3.121 2.277 ( -1.236 -0.888 -0.645) 1.653 2.277 ( 1.236 -0.888 -0.645) 1.653 2.329 ( -1.186 3.394 -0.225) 3.602 2.329 ( 1.186 3.394 -0.225) 3.602 2.495 ( -1.574 -0.152 -0.475) 1.651 2.495 ( 1.574 -0.152 -0.475) 1.651 2.561 ( -1.544 -2.910 -3.514) 4.816 2.561 ( 1.544 -2.910 -3.514) 4.816 2.673 ( -2.830 3.112 -0.808) 4.283 2.673 ( 2.830 3.112 -0.808) 4.283 2.774 ( -2.418 -5.024 0.706) 5.620 2.774 ( 2.418 -5.024 0.706) 5.620 2.827 ( -2.523 0.063 -1.882) 3.148 2.827 ( 2.523 0.063 -1.882) 3.148 2.931 ( -4.172 -0.230 -4.597) 6.212 2.931 ( 4.172 -0.230 -4.597) 6.212 3.036 ( -1.993 -2.768 -3.233) 4.699 3.036 ( 1.993 -2.768 -3.233) 4.699 3.170 ( -2.614 4.416 -1.203) 5.271 3.170 ( 2.614 4.416 -1.203) 5.271 3.228 ( -2.539 1.960 -1.445) 3.518 3.228 ( 2.539 1.960 -1.445) 3.518 3.261 ( -2.255 1.887 2.224) 3.687 3.261 ( 2.255 1.887 2.224) 3.687 3.414 ( -3.530 -3.208 1.078) 4.891 3.414 ( 3.530 -3.208 1.078) 4.891 3.494 ( -5.569 -0.859 3.808) 6.801 3.494 ( 5.569 -0.859 3.808) 6.801 3.601 ( -3.216 -0.322 0.645) 3.296 3.601 ( 3.216 -0.322 0.645) 3.296 3.689 ( -1.733 -2.956 2.205) 4.075 3.689 ( 1.733 -2.956 2.205) 4.075 3.825 ( -2.862 -0.502 -0.170) 2.911 3.825 ( 2.862 -0.502 -0.170) 2.911 3.882 ( -1.957 -0.348 0.711) 2.111 3.882 ( 1.957 -0.348 0.711) 2.111 4.072 ( -2.956 -1.940 -1.123) 3.710 4.072 ( 2.956 -1.940 -1.123) 3.710 4.153 ( -2.749 -5.600 -1.455) 6.406 4.153 ( 2.749 -5.600 -1.455) 6.406 4.193 ( -4.717 -3.736 -2.961) 6.706 4.193 ( 4.717 -3.736 -2.961) 6.706 4.369 ( -1.277 6.585 -3.464) 7.549 4.369 ( 1.277 6.585 -3.464) 7.549 4.473 ( -2.894 5.276 -2.265) 6.429 4.473 ( 2.894 5.276 -2.265) 6.429 4.753 ( -3.086 1.403 -0.518) 3.429 4.753 ( 3.086 1.403 -0.518) 3.429 4.889 ( -1.924 -1.857 4.074) 4.874 4.889 ( 1.924 -1.857 4.074) 4.874 5.056 ( -0.408 3.973 2.162) 4.542 5.056 ( 0.408 3.973 2.162) 4.542 5.195 ( -4.811 -0.690 -5.518) 7.353 5.195 ( 4.811 -0.690 -5.518) 7.353 5.419 ( -1.964 -4.640 -0.082) 5.040 5.419 ( 1.964 -4.640 -0.082) 5.040 5.793 ( -1.225 -7.797 0.384) 7.902 5.793 ( 1.225 -7.797 0.384) 7.902 5.875 ( -0.726 -0.980 -0.775) 1.445 5.875 ( 0.726 -0.980 -0.775) 1.445 6.008 ( -0.644 1.899 -0.984) 2.233 6.008 ( 0.644 1.899 -0.984) 2.233 6.107 ( -0.956 2.374 2.095) 3.307 6.107 ( 0.956 2.374 2.095) 3.307 6.311 ( -1.358 1.568 -0.224) 2.086 6.311 ( 1.358 1.568 -0.224) 2.086 6.363 ( -1.412 2.482 -1.179) 3.089 6.363 ( 1.412 2.482 -1.179) 3.089 6.432 ( -4.642 -0.499 -0.086) 4.670 6.432 ( 4.642 -0.499 -0.086) 4.670 6.582 ( -4.372 2.757 3.693) 6.353 6.582 ( 4.372 2.757 3.693) 6.353 6.920 ( -1.857 1.185 2.895) 3.638 6.920 ( 1.857 1.185 2.895) 3.638 7.321 ( -5.916 0.450 -1.777) 6.194 7.321 ( 5.916 0.450 -1.777) 6.194 7.418 ( -2.768 -0.475 0.897) 2.949 7.418 ( 2.768 -0.475 0.897) 2.949 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.000 17.229 4.824) 17.892 0.834 ( 0.000 18.835 2.249) 18.969 1.251 ( 0.000 1.418 -1.994) 2.447 1.313 ( 0.000 2.351 0.940) 2.532 1.325 ( 0.000 -0.856 4.142) 4.229 1.409 ( 0.000 -2.000 1.752) 2.659 1.520 ( 0.000 -11.141 -0.102) 11.142 1.533 ( 0.000 17.440 7.756) 19.087 1.614 ( 0.000 -7.957 -0.159) 7.959 1.665 ( 0.000 -2.464 3.100) 3.959 1.747 ( 0.000 4.900 -0.549) 4.931 1.786 ( 0.000 12.670 2.973) 13.014 1.876 ( 0.000 -0.732 5.296) 5.347 2.026 ( 0.000 2.320 0.568) 2.389 2.055 ( 0.000 -0.819 -4.636) 4.708 2.149 ( 0.000 5.131 -0.869) 5.204 2.228 ( 0.000 -4.726 -1.405) 4.930 2.261 ( 0.000 -0.285 -6.028) 6.035 2.263 ( 0.000 -0.326 -2.837) 2.855 2.319 ( 0.000 0.349 -0.836) 0.906 2.350 ( 0.000 -2.033 -0.394) 2.071 2.406 ( 0.000 0.230 -1.633) 1.650 2.488 ( 0.000 -3.571 -3.020) 4.677 2.509 ( 0.000 14.218 0.021) 14.218 2.539 ( 0.000 -0.650 -4.275) 4.325 2.589 ( 0.000 -2.510 -4.989) 5.585 2.658 ( 0.000 1.786 2.404) 2.995 2.660 ( 0.000 -1.017 -3.949) 4.078 2.746 ( 0.000 0.606 -2.874) 2.937 2.747 ( 0.000 -0.444 -2.652) 2.689 2.801 ( 0.000 4.042 0.642) 4.092 2.847 ( 0.000 1.883 1.766) 2.582 2.943 ( 0.000 -2.167 -0.124) 2.171 2.949 ( 0.000 -7.025 1.957) 7.292 3.033 ( 0.000 0.770 -3.439) 3.524 3.081 ( 0.000 -8.630 2.035) 8.866 3.138 ( 0.000 3.673 -3.612) 5.152 3.151 ( 0.000 1.166 0.684) 1.352 3.189 ( 0.000 2.634 3.408) 4.308 3.231 ( 0.000 0.228 5.053) 5.059 3.268 ( 0.000 4.279 3.116) 5.293 3.345 ( 0.000 -3.283 -0.526) 3.325 3.367 ( 0.000 -0.844 0.799) 1.162 3.401 ( 0.000 -2.282 1.671) 2.828 3.427 ( 0.000 4.018 1.622) 4.333 3.470 ( 0.000 2.817 3.225) 4.282 3.528 ( 0.000 -0.269 4.375) 4.383 3.591 ( 0.000 -4.069 1.697) 4.408 3.636 ( 0.000 1.102 -1.791) 2.103 3.697 ( 0.000 -5.139 -2.005) 5.516 3.780 ( 0.000 -4.686 -0.421) 4.705 3.815 ( 0.000 -7.786 -3.304) 8.458 3.847 ( 0.000 -2.888 0.886) 3.021 3.875 ( 0.000 -2.262 0.703) 2.369 3.978 ( 0.000 3.424 -0.071) 3.425 4.009 ( 0.000 -0.056 0.275) 0.280 4.072 ( 0.000 -1.624 1.287) 2.072 4.124 ( 0.000 -1.698 -0.350) 1.734 4.265 ( 0.000 0.317 -0.753) 0.817 4.274 ( 0.000 -0.095 0.007) 0.095 4.382 ( 0.000 3.835 -0.668) 3.893 4.438 ( 0.000 1.875 -2.416) 3.058 4.538 ( 0.000 4.323 0.409) 4.342 4.634 ( 0.000 3.180 -2.587) 4.099 4.746 ( 0.000 -4.878 -1.668) 5.155 4.752 ( 0.000 -3.032 -1.204) 3.263 4.795 ( 0.000 2.396 -5.813) 6.287 4.833 ( 0.000 0.506 -1.383) 1.472 5.054 ( 0.000 -0.459 -3.825) 3.853 5.084 ( 0.000 0.121 0.945) 0.953 5.172 ( 0.000 4.519 -2.882) 5.359 5.300 ( 0.000 -3.815 -6.154) 7.241 5.374 ( 0.000 3.067 -0.395) 3.092 5.460 ( 0.000 3.126 -0.364) 3.148 5.620 ( 0.000 -7.156 0.635) 7.184 5.647 ( 0.000 -3.839 -0.540) 3.876 5.801 ( 0.000 0.853 1.752) 1.948 5.871 ( 0.000 -1.544 -0.307) 1.575 5.982 ( 0.000 -4.602 3.051) 5.522 5.983 ( 0.000 -2.325 0.948) 2.511 6.140 ( 0.000 4.378 -0.737) 4.439 6.219 ( 0.000 2.270 -4.194) 4.769 6.290 ( 0.000 4.158 3.295) 5.305 6.308 ( 0.000 0.619 -0.734) 0.960 6.364 ( 0.000 -2.165 0.428) 2.207 6.403 ( 0.000 1.826 -2.778) 3.324 6.437 ( 0.000 1.206 -6.102) 6.220 6.508 ( 0.000 2.070 5.084) 5.489 6.582 ( 0.000 1.243 5.265) 5.410 6.783 ( 0.000 0.142 8.873) 8.874 6.852 ( 0.000 -10.957 -2.305) 11.197 6.860 ( 0.000 -2.745 1.322) 3.047 7.214 ( 0.000 10.131 0.084) 10.131 7.435 ( 0.000 -0.150 0.110) 0.186 7.439 ( 0.000 3.451 0.323) 3.466 7.516 ( 0.000 -0.924 -2.160) 2.349 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.998 14.320 3.483) 14.771 0.954 ( 5.965 16.870 6.117) 18.910 1.125 ( -10.330 1.341 1.016) 10.466 1.210 ( -5.638 6.131 4.866) 9.647 1.330 ( -2.973 -7.693 -2.019) 8.491 1.373 ( -4.850 -9.259 -2.093) 10.660 1.531 ( 2.900 -5.751 1.680) 6.657 1.588 ( 4.490 17.514 5.918) 19.024 1.601 ( -0.985 -5.380 3.573) 6.533 1.688 ( -2.967 11.918 2.325) 12.500 1.731 ( 6.189 -4.154 0.544) 7.474 1.884 ( 6.948 3.090 0.297) 7.610 1.928 ( 2.149 -1.316 2.108) 3.285 2.023 ( 0.947 4.550 -3.339) 5.723 2.104 ( -0.777 4.821 -3.707) 6.131 2.168 ( 2.706 3.711 -2.174) 5.082 2.196 ( -0.210 0.704 -1.096) 1.319 2.226 ( -2.516 0.680 -0.906) 2.759 2.251 ( -0.302 -2.225 -4.293) 4.845 2.277 ( -1.238 2.077 1.460) 2.825 2.381 ( -1.317 0.868 -3.229) 3.594 2.435 ( 2.638 -3.975 -3.784) 6.089 2.478 ( -3.918 0.712 -4.644) 6.118 2.503 ( -1.628 6.988 0.532) 7.195 2.513 ( -0.085 -2.543 2.900) 3.858 2.565 ( -2.133 -0.885 -3.397) 4.108 2.620 ( 3.243 1.102 -1.711) 3.828 2.677 ( 0.101 -0.952 0.578) 1.118 2.746 ( -0.155 -2.646 -4.599) 5.308 2.757 ( -3.609 3.305 3.501) 6.017 2.810 ( 3.297 5.051 -1.462) 6.206 2.866 ( -0.292 0.559 -1.587) 1.708 2.926 ( -2.385 -4.106 -1.740) 5.057 2.945 ( 1.730 -4.621 2.073) 5.352 3.012 ( -1.904 -2.102 -2.320) 3.664 3.030 ( -3.294 0.132 3.240) 4.623 3.138 ( 0.187 2.607 -2.286) 3.472 3.208 ( 3.771 -3.418 -0.855) 5.160 3.232 ( 3.275 1.017 3.902) 5.195 3.251 ( 1.607 0.177 2.405) 2.898 3.272 ( 2.085 4.150 0.386) 4.660 3.287 ( -4.274 -2.658 -0.212) 5.038 3.389 ( 0.889 2.684 3.653) 4.619 3.413 ( 1.215 -0.976 -1.292) 2.025 3.420 ( -1.023 1.332 1.499) 2.251 3.488 ( 2.845 0.570 2.420) 3.778 3.576 ( -4.203 -2.573 -0.499) 4.953 3.599 ( 3.198 0.524 6.063) 6.875 3.621 ( 1.222 -0.900 0.306) 1.548 3.677 ( -1.477 -3.776 -1.133) 4.210 3.761 ( -2.736 -5.674 -0.753) 6.344 3.787 ( -0.124 -6.128 0.242) 6.134 3.861 ( 0.288 -1.618 1.940) 2.543 3.906 ( 2.864 -3.068 -1.628) 4.501 3.968 ( -1.085 0.733 -1.306) 1.850 4.009 ( 1.334 1.248 -0.294) 1.850 4.075 ( -0.544 -2.568 0.481) 2.669 4.122 ( 0.164 -1.830 -0.386) 1.878 4.167 ( -5.608 0.026 0.873) 5.676 4.225 ( -5.151 -2.368 -0.734) 5.717 4.430 ( 4.088 4.698 -2.268) 6.627 4.475 ( 1.347 3.350 -2.402) 4.337 4.523 ( -0.670 3.688 -0.150) 3.751 4.635 ( -3.579 1.550 -5.053) 6.383 4.716 ( 3.127 1.487 -0.395) 3.484 4.771 ( 0.975 -2.224 -0.845) 2.572 4.825 ( 0.955 -1.070 -0.981) 1.738 4.854 ( 0.950 -1.145 -1.815) 2.347 5.084 ( 2.201 0.022 -2.452) 3.295 5.103 ( 2.684 0.164 -1.797) 3.234 5.161 ( -1.247 4.352 -3.171) 5.528 5.272 ( -3.063 -2.550 -5.792) 7.030 5.367 ( 0.244 3.248 1.197) 3.470 5.431 ( -2.352 3.373 -0.042) 4.112 5.629 ( 1.216 -6.188 0.256) 6.312 5.673 ( 0.653 -6.135 0.980) 6.247 5.830 ( 2.755 0.378 -0.591) 2.843 5.875 ( 0.328 -0.506 -0.710) 0.932 5.973 ( 0.143 -2.984 0.917) 3.125 6.000 ( 0.277 -3.866 0.649) 3.930 6.134 ( 0.143 4.479 0.264) 4.489 6.216 ( -2.465 3.442 -0.375) 4.250 6.290 ( 2.794 1.303 -0.209) 3.090 6.320 ( 0.836 0.417 -0.009) 0.934 6.362 ( -0.405 -1.556 -0.614) 1.722 6.384 ( -1.584 2.583 -2.612) 4.001 6.407 ( -1.069 -2.226 -1.495) 2.887 6.519 ( -4.494 -1.306 3.332) 5.745 6.583 ( 3.608 4.669 3.077) 6.655 6.716 ( -3.521 2.129 3.544) 5.430 6.867 ( 0.981 -3.649 5.541) 6.706 6.901 ( 1.280 -7.552 2.110) 7.945 7.250 ( 3.897 7.998 -1.348) 8.999 7.428 ( -0.745 1.824 -0.161) 1.977 7.440 ( -0.101 1.450 0.088) 1.456 7.471 ( -3.820 0.228 -1.874) 4.261 ======================= Grid point 47 (21/48) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -10.218 6.628 3.953) 12.805 0.888 ( 10.218 6.628 3.953) 12.805 1.093 ( -6.155 12.185 6.093) 14.949 1.093 ( 6.155 12.185 6.093) 14.949 1.300 ( -1.065 -11.569 -3.347) 12.091 1.300 ( 1.065 -11.569 -3.347) 12.091 1.573 ( -1.718 -5.825 3.941) 7.240 1.573 ( 1.718 -5.825 3.941) 7.240 1.660 ( -1.950 12.976 1.443) 13.200 1.660 ( 1.950 12.976 1.443) 13.200 1.860 ( -5.858 -1.536 1.117) 6.158 1.860 ( 5.858 -1.536 1.117) 6.158 2.014 ( -3.269 3.143 -3.519) 5.740 2.014 ( 3.269 3.143 -3.519) 5.740 2.135 ( -4.130 3.338 -3.288) 6.246 2.135 ( 4.130 3.338 -3.288) 6.246 2.194 ( -1.701 4.447 -1.104) 4.888 2.194 ( 1.701 4.447 -1.104) 4.888 2.276 ( -1.470 2.047 -1.331) 2.850 2.276 ( 1.470 2.047 -1.331) 2.850 2.398 ( -4.128 2.052 -0.017) 4.610 2.398 ( 4.128 2.052 -0.017) 4.610 2.457 ( -1.323 -3.471 -3.060) 4.813 2.457 ( 1.323 -3.471 -3.060) 4.813 2.534 ( -1.672 0.359 0.894) 1.930 2.534 ( 1.672 0.359 0.894) 1.930 2.681 ( -1.893 1.178 -0.056) 2.230 2.681 ( 1.893 1.178 -0.056) 2.230 2.727 ( -3.341 -1.007 -0.309) 3.503 2.727 ( 3.341 -1.007 -0.309) 3.503 2.843 ( -1.154 0.762 -2.260) 2.650 2.843 ( 1.154 0.762 -2.260) 2.650 2.931 ( -2.826 -1.194 0.486) 3.106 2.931 ( 2.826 -1.194 0.486) 3.106 2.990 ( -0.647 -0.665 -0.471) 1.041 2.990 ( 0.647 -0.665 -0.471) 1.041 3.182 ( -4.156 -1.699 0.003) 4.490 3.182 ( 4.156 -1.699 0.003) 4.490 3.256 ( -0.541 -2.517 0.190) 2.581 3.256 ( 0.541 -2.517 0.190) 2.581 3.333 ( -4.781 3.124 2.925) 6.417 3.333 ( 4.781 3.124 2.925) 6.417 3.377 ( -5.740 2.737 -2.904) 6.991 3.377 ( 5.740 2.737 -2.904) 6.991 3.460 ( -3.988 -0.751 0.913) 4.160 3.460 ( 3.988 -0.751 0.913) 4.160 3.579 ( -4.137 -2.337 2.740) 5.485 3.579 ( 4.137 -2.337 2.740) 5.485 3.649 ( -2.436 -1.328 3.574) 4.524 3.649 ( 2.436 -1.328 3.574) 4.524 3.770 ( -2.176 -5.463 0.378) 5.893 3.770 ( 2.176 -5.463 0.378) 5.893 3.883 ( -3.116 1.252 -0.437) 3.387 3.883 ( 3.116 1.252 -0.437) 3.387 4.023 ( -4.659 -4.282 -1.947) 6.621 4.023 ( 4.659 -4.282 -1.947) 6.621 4.071 ( -4.111 -0.481 -0.048) 4.140 4.071 ( 4.111 -0.481 -0.048) 4.140 4.145 ( -2.388 -2.300 0.287) 3.328 4.145 ( 2.388 -2.300 0.287) 3.328 4.481 ( -0.697 4.605 -2.455) 5.265 4.481 ( 0.697 4.605 -2.455) 5.265 4.551 ( -3.835 2.506 -2.452) 5.196 4.551 ( 3.835 2.506 -2.452) 5.196 4.777 ( -1.228 1.001 -1.747) 2.359 4.777 ( 1.228 1.001 -1.747) 2.359 4.844 ( -1.382 -2.406 0.502) 2.820 4.844 ( 1.382 -2.406 0.502) 2.820 5.125 ( -2.150 2.593 -1.559) 3.712 5.125 ( 2.150 2.593 -1.559) 3.712 5.189 ( -4.875 -0.755 -5.252) 7.206 5.189 ( 4.875 -0.755 -5.252) 7.206 5.389 ( -1.740 3.249 0.836) 3.779 5.389 ( 1.740 3.249 0.836) 3.779 5.659 ( -1.533 -6.784 1.042) 7.033 5.659 ( 1.533 -6.784 1.042) 7.033 5.874 ( -0.978 0.907 -1.218) 1.806 5.874 ( 0.978 0.907 -1.218) 1.806 5.986 ( -1.145 -3.717 -1.097) 4.041 5.986 ( 1.145 -3.717 -1.097) 4.041 6.160 ( -2.374 4.151 1.794) 5.107 6.160 ( 2.374 4.151 1.794) 5.107 6.332 ( -1.471 0.553 -0.552) 1.665 6.332 ( 1.471 0.553 -0.552) 1.665 6.375 ( -1.591 -2.487 -0.495) 2.994 6.375 ( 1.591 -2.487 -0.495) 2.994 6.411 ( -4.256 -0.547 -0.456) 4.315 6.411 ( 4.256 -0.547 -0.456) 4.315 6.654 ( -3.233 4.885 3.546) 6.848 6.654 ( 3.233 4.885 3.546) 6.848 6.893 ( -1.392 -4.831 5.065) 7.137 6.893 ( 1.392 -4.831 5.065) 7.137 7.353 ( -5.829 3.804 -2.019) 7.247 7.353 ( 5.829 3.804 -2.019) 7.247 7.438 ( -0.204 1.153 -0.218) 1.191 7.438 ( 0.204 1.153 -0.218) 1.191 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 -8.501 0.564) 8.520 1.131 ( 0.000 8.501 0.564) 8.520 1.205 ( 0.000 -10.566 0.223) 10.568 1.205 ( 0.000 10.566 0.223) 10.568 1.316 ( 0.000 -4.196 0.218) 4.201 1.316 ( 0.000 4.196 0.218) 4.201 1.473 ( 0.000 -4.975 2.872) 5.744 1.473 ( 0.000 4.975 2.872) 5.744 1.618 ( 0.000 -0.016 1.312) 1.312 1.618 ( 0.000 0.016 1.312) 1.312 1.904 ( 0.000 -1.090 5.780) 5.881 1.904 ( 0.000 1.090 5.780) 5.881 2.029 ( 0.000 -11.905 -1.096) 11.955 2.029 ( 0.000 11.905 -1.096) 11.955 2.098 ( 0.000 -4.222 0.653) 4.272 2.098 ( 0.000 4.222 0.653) 4.272 2.216 ( 0.000 -0.396 -4.174) 4.192 2.216 ( 0.000 0.396 -4.174) 4.192 2.285 ( 0.000 -4.357 -4.584) 6.324 2.285 ( 0.000 4.357 -4.584) 6.324 2.349 ( 0.000 -6.327 0.030) 6.327 2.349 ( 0.000 6.327 0.030) 6.327 2.500 ( 0.000 -5.513 -0.006) 5.513 2.500 ( 0.000 5.513 -0.006) 5.513 2.570 ( 0.000 -3.885 -6.699) 7.744 2.570 ( 0.000 3.885 -6.699) 7.744 2.706 ( 0.000 -0.970 -5.612) 5.695 2.706 ( 0.000 0.970 -5.612) 5.695 2.785 ( 0.000 -4.414 5.940) 7.401 2.785 ( 0.000 4.414 5.940) 7.401 2.878 ( 0.000 -0.050 -3.054) 3.054 2.878 ( 0.000 0.050 -3.054) 3.054 2.903 ( 0.000 -1.457 1.528) 2.111 2.903 ( 0.000 1.457 1.528) 2.111 2.951 ( 0.000 -4.525 -0.351) 4.539 2.951 ( 0.000 4.525 -0.351) 4.539 3.156 ( 0.000 -0.130 2.506) 2.509 3.156 ( 0.000 0.130 2.506) 2.509 3.229 ( 0.000 -0.225 5.039) 5.044 3.229 ( 0.000 0.225 5.039) 5.044 3.294 ( 0.000 -0.190 -1.299) 1.312 3.294 ( 0.000 0.190 -1.299) 1.312 3.387 ( 0.000 -3.494 3.577) 5.000 3.387 ( 0.000 3.494 3.577) 5.000 3.521 ( 0.000 -2.315 1.951) 3.027 3.521 ( 0.000 2.315 1.951) 3.027 3.555 ( 0.000 -7.225 -2.530) 7.655 3.555 ( 0.000 7.225 -2.530) 7.655 3.626 ( 0.000 -7.723 3.813) 8.613 3.626 ( 0.000 7.723 3.813) 8.613 3.697 ( 0.000 -3.263 -2.755) 4.270 3.697 ( 0.000 3.263 -2.755) 4.270 3.834 ( 0.000 -1.188 1.153) 1.655 3.834 ( 0.000 1.188 1.153) 1.655 4.017 ( 0.000 -0.447 -0.692) 0.823 4.017 ( 0.000 0.447 -0.692) 0.823 4.077 ( 0.000 -2.763 0.050) 2.763 4.077 ( 0.000 2.763 0.050) 2.763 4.271 ( 0.000 -0.229 0.300) 0.378 4.271 ( 0.000 0.229 0.300) 0.378 4.440 ( 0.000 -1.718 -1.380) 2.204 4.440 ( 0.000 1.718 -1.380) 2.204 4.633 ( 0.000 -5.347 -1.348) 5.514 4.633 ( 0.000 5.347 -1.348) 5.514 4.694 ( 0.000 -2.547 -1.137) 2.789 4.694 ( 0.000 2.547 -1.137) 2.789 4.831 ( 0.000 -0.990 -5.072) 5.168 4.831 ( 0.000 0.990 -5.072) 5.168 5.066 ( 0.000 -1.276 -1.873) 2.266 5.066 ( 0.000 1.276 -1.873) 2.266 5.248 ( 0.000 -2.647 -6.179) 6.722 5.248 ( 0.000 2.647 -6.179) 6.722 5.469 ( 0.000 -6.507 1.669) 6.717 5.469 ( 0.000 6.507 1.669) 6.717 5.563 ( 0.000 -4.794 1.335) 4.977 5.563 ( 0.000 4.794 1.335) 4.977 5.830 ( 0.000 -2.260 0.905) 2.435 5.830 ( 0.000 2.260 0.905) 2.435 5.945 ( 0.000 -0.692 1.000) 1.216 5.945 ( 0.000 0.692 1.000) 1.216 6.215 ( 0.000 -2.936 -1.531) 3.311 6.215 ( 0.000 2.936 -1.531) 3.311 6.317 ( 0.000 -0.166 0.490) 0.517 6.317 ( 0.000 0.166 0.490) 0.517 6.360 ( 0.000 -2.699 -1.681) 3.180 6.360 ( 0.000 2.699 -1.681) 3.180 6.540 ( 0.000 -0.608 3.960) 4.006 6.540 ( 0.000 0.608 3.960) 4.006 6.634 ( 0.000 -9.145 -3.238) 9.701 6.634 ( 0.000 9.145 -3.238) 9.701 6.809 ( 0.000 -2.488 5.324) 5.877 6.809 ( 0.000 2.488 5.324) 5.877 7.377 ( 0.000 -6.044 0.098) 6.045 7.377 ( 0.000 6.044 0.098) 6.045 7.493 ( 0.000 -1.920 -0.714) 2.049 7.493 ( 0.000 1.920 -0.714) 2.049 ======================= Grid point 52 (23/48) ======================= q-point: ( 0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -3.396 -15.098 -0.819) 15.497 1.060 ( -3.396 15.098 -0.819) 15.497 1.179 ( -6.623 -3.089 0.679) 7.339 1.179 ( -6.623 3.089 0.679) 7.339 1.305 ( 2.565 -13.826 2.151) 14.225 1.305 ( 2.565 13.826 2.151) 14.225 1.429 ( -3.268 -9.434 4.678) 11.025 1.429 ( -3.268 9.434 4.678) 11.025 1.715 ( 6.829 -0.831 1.160) 6.977 1.715 ( 6.829 0.831 1.160) 6.977 1.874 ( -1.960 -5.538 2.677) 6.456 1.874 ( -1.960 5.538 2.677) 6.456 2.046 ( 1.735 -7.485 -3.414) 8.408 2.046 ( 1.735 7.485 -3.414) 8.408 2.148 ( 0.325 -2.614 -2.063) 3.346 2.148 ( 0.325 2.614 -2.063) 3.346 2.219 ( 3.208 -1.772 -1.472) 3.949 2.219 ( 3.208 1.772 -1.472) 3.949 2.301 ( 1.505 -7.608 -3.813) 8.642 2.301 ( 1.505 7.608 -3.813) 8.642 2.379 ( 0.629 -5.548 -1.852) 5.883 2.379 ( 0.629 5.548 -1.852) 5.883 2.462 ( -4.248 -5.104 -0.602) 6.668 2.462 ( -4.248 5.104 -0.602) 6.668 2.543 ( 1.522 -2.658 -2.301) 3.831 2.543 ( 1.522 2.658 -2.301) 3.831 2.674 ( -2.086 -3.720 -2.217) 4.806 2.674 ( -2.086 3.720 -2.217) 4.806 2.814 ( 0.816 -4.141 2.016) 4.677 2.814 ( 0.816 4.141 2.016) 4.677 2.870 ( -1.834 -9.792 0.475) 9.973 2.870 ( -1.834 9.792 0.475) 9.973 2.885 ( -1.475 -1.543 0.651) 2.232 2.885 ( -1.475 1.543 0.651) 2.232 2.960 ( 1.327 -5.336 0.358) 5.510 2.960 ( 1.327 5.336 0.358) 5.510 3.172 ( 0.598 -1.473 1.257) 2.027 3.172 ( 0.598 1.473 1.257) 2.027 3.206 ( -1.225 -0.913 2.354) 2.806 3.206 ( -1.225 0.913 2.354) 2.806 3.332 ( 2.622 -2.945 -1.341) 4.165 3.332 ( 2.622 2.945 -1.341) 4.165 3.391 ( 2.389 -4.057 2.595) 5.376 3.391 ( 2.389 4.057 2.595) 5.376 3.494 ( -2.218 -5.878 0.311) 6.291 3.494 ( -2.218 5.878 0.311) 6.291 3.587 ( -1.152 -4.418 0.442) 4.587 3.587 ( -1.152 4.418 0.442) 4.587 3.624 ( 0.924 -2.891 1.848) 3.553 3.624 ( 0.924 2.891 1.848) 3.553 3.679 ( -0.263 -3.528 0.811) 3.630 3.679 ( -0.263 3.528 0.811) 3.630 3.857 ( 2.448 -1.368 0.361) 2.828 3.857 ( 2.448 1.368 0.361) 2.828 4.007 ( -1.445 -2.478 -0.799) 2.978 4.007 ( -1.445 2.478 -0.799) 2.978 4.074 ( -0.024 -2.916 -0.465) 2.953 4.074 ( -0.024 2.916 -0.465) 2.953 4.186 ( -5.867 -1.593 1.015) 6.163 4.186 ( -5.867 1.593 1.015) 6.163 4.492 ( 3.312 -1.371 -2.192) 4.202 4.492 ( 3.312 1.371 -2.192) 4.202 4.601 ( -2.583 -4.006 -1.713) 5.065 4.601 ( -2.583 4.006 -1.713) 5.065 4.735 ( 3.577 -0.985 -0.865) 3.810 4.735 ( 3.577 0.985 -0.865) 3.810 4.834 ( -0.273 -1.250 -3.319) 3.557 4.834 ( -0.273 1.250 -3.319) 3.557 5.092 ( 2.710 -0.762 -2.905) 4.045 5.092 ( 2.710 0.762 -2.905) 4.045 5.223 ( -2.299 -2.357 -5.536) 6.441 5.223 ( -2.299 2.357 -5.536) 6.441 5.489 ( 1.455 -7.395 1.388) 7.663 5.489 ( 1.455 7.395 1.388) 7.663 5.546 ( -1.462 -6.338 1.463) 6.667 5.546 ( -1.462 6.338 1.463) 6.667 5.854 ( 2.447 -1.753 -0.298) 3.025 5.854 ( 2.447 1.753 -0.298) 3.025 5.946 ( -0.393 -0.979 0.312) 1.100 5.946 ( -0.393 0.979 0.312) 1.100 6.221 ( 0.869 -3.981 -0.938) 4.181 6.221 ( 0.869 3.981 -0.938) 4.181 6.307 ( -1.586 -2.557 1.026) 3.179 6.307 ( -1.586 2.557 1.026) 3.179 6.356 ( 0.385 -1.487 -1.636) 2.244 6.356 ( 0.385 1.487 -1.636) 2.244 6.463 ( -4.825 -4.246 0.522) 6.448 6.463 ( -4.825 4.246 0.522) 6.448 6.703 ( 4.185 -7.096 1.447) 8.364 6.703 ( 4.185 7.096 1.447) 8.364 6.802 ( -0.866 -3.142 5.274) 6.200 6.802 ( -0.866 3.142 5.274) 6.200 7.389 ( 1.271 -5.179 -0.422) 5.349 7.389 ( 1.271 5.179 -0.422) 5.349 7.473 ( -1.946 -0.863 -0.903) 2.312 7.473 ( -1.946 0.863 -0.903) 2.312 ======================= Grid point 54 (24/48) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -3.716 -10.746 -0.482) 11.380 1.059 ( 3.712 -10.745 -0.482) 11.378 1.059 ( -3.712 10.745 -0.482) 11.378 1.059 ( 3.716 10.746 -0.482) 11.380 1.365 ( -3.111 -13.127 4.954) 14.372 1.365 ( 3.082 -13.126 4.954) 14.364 1.365 ( -3.082 13.126 4.954) 14.364 1.365 ( 3.111 13.127 4.954) 14.372 1.825 ( -3.773 -3.438 0.969) 5.195 1.825 ( 3.319 -3.319 0.969) 4.793 1.825 ( -3.319 3.319 0.969) 4.793 1.825 ( 3.773 3.438 0.969) 5.195 2.095 ( -2.970 -4.976 -5.047) 7.685 2.095 ( 2.318 -4.889 -5.047) 7.399 2.095 ( -2.318 4.889 -5.047) 7.399 2.095 ( 2.970 4.976 -5.047) 7.685 2.316 ( -2.431 -6.234 -2.022) 6.990 2.316 ( 2.392 -6.230 -2.022) 6.973 2.316 ( -2.392 6.230 -2.022) 6.973 2.316 ( 2.431 6.234 -2.022) 6.990 2.373 ( -2.152 -4.004 -1.291) 4.726 2.373 ( 0.594 -3.868 -1.291) 4.121 2.373 ( -0.594 3.868 -1.291) 4.121 2.373 ( 2.152 4.004 -1.291) 4.726 2.624 ( -2.926 -7.220 -0.261) 7.795 2.624 ( 1.538 -7.112 -0.261) 7.281 2.624 ( -1.538 7.112 -0.261) 7.281 2.624 ( 2.926 7.220 -0.261) 7.795 2.815 ( -1.613 -6.612 -0.787) 6.851 2.815 ( 1.586 -6.610 -0.787) 6.843 2.815 ( -1.586 6.610 -0.787) 6.843 2.815 ( 1.613 6.612 -0.787) 6.851 2.929 ( -3.958 -4.489 3.973) 7.183 2.929 ( 3.957 -4.489 3.973) 7.183 2.929 ( -3.957 4.489 3.973) 7.183 2.929 ( 3.958 4.489 3.973) 7.183 3.187 ( -0.904 -2.375 0.145) 2.546 3.187 ( 0.329 -2.338 0.145) 2.365 3.187 ( -0.329 2.338 0.145) 2.365 3.187 ( 0.904 2.375 0.145) 2.546 3.402 ( -3.834 -2.607 -1.893) 5.008 3.402 ( 1.331 -1.888 -1.893) 2.986 3.402 ( -1.331 1.888 -1.893) 2.986 3.402 ( 3.834 2.607 -1.893) 5.008 3.500 ( -4.188 -4.131 1.327) 6.031 3.500 ( 1.672 -3.658 1.327) 4.235 3.500 ( -1.672 3.658 1.327) 4.235 3.500 ( 4.188 4.131 1.327) 6.031 3.666 ( -1.271 -3.705 3.215) 5.068 3.666 ( 0.804 -3.673 3.215) 4.947 3.666 ( -0.804 3.673 3.215) 4.947 3.666 ( 1.271 3.705 3.215) 5.068 3.937 ( -4.976 -4.012 -1.126) 6.491 3.937 ( 3.470 -3.594 -1.126) 5.121 3.937 ( -3.470 3.594 -1.126) 5.121 3.937 ( 4.976 4.012 -1.126) 6.491 4.099 ( -2.761 -2.361 0.542) 3.673 4.099 ( 2.701 -2.343 0.542) 3.617 4.099 ( -2.701 2.343 0.542) 3.617 4.099 ( 2.761 2.361 0.542) 3.673 4.549 ( -2.173 -2.292 -2.178) 3.836 4.549 ( 0.176 -2.019 -2.178) 2.975 4.549 ( -0.176 2.019 -2.178) 2.975 4.549 ( 2.173 2.292 -2.178) 3.836 4.804 ( -2.351 -1.713 -1.352) 3.208 4.804 ( -0.676 -1.291 -1.352) 1.988 4.804 ( 0.676 1.291 -1.352) 1.988 4.804 ( 2.351 1.713 -1.352) 3.208 5.162 ( -3.798 -1.640 -4.510) 6.120 5.162 ( -2.681 0.938 -4.510) 5.329 5.162 ( 2.681 -0.938 -4.510) 5.329 5.162 ( 3.798 1.640 -4.510) 6.120 5.516 ( -1.362 -8.090 1.498) 8.339 5.516 ( 1.331 -8.089 1.498) 8.333 5.516 ( -1.331 8.089 1.498) 8.333 5.516 ( 1.362 8.090 1.498) 8.339 5.913 ( -1.611 -2.933 -1.099) 3.522 5.913 ( -0.688 -2.842 -1.099) 3.123 5.913 ( 0.688 2.842 -1.099) 3.123 5.913 ( 1.611 2.933 -1.099) 3.522 6.258 ( -2.373 -5.641 0.474) 6.138 6.258 ( 1.904 -5.596 0.474) 5.930 6.258 ( -1.904 5.596 0.474) 5.930 6.258 ( 2.373 5.641 0.474) 6.138 6.388 ( -2.679 -1.809 -0.604) 3.289 6.388 ( 1.203 -1.356 -0.604) 1.911 6.388 ( -1.203 1.356 -0.604) 1.911 6.388 ( 2.679 1.809 -0.604) 3.289 6.770 ( -1.948 -6.830 4.318) 8.312 6.770 ( 1.448 -6.799 4.318) 8.183 6.770 ( -1.448 6.799 4.318) 8.183 6.770 ( 1.948 6.830 4.318) 8.312 7.427 ( -2.421 -2.646 -1.013) 3.727 7.427 ( 2.392 -2.640 -1.013) 3.703 7.427 ( -2.392 2.640 -1.013) 3.703 7.427 ( 2.421 2.646 -1.013) 3.727 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 0.000 0.000 12.965) 12.965 0.853 ( 0.000 0.000 17.131) 17.131 1.077 ( 0.000 0.000 -7.880) 7.880 1.200 ( 0.000 0.000 20.903) 20.903 1.239 ( 0.000 0.000 -1.112) 1.112 1.345 ( 0.000 0.000 6.708) 6.708 1.462 ( 0.000 0.000 9.781) 9.781 1.561 ( 0.000 0.000 -1.982) 1.982 1.591 ( 0.000 0.000 -2.212) 2.212 1.658 ( 0.000 0.000 2.167) 2.167 1.816 ( 0.000 0.000 1.676) 1.676 1.839 ( 0.000 0.000 -5.850) 5.850 1.908 ( 0.000 0.000 -2.297) 2.297 1.939 ( 0.000 0.000 -9.848) 9.848 2.007 ( 0.000 0.000 6.727) 6.727 2.129 ( 0.000 0.000 -3.602) 3.602 2.204 ( 0.000 0.000 4.330) 4.330 2.251 ( 0.000 0.000 -3.612) 3.612 2.259 ( 0.000 0.000 1.469) 1.469 2.260 ( 0.000 0.000 -1.525) 1.525 2.326 ( 0.000 0.000 0.037) 0.037 2.342 ( 0.000 0.000 0.920) 0.920 2.448 ( 0.000 0.000 -11.340) 11.340 2.451 ( 0.000 0.000 -7.491) 7.491 2.558 ( 0.000 0.000 1.047) 1.047 2.633 ( 0.000 0.000 0.882) 0.882 2.660 ( 0.000 0.000 -1.070) 1.070 2.686 ( 0.000 0.000 3.531) 3.531 2.691 ( 0.000 0.000 0.355) 0.355 2.700 ( 0.000 0.000 -0.215) 0.215 2.734 ( 0.000 0.000 -0.397) 0.397 2.740 ( 0.000 0.000 1.804) 1.804 2.854 ( 0.000 0.000 -4.437) 4.437 2.938 ( 0.000 0.000 0.689) 0.689 2.943 ( 0.000 0.000 -0.633) 0.633 2.978 ( 0.000 0.000 -0.814) 0.814 3.037 ( 0.000 0.000 -6.197) 6.197 3.109 ( 0.000 0.000 -9.861) 9.861 3.130 ( 0.000 0.000 -0.492) 0.492 3.147 ( 0.000 0.000 -0.310) 0.310 3.343 ( 0.000 0.000 1.585) 1.585 3.393 ( 0.000 0.000 2.814) 2.814 3.477 ( 0.000 0.000 6.485) 6.485 3.505 ( 0.000 0.000 -3.911) 3.911 3.522 ( 0.000 0.000 -2.340) 2.340 3.552 ( 0.000 0.000 -5.001) 5.001 3.567 ( 0.000 0.000 1.725) 1.725 3.684 ( 0.000 0.000 4.904) 4.904 3.718 ( 0.000 0.000 8.403) 8.403 3.786 ( 0.000 0.000 1.490) 1.490 3.795 ( 0.000 0.000 -3.612) 3.612 3.888 ( 0.000 0.000 5.654) 5.654 3.893 ( 0.000 0.000 -2.849) 2.849 3.902 ( 0.000 0.000 -2.560) 2.560 3.964 ( 0.000 0.000 -2.529) 2.529 4.080 ( 0.000 0.000 1.026) 1.026 4.085 ( 0.000 0.000 1.126) 1.126 4.119 ( 0.000 0.000 -5.434) 5.434 4.230 ( 0.000 0.000 -0.304) 0.304 4.279 ( 0.000 0.000 -1.077) 1.077 4.284 ( 0.000 0.000 -2.642) 2.642 4.309 ( 0.000 0.000 -1.621) 1.621 4.358 ( 0.000 0.000 -0.849) 0.849 4.362 ( 0.000 0.000 -0.146) 0.146 4.754 ( 0.000 0.000 2.085) 2.085 4.769 ( 0.000 0.000 -1.886) 1.886 4.824 ( 0.000 0.000 -1.609) 1.609 4.867 ( 0.000 0.000 -0.052) 0.052 5.081 ( 0.000 0.000 2.938) 2.938 5.081 ( 0.000 0.000 3.239) 3.239 5.232 ( 0.000 0.000 -0.317) 0.317 5.275 ( 0.000 0.000 -4.045) 4.045 5.381 ( 0.000 0.000 2.157) 2.157 5.481 ( 0.000 0.000 -2.620) 2.620 5.787 ( 0.000 0.000 0.902) 0.902 5.846 ( 0.000 0.000 -1.601) 1.601 5.856 ( 0.000 0.000 3.031) 3.031 5.932 ( 0.000 0.000 0.120) 0.120 5.940 ( 0.000 0.000 -0.214) 0.214 5.958 ( 0.000 0.000 -0.009) 0.009 5.969 ( 0.000 0.000 -0.444) 0.444 6.001 ( 0.000 0.000 -3.642) 3.642 6.228 ( 0.000 0.000 3.030) 3.030 6.317 ( 0.000 0.000 -1.813) 1.813 6.328 ( 0.000 0.000 -0.066) 0.066 6.364 ( 0.000 0.000 -1.602) 1.602 6.472 ( 0.000 0.000 7.208) 7.208 6.544 ( 0.000 0.000 3.171) 3.171 6.557 ( 0.000 0.000 2.524) 2.524 6.852 ( 0.000 0.000 -5.508) 5.508 6.985 ( 0.000 0.000 -2.249) 2.249 6.995 ( 0.000 0.000 0.373) 0.373 7.065 ( 0.000 0.000 12.459) 12.459 7.347 ( 0.000 0.000 -1.138) 1.138 7.374 ( 0.000 0.000 1.222) 1.222 7.538 ( 0.000 0.000 -6.369) 6.369 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 8.991 0.000 10.219) 13.611 0.916 ( 5.954 0.000 14.525) 15.698 1.078 ( -2.201 0.000 -3.940) 4.513 1.189 ( -4.983 0.000 2.064) 5.393 1.241 ( 3.605 0.000 18.591) 18.938 1.297 ( -1.380 0.000 9.490) 9.590 1.551 ( 6.840 0.000 4.232) 8.043 1.575 ( 1.364 0.000 -1.644) 2.137 1.610 ( 1.256 0.000 -2.602) 2.889 1.667 ( 0.472 0.000 0.840) 0.964 1.781 ( -2.081 0.000 0.616) 2.170 1.788 ( -4.424 0.000 -5.939) 7.405 1.858 ( -7.710 0.000 -7.427) 10.705 1.864 ( -3.822 0.000 -2.915) 4.807 2.031 ( 2.254 0.000 5.546) 5.987 2.160 ( 2.630 0.000 -3.154) 4.107 2.189 ( -2.398 0.000 -2.016) 3.133 2.196 ( -4.125 0.000 2.779) 4.974 2.255 ( -0.139 0.000 -1.762) 1.768 2.261 ( 1.850 0.000 2.047) 2.759 2.308 ( 2.172 0.000 2.022) 2.967 2.387 ( -6.470 0.000 -4.918) 8.127 2.409 ( 3.727 0.000 0.018) 3.727 2.463 ( 0.973 0.000 -5.596) 5.680 2.566 ( 0.389 0.000 0.887) 0.968 2.593 ( -1.329 0.000 -1.226) 1.808 2.645 ( -2.697 0.000 2.519) 3.691 2.671 ( -4.343 0.000 -0.142) 4.346 2.705 ( 0.019 0.000 -1.820) 1.820 2.754 ( 8.248 0.000 -0.902) 8.297 2.782 ( 3.249 0.000 -1.015) 3.404 2.804 ( 5.678 0.000 -1.777) 5.949 2.823 ( -2.360 0.000 -4.078) 4.712 2.905 ( -1.290 0.000 -0.353) 1.338 2.965 ( -1.200 0.000 -1.866) 2.218 2.994 ( 2.258 0.000 -0.919) 2.438 2.995 ( -2.454 0.000 -3.452) 4.235 3.078 ( -2.527 0.000 -7.310) 7.734 3.152 ( 2.644 0.000 0.885) 2.788 3.227 ( 2.870 0.000 -2.419) 3.754 3.319 ( -0.255 0.000 1.160) 1.188 3.384 ( -5.259 0.000 2.777) 5.947 3.408 ( -8.900 0.000 -1.641) 9.050 3.456 ( 5.285 0.000 2.471) 5.834 3.556 ( -1.770 0.000 -2.306) 2.907 3.562 ( 5.275 0.000 -3.300) 6.222 3.587 ( 0.925 0.000 -0.001) 0.925 3.646 ( -2.179 0.000 5.874) 6.265 3.672 ( -3.654 0.000 5.735) 6.800 3.811 ( -0.953 0.000 1.648) 1.904 3.822 ( 2.155 0.000 -0.667) 2.256 3.861 ( -0.247 0.000 -1.071) 1.099 3.894 ( 0.078 0.000 1.103) 1.106 3.977 ( -0.113 0.000 0.206) 0.235 3.989 ( 6.928 0.000 -2.733) 7.447 4.040 ( -1.337 0.000 -0.223) 1.355 4.093 ( -0.814 0.000 -0.568) 0.993 4.108 ( -0.158 0.000 -3.877) 3.880 4.220 ( -3.638 0.000 -1.071) 3.793 4.232 ( 0.528 0.000 -0.540) 0.755 4.276 ( -0.860 0.000 -2.067) 2.239 4.283 ( -4.325 0.000 -3.813) 5.766 4.360 ( 0.347 0.000 -0.551) 0.651 4.367 ( 0.252 0.000 -0.384) 0.460 4.715 ( 1.067 0.000 1.842) 2.129 4.790 ( -0.485 0.000 -1.259) 1.349 4.901 ( 4.132 0.000 0.222) 4.138 4.920 ( 4.748 0.000 -0.930) 4.839 5.082 ( 0.139 0.000 2.992) 2.995 5.083 ( 0.124 0.000 3.201) 3.203 5.159 ( -4.443 0.000 0.521) 4.474 5.213 ( -4.670 0.000 -2.834) 5.462 5.450 ( 4.116 0.000 1.724) 4.463 5.516 ( 1.470 0.000 -0.608) 1.591 5.822 ( 3.056 0.000 0.212) 3.063 5.886 ( 2.462 0.000 1.646) 2.962 5.930 ( 5.257 0.000 -3.226) 6.168 5.933 ( 0.099 0.000 0.098) 0.139 5.938 ( -0.125 0.000 -0.118) 0.172 5.960 ( 0.173 0.000 -0.115) 0.208 5.967 ( -0.130 0.000 -0.404) 0.425 6.015 ( 3.019 0.000 -2.589) 3.977 6.232 ( 0.707 0.000 2.807) 2.895 6.320 ( 0.925 0.000 -1.984) 2.189 6.333 ( 0.452 0.000 -0.297) 0.541 6.358 ( -0.539 0.000 -1.384) 1.485 6.385 ( -6.706 0.000 5.344) 8.574 6.541 ( -2.331 0.000 1.806) 2.949 6.573 ( 1.841 0.000 3.837) 4.256 6.734 ( -8.993 0.000 -3.433) 9.626 6.946 ( -0.249 0.000 2.742) 2.753 6.984 ( -1.531 0.000 2.451) 2.890 7.181 ( 6.685 0.000 2.789) 7.244 7.330 ( -1.651 0.000 -1.290) 2.096 7.394 ( 2.175 0.000 1.310) 2.539 7.517 ( -2.164 0.000 -3.950) 4.504 ======================= Grid point 72 (27/48) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -9.958 0.000 5.461) 11.357 0.945 ( 9.958 0.000 5.461) 11.357 1.058 ( -7.720 0.000 8.577) 11.540 1.058 ( 7.720 0.000 8.577) 11.540 1.300 ( -0.999 0.000 11.569) 11.612 1.300 ( 0.999 0.000 11.569) 11.612 1.607 ( -1.522 0.000 -1.590) 2.201 1.607 ( 1.522 0.000 -1.590) 2.201 1.675 ( -3.311 0.000 2.278) 4.020 1.675 ( 3.311 0.000 2.278) 4.020 1.718 ( -3.514 0.000 -7.596) 8.369 1.718 ( 3.514 0.000 -7.596) 8.369 1.789 ( -2.992 0.000 -2.487) 3.891 1.789 ( 2.992 0.000 -2.487) 3.891 2.097 ( -4.553 0.000 3.206) 5.568 2.097 ( 4.553 0.000 3.206) 5.568 2.194 ( -0.331 0.000 -3.052) 3.070 2.194 ( 0.331 0.000 -3.052) 3.070 2.267 ( -3.512 0.000 -1.709) 3.906 2.267 ( 3.512 0.000 -1.709) 3.906 2.315 ( -1.924 0.000 3.311) 3.830 2.315 ( 1.924 0.000 3.311) 3.830 2.471 ( -1.503 0.000 -0.568) 1.607 2.471 ( 1.503 0.000 -0.568) 1.607 2.577 ( -0.639 0.000 -0.496) 0.809 2.577 ( 0.639 0.000 -0.496) 0.809 2.602 ( -1.109 0.000 -0.038) 1.110 2.602 ( 1.109 0.000 -0.038) 1.110 2.749 ( -3.503 0.000 -3.974) 5.298 2.749 ( 3.503 0.000 -3.974) 5.298 2.863 ( -3.138 0.000 -2.026) 3.735 2.863 ( 3.138 0.000 -2.026) 3.735 2.879 ( -0.665 0.000 -0.270) 0.717 2.879 ( 0.665 0.000 -0.270) 0.717 2.940 ( -2.545 0.000 -3.520) 4.344 2.940 ( 2.545 0.000 -3.520) 4.344 3.032 ( -1.954 0.000 -2.955) 3.542 3.032 ( 1.954 0.000 -2.955) 3.542 3.221 ( -2.873 0.000 -0.119) 2.875 3.221 ( 2.873 0.000 -0.119) 2.875 3.276 ( -0.367 0.000 0.668) 0.762 3.276 ( 0.367 0.000 0.668) 0.762 3.452 ( -7.028 0.000 -3.230) 7.735 3.452 ( 7.028 0.000 -3.230) 7.735 3.566 ( -5.332 0.000 2.851) 6.046 3.566 ( 5.332 0.000 2.851) 6.046 3.615 ( -1.442 0.000 4.343) 4.576 3.615 ( 1.442 0.000 4.343) 4.576 3.707 ( -6.942 0.000 -1.582) 7.120 3.707 ( 6.942 0.000 -1.582) 7.120 3.869 ( -2.286 0.000 -0.127) 2.290 3.869 ( 2.286 0.000 -0.127) 2.290 3.923 ( -4.104 0.000 3.061) 5.120 3.923 ( 4.104 0.000 3.061) 5.120 4.060 ( -2.085 0.000 -2.016) 2.901 4.060 ( 2.085 0.000 -2.016) 2.901 4.112 ( -2.455 0.000 -4.805) 5.396 4.112 ( 2.455 0.000 -4.805) 5.396 4.182 ( -2.675 0.000 -1.999) 3.340 4.182 ( 2.675 0.000 -1.999) 3.340 4.253 ( -1.357 0.000 -1.226) 1.829 4.253 ( 1.357 0.000 -1.226) 1.829 4.367 ( -0.250 0.000 -0.424) 0.492 4.367 ( 0.250 0.000 -0.424) 0.492 4.761 ( -2.451 0.000 0.460) 2.494 4.761 ( 2.451 0.000 0.460) 2.494 4.964 ( -1.433 0.000 0.447) 1.501 4.964 ( 1.433 0.000 0.447) 1.501 5.084 ( -0.012 0.000 3.104) 3.104 5.084 ( 0.012 0.000 3.104) 3.104 5.131 ( -2.424 0.000 -1.463) 2.831 5.131 ( 2.424 0.000 -1.463) 2.831 5.510 ( -1.855 0.000 1.744) 2.546 5.510 ( 1.855 0.000 1.744) 2.546 5.881 ( -2.535 0.000 -1.508) 2.949 5.881 ( 2.535 0.000 -1.508) 2.949 5.935 ( -0.150 0.000 0.021) 0.152 5.935 ( 0.150 0.000 0.021) 0.152 5.964 ( -0.207 0.000 -0.287) 0.354 5.964 ( 0.207 0.000 -0.287) 0.354 6.030 ( -4.417 0.000 0.940) 4.516 6.030 ( 4.417 0.000 0.940) 4.516 6.273 ( -3.446 0.000 1.700) 3.842 6.273 ( 3.446 0.000 1.700) 3.842 6.345 ( -0.703 0.000 -0.847) 1.101 6.345 ( 0.703 0.000 -0.847) 1.101 6.418 ( -8.734 0.000 -2.305) 9.033 6.418 ( 8.734 0.000 -2.305) 9.033 6.616 ( -2.949 0.000 2.233) 3.699 6.616 ( 2.949 0.000 2.233) 3.699 6.956 ( -1.100 0.000 2.908) 3.109 6.956 ( 1.100 0.000 2.908) 3.109 7.281 ( -3.563 0.000 -0.776) 3.646 7.281 ( 3.563 0.000 -0.776) 3.646 7.456 ( -3.699 0.000 -0.018) 3.699 7.456 ( 3.699 0.000 -0.018) 3.699 ======================= Grid point 75 (28/48) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.000 8.699 10.555) 13.678 0.875 ( 0.000 2.700 18.761) 18.954 1.107 ( 0.000 2.943 -7.136) 7.719 1.352 ( 0.000 0.705 5.014) 5.064 1.367 ( 0.000 15.011 11.813) 19.102 1.415 ( 0.000 15.401 -1.228) 15.450 1.463 ( 0.000 0.717 8.711) 8.740 1.512 ( 0.000 -4.120 -0.366) 4.136 1.630 ( 0.000 2.473 -1.910) 3.125 1.649 ( 0.000 -1.553 0.575) 1.656 1.759 ( 0.000 -5.959 -3.808) 7.072 1.833 ( 0.000 0.217 3.596) 3.603 1.942 ( 0.000 0.428 -8.478) 8.489 1.974 ( 0.000 4.194 -2.204) 4.738 1.997 ( 0.000 -0.989 4.316) 4.428 2.116 ( 0.000 0.403 1.372) 1.430 2.136 ( 0.000 -5.779 -7.089) 9.146 2.222 ( 0.000 0.028 0.537) 0.537 2.279 ( 0.000 -0.743 0.797) 1.089 2.281 ( 0.000 3.532 1.716) 3.927 2.341 ( 0.000 -4.044 -2.781) 4.908 2.360 ( 0.000 4.233 1.099) 4.373 2.365 ( 0.000 1.746 -3.032) 3.499 2.505 ( 0.000 -4.680 0.964) 4.778 2.548 ( 0.000 1.162 -5.141) 5.271 2.557 ( 0.000 -5.340 -0.240) 5.345 2.636 ( 0.000 -3.034 -2.999) 4.266 2.645 ( 0.000 -3.925 0.106) 3.927 2.690 ( 0.000 3.091 -2.859) 4.211 2.743 ( 0.000 0.139 1.096) 1.104 2.757 ( 0.000 3.667 2.105) 4.228 2.813 ( 0.000 0.666 -2.917) 2.992 2.867 ( 0.000 2.026 -4.656) 5.078 2.892 ( 0.000 4.685 -2.832) 5.474 2.940 ( 0.000 1.449 -0.887) 1.699 3.038 ( 0.000 -3.878 -4.027) 5.591 3.085 ( 0.000 7.296 1.935) 7.548 3.141 ( 0.000 3.409 -2.010) 3.957 3.167 ( 0.000 3.525 -1.356) 3.777 3.204 ( 0.000 6.512 -0.760) 6.556 3.377 ( 0.000 -2.155 1.806) 2.812 3.400 ( 0.000 0.706 3.288) 3.363 3.434 ( 0.000 -6.178 3.068) 6.897 3.459 ( 0.000 1.077 2.375) 2.607 3.500 ( 0.000 -2.435 -1.096) 2.670 3.505 ( 0.000 -3.678 2.308) 4.343 3.551 ( 0.000 -0.217 -6.081) 6.085 3.660 ( 0.000 -5.228 6.643) 8.453 3.706 ( 0.000 4.634 -0.170) 4.637 3.777 ( 0.000 -4.157 4.915) 6.437 3.786 ( 0.000 -1.714 -1.508) 2.283 3.807 ( 0.000 -4.263 -3.084) 5.262 3.896 ( 0.000 0.992 1.330) 1.659 3.946 ( 0.000 -0.425 -0.383) 0.573 3.983 ( 0.000 0.929 -1.061) 1.410 4.032 ( 0.000 -3.501 -1.132) 3.679 4.098 ( 0.000 0.835 0.798) 1.155 4.124 ( 0.000 0.123 -1.486) 1.491 4.252 ( 0.000 -0.484 -0.804) 0.938 4.269 ( 0.000 1.048 -0.104) 1.053 4.291 ( 0.000 1.048 -0.615) 1.215 4.325 ( 0.000 3.361 -2.717) 4.322 4.420 ( 0.000 4.084 -2.444) 4.759 4.429 ( 0.000 5.889 -3.671) 6.939 4.741 ( 0.000 -0.912 1.386) 1.659 4.758 ( 0.000 -1.488 -2.473) 2.886 4.788 ( 0.000 -3.171 -1.278) 3.419 4.844 ( 0.000 -2.345 -0.512) 2.401 5.087 ( 0.000 0.218 2.422) 2.432 5.099 ( 0.000 0.899 1.505) 1.753 5.150 ( 0.000 -6.792 1.756) 7.016 5.261 ( 0.000 -2.524 -3.864) 4.615 5.346 ( 0.000 -0.027 0.871) 0.871 5.419 ( 0.000 -2.742 -2.378) 3.630 5.715 ( 0.000 -4.925 0.065) 4.925 5.740 ( 0.000 -6.768 -0.873) 6.824 5.834 ( 0.000 0.087 2.177) 2.179 5.895 ( 0.000 -1.258 -0.379) 1.314 6.002 ( 0.000 1.830 -0.082) 1.832 6.012 ( 0.000 2.717 -0.916) 2.867 6.079 ( 0.000 6.439 -1.057) 6.525 6.128 ( 0.000 7.981 -2.520) 8.370 6.210 ( 0.000 -3.335 3.831) 5.079 6.286 ( 0.000 -1.215 -0.989) 1.567 6.337 ( 0.000 -0.464 -0.717) 0.854 6.362 ( 0.000 1.867 -1.056) 2.145 6.471 ( 0.000 -0.838 5.052) 5.121 6.560 ( 0.000 1.623 3.264) 3.645 6.597 ( 0.000 3.454 1.852) 3.919 6.819 ( 0.000 -3.959 -7.926) 8.860 6.987 ( 0.000 0.369 1.531) 1.574 7.033 ( 0.000 0.623 3.903) 3.952 7.067 ( 0.000 3.332 8.368) 9.007 7.389 ( 0.000 3.599 -1.072) 3.755 7.392 ( 0.000 2.142 0.725) 2.261 7.482 ( 0.000 -4.427 -5.611) 7.147 ======================= Grid point 76 (29/48) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 7.241 5.319 9.724) 13.240 0.941 ( 6.146 3.524 16.355) 17.823 1.102 ( -1.936 2.081 -3.843) 4.780 1.267 ( -7.706 2.949 9.713) 12.745 1.382 ( -0.429 10.773 0.206) 10.783 1.393 ( 1.591 14.049 9.153) 16.843 1.468 ( -1.579 -5.403 -0.456) 5.647 1.503 ( -1.881 -6.636 -0.801) 6.944 1.599 ( 2.455 0.021 1.238) 2.750 1.738 ( 1.709 1.487 1.085) 2.511 1.752 ( 1.260 1.333 -1.937) 2.668 1.823 ( 0.662 2.101 -0.413) 2.242 1.888 ( -4.931 3.502 -6.776) 9.083 1.943 ( -2.371 4.199 -3.064) 5.714 2.026 ( 1.642 -0.734 4.157) 4.529 2.113 ( 1.770 -3.469 -2.552) 4.656 2.154 ( -3.103 -1.897 -1.685) 4.009 2.179 ( -0.422 -2.597 0.234) 2.642 2.240 ( -2.807 2.117 -1.439) 3.799 2.298 ( 2.303 2.932 1.928) 4.197 2.346 ( 1.093 -1.000 -1.449) 2.072 2.369 ( 0.826 2.630 -0.350) 2.779 2.414 ( 0.297 -2.164 -0.249) 2.199 2.478 ( -0.724 -0.006 -1.096) 1.314 2.525 ( 0.259 -2.125 0.681) 2.246 2.550 ( -1.948 -1.253 -2.117) 3.138 2.630 ( -0.625 -1.860 -0.917) 2.166 2.683 ( -0.887 0.394 -0.338) 1.028 2.700 ( 4.843 -2.173 -2.457) 5.850 2.749 ( -1.290 -2.290 -2.032) 3.323 2.782 ( -0.911 2.131 0.401) 2.352 2.800 ( 2.367 0.135 -2.001) 3.102 2.888 ( 0.685 2.984 -2.996) 4.283 2.891 ( 0.413 2.712 -2.670) 3.828 2.928 ( -0.346 2.176 -0.967) 2.407 3.013 ( -0.983 -0.934 -3.581) 3.829 3.106 ( 1.096 7.158 0.270) 7.247 3.130 ( -1.264 4.542 -0.655) 4.760 3.163 ( 2.203 1.988 -0.589) 3.025 3.263 ( 1.088 3.399 -3.446) 4.961 3.308 ( -4.430 -2.338 2.598) 5.643 3.367 ( -5.132 -2.444 0.167) 5.687 3.402 ( -1.187 1.954 0.618) 2.369 3.453 ( 0.032 -5.421 4.791) 7.234 3.507 ( 0.247 -4.199 1.209) 4.377 3.517 ( 3.761 0.947 1.061) 4.021 3.559 ( 0.543 0.043 -5.135) 5.164 3.695 ( 1.228 -0.607 5.324) 5.498 3.717 ( 0.967 3.975 1.401) 4.324 3.748 ( -0.688 -2.495 3.446) 4.309 3.813 ( 0.408 -3.458 -4.749) 5.888 3.837 ( 1.286 -4.688 2.246) 5.355 3.888 ( -1.072 0.840 0.591) 1.485 3.951 ( 0.245 -1.151 -0.782) 1.413 3.992 ( 1.367 -1.187 0.923) 2.032 4.009 ( 0.155 -2.219 -1.336) 2.595 4.092 ( -1.148 -0.100 -1.131) 1.615 4.115 ( -0.413 0.168 -2.002) 2.051 4.201 ( -3.571 -1.051 -1.102) 3.883 4.216 ( -4.867 -2.944 -1.706) 5.939 4.297 ( 0.823 4.479 -1.009) 4.664 4.327 ( -0.265 4.536 -2.136) 5.021 4.412 ( 0.308 4.260 -1.536) 4.539 4.439 ( -0.484 4.806 -3.820) 6.158 4.715 ( 1.236 0.002 1.512) 1.952 4.768 ( 0.097 -1.851 -1.055) 2.133 4.874 ( 3.327 -2.494 -0.437) 4.181 4.889 ( 4.504 -3.404 -1.613) 5.871 5.087 ( 0.141 -0.788 2.012) 2.165 5.100 ( 0.235 0.971 1.245) 1.596 5.133 ( -1.157 -1.794 2.540) 3.318 5.209 ( -4.256 -0.685 -2.650) 5.060 5.379 ( 2.437 -3.513 0.540) 4.310 5.427 ( 0.317 -5.408 -1.370) 5.588 5.748 ( 2.925 -6.084 0.089) 6.751 5.776 ( 2.463 -5.887 -0.717) 6.422 5.842 ( 0.750 -1.381 0.812) 1.769 5.885 ( -1.051 -1.412 -0.545) 1.843 5.996 ( -0.532 1.594 -0.491) 1.750 6.000 ( -0.725 1.501 -0.636) 1.784 6.128 ( 0.590 7.119 -0.788) 7.187 6.142 ( 4.769 5.300 -0.889) 7.185 6.224 ( 2.021 -1.892 2.812) 3.947 6.295 ( 0.490 -0.403 -0.886) 1.089 6.331 ( -0.409 0.051 -0.456) 0.615 6.362 ( -0.009 1.462 -1.162) 1.868 6.413 ( -4.142 1.264 2.822) 5.169 6.558 ( -4.515 0.890 0.407) 4.620 6.596 ( 2.155 2.295 3.510) 4.715 6.720 ( -6.185 -1.073 -3.092) 6.998 6.976 ( 0.563 2.674 3.819) 4.696 7.040 ( -1.863 5.909 3.688) 7.210 7.157 ( 7.524 -3.249 2.499) 8.569 7.366 ( -2.377 2.745 -1.697) 4.008 7.399 ( 0.758 1.397 0.563) 1.686 7.462 ( -1.829 -4.262 -3.308) 5.697 ======================= Grid point 77 (30/48) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -9.231 2.675 4.781) 10.734 0.985 ( 9.231 2.675 4.781) 10.734 1.094 ( -8.974 3.193 12.680) 15.859 1.094 ( 8.974 3.193 12.680) 15.859 1.398 ( -1.062 9.417 2.994) 9.938 1.398 ( 1.062 9.417 2.994) 9.938 1.462 ( -1.177 -8.397 -2.001) 8.712 1.462 ( 1.177 -8.397 -2.001) 8.712 1.682 ( -4.692 -0.042 0.424) 4.711 1.682 ( 4.692 -0.042 0.424) 4.711 1.802 ( -2.691 5.829 -2.570) 6.915 1.802 ( 2.691 5.829 -2.570) 6.915 1.884 ( -3.747 6.327 -3.179) 8.011 1.884 ( 3.747 6.327 -3.179) 8.011 2.077 ( -3.782 -2.076 1.784) 4.669 2.077 ( 3.782 -2.076 1.784) 4.669 2.154 ( -1.767 -2.922 -1.447) 3.708 2.154 ( 1.767 -2.922 -1.447) 3.708 2.262 ( -4.092 0.784 -1.859) 4.562 2.262 ( 4.092 0.784 -1.859) 4.562 2.368 ( -2.315 3.980 2.633) 5.304 2.368 ( 2.315 3.980 2.633) 5.304 2.452 ( -2.946 -3.624 -1.358) 4.864 2.452 ( 2.946 -3.624 -1.358) 4.864 2.529 ( -0.785 -1.525 0.112) 1.719 2.529 ( 0.785 -1.525 0.112) 1.719 2.652 ( -2.893 3.071 -0.845) 4.302 2.652 ( 2.893 3.071 -0.845) 4.302 2.737 ( -1.103 -1.506 -3.012) 3.543 2.737 ( 1.103 -1.506 -3.012) 3.543 2.791 ( -2.932 -2.414 -0.795) 3.880 2.791 ( 2.932 -2.414 -0.795) 3.880 2.904 ( -1.515 1.250 -1.023) 2.215 2.904 ( 1.515 1.250 -1.023) 2.215 2.962 ( -4.488 1.643 -2.243) 5.280 2.962 ( 4.488 1.643 -2.243) 5.280 3.131 ( -0.828 7.014 -2.186) 7.393 3.131 ( 0.828 7.014 -2.186) 7.393 3.213 ( -1.707 0.044 0.151) 1.714 3.213 ( 1.707 0.044 0.151) 1.714 3.272 ( -1.772 0.087 -0.126) 1.778 3.272 ( 1.772 0.087 -0.126) 1.778 3.461 ( -3.407 0.601 -0.550) 3.503 3.461 ( 3.407 0.601 -0.550) 3.503 3.492 ( -1.938 -5.867 1.053) 6.268 3.492 ( 1.938 -5.867 1.053) 6.268 3.666 ( -5.373 3.393 2.615) 6.871 3.666 ( 5.373 3.393 2.615) 6.871 3.725 ( -1.433 0.899 0.731) 1.843 3.725 ( 1.433 0.899 0.731) 1.843 3.824 ( -1.684 -4.386 1.104) 4.826 3.824 ( 1.684 -4.386 1.104) 4.826 3.910 ( -2.584 -1.059 1.610) 3.224 3.910 ( 2.584 -1.059 1.610) 3.224 4.042 ( -2.837 -1.910 -1.500) 3.734 4.042 ( 2.837 -1.910 -1.500) 3.734 4.089 ( -5.244 -2.465 -3.546) 6.794 4.089 ( 5.244 -2.465 -3.546) 6.794 4.147 ( -1.584 -1.248 -1.602) 2.576 4.147 ( 1.584 -1.248 -1.602) 2.576 4.314 ( -0.866 5.257 -1.651) 5.578 4.314 ( 0.866 5.257 -1.651) 5.578 4.424 ( -0.786 4.318 -1.950) 4.803 4.424 ( 0.786 4.318 -1.950) 4.803 4.754 ( -1.712 -0.559 0.315) 1.829 4.754 ( 1.712 -0.559 0.315) 1.829 4.925 ( -1.223 -3.691 -0.347) 3.904 4.925 ( 1.223 -3.691 -0.347) 3.904 5.109 ( -1.050 -0.085 1.205) 1.601 5.109 ( 1.050 -0.085 1.205) 1.601 5.126 ( -3.092 1.099 0.134) 3.285 5.126 ( 3.092 1.099 0.134) 3.285 5.419 ( -1.278 -6.148 0.181) 6.283 5.419 ( 1.278 -6.148 0.181) 6.283 5.796 ( -0.963 -6.438 -0.159) 6.511 5.796 ( 0.963 -6.438 -0.159) 6.511 5.859 ( -1.197 -1.712 -0.507) 2.149 5.859 ( 1.197 -1.712 -0.507) 2.149 5.990 ( -0.109 0.809 -0.642) 1.038 5.990 ( 0.109 0.809 -0.642) 1.038 6.160 ( -2.067 4.249 2.800) 5.493 6.160 ( 2.067 4.249 2.800) 5.493 6.292 ( -1.204 0.416 -0.996) 1.617 6.292 ( 1.204 0.416 -0.996) 1.617 6.351 ( -1.718 2.723 -0.501) 3.259 6.351 ( 1.718 2.723 -0.501) 3.259 6.411 ( -7.249 -1.012 -1.839) 7.546 6.411 ( 7.249 -1.012 -1.839) 7.546 6.643 ( -2.565 2.581 1.950) 4.128 6.643 ( 2.565 2.581 1.950) 4.128 7.001 ( -1.805 4.450 4.228) 6.398 7.001 ( 1.805 4.450 4.228) 6.398 7.289 ( -5.525 -0.698 -1.416) 5.746 7.289 ( 5.525 -0.698 -1.416) 5.746 7.424 ( -1.759 -1.420 -0.156) 2.266 7.424 ( 1.759 -1.420 -0.156) 2.266 ======================= Grid point 80 (31/48) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 12.580 6.124) 13.991 0.982 ( 0.000 8.593 11.229) 14.140 1.184 ( 0.000 4.858 -4.190) 6.416 1.344 ( 0.000 -3.606 1.131) 3.779 1.413 ( 0.000 -5.592 3.054) 6.372 1.437 ( 0.000 -0.472 0.251) 0.534 1.527 ( 0.000 -9.754 1.156) 9.822 1.613 ( 0.000 -3.256 0.504) 3.295 1.644 ( 0.000 1.245 2.756) 3.024 1.726 ( 0.000 8.010 -0.550) 8.029 1.749 ( 0.000 13.260 -0.054) 13.260 1.819 ( 0.000 3.224 1.937) 3.761 1.984 ( 0.000 4.091 -2.634) 4.866 2.016 ( 0.000 3.538 6.714) 7.589 2.025 ( 0.000 1.486 -1.530) 2.133 2.090 ( 0.000 -0.283 -6.466) 6.472 2.135 ( 0.000 1.092 0.652) 1.272 2.214 ( 0.000 -4.935 0.660) 4.979 2.226 ( 0.000 0.064 0.642) 0.645 2.316 ( 0.000 0.227 -2.746) 2.756 2.334 ( 0.000 1.439 0.779) 1.636 2.372 ( 0.000 -2.453 -2.680) 3.633 2.437 ( 0.000 -0.992 -0.623) 1.171 2.467 ( 0.000 -2.722 -3.548) 4.472 2.505 ( 0.000 -2.731 -0.683) 2.815 2.533 ( 0.000 10.480 0.713) 10.504 2.567 ( 0.000 -3.860 -4.419) 5.867 2.593 ( 0.000 -1.720 -4.260) 4.594 2.681 ( 0.000 -2.983 -3.544) 4.633 2.741 ( 0.000 1.896 -1.927) 2.703 2.843 ( 0.000 2.992 -0.912) 3.128 2.851 ( 0.000 4.750 1.946) 5.133 2.923 ( 0.000 2.507 -1.210) 2.783 2.949 ( 0.000 -2.822 -1.077) 3.021 2.977 ( 0.000 2.555 0.620) 2.629 3.090 ( 0.000 9.651 -1.619) 9.786 3.182 ( 0.000 2.375 1.521) 2.821 3.187 ( 0.000 -4.377 2.446) 5.014 3.193 ( 0.000 -2.714 3.720) 4.604 3.259 ( 0.000 5.182 -0.599) 5.217 3.335 ( 0.000 2.271 -0.436) 2.313 3.362 ( 0.000 -6.581 0.189) 6.584 3.382 ( 0.000 -1.294 4.365) 4.552 3.449 ( 0.000 0.056 1.169) 1.171 3.487 ( 0.000 3.186 -0.182) 3.191 3.509 ( 0.000 -5.036 0.756) 5.092 3.549 ( 0.000 5.107 -2.435) 5.658 3.587 ( 0.000 -0.983 2.743) 2.914 3.664 ( 0.000 -5.639 4.117) 6.982 3.677 ( 0.000 -6.816 -7.084) 9.831 3.778 ( 0.000 -1.261 5.279) 5.428 3.794 ( 0.000 1.415 1.487) 2.053 3.882 ( 0.000 -1.424 0.671) 1.575 3.884 ( 0.000 -3.186 2.130) 3.832 3.988 ( 0.000 0.078 0.921) 0.924 4.005 ( 0.000 -0.431 -0.796) 0.906 4.103 ( 0.000 -0.745 1.089) 1.319 4.114 ( 0.000 -1.313 -0.583) 1.436 4.234 ( 0.000 -1.201 -1.913) 2.259 4.256 ( 0.000 0.098 -2.038) 2.041 4.368 ( 0.000 3.913 -0.530) 3.948 4.392 ( 0.000 2.961 -1.711) 3.420 4.485 ( 0.000 2.823 -4.369) 5.202 4.536 ( 0.000 3.971 -6.209) 7.370 4.696 ( 0.000 -4.235 -1.879) 4.633 4.719 ( 0.000 -3.424 -1.965) 3.948 4.736 ( 0.000 0.417 0.527) 0.672 4.797 ( 0.000 -2.108 -1.479) 2.575 5.048 ( 0.000 -1.373 2.178) 2.575 5.095 ( 0.000 -1.289 0.177) 1.301 5.116 ( 0.000 0.911 -1.683) 1.914 5.180 ( 0.000 -3.908 -4.626) 6.056 5.394 ( 0.000 4.587 1.441) 4.808 5.450 ( 0.000 4.198 -0.781) 4.270 5.626 ( 0.000 -4.947 -0.102) 4.948 5.633 ( 0.000 -3.511 -0.665) 3.574 5.846 ( 0.000 0.892 2.371) 2.533 5.882 ( 0.000 -0.664 0.861) 1.087 5.991 ( 0.000 -2.716 -0.077) 2.717 6.005 ( 0.000 -3.502 -0.604) 3.554 6.155 ( 0.000 3.009 -1.663) 3.438 6.167 ( 0.000 0.799 2.703) 2.819 6.273 ( 0.000 5.524 -5.698) 7.936 6.294 ( 0.000 1.493 -0.912) 1.750 6.339 ( 0.000 1.856 1.086) 2.150 6.359 ( 0.000 -2.299 -0.571) 2.369 6.428 ( 0.000 -3.299 2.549) 4.169 6.607 ( 0.000 2.495 3.062) 3.950 6.668 ( 0.000 3.376 2.504) 4.204 6.698 ( 0.000 -7.543 -7.084) 10.348 6.966 ( 0.000 -4.758 7.406) 8.803 6.972 ( 0.000 -2.655 4.796) 5.482 7.225 ( 0.000 9.845 1.597) 9.974 7.428 ( 0.000 -0.970 -3.344) 3.482 7.445 ( 0.000 2.591 0.159) 2.596 7.447 ( 0.000 1.926 -1.698) 2.568 ======================= Grid point 81 (32/48) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 1.115 6.354 8.947) 11.030 1.093 ( 6.185 10.267 6.424) 13.599 1.143 ( -3.959 3.283 0.674) 5.188 1.293 ( -4.161 -8.499 -0.223) 9.466 1.315 ( -5.800 -7.824 0.644) 9.760 1.359 ( -5.956 4.735 3.686) 8.454 1.563 ( 3.764 -3.993 0.386) 5.501 1.653 ( 0.066 0.825 0.930) 1.245 1.686 ( -1.940 10.632 1.135) 10.867 1.732 ( -1.613 6.021 2.012) 6.550 1.751 ( 6.820 -0.596 1.981) 7.127 1.861 ( 3.904 1.863 -1.816) 4.692 1.938 ( -0.628 1.984 -1.993) 2.881 1.992 ( -2.418 2.582 -3.947) 5.300 2.025 ( -1.000 0.711 1.269) 1.766 2.111 ( 0.645 2.051 -4.014) 4.553 2.128 ( -3.160 -1.332 -2.102) 4.022 2.180 ( -1.044 2.606 -0.989) 2.976 2.270 ( 2.454 0.538 2.400) 3.474 2.288 ( 1.558 -1.900 -2.545) 3.537 2.337 ( -1.386 -0.453 2.357) 2.772 2.358 ( 0.535 -2.252 -2.111) 3.133 2.429 ( -1.691 -1.284 -1.519) 2.610 2.488 ( 1.539 1.480 -2.407) 3.218 2.502 ( -2.349 1.371 -1.391) 3.055 2.554 ( -0.190 -0.491 -2.799) 2.848 2.594 ( 6.092 -0.038 2.536) 6.599 2.645 ( 2.812 -1.355 -2.210) 3.825 2.671 ( 1.217 -1.890 -2.254) 3.183 2.768 ( -1.222 6.390 -1.472) 6.671 2.828 ( 0.265 1.813 -0.235) 1.847 2.830 ( -1.096 2.275 -0.519) 2.579 2.914 ( -3.909 0.645 -3.076) 5.016 2.927 ( 0.143 1.849 1.190) 2.203 2.994 ( 3.127 -0.622 0.911) 3.315 3.082 ( -0.244 9.490 -1.238) 9.574 3.141 ( -3.689 -3.117 4.068) 6.315 3.205 ( 1.998 0.195 -0.489) 2.066 3.237 ( 2.486 -0.926 0.463) 2.693 3.262 ( 0.399 5.994 -0.343) 6.017 3.292 ( -4.679 -3.482 -0.048) 5.833 3.318 ( -1.787 -0.528 2.201) 2.884 3.381 ( -0.351 -2.506 -0.563) 2.593 3.426 ( -3.014 -2.136 -0.677) 3.756 3.471 ( 0.515 3.977 1.681) 4.348 3.515 ( -0.417 -0.045 -0.222) 0.474 3.592 ( 4.069 -1.456 -1.162) 4.475 3.627 ( 3.311 -0.404 4.482) 5.587 3.681 ( 1.913 -5.325 -1.822) 5.944 3.715 ( 1.376 -5.290 0.721) 5.513 3.775 ( -0.451 -0.987 6.527) 6.617 3.798 ( 0.233 1.493 1.507) 2.134 3.877 ( -0.234 -1.002 0.459) 1.127 3.901 ( 1.227 -3.102 1.034) 3.493 3.960 ( -2.208 -0.843 0.518) 2.419 4.001 ( 0.660 0.426 -0.366) 0.866 4.074 ( -3.156 -2.095 -0.659) 3.845 4.104 ( -0.170 -1.561 -1.396) 2.101 4.171 ( -5.141 -0.320 -1.019) 5.251 4.196 ( -4.249 -0.418 -2.242) 4.822 4.388 ( 1.975 4.287 -1.309) 4.898 4.420 ( 1.139 3.971 -2.406) 4.781 4.485 ( 0.050 2.864 -3.142) 4.251 4.515 ( -1.665 2.746 -5.175) 6.091 4.711 ( 2.361 -0.696 -0.077) 2.462 4.740 ( 1.192 -0.612 -1.159) 1.772 4.795 ( 3.389 -4.990 -1.187) 6.148 4.820 ( 1.973 -2.892 -1.841) 3.955 5.057 ( 1.108 -0.731 1.106) 1.728 5.102 ( 0.302 -1.511 0.104) 1.545 5.115 ( 0.124 0.136 -1.110) 1.125 5.163 ( -1.783 -3.140 -3.895) 5.312 5.393 ( 0.088 4.686 1.101) 4.814 5.428 ( -1.703 4.630 -0.402) 4.950 5.635 ( 1.679 -5.533 0.403) 5.796 5.672 ( 1.933 -5.393 -0.920) 5.802 5.837 ( -0.269 0.567 1.238) 1.388 5.875 ( -0.735 -0.176 0.220) 0.787 5.974 ( -1.245 -3.034 -0.513) 3.320 5.987 ( -1.747 -3.237 -1.368) 3.925 6.166 ( 1.598 1.706 1.483) 2.769 6.209 ( 2.159 1.488 0.954) 2.791 6.260 ( 1.210 4.860 -2.623) 5.654 6.317 ( 0.967 0.120 -1.221) 1.563 6.339 ( -0.268 2.424 0.422) 2.475 6.358 ( 0.280 -2.100 -0.786) 2.259 6.401 ( -2.084 -2.710 1.180) 3.617 6.536 ( -7.653 -3.679 -2.333) 8.806 6.664 ( 3.166 4.970 3.722) 6.970 6.733 ( 0.674 2.988 -0.258) 3.074 6.987 ( 1.585 -3.011 5.420) 6.399 7.016 ( 2.982 -8.072 6.572) 10.828 7.227 ( 0.995 9.787 -0.380) 9.845 7.394 ( -4.014 1.513 -4.593) 6.285 7.433 ( -0.260 0.315 0.065) 0.413 7.442 ( -0.510 1.800 -0.199) 1.881 ======================= Grid point 82 (33/48) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -7.436 1.173 6.026) 9.642 1.006 ( 7.436 1.173 6.026) 9.642 1.225 ( -4.700 2.570 1.871) 5.674 1.225 ( 4.700 2.570 1.871) 5.674 1.257 ( -1.575 -2.137 3.971) 4.776 1.257 ( 1.575 -2.137 3.971) 4.776 1.631 ( -2.105 -1.042 -1.130) 2.607 1.631 ( 2.105 -1.042 -1.130) 2.607 1.680 ( -1.870 8.229 1.734) 8.615 1.680 ( 1.870 8.229 1.734) 8.615 1.876 ( -4.866 0.059 0.621) 4.906 1.876 ( 4.866 0.059 0.621) 4.906 1.941 ( -1.980 1.630 -4.026) 4.773 1.941 ( 1.980 1.630 -4.026) 4.773 2.054 ( -3.381 -0.978 -2.579) 4.364 2.054 ( 3.381 -0.978 -2.579) 4.364 2.148 ( -2.328 2.783 -1.473) 3.916 2.148 ( 2.328 2.783 -1.473) 3.916 2.278 ( -2.295 0.104 -1.827) 2.935 2.278 ( 2.295 0.104 -1.827) 2.935 2.378 ( -3.624 -1.770 0.090) 4.034 2.378 ( 3.624 -1.770 0.090) 4.034 2.428 ( -4.348 0.822 0.045) 4.426 2.428 ( 4.348 0.822 0.045) 4.426 2.526 ( -2.305 0.890 -0.653) 2.555 2.526 ( 2.305 0.890 -0.653) 2.555 2.693 ( -3.618 2.849 0.118) 4.606 2.693 ( 3.618 2.849 0.118) 4.606 2.705 ( -2.439 -2.485 -0.243) 3.491 2.705 ( 2.439 -2.485 -0.243) 3.491 2.802 ( -2.515 2.845 -1.366) 4.036 2.802 ( 2.515 2.845 -1.366) 4.036 2.929 ( -2.790 1.770 -2.789) 4.324 2.929 ( 2.790 1.770 -2.789) 4.324 3.027 ( -4.034 4.107 4.649) 7.400 3.027 ( 4.034 4.107 4.649) 7.400 3.168 ( -5.461 -1.825 -1.446) 5.937 3.168 ( 5.461 -1.825 -1.446) 5.937 3.260 ( -1.748 0.754 0.802) 2.066 3.260 ( 1.748 0.754 0.802) 2.066 3.294 ( -2.243 2.927 -3.411) 5.023 3.294 ( 2.243 2.927 -3.411) 5.023 3.369 ( -1.962 -3.936 1.162) 4.549 3.369 ( 1.962 -3.936 1.162) 4.549 3.496 ( -1.295 1.339 1.081) 2.154 3.496 ( 1.295 1.339 1.081) 2.154 3.664 ( -2.350 -3.602 0.208) 4.305 3.664 ( 2.350 -3.602 0.208) 4.305 3.715 ( -3.908 -2.249 3.628) 5.787 3.715 ( 3.908 -2.249 3.628) 5.787 3.774 ( -3.085 0.602 3.080) 4.400 3.774 ( 3.085 0.602 3.080) 4.400 3.887 ( -1.474 -0.885 0.888) 1.935 3.887 ( 1.474 -0.885 0.888) 1.935 3.986 ( -4.491 -3.818 -1.577) 6.102 3.986 ( 4.491 -3.818 -1.577) 6.102 4.064 ( -5.089 0.612 -0.721) 5.176 4.064 ( 5.089 0.612 -0.721) 5.176 4.130 ( -2.472 -1.187 -2.021) 3.407 4.130 ( 2.472 -1.187 -2.021) 3.407 4.422 ( -1.046 5.112 -2.457) 5.768 4.422 ( 1.046 5.112 -2.457) 5.768 4.490 ( -0.683 1.999 -2.935) 3.616 4.490 ( 0.683 1.999 -2.935) 3.616 4.749 ( -0.780 0.173 -0.646) 1.028 4.749 ( 0.780 0.173 -0.646) 1.028 4.837 ( -0.825 -4.733 -1.142) 4.938 4.837 ( 0.825 -4.733 -1.142) 4.938 5.093 ( -1.829 -0.571 -1.112) 2.215 5.093 ( 1.829 -0.571 -1.112) 2.215 5.124 ( -1.258 -1.797 -0.944) 2.388 5.124 ( 1.258 -1.797 -0.944) 2.388 5.402 ( -0.825 4.677 0.328) 4.761 5.402 ( 0.825 4.677 0.328) 4.761 5.674 ( -1.619 -6.601 0.321) 6.804 5.674 ( 1.619 -6.601 0.321) 6.804 5.853 ( -1.465 0.752 -0.704) 1.791 5.853 ( 1.465 0.752 -0.704) 1.791 5.960 ( -0.354 -3.661 -1.084) 3.835 5.960 ( 0.354 -3.661 -1.084) 3.835 6.204 ( -1.783 2.437 2.329) 3.814 6.204 ( 1.783 2.437 2.329) 3.814 6.317 ( -1.906 2.283 -1.466) 3.316 6.317 ( 1.906 2.283 -1.466) 3.316 6.358 ( -2.765 -3.367 -0.409) 4.376 6.358 ( 2.765 -3.367 -0.409) 4.376 6.395 ( -4.874 -0.493 -1.151) 5.032 6.395 ( 4.874 -0.493 -1.151) 5.032 6.720 ( -1.960 5.863 2.381) 6.625 6.720 ( 1.960 5.863 2.381) 6.625 7.025 ( -1.682 -5.356 6.741) 8.772 7.025 ( 1.682 -5.356 6.741) 8.772 7.294 ( -5.327 4.773 -3.524) 7.974 7.294 ( 5.327 4.773 -3.524) 7.974 7.433 ( -0.285 0.629 -0.228) 0.727 7.433 ( 0.285 0.629 -0.228) 0.727 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.000 -0.412 0.944) 1.030 1.143 ( 0.000 0.412 0.944) 1.030 1.249 ( 0.000 -0.184 3.373) 3.378 1.249 ( 0.000 0.184 3.373) 3.378 1.319 ( 0.000 -6.079 -0.017) 6.079 1.319 ( 0.000 6.079 -0.017) 6.079 1.515 ( 0.000 -5.054 0.279) 5.061 1.515 ( 0.000 5.054 0.279) 5.061 1.692 ( 0.000 -3.794 6.093) 7.178 1.692 ( 0.000 3.794 6.093) 7.178 1.930 ( 0.000 -1.429 -6.138) 6.302 1.930 ( 0.000 1.429 -6.138) 6.302 2.041 ( 0.000 -0.466 0.781) 0.909 2.041 ( 0.000 0.466 0.781) 0.909 2.088 ( 0.000 -1.581 0.685) 1.723 2.088 ( 0.000 1.581 0.685) 1.723 2.138 ( 0.000 -0.181 0.345) 0.390 2.138 ( 0.000 0.181 0.345) 0.390 2.267 ( 0.000 -5.335 1.264) 5.483 2.267 ( 0.000 5.335 1.264) 5.483 2.345 ( 0.000 -0.352 -1.795) 1.829 2.345 ( 0.000 0.352 -1.795) 1.829 2.430 ( 0.000 -0.980 -4.184) 4.297 2.430 ( 0.000 0.980 -4.184) 4.297 2.500 ( 0.000 -1.957 -0.253) 1.973 2.500 ( 0.000 1.957 -0.253) 1.973 2.585 ( 0.000 -1.336 -5.610) 5.767 2.585 ( 0.000 1.336 -5.610) 5.767 2.756 ( 0.000 -2.852 -4.815) 5.596 2.756 ( 0.000 2.852 -4.815) 5.596 2.889 ( 0.000 -1.426 -0.273) 1.452 2.889 ( 0.000 1.426 -0.273) 1.452 2.931 ( 0.000 -1.043 2.293) 2.520 2.931 ( 0.000 1.043 2.293) 2.520 3.037 ( 0.000 -4.778 7.889) 9.223 3.037 ( 0.000 4.778 7.889) 9.223 3.203 ( 0.000 -0.127 1.220) 1.227 3.203 ( 0.000 0.127 1.220) 1.227 3.248 ( 0.000 -3.923 -0.677) 3.981 3.248 ( 0.000 3.923 -0.677) 3.981 3.327 ( 0.000 -1.740 1.751) 2.469 3.327 ( 0.000 1.740 1.751) 2.469 3.396 ( 0.000 -5.271 -2.013) 5.642 3.396 ( 0.000 5.271 -2.013) 5.642 3.514 ( 0.000 -3.129 -0.868) 3.247 3.514 ( 0.000 3.129 -0.868) 3.247 3.580 ( 0.000 -2.038 1.270) 2.401 3.580 ( 0.000 2.038 1.270) 2.401 3.612 ( 0.000 -0.887 -2.611) 2.757 3.612 ( 0.000 0.887 -2.611) 2.757 3.766 ( 0.000 -1.232 7.860) 7.956 3.766 ( 0.000 1.232 7.860) 7.956 3.866 ( 0.000 -0.710 1.499) 1.659 3.866 ( 0.000 0.710 1.499) 1.659 4.001 ( 0.000 -0.431 -0.370) 0.568 4.001 ( 0.000 0.431 -0.370) 0.568 4.085 ( 0.000 -0.565 0.699) 0.899 4.085 ( 0.000 0.565 0.699) 0.899 4.243 ( 0.000 -1.213 -3.616) 3.813 4.243 ( 0.000 1.213 -3.616) 3.813 4.416 ( 0.000 -0.742 -0.559) 0.929 4.416 ( 0.000 0.742 -0.559) 0.929 4.541 ( 0.000 -2.818 -6.394) 6.988 4.541 ( 0.000 2.818 -6.394) 6.988 4.667 ( 0.000 -1.507 -1.236) 1.949 4.667 ( 0.000 1.507 -1.236) 1.949 4.760 ( 0.000 -1.757 -0.978) 2.011 4.760 ( 0.000 1.757 -0.978) 2.011 5.059 ( 0.000 -1.869 0.612) 1.967 5.059 ( 0.000 1.869 0.612) 1.967 5.136 ( 0.000 -1.247 -3.757) 3.959 5.136 ( 0.000 1.247 -3.757) 3.959 5.487 ( 0.000 -3.161 0.350) 3.180 5.487 ( 0.000 3.161 0.350) 3.180 5.578 ( 0.000 -1.629 -0.101) 1.632 5.578 ( 0.000 1.629 -0.101) 1.632 5.864 ( 0.000 -1.011 2.099) 2.330 5.864 ( 0.000 1.011 2.099) 2.330 5.955 ( 0.000 -0.283 -0.197) 0.345 5.955 ( 0.000 0.283 -0.197) 0.345 6.195 ( 0.000 -0.018 0.063) 0.066 6.195 ( 0.000 0.018 0.063) 0.066 6.293 ( 0.000 -0.979 -2.296) 2.496 6.293 ( 0.000 0.979 -2.296) 2.496 6.354 ( 0.000 -2.735 0.495) 2.780 6.354 ( 0.000 2.735 0.495) 2.780 6.494 ( 0.000 -9.787 -4.457) 10.754 6.494 ( 0.000 9.787 -4.457) 10.754 6.691 ( 0.000 -1.806 4.579) 4.922 6.691 ( 0.000 1.806 4.579) 4.922 6.919 ( 0.000 -1.042 4.454) 4.574 6.919 ( 0.000 1.042 4.454) 4.574 7.381 ( 0.000 -5.390 0.234) 5.395 7.381 ( 0.000 5.390 0.234) 5.395 7.468 ( 0.000 -0.247 -1.473) 1.494 7.468 ( 0.000 0.247 -1.473) 1.494 ======================= Grid point 87 (35/48) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -3.203 -9.873 1.843) 10.542 1.072 ( -3.203 9.873 1.843) 10.542 1.197 ( -7.079 -3.818 0.901) 8.094 1.197 ( -7.079 3.818 0.901) 8.094 1.363 ( 5.623 -12.733 2.867) 14.212 1.363 ( 5.623 12.733 2.867) 14.212 1.522 ( -1.157 -8.478 3.395) 9.206 1.522 ( -1.157 8.478 3.395) 9.206 1.750 ( 5.005 -1.432 2.556) 5.800 1.750 ( 5.005 1.432 2.556) 5.800 1.898 ( -3.453 -3.476 -3.501) 6.022 1.898 ( -3.453 3.476 -3.501) 6.022 1.976 ( -1.267 -2.702 0.029) 2.985 1.976 ( -1.267 2.702 0.029) 2.985 2.059 ( -2.793 -2.987 -4.359) 5.977 2.059 ( -2.793 2.987 -4.359) 5.977 2.211 ( 0.362 -4.718 -2.857) 5.527 2.211 ( 0.362 4.718 -2.857) 5.527 2.260 ( 1.686 -3.697 0.280) 4.073 2.260 ( 1.686 3.697 0.280) 4.073 2.332 ( 0.692 -2.391 0.504) 2.539 2.332 ( 0.692 2.391 0.504) 2.539 2.437 ( -0.837 -2.599 -1.510) 3.120 2.437 ( -0.837 2.599 -1.510) 3.120 2.528 ( 3.382 -3.313 -0.560) 4.767 2.528 ( 3.382 3.313 -0.560) 4.767 2.603 ( 1.318 -4.232 -2.926) 5.311 2.603 ( 1.318 4.232 -2.926) 5.311 2.797 ( 1.806 -7.647 -3.047) 8.427 2.797 ( 1.806 7.647 -3.047) 8.427 2.851 ( -2.721 -0.880 -0.848) 2.983 2.851 ( -2.721 0.880 -0.848) 2.983 2.935 ( 0.634 -3.839 1.086) 4.040 2.935 ( 0.634 3.839 1.086) 4.040 3.026 ( -0.033 -5.923 6.413) 8.730 3.026 ( -0.033 5.923 6.413) 8.730 3.198 ( -0.863 -2.001 0.647) 2.274 3.198 ( -0.863 2.001 0.647) 2.274 3.250 ( -0.240 -1.847 0.870) 2.055 3.250 ( -0.240 1.847 0.870) 2.055 3.309 ( -1.510 -4.858 0.188) 5.091 3.309 ( -1.510 4.858 0.188) 5.091 3.376 ( -0.769 -3.443 -2.645) 4.409 3.376 ( -0.769 3.443 -2.645) 4.409 3.527 ( -0.048 -3.129 1.357) 3.411 3.527 ( -0.048 3.129 1.357) 3.411 3.575 ( 0.523 -4.866 -2.066) 5.312 3.575 ( 0.523 4.866 -2.066) 5.312 3.656 ( 3.727 -1.387 2.348) 4.618 3.656 ( 3.727 1.387 2.348) 4.618 3.778 ( 0.414 -1.469 7.234) 7.393 3.778 ( 0.414 1.469 7.234) 7.393 3.870 ( 0.665 -0.136 0.930) 1.151 3.870 ( 0.665 0.136 0.930) 1.151 3.985 ( -2.242 -2.584 -1.221) 3.632 3.985 ( -2.242 2.584 -1.221) 3.632 4.062 ( -0.796 -2.067 -0.521) 2.276 4.062 ( -0.796 2.067 -0.521) 2.276 4.183 ( -4.643 -0.918 -2.034) 5.151 4.183 ( -4.643 0.918 -2.034) 5.151 4.445 ( 2.267 -1.313 -1.770) 3.162 4.445 ( 2.267 1.313 -1.770) 3.162 4.528 ( -1.412 -1.378 -4.639) 5.041 4.528 ( -1.412 1.378 -4.639) 5.041 4.710 ( 3.618 -1.367 -1.238) 4.061 4.710 ( 3.618 1.367 -1.238) 4.061 4.774 ( 0.853 -1.700 -1.645) 2.514 4.774 ( 0.853 1.700 -1.645) 2.514 5.067 ( 0.890 -1.512 0.112) 1.758 5.067 ( 0.890 1.512 0.112) 1.758 5.125 ( -1.120 -0.995 -3.244) 3.573 5.125 ( -1.120 0.995 -3.244) 3.573 5.502 ( 1.402 -3.492 0.220) 3.770 5.502 ( 1.402 3.492 0.220) 3.770 5.565 ( -1.192 -3.705 0.183) 3.896 5.565 ( -1.192 3.705 0.183) 3.896 5.861 ( 0.274 -1.573 0.924) 1.844 5.861 ( 0.274 1.573 0.924) 1.844 5.937 ( -1.967 -0.383 -1.095) 2.284 5.937 ( -1.967 0.383 -1.095) 2.284 6.217 ( 2.232 -2.203 0.698) 3.212 6.217 ( 2.232 2.203 0.698) 3.212 6.311 ( 1.354 -1.373 -1.404) 2.385 6.311 ( 1.354 1.373 -1.404) 2.385 6.334 ( -1.608 -3.037 0.160) 3.440 6.334 ( -1.608 3.037 0.160) 3.440 6.436 ( -4.090 -5.957 -2.252) 7.569 6.436 ( -4.090 5.957 -2.252) 7.569 6.767 ( 5.712 -3.310 3.508) 7.476 6.767 ( 5.712 3.310 3.508) 7.476 6.911 ( -1.004 -1.329 4.459) 4.760 6.911 ( -1.004 1.329 4.459) 4.760 7.382 ( 0.303 -5.309 -0.194) 5.321 7.382 ( 0.303 5.309 -0.194) 5.321 7.445 ( -2.108 -1.553 -1.533) 3.034 7.445 ( -2.108 1.553 -1.533) 3.034 ======================= Grid point 89 (36/48) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -3.763 -6.451 1.835) 7.690 1.077 ( 3.584 -6.426 1.835) 7.583 1.077 ( -3.584 6.426 1.835) 7.583 1.077 ( 3.763 6.451 1.835) 7.690 1.465 ( -4.093 -11.758 4.002) 13.078 1.465 ( 3.883 -11.740 4.002) 12.997 1.465 ( -3.883 11.740 4.002) 12.997 1.465 ( 4.093 11.758 4.002) 13.078 1.833 ( -2.541 -4.468 -0.776) 5.199 1.833 ( 1.272 -4.331 -0.776) 4.580 1.833 ( -1.272 4.331 -0.776) 4.580 1.833 ( 2.541 4.468 -0.776) 5.199 1.997 ( -2.756 -3.907 -3.081) 5.687 1.997 ( 2.733 -3.903 -3.081) 5.674 1.997 ( -2.733 3.903 -3.081) 5.674 1.997 ( 2.756 3.907 -3.081) 5.687 2.233 ( -1.877 -4.563 -3.972) 6.334 2.233 ( 1.176 -4.504 -3.972) 6.119 2.233 ( -1.176 4.504 -3.972) 6.119 2.233 ( 1.877 4.563 -3.972) 6.334 2.396 ( -3.078 -2.849 1.581) 4.482 2.396 ( 1.685 -2.541 1.581) 3.435 2.396 ( -1.685 2.541 1.581) 3.435 2.396 ( 3.078 2.849 1.581) 4.482 2.600 ( -2.545 -5.884 -1.247) 6.531 2.600 ( 2.544 -5.884 -1.247) 6.530 2.600 ( -2.544 5.884 -1.247) 6.530 2.600 ( 2.545 5.884 -1.247) 6.531 2.805 ( -1.646 -4.594 -0.332) 4.892 2.805 ( 1.630 -4.593 -0.332) 4.885 2.805 ( -1.630 4.593 -0.332) 4.885 2.805 ( 1.646 4.594 -0.332) 4.892 2.994 ( -3.845 -5.669 1.423) 6.996 2.994 ( 3.230 -5.572 1.423) 6.596 2.994 ( -3.230 5.572 1.423) 6.596 2.994 ( 3.845 5.669 1.423) 6.996 3.212 ( -1.879 -4.643 2.308) 5.515 3.212 ( 0.751 -4.563 2.308) 5.168 3.212 ( -0.751 4.563 2.308) 5.168 3.212 ( 1.879 4.643 2.308) 5.515 3.332 ( -2.978 -1.566 -3.203) 4.645 3.332 ( 0.174 -0.492 -3.203) 3.245 3.332 ( -0.174 0.492 -3.203) 3.245 3.332 ( 2.978 1.566 -3.203) 4.645 3.554 ( -2.032 -5.324 1.846) 5.990 3.554 ( 2.014 -5.323 1.846) 5.983 3.554 ( -2.014 5.323 1.846) 5.983 3.554 ( 2.032 5.324 1.846) 5.990 3.744 ( -3.196 -2.760 4.267) 6.003 3.744 ( -0.603 -2.270 4.267) 4.871 3.744 ( 0.603 2.270 4.267) 4.871 3.744 ( 3.196 2.760 4.267) 6.003 3.913 ( -3.526 -3.219 -0.925) 4.863 3.913 ( 1.846 -2.848 -0.925) 3.518 3.913 ( -1.846 2.848 -0.925) 3.518 3.913 ( 3.526 3.219 -0.925) 4.863 4.096 ( -3.718 -2.112 -1.087) 4.412 4.096 ( 3.669 -2.091 -1.087) 4.360 4.096 ( -3.669 2.091 -1.087) 4.360 4.096 ( 3.718 2.112 -1.087) 4.412 4.491 ( -1.511 -1.713 -2.832) 3.638 4.491 ( -0.673 -1.574 -2.832) 3.309 4.491 ( 0.673 1.574 -2.832) 3.309 4.491 ( 1.511 1.713 -2.832) 3.638 4.769 ( -1.565 -2.135 -1.592) 3.089 4.769 ( 0.931 -2.040 -1.592) 2.750 4.769 ( -0.931 2.040 -1.592) 2.750 4.769 ( 1.565 2.135 -1.592) 3.089 5.095 ( -1.720 -0.810 -1.655) 2.520 5.095 ( -0.627 -0.123 -1.655) 1.774 5.095 ( 0.627 0.123 -1.655) 1.774 5.095 ( 1.720 0.810 -1.655) 2.520 5.535 ( -1.091 -7.799 0.348) 7.882 5.535 ( 0.813 -7.790 0.348) 7.840 5.535 ( -0.813 7.790 0.348) 7.840 5.535 ( 1.091 7.799 0.348) 7.882 5.888 ( -1.504 -2.907 -1.000) 3.422 5.888 ( -0.096 -2.808 -1.000) 2.983 5.888 ( 0.096 2.808 -1.000) 2.983 5.888 ( 1.504 2.907 -1.000) 3.422 6.274 ( -2.627 -4.457 0.934) 5.257 6.274 ( 1.403 -4.317 0.934) 4.634 6.274 ( -1.403 4.317 0.934) 4.634 6.274 ( 2.627 4.457 0.934) 5.257 6.365 ( -3.046 -2.293 -1.383) 4.056 6.365 ( 2.372 -2.085 -1.383) 3.447 6.365 ( -2.372 2.085 -1.383) 3.447 6.365 ( 3.046 2.293 -1.383) 4.056 6.866 ( -1.746 -8.801 4.084) 9.859 6.866 ( 0.253 -8.759 4.084) 9.668 6.866 ( -0.253 8.759 4.084) 9.668 6.866 ( 1.746 8.801 4.084) 9.859 7.402 ( -1.776 -4.221 -1.155) 4.723 7.402 ( 1.678 -4.211 -1.155) 4.678 7.402 ( -1.678 4.211 -1.155) 4.678 7.402 ( 1.776 4.221 -1.155) 4.723 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 0.000 -10.241) 10.241 0.887 ( 0.000 0.000 10.241) 10.241 1.136 ( 0.000 0.000 -9.407) 9.407 1.136 ( 0.000 0.000 9.407) 9.407 1.434 ( 0.000 0.000 -1.096) 1.096 1.434 ( 0.000 0.000 1.096) 1.096 1.552 ( 0.000 0.000 -1.055) 1.055 1.552 ( 0.000 0.000 1.055) 1.055 1.703 ( 0.000 0.000 -10.469) 10.469 1.703 ( 0.000 0.000 10.469) 10.469 1.729 ( 0.000 0.000 -2.747) 2.747 1.729 ( 0.000 0.000 2.747) 2.747 1.858 ( 0.000 0.000 -2.304) 2.304 1.858 ( 0.000 0.000 2.304) 2.304 2.135 ( 0.000 0.000 -4.952) 4.952 2.135 ( 0.000 0.000 4.952) 4.952 2.168 ( 0.000 0.000 -8.453) 8.453 2.168 ( 0.000 0.000 8.453) 8.453 2.288 ( 0.000 0.000 -3.292) 3.292 2.288 ( 0.000 0.000 3.292) 3.292 2.303 ( 0.000 0.000 -5.630) 5.630 2.303 ( 0.000 0.000 5.630) 5.630 2.345 ( 0.000 0.000 -1.792) 1.792 2.345 ( 0.000 0.000 1.792) 1.792 2.587 ( 0.000 0.000 -2.317) 2.317 2.587 ( 0.000 0.000 2.317) 2.317 2.700 ( 0.000 0.000 -2.592) 2.592 2.700 ( 0.000 0.000 2.592) 2.592 2.711 ( 0.000 0.000 -1.439) 1.439 2.711 ( 0.000 0.000 1.439) 1.439 2.782 ( 0.000 0.000 -2.233) 2.233 2.782 ( 0.000 0.000 2.233) 2.233 2.834 ( 0.000 0.000 -9.034) 9.034 2.834 ( 0.000 0.000 9.034) 9.034 2.971 ( 0.000 0.000 -0.266) 0.266 2.971 ( 0.000 0.000 0.266) 0.266 2.974 ( 0.000 0.000 -2.621) 2.621 2.974 ( 0.000 0.000 2.621) 2.621 3.123 ( 0.000 0.000 -0.580) 0.580 3.123 ( 0.000 0.000 0.580) 0.580 3.405 ( 0.000 0.000 -4.588) 4.588 3.405 ( 0.000 0.000 4.588) 4.588 3.442 ( 0.000 0.000 -2.334) 2.334 3.442 ( 0.000 0.000 2.334) 2.334 3.556 ( 0.000 0.000 -1.279) 1.279 3.556 ( 0.000 0.000 1.279) 1.279 3.654 ( 0.000 0.000 -8.790) 8.790 3.654 ( 0.000 0.000 8.790) 8.790 3.816 ( 0.000 0.000 -6.075) 6.075 3.816 ( 0.000 0.000 6.075) 6.075 3.832 ( 0.000 0.000 -2.553) 2.553 3.832 ( 0.000 0.000 2.553) 2.553 3.870 ( 0.000 0.000 -5.853) 5.853 3.870 ( 0.000 0.000 5.853) 5.853 4.003 ( 0.000 0.000 -5.433) 5.433 4.003 ( 0.000 0.000 5.433) 5.433 4.098 ( 0.000 0.000 -0.127) 0.127 4.098 ( 0.000 0.000 0.127) 0.127 4.241 ( 0.000 0.000 -1.362) 1.362 4.241 ( 0.000 0.000 1.362) 1.362 4.279 ( 0.000 0.000 -1.011) 1.011 4.279 ( 0.000 0.000 1.011) 1.011 4.353 ( 0.000 0.000 -0.362) 0.362 4.353 ( 0.000 0.000 0.362) 0.362 4.759 ( 0.000 0.000 -0.823) 0.823 4.759 ( 0.000 0.000 0.823) 0.823 4.838 ( 0.000 0.000 -2.348) 2.348 4.838 ( 0.000 0.000 2.348) 2.348 5.116 ( 0.000 0.000 -0.100) 0.100 5.116 ( 0.000 0.000 0.100) 0.100 5.233 ( 0.000 0.000 -0.595) 0.595 5.233 ( 0.000 0.000 0.595) 0.595 5.429 ( 0.000 0.000 -2.388) 2.388 5.429 ( 0.000 0.000 2.388) 2.388 5.813 ( 0.000 0.000 -1.536) 1.536 5.813 ( 0.000 0.000 1.536) 1.536 5.925 ( 0.000 0.000 -3.558) 3.558 5.925 ( 0.000 0.000 3.558) 3.558 5.935 ( 0.000 0.000 -0.197) 0.197 5.935 ( 0.000 0.000 0.197) 0.197 5.961 ( 0.000 0.000 -0.275) 0.275 5.961 ( 0.000 0.000 0.275) 0.275 6.277 ( 0.000 0.000 -1.984) 1.984 6.277 ( 0.000 0.000 1.984) 1.984 6.336 ( 0.000 0.000 -0.878) 0.878 6.336 ( 0.000 0.000 0.878) 0.878 6.581 ( 0.000 0.000 -0.273) 0.273 6.581 ( 0.000 0.000 0.273) 0.273 6.664 ( 0.000 0.000 -10.235) 10.235 6.664 ( 0.000 0.000 10.235) 10.235 6.991 ( 0.000 0.000 -0.797) 0.797 6.991 ( 0.000 0.000 0.797) 0.797 7.276 ( 0.000 0.000 -6.942) 6.942 7.276 ( 0.000 0.000 6.942) 6.942 7.418 ( 0.000 0.000 -3.791) 3.791 7.418 ( 0.000 0.000 3.791) 3.791 ======================= Grid point 107 (38/48) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 4.461 0.000 -8.284) 9.409 0.940 ( 4.461 0.000 8.284) 9.409 1.147 ( 0.950 0.000 -6.783) 6.849 1.147 ( 0.950 0.000 6.783) 6.849 1.454 ( 1.878 0.000 -1.860) 2.643 1.454 ( 1.878 0.000 1.860) 2.643 1.568 ( 1.502 0.000 -1.046) 1.831 1.568 ( 1.502 0.000 1.046) 1.831 1.655 ( -5.618 0.000 -3.721) 6.738 1.655 ( -5.618 0.000 3.721) 6.738 1.716 ( 0.398 0.000 -2.681) 2.710 1.716 ( 0.398 0.000 2.681) 2.710 1.808 ( -3.966 0.000 -2.169) 4.520 1.808 ( -3.966 0.000 2.169) 4.520 2.148 ( 0.397 0.000 -2.475) 2.507 2.148 ( 0.397 0.000 2.475) 2.507 2.151 ( -1.579 0.000 -5.480) 5.703 2.151 ( -1.579 0.000 5.480) 5.703 2.266 ( -2.227 0.000 -4.149) 4.708 2.266 ( -2.227 0.000 4.149) 4.708 2.315 ( 3.002 0.000 -1.448) 3.333 2.315 ( 3.002 0.000 1.448) 3.333 2.401 ( 4.026 0.000 -0.660) 4.080 2.401 ( 4.026 0.000 0.660) 4.080 2.585 ( -0.344 0.000 -0.544) 0.644 2.585 ( -0.344 0.000 0.544) 0.644 2.675 ( -3.184 0.000 -0.937) 3.319 2.675 ( -3.184 0.000 0.937) 3.319 2.738 ( -3.887 0.000 -3.855) 5.475 2.738 ( -3.887 0.000 3.855) 5.475 2.767 ( 6.017 0.000 -1.520) 6.206 2.767 ( 6.017 0.000 1.520) 6.206 2.826 ( 0.158 0.000 -4.837) 4.839 2.826 ( 0.158 0.000 4.837) 4.839 2.951 ( -1.910 0.000 -0.671) 2.025 2.951 ( -1.910 0.000 0.671) 2.025 2.994 ( 1.134 0.000 -1.220) 1.666 2.994 ( 1.134 0.000 1.220) 1.666 3.176 ( 4.258 0.000 -1.858) 4.646 3.176 ( 4.258 0.000 1.858) 4.646 3.350 ( -5.111 0.000 -2.566) 5.719 3.350 ( -5.111 0.000 2.566) 5.719 3.462 ( -5.943 0.000 -4.207) 7.282 3.462 ( -5.943 0.000 4.207) 7.282 3.503 ( 5.510 0.000 -2.391) 6.007 3.503 ( 5.510 0.000 2.391) 6.007 3.691 ( 2.125 0.000 -5.619) 6.007 3.691 ( 2.125 0.000 5.619) 6.007 3.767 ( -4.795 0.000 -3.742) 6.082 3.767 ( -4.795 0.000 3.742) 6.082 3.822 ( -0.116 0.000 -5.316) 5.317 3.822 ( -0.116 0.000 5.316) 5.317 3.923 ( 3.440 0.000 -4.154) 5.394 3.923 ( 3.440 0.000 4.154) 5.394 4.028 ( 2.494 0.000 -3.672) 4.439 4.028 ( 2.494 0.000 3.672) 4.439 4.069 ( -2.621 0.000 -1.736) 3.144 4.069 ( -2.621 0.000 1.736) 3.144 4.228 ( -4.358 0.000 -1.602) 4.643 4.228 ( -4.358 0.000 1.602) 4.643 4.240 ( -0.091 0.000 -1.237) 1.241 4.240 ( -0.091 0.000 1.237) 1.241 4.358 ( 0.364 0.000 -0.329) 0.490 4.358 ( 0.364 0.000 0.329) 0.490 4.752 ( 0.457 0.000 -1.901) 1.955 4.752 ( 0.457 0.000 1.901) 1.955 4.905 ( 4.570 0.000 -0.761) 4.633 4.905 ( 4.570 0.000 0.761) 4.633 5.118 ( 0.140 0.000 -0.071) 0.157 5.118 ( 0.140 0.000 0.071) 0.157 5.176 ( -4.193 0.000 -1.114) 4.339 5.176 ( -4.193 0.000 1.114) 4.339 5.491 ( 3.990 0.000 -1.802) 4.378 5.491 ( 3.990 0.000 1.802) 4.378 5.848 ( 1.934 0.000 -2.332) 3.029 5.848 ( 1.934 0.000 2.332) 3.029 5.936 ( 0.022 0.000 -0.142) 0.144 5.936 ( 0.022 0.000 0.142) 0.144 5.957 ( 4.431 0.000 -2.870) 5.280 5.957 ( 4.431 0.000 2.870) 5.280 5.961 ( -0.010 0.000 -0.197) 0.197 5.961 ( -0.010 0.000 0.197) 0.197 6.278 ( 0.471 0.000 -1.982) 2.037 6.278 ( 0.471 0.000 1.982) 2.037 6.336 ( -0.050 0.000 -0.622) 0.624 6.336 ( -0.050 0.000 0.622) 0.624 6.514 ( -7.686 0.000 -5.121) 9.236 6.514 ( -7.686 0.000 5.121) 9.236 6.641 ( -0.532 0.000 -3.528) 3.568 6.641 ( -0.532 0.000 3.528) 3.568 6.992 ( 0.105 0.000 -1.338) 1.342 6.992 ( 0.105 0.000 1.338) 1.342 7.276 ( -0.191 0.000 -4.342) 4.346 7.276 ( -0.191 0.000 4.342) 4.346 7.436 ( 1.440 0.000 -3.069) 3.390 7.436 ( 1.440 0.000 3.069) 3.390 ======================= Grid point 109 (39/48) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 -0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.150 ( -0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.358 ( -0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.453 ( -0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.582 ( -0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.626 ( -0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 -0.000) 0.000 2.691 ( -0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.901 ( -0.000 0.000 -0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.212 ( -0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.304 ( -0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.600 ( -0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.682 ( -0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.814 ( -0.000 0.000 0.000) 0.000 3.978 ( -0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.073 ( -0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.162 ( -0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.964 ( 0.000 0.000 0.000) 0.000 4.964 ( 0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 5.960 ( -0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.315 ( -0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.366 ( -0.000 0.000 0.000) 0.000 6.366 ( -0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 7.272 ( 0.000 0.000 0.000) 0.000 7.272 ( 0.000 0.000 0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 115 (40/48) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 5.214 -8.917) 10.330 0.938 ( 0.000 5.214 8.917) 10.330 1.228 ( 0.000 4.760 -13.736) 14.537 1.228 ( 0.000 4.760 13.736) 14.537 1.464 ( 0.000 6.703 -1.485) 6.866 1.464 ( 0.000 6.703 1.485) 6.866 1.538 ( 0.000 -3.282 -1.982) 3.834 1.538 ( 0.000 -3.282 1.982) 3.834 1.677 ( 0.000 -2.599 -0.976) 2.776 1.677 ( 0.000 -2.599 0.976) 2.776 1.737 ( 0.000 2.223 -9.188) 9.453 1.737 ( 0.000 2.223 9.188) 9.453 1.909 ( 0.000 3.329 -3.679) 4.962 1.909 ( 0.000 3.329 3.679) 4.962 2.036 ( 0.000 -2.552 -1.580) 3.001 2.036 ( 0.000 -2.552 1.580) 3.001 2.229 ( 0.000 0.459 -6.667) 6.683 2.229 ( 0.000 0.459 6.667) 6.683 2.276 ( 0.000 -0.489 -4.104) 4.133 2.276 ( 0.000 -0.489 4.104) 4.133 2.304 ( 0.000 0.293 -0.513) 0.591 2.304 ( 0.000 0.293 0.513) 0.591 2.441 ( 0.000 7.586 -6.172) 9.779 2.441 ( 0.000 7.586 6.172) 9.779 2.536 ( 0.000 -4.526 -1.677) 4.827 2.536 ( 0.000 -4.526 1.677) 4.827 2.624 ( 0.000 -5.941 -1.528) 6.134 2.624 ( 0.000 -5.941 1.528) 6.134 2.691 ( 0.000 -4.782 -4.765) 6.751 2.691 ( 0.000 -4.782 4.765) 6.751 2.783 ( 0.000 2.342 -1.351) 2.704 2.783 ( 0.000 2.342 1.351) 2.704 2.846 ( 0.000 5.274 -2.880) 6.009 2.846 ( 0.000 5.274 2.880) 6.009 2.963 ( 0.000 0.566 -2.619) 2.680 2.963 ( 0.000 0.566 2.619) 2.680 3.126 ( 0.000 7.654 -0.008) 7.654 3.126 ( 0.000 7.654 0.008) 7.654 3.154 ( 0.000 4.289 -2.365) 4.898 3.154 ( 0.000 4.289 2.365) 4.898 3.425 ( 0.000 1.530 -3.129) 3.484 3.425 ( 0.000 1.530 3.129) 3.484 3.457 ( 0.000 0.736 -0.345) 0.813 3.457 ( 0.000 0.736 0.345) 0.813 3.490 ( 0.000 -5.864 -0.385) 5.876 3.490 ( 0.000 -5.864 0.385) 5.876 3.624 ( 0.000 -3.727 -8.095) 8.912 3.624 ( 0.000 -3.727 8.095) 8.912 3.735 ( 0.000 -2.197 -1.432) 2.622 3.735 ( 0.000 -2.197 1.432) 2.622 3.841 ( 0.000 -2.606 -1.191) 2.866 3.841 ( 0.000 -2.606 1.191) 2.866 3.915 ( 0.000 2.623 -1.686) 3.118 3.915 ( 0.000 2.623 1.686) 3.118 3.984 ( 0.000 -0.736 -2.314) 2.429 3.984 ( 0.000 -0.736 2.314) 2.429 4.109 ( 0.000 0.138 -0.271) 0.304 4.109 ( 0.000 0.138 0.271) 0.304 4.260 ( 0.000 -1.034 -1.198) 1.582 4.260 ( 0.000 -1.034 1.198) 1.582 4.286 ( 0.000 3.761 -0.880) 3.862 4.286 ( 0.000 3.761 0.880) 3.862 4.389 ( 0.000 2.973 -0.032) 2.973 4.389 ( 0.000 2.973 0.032) 2.973 4.738 ( 0.000 -2.005 -0.545) 2.078 4.738 ( 0.000 -2.005 0.545) 2.078 4.812 ( 0.000 -2.529 -2.341) 3.446 4.812 ( 0.000 -2.529 2.341) 3.446 5.112 ( 0.000 -0.523 -0.136) 0.540 5.112 ( 0.000 -0.523 0.136) 0.540 5.201 ( 0.000 -4.732 -2.604) 5.401 5.201 ( 0.000 -4.732 2.604) 5.401 5.375 ( 0.000 -0.973 -1.860) 2.099 5.375 ( 0.000 -0.973 1.860) 2.099 5.723 ( 0.000 -5.951 -0.663) 5.988 5.723 ( 0.000 -5.951 0.663) 5.988 5.875 ( 0.000 -0.263 -1.594) 1.615 5.875 ( 0.000 -0.263 1.594) 1.615 6.001 ( 0.000 2.183 -0.153) 2.188 6.001 ( 0.000 2.183 0.153) 2.188 6.081 ( 0.000 6.064 -1.284) 6.198 6.081 ( 0.000 6.064 1.284) 6.198 6.263 ( 0.000 -1.932 -1.470) 2.428 6.263 ( 0.000 -1.932 1.470) 2.428 6.341 ( 0.000 1.505 -0.790) 1.700 6.341 ( 0.000 1.505 0.790) 1.700 6.596 ( 0.000 0.224 -1.408) 1.426 6.596 ( 0.000 0.224 1.408) 1.426 6.637 ( 0.000 -1.511 -6.820) 6.985 6.637 ( 0.000 -1.511 6.820) 6.985 7.027 ( 0.000 3.289 -1.514) 3.621 7.027 ( 0.000 3.289 1.514) 3.621 7.285 ( 0.000 -0.419 -9.069) 9.078 7.285 ( 0.000 -0.419 9.069) 9.078 7.409 ( 0.000 0.700 -1.124) 1.324 7.409 ( 0.000 0.700 1.124) 1.324 ======================= Grid point 117 (41/48) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 3.751 4.102 -7.229) 9.119 0.982 ( 3.751 4.102 7.229) 9.119 1.255 ( 2.400 6.270 -11.886) 13.651 1.255 ( 2.400 6.270 11.886) 13.651 1.432 ( -2.948 -0.896 -3.699) 4.814 1.432 ( -2.948 -0.896 3.699) 4.814 1.482 ( -3.458 -3.575 -1.527) 5.203 1.482 ( -3.458 -3.575 1.527) 5.203 1.701 ( -0.875 1.452 -6.658) 6.870 1.701 ( -0.875 1.452 6.658) 6.870 1.754 ( 2.778 5.277 -2.094) 6.321 1.754 ( 2.778 5.277 2.094) 6.321 1.865 ( -2.838 3.063 -3.616) 5.524 1.865 ( -2.838 3.063 3.616) 5.524 2.070 ( 2.180 -3.268 -1.010) 4.056 2.070 ( 2.180 -3.268 1.010) 4.056 2.163 ( -2.840 -1.181 -2.026) 3.683 2.163 ( -2.840 -1.181 2.026) 3.683 2.267 ( -3.071 0.645 -4.271) 5.300 2.267 ( -3.071 0.645 4.271) 5.300 2.350 ( 3.693 1.774 -1.415) 4.334 2.350 ( 3.693 1.774 1.415) 4.334 2.448 ( 1.129 3.495 -2.399) 4.387 2.448 ( 1.129 3.495 2.399) 4.387 2.533 ( -0.110 -3.925 -0.507) 3.959 2.533 ( -0.110 -3.925 0.507) 3.959 2.642 ( 0.466 -3.438 -2.491) 4.271 2.642 ( 0.466 -3.438 2.491) 4.271 2.699 ( 0.725 -1.843 -1.878) 2.729 2.699 ( 0.725 -1.843 1.878) 2.729 2.785 ( 0.343 0.952 -0.502) 1.129 2.785 ( 0.343 0.952 0.502) 1.129 2.856 ( 0.128 3.892 -1.359) 4.124 2.856 ( 0.128 3.892 1.359) 4.124 2.947 ( 0.100 2.153 -1.984) 2.930 2.947 ( 0.100 2.153 1.984) 2.930 3.113 ( -0.957 6.739 -0.421) 6.819 3.113 ( -0.957 6.739 0.421) 6.819 3.191 ( 2.765 2.596 -2.874) 4.758 3.191 ( 2.765 2.596 2.874) 4.758 3.350 ( -6.157 -1.068 -1.447) 6.414 3.350 ( -6.157 -1.068 1.447) 6.414 3.447 ( -2.115 0.784 -4.064) 4.648 3.447 ( -2.115 0.784 4.064) 4.648 3.505 ( 2.866 -3.384 -1.185) 4.590 3.505 ( 2.866 -3.384 1.185) 4.590 3.637 ( 0.849 -2.528 -7.647) 8.099 3.637 ( 0.849 -2.528 7.647) 8.099 3.759 ( 1.589 -0.252 -1.601) 2.270 3.759 ( 1.589 -0.252 1.601) 2.270 3.840 ( -0.652 -0.924 -3.466) 3.646 3.840 ( -0.652 -0.924 3.466) 3.646 3.921 ( 1.032 0.299 -2.231) 2.477 3.921 ( 1.032 0.299 2.231) 2.477 3.992 ( 1.003 -1.641 -1.015) 2.174 3.992 ( 1.003 -1.641 1.015) 2.174 4.083 ( -2.264 0.089 -0.889) 2.434 4.083 ( -2.264 0.089 0.889) 2.434 4.192 ( -4.898 -2.175 -0.670) 5.401 4.192 ( -4.898 -2.175 0.670) 5.401 4.296 ( 0.285 4.431 -0.823) 4.516 4.296 ( 0.285 4.431 0.823) 4.516 4.396 ( 0.526 3.151 -0.395) 3.219 4.396 ( 0.526 3.151 0.395) 3.219 4.743 ( 0.936 -0.937 -1.254) 1.824 4.743 ( 0.936 -0.937 1.254) 1.824 4.869 ( 3.932 -3.517 -0.577) 5.307 4.869 ( 3.932 -3.517 0.577) 5.307 5.111 ( -0.141 -0.832 -0.434) 0.948 5.111 ( -0.141 -0.832 0.434) 0.948 5.176 ( -2.081 -1.306 -1.378) 2.817 5.176 ( -2.081 -1.306 1.378) 2.817 5.399 ( 1.888 -4.863 -1.227) 5.359 5.399 ( 1.888 -4.863 1.227) 5.359 5.758 ( 2.777 -6.045 -0.799) 6.700 5.758 ( 2.777 -6.045 0.799) 6.700 5.866 ( -0.780 -0.945 -1.227) 1.734 5.866 ( -0.780 -0.945 1.227) 1.734 5.991 ( -0.713 1.279 -0.127) 1.470 5.991 ( -0.713 1.279 0.127) 1.470 6.122 ( 4.130 6.310 -0.442) 7.555 6.122 ( 4.130 6.310 0.442) 7.555 6.272 ( 0.691 -1.295 -1.461) 2.071 6.272 ( 0.691 -1.295 1.461) 2.071 6.338 ( -0.205 1.529 -0.904) 1.788 6.338 ( -0.205 1.529 0.904) 1.788 6.504 ( -7.498 -1.282 -4.973) 9.088 6.504 ( -7.498 -1.282 4.973) 9.088 6.654 ( 0.815 1.630 -2.489) 3.085 6.654 ( 0.815 1.630 2.489) 3.085 7.042 ( 1.109 4.974 -2.198) 5.550 7.042 ( 1.109 4.974 2.198) 5.550 7.279 ( -0.640 -1.515 -6.524) 6.728 7.279 ( -0.640 -1.515 6.524) 6.728 7.414 ( 0.491 -0.337 -1.100) 1.251 7.414 ( 0.491 -0.337 1.100) 1.251 ======================= Grid point 119 (42/48) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 3.067 -0.000) 3.067 1.033 ( 0.000 3.067 0.000) 3.067 1.288 ( -0.000 8.557 -0.000) 8.557 1.288 ( 0.000 8.557 -0.000) 8.557 1.410 ( -0.000 -5.155 -0.000) 5.155 1.410 ( 0.000 -5.155 -0.000) 5.155 1.424 ( -0.000 -5.543 0.000) 5.543 1.424 ( 0.000 -5.543 0.000) 5.543 1.674 ( 0.000 3.048 0.000) 3.048 1.674 ( 0.000 3.048 0.000) 3.048 1.807 ( -0.000 6.461 -0.000) 6.461 1.807 ( 0.000 6.461 -0.000) 6.461 1.824 ( -0.000 4.640 0.000) 4.640 1.824 ( 0.000 4.640 0.000) 4.640 2.080 ( -0.000 -3.123 0.000) 3.123 2.080 ( 0.000 -3.123 0.000) 3.123 2.172 ( -0.000 -4.149 0.000) 4.149 2.172 ( 0.000 -4.149 0.000) 4.149 2.201 ( -0.000 2.949 -0.000) 2.949 2.201 ( 0.000 2.949 -0.000) 2.949 2.403 ( -0.000 2.594 -0.000) 2.594 2.403 ( 0.000 2.594 0.000) 2.594 2.452 ( -0.000 -1.133 0.000) 1.133 2.452 ( 0.000 -1.133 0.000) 1.133 2.534 ( 0.000 -3.195 -0.000) 3.195 2.534 ( 0.000 -3.195 0.000) 3.195 2.650 ( -0.000 -1.671 0.000) 1.671 2.650 ( 0.000 -1.671 0.000) 1.671 2.695 ( -0.000 4.925 0.000) 4.925 2.695 ( 0.000 4.925 0.000) 4.925 2.801 ( 0.000 0.132 -0.000) 0.132 2.801 ( 0.000 0.132 0.000) 0.132 2.845 ( -0.000 -4.110 0.000) 4.110 2.845 ( 0.000 -4.110 0.000) 4.110 2.966 ( -0.000 6.765 0.000) 6.765 2.966 ( 0.000 6.765 0.000) 6.765 3.101 ( 0.000 6.109 0.000) 6.109 3.101 ( 0.000 6.109 0.000) 6.109 3.215 ( -0.000 0.528 0.000) 0.528 3.215 ( 0.000 0.528 0.000) 0.528 3.282 ( -0.000 -1.210 0.000) 1.210 3.282 ( 0.000 -1.210 0.000) 1.210 3.417 ( -0.000 3.407 0.000) 3.407 3.417 ( 0.000 3.407 0.000) 3.407 3.544 ( -0.000 -8.465 0.000) 8.465 3.544 ( 0.000 -8.465 0.000) 8.465 3.640 ( -0.000 1.367 0.000) 1.367 3.640 ( 0.000 1.367 0.000) 1.367 3.797 ( 0.000 2.412 -0.000) 2.412 3.797 ( -0.000 2.412 0.000) 2.412 3.807 ( -0.000 0.722 0.000) 0.722 3.807 ( 0.000 0.722 0.000) 0.722 3.945 ( -0.000 -2.796 -0.000) 2.796 3.945 ( 0.000 -2.796 -0.000) 2.796 4.008 ( -0.000 -1.741 0.000) 1.741 4.008 ( 0.000 -1.741 0.000) 1.741 4.054 ( -0.000 -1.235 0.000) 1.235 4.054 ( 0.000 -1.235 0.000) 1.235 4.128 ( -0.000 -2.266 0.000) 2.266 4.128 ( 0.000 -2.266 0.000) 2.266 4.298 ( -0.000 4.934 0.000) 4.934 4.298 ( 0.000 4.934 0.000) 4.934 4.402 ( -0.000 3.268 0.000) 3.268 4.402 ( 0.000 3.268 0.000) 3.268 4.757 ( -0.000 -0.559 0.000) 0.559 4.757 ( 0.000 -0.559 0.000) 0.559 4.916 ( -0.000 -4.258 0.000) 4.258 4.916 ( 0.000 -4.258 0.000) 4.258 5.107 ( 0.000 -1.206 0.000) 1.206 5.107 ( 0.000 -1.206 0.000) 1.206 5.149 ( -0.000 1.347 0.000) 1.347 5.149 ( 0.000 1.347 0.000) 1.347 5.422 ( -0.000 -7.291 0.000) 7.291 5.422 ( 0.000 -7.291 -0.000) 7.291 5.792 ( 0.000 -5.487 0.000) 5.487 5.792 ( 0.000 -5.487 0.000) 5.487 5.855 ( 0.000 -2.118 0.000) 2.118 5.855 ( 0.000 -2.118 0.000) 2.118 5.983 ( -0.000 0.534 -0.000) 0.534 5.983 ( 0.000 0.534 0.000) 0.534 6.201 ( -0.000 7.064 0.000) 7.064 6.201 ( 0.000 7.064 0.000) 7.064 6.276 ( -0.000 -3.628 0.000) 3.628 6.276 ( 0.000 -3.628 0.000) 3.628 6.343 ( 0.000 2.674 0.000) 2.674 6.343 ( 0.000 2.674 0.000) 2.674 6.384 ( -0.000 0.298 0.000) 0.298 6.384 ( 0.000 0.298 0.000) 0.298 6.663 ( 0.000 2.428 0.000) 2.428 6.663 ( 0.000 2.428 0.000) 2.428 7.056 ( -0.000 6.806 -0.000) 6.806 7.056 ( 0.000 6.806 0.000) 6.806 7.269 ( -0.000 -2.766 0.000) 2.766 7.269 ( 0.000 -2.766 0.000) 2.766 7.421 ( 0.000 -1.325 0.000) 1.325 7.421 ( 0.000 -1.325 0.000) 1.325 ======================= Grid point 125 (43/48) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.000 7.433 -5.132) 9.033 1.068 ( 0.000 7.433 5.132) 9.033 1.255 ( 0.000 0.493 -10.940) 10.951 1.255 ( 0.000 0.493 10.940) 10.951 1.428 ( 0.000 -6.216 -0.499) 6.236 1.428 ( 0.000 -6.216 0.499) 6.236 1.575 ( 0.000 -5.385 -2.856) 6.095 1.575 ( 0.000 -5.385 2.856) 6.095 1.708 ( 0.000 11.303 -1.540) 11.407 1.708 ( 0.000 11.303 1.540) 11.407 1.796 ( 0.000 3.448 -9.534) 10.139 1.796 ( 0.000 3.448 9.534) 10.139 1.931 ( 0.000 -0.644 -5.750) 5.786 1.931 ( 0.000 -0.644 5.750) 5.786 2.101 ( 0.000 7.269 -0.327) 7.276 2.101 ( 0.000 7.269 0.327) 7.276 2.221 ( 0.000 -0.492 -5.811) 5.832 2.221 ( 0.000 -0.492 5.811) 5.832 2.249 ( 0.000 -2.388 -0.465) 2.432 2.249 ( 0.000 -2.388 0.465) 2.432 2.301 ( 0.000 -1.499 -0.173) 1.509 2.301 ( 0.000 -1.499 0.173) 1.509 2.461 ( 0.000 -1.774 -0.468) 1.834 2.461 ( 0.000 -1.774 0.468) 1.834 2.494 ( 0.000 -3.306 -0.114) 3.308 2.494 ( 0.000 -3.306 0.114) 3.308 2.550 ( 0.000 -0.992 -0.664) 1.194 2.550 ( 0.000 -0.992 0.664) 1.194 2.664 ( 0.000 2.066 -3.573) 4.127 2.664 ( 0.000 2.066 3.573) 4.127 2.847 ( 0.000 3.556 -1.139) 3.734 2.847 ( 0.000 3.556 1.139) 3.734 2.920 ( 0.000 2.147 -1.398) 2.562 2.920 ( 0.000 2.147 1.398) 2.562 3.043 ( 0.000 7.871 -3.251) 8.516 3.043 ( 0.000 7.871 3.251) 8.516 3.183 ( 0.000 1.618 -0.820) 1.814 3.183 ( 0.000 1.618 0.820) 1.814 3.288 ( 0.000 5.028 -3.208) 5.964 3.288 ( 0.000 5.028 3.208) 5.964 3.334 ( 0.000 -6.748 -4.458) 8.087 3.334 ( 0.000 -6.748 4.458) 8.087 3.458 ( 0.000 -4.987 -3.046) 5.844 3.458 ( 0.000 -4.987 3.046) 5.844 3.472 ( 0.000 2.384 -1.187) 2.663 3.472 ( 0.000 2.384 1.187) 2.663 3.540 ( 0.000 -1.363 -3.126) 3.410 3.540 ( 0.000 -1.363 3.126) 3.410 3.686 ( 0.000 -3.963 -2.793) 4.848 3.686 ( 0.000 -3.963 2.793) 4.848 3.829 ( 0.000 1.889 -0.941) 2.110 3.829 ( 0.000 1.889 0.941) 2.110 3.906 ( 0.000 -2.076 -0.960) 2.287 3.906 ( 0.000 -2.076 0.960) 2.287 4.009 ( 0.000 2.077 -0.422) 2.120 4.009 ( 0.000 2.077 0.422) 2.120 4.098 ( 0.000 -0.687 -0.057) 0.690 4.098 ( 0.000 -0.687 0.057) 0.690 4.215 ( 0.000 -3.787 -0.696) 3.851 4.215 ( 0.000 -3.787 0.696) 3.851 4.367 ( 0.000 3.920 -0.588) 3.964 4.367 ( 0.000 3.920 0.588) 3.964 4.445 ( 0.000 2.221 -1.405) 2.628 4.445 ( 0.000 2.221 1.405) 2.628 4.686 ( 0.000 -3.023 -0.772) 3.120 4.686 ( 0.000 -3.023 0.772) 3.120 4.766 ( 0.000 -1.484 -1.618) 2.196 4.766 ( 0.000 -1.484 1.618) 2.196 5.095 ( 0.000 -1.699 -0.449) 1.757 5.095 ( 0.000 -1.699 0.449) 1.757 5.108 ( 0.000 -2.423 -2.261) 3.314 5.108 ( 0.000 -2.423 2.261) 3.314 5.425 ( 0.000 4.552 -1.475) 4.785 5.425 ( 0.000 4.552 1.475) 4.785 5.624 ( 0.000 -4.201 -0.117) 4.202 5.624 ( 0.000 -4.201 0.117) 4.202 5.885 ( 0.000 0.817 -0.947) 1.251 5.885 ( 0.000 0.817 0.947) 1.251 5.990 ( 0.000 -3.159 -0.329) 3.176 5.990 ( 0.000 -3.159 0.329) 3.176 6.159 ( 0.000 3.342 -1.979) 3.884 6.159 ( 0.000 3.342 1.979) 3.884 6.259 ( 0.000 1.238 -2.389) 2.690 6.259 ( 0.000 1.238 2.389) 2.690 6.349 ( 0.000 -0.731 -0.318) 0.798 6.349 ( 0.000 -0.731 0.318) 0.798 6.523 ( 0.000 -5.679 -6.280) 8.467 6.523 ( 0.000 -5.679 6.280) 8.467 6.682 ( 0.000 4.317 -1.036) 4.439 6.682 ( 0.000 4.317 1.036) 4.439 7.037 ( 0.000 -3.844 -0.718) 3.911 7.037 ( 0.000 -3.844 0.718) 3.911 7.308 ( 0.000 4.692 -6.022) 7.634 7.308 ( 0.000 4.692 6.022) 7.634 7.446 ( 0.000 1.569 -0.082) 1.571 7.446 ( 0.000 1.569 0.082) 1.571 ======================= Grid point 127 (44/48) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.399 3.664 -5.273) 6.433 1.067 ( 0.399 3.664 5.273) 6.433 1.263 ( -2.520 -3.773 -3.917) 5.995 1.263 ( -2.520 -3.773 3.917) 5.995 1.353 ( -0.484 -0.202 -5.138) 5.164 1.353 ( -0.484 -0.202 5.138) 5.164 1.600 ( -2.514 3.213 -4.851) 6.338 1.600 ( -2.514 3.213 4.851) 6.338 1.716 ( 2.175 2.887 -2.435) 4.358 1.716 ( 2.175 2.887 2.435) 4.358 1.845 ( 3.352 3.300 -6.272) 7.840 1.845 ( 3.352 3.300 6.272) 7.840 1.889 ( -2.573 0.800 -3.982) 4.808 1.889 ( -2.573 0.800 3.982) 4.808 2.068 ( -2.509 1.519 -3.338) 4.444 2.068 ( -2.509 1.519 3.338) 4.444 2.141 ( -1.987 -0.562 -2.983) 3.628 2.141 ( -1.987 -0.562 2.983) 3.628 2.278 ( -2.095 0.127 -2.568) 3.317 2.278 ( -2.095 0.127 2.568) 3.317 2.354 ( 4.067 -0.772 -2.153) 4.666 2.354 ( 4.067 -0.772 2.153) 4.666 2.448 ( -2.122 -2.246 -3.033) 4.330 2.448 ( -2.122 -2.246 3.033) 4.330 2.492 ( 2.362 0.006 -2.003) 3.097 2.492 ( 2.362 0.006 2.003) 3.097 2.615 ( 4.127 -1.145 -0.783) 4.354 2.615 ( 4.127 -1.145 0.783) 4.354 2.701 ( 3.063 2.732 -4.283) 5.932 2.701 ( 3.063 2.732 4.283) 5.932 2.820 ( -2.694 2.015 -0.355) 3.383 2.820 ( -2.694 2.015 0.355) 3.383 2.912 ( -1.263 2.942 -1.987) 3.768 2.912 ( -1.263 2.942 1.987) 3.768 3.041 ( 1.264 5.779 -2.702) 6.503 3.041 ( 1.264 5.779 2.702) 6.503 3.191 ( 0.108 3.283 -0.570) 3.334 3.191 ( 0.108 3.283 0.570) 3.334 3.255 ( -3.051 -1.424 -2.037) 3.935 3.255 ( -3.051 -1.424 2.037) 3.935 3.313 ( -1.659 0.792 -2.208) 2.873 3.313 ( -1.659 0.792 2.208) 2.873 3.408 ( -1.947 -5.130 -1.826) 5.783 3.408 ( -1.947 -5.130 1.826) 5.783 3.499 ( 0.880 2.978 -1.121) 3.302 3.499 ( 0.880 2.978 1.121) 3.302 3.576 ( 2.685 -3.065 -2.553) 4.808 3.576 ( 2.685 -3.065 2.553) 4.808 3.734 ( 3.794 -3.357 -2.869) 5.822 3.734 ( 3.794 -3.357 2.869) 5.822 3.835 ( 0.686 2.105 -1.130) 2.486 3.835 ( 0.686 2.105 1.130) 2.486 3.908 ( 0.018 -1.699 -1.196) 2.078 3.908 ( 0.018 -1.699 1.196) 2.078 3.987 ( -2.085 0.341 -1.955) 2.878 3.987 ( -2.085 0.341 1.955) 2.878 4.070 ( -2.147 -1.093 -1.252) 2.715 4.070 ( -2.147 -1.093 1.252) 2.715 4.150 ( -4.662 -2.137 -0.755) 5.184 4.150 ( -4.662 -2.137 0.755) 5.184 4.385 ( 1.087 4.108 -0.909) 4.346 4.385 ( 1.087 4.108 0.909) 4.346 4.451 ( 0.399 2.056 -0.782) 2.236 4.451 ( 0.399 2.056 0.782) 2.236 4.719 ( 2.308 -1.594 -0.930) 2.956 4.719 ( 2.308 -1.594 0.930) 2.956 4.791 ( 2.129 -3.551 -0.889) 4.235 4.791 ( 2.129 -3.551 0.889) 4.235 5.091 ( -0.513 -1.068 -1.396) 1.831 5.091 ( -0.513 -1.068 1.396) 1.831 5.113 ( 0.484 -3.109 -0.919) 3.278 5.113 ( 0.484 -3.109 0.919) 3.278 5.414 ( -0.834 4.826 -0.893) 4.979 5.414 ( -0.834 4.826 0.893) 4.979 5.649 ( 2.049 -5.338 -0.991) 5.803 5.649 ( 2.049 -5.338 0.991) 5.803 5.866 ( -1.561 0.573 -1.159) 2.027 5.866 ( -1.561 0.573 1.159) 2.027 5.968 ( -1.618 -3.421 -0.252) 3.793 5.968 ( -1.618 -3.421 0.252) 3.793 6.191 ( 3.016 2.675 -1.754) 4.396 6.191 ( 3.016 2.675 1.754) 4.396 6.279 ( 1.367 1.836 -2.698) 3.539 6.279 ( 1.367 1.836 2.698) 3.539 6.344 ( -0.269 -1.394 -0.480) 1.499 6.344 ( -0.269 -1.394 0.480) 1.499 6.458 ( -5.062 -3.394 -3.929) 7.251 6.458 ( -5.062 -3.394 3.929) 7.251 6.719 ( 2.408 5.246 -1.492) 5.962 6.719 ( 2.408 5.246 1.492) 5.962 7.071 ( 3.170 -5.659 -1.837) 6.741 7.071 ( 3.170 -5.659 1.837) 6.741 7.280 ( -2.735 5.716 -5.445) 8.354 7.280 ( -2.735 5.716 5.445) 8.354 7.437 ( -0.595 0.981 -0.262) 1.177 7.437 ( -0.595 0.981 0.262) 1.177 ======================= Grid point 129 (45/48) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 0.925 0.000) 0.925 1.078 ( 0.000 0.925 0.000) 0.925 1.210 ( 0.000 -7.666 0.000) 7.666 1.210 ( -0.000 -7.666 0.000) 7.666 1.383 ( 0.000 3.618 0.000) 3.618 1.383 ( 0.000 3.618 0.000) 3.618 1.551 ( -0.000 6.636 -0.000) 6.636 1.551 ( 0.000 6.636 -0.000) 6.636 1.724 ( -0.000 2.446 -0.000) 2.446 1.724 ( 0.000 2.446 -0.000) 2.446 1.871 ( 0.000 -0.555 0.000) 0.555 1.871 ( 0.000 -0.555 0.000) 0.555 1.893 ( -0.000 3.331 -0.000) 3.331 1.893 ( 0.000 3.331 -0.000) 3.331 2.028 ( -0.000 -2.096 0.000) 2.096 2.028 ( 0.000 -2.096 0.000) 2.096 2.151 ( -0.000 1.556 0.000) 1.556 2.151 ( 0.000 1.556 0.000) 1.556 2.232 ( -0.000 -0.786 -0.000) 0.786 2.232 ( 0.000 -0.786 -0.000) 0.786 2.402 ( -0.000 -1.849 0.000) 1.849 2.402 ( 0.000 -1.849 0.000) 1.849 2.418 ( 0.000 -0.037 -0.000) 0.037 2.418 ( -0.000 -0.037 -0.000) 0.037 2.522 ( 0.000 1.711 0.000) 1.711 2.522 ( 0.000 1.711 0.000) 1.711 2.668 ( -0.000 0.101 0.000) 0.101 2.668 ( 0.000 0.101 0.000) 0.101 2.757 ( -0.000 2.874 0.000) 2.874 2.757 ( 0.000 2.874 0.000) 2.874 2.771 ( -0.000 -1.276 -0.000) 1.276 2.771 ( 0.000 -1.276 -0.000) 1.276 2.876 ( -0.000 6.041 0.000) 6.041 2.876 ( 0.000 6.041 0.000) 6.041 3.110 ( -0.000 7.921 -0.000) 7.921 3.110 ( 0.000 7.921 -0.000) 7.921 3.129 ( -0.000 -4.092 0.000) 4.092 3.129 ( 0.000 -4.092 0.000) 4.092 3.254 ( -0.000 2.692 0.000) 2.692 3.254 ( 0.000 2.692 -0.000) 2.692 3.278 ( -0.000 0.576 -0.000) 0.576 3.278 ( 0.000 0.576 -0.000) 0.576 3.390 ( -0.000 -6.724 0.000) 6.724 3.390 ( 0.000 -6.724 0.000) 6.724 3.510 ( -0.000 4.989 0.000) 4.989 3.510 ( 0.000 4.989 0.000) 4.989 3.607 ( 0.000 -3.137 0.000) 3.137 3.607 ( 0.000 -3.137 0.000) 3.137 3.788 ( -0.000 -1.748 0.000) 1.748 3.788 ( 0.000 -1.748 0.000) 1.748 3.844 ( -0.000 0.875 -0.000) 0.875 3.844 ( 0.000 0.875 -0.000) 0.875 3.903 ( -0.000 -1.295 -0.000) 1.295 3.903 ( 0.000 -1.295 -0.000) 1.295 3.954 ( -0.000 -3.410 0.000) 3.410 3.954 ( 0.000 -3.410 0.000) 3.410 4.050 ( -0.000 0.870 0.000) 0.870 4.050 ( 0.000 0.870 0.000) 0.870 4.092 ( -0.000 -1.364 -0.000) 1.364 4.092 ( 0.000 -1.364 -0.000) 1.364 4.397 ( -0.000 4.648 0.000) 4.648 4.397 ( 0.000 4.648 0.000) 4.648 4.455 ( -0.000 1.709 0.000) 1.709 4.455 ( 0.000 1.709 0.000) 1.709 4.745 ( -0.000 -0.529 -0.000) 0.529 4.745 ( 0.000 -0.529 0.000) 0.529 4.819 ( -0.000 -5.136 0.000) 5.136 4.819 ( 0.000 -5.136 0.000) 5.136 5.084 ( 0.000 -0.892 0.000) 0.892 5.084 ( -0.000 -0.892 0.000) 0.892 5.118 ( 0.000 -3.155 -0.000) 3.155 5.118 ( 0.000 -3.155 -0.000) 3.155 5.404 ( -0.000 4.917 0.000) 4.917 5.404 ( 0.000 4.917 0.000) 4.917 5.676 ( -0.000 -6.600 0.000) 6.600 5.676 ( 0.000 -6.600 0.000) 6.600 5.846 ( -0.000 0.611 0.000) 0.611 5.846 ( 0.000 0.611 0.000) 0.611 5.949 ( -0.000 -3.800 0.000) 3.800 5.949 ( 0.000 -3.800 0.000) 3.800 6.246 ( -0.000 0.804 0.000) 0.804 6.246 ( 0.000 0.804 0.000) 0.804 6.279 ( -0.000 2.399 -0.000) 2.399 6.279 ( 0.000 2.399 -0.000) 2.399 6.364 ( -0.000 -1.252 -0.000) 1.252 6.364 ( 0.000 -1.252 -0.000) 1.252 6.373 ( -0.000 -1.234 0.000) 1.234 6.373 ( 0.000 -1.234 0.000) 1.234 6.746 ( 0.000 6.595 0.000) 6.595 6.746 ( -0.000 6.595 0.000) 6.595 7.123 ( 0.000 -10.706 0.000) 10.706 7.123 ( 0.000 -10.706 0.000) 10.706 7.233 ( 0.000 10.104 0.000) 10.104 7.233 ( 0.000 10.104 0.000) 10.104 7.431 ( 0.000 0.407 0.000) 0.407 7.431 ( 0.000 0.407 0.000) 0.407 ======================= Grid point 135 (46/48) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 -0.000 -0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 -0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 -0.000) 0.000 1.839 ( 0.000 0.000 -0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 -0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 -0.000 -0.000) 0.000 2.200 ( 0.000 0.000 -0.000) 0.000 2.242 ( 0.000 -0.000 -0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 -0.000 -0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 -0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 -0.000 0.000) 0.000 2.487 ( 0.000 0.000 -0.000) 0.000 2.498 ( 0.000 -0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 -0.000 -0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 -0.000) 0.000 3.320 ( 0.000 -0.000 0.000) 0.000 3.360 ( 0.000 0.000 -0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 -0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 -0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.877 ( 0.000 -0.000 -0.000) 0.000 3.877 ( 0.000 -0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 -0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 -0.000 -0.000) 0.000 4.153 ( 0.000 -0.000 -0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 -0.000) 0.000 4.460 ( 0.000 0.000 -0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.096 ( 0.000 0.000 -0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 -0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 -0.000) 0.000 6.214 ( 0.000 -0.000 -0.000) 0.000 6.214 ( 0.000 0.000 -0.000) 0.000 6.250 ( 0.000 0.000 0.000) 0.000 6.250 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.441 ( 0.000 -0.000 -0.000) 0.000 6.441 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 7.384 ( 0.000 -0.000 0.000) 0.000 7.384 ( 0.000 0.000 0.000) 0.000 7.449 ( 0.000 -0.000 -0.000) 0.000 7.449 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 139 (47/48) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -2.705 0.000 -0.000) 2.705 1.102 ( -2.705 0.000 0.000) 2.705 1.207 ( -6.709 -0.000 0.000) 6.709 1.207 ( -6.709 -0.000 0.000) 6.709 1.401 ( 6.086 0.000 0.000) 6.086 1.401 ( 6.086 0.000 0.000) 6.086 1.553 ( 1.335 -0.000 0.000) 1.335 1.553 ( 1.335 0.000 0.000) 1.335 1.810 ( -0.680 0.000 -0.000) 0.680 1.810 ( -0.680 0.000 0.000) 0.680 1.829 ( -0.980 -0.000 -0.000) 0.980 1.829 ( -0.980 0.000 0.000) 0.980 1.935 ( 0.570 0.000 -0.000) 0.570 1.935 ( 0.570 0.000 0.000) 0.570 2.075 ( -6.610 0.000 0.000) 6.610 2.075 ( -6.610 0.000 0.000) 6.610 2.130 ( -0.506 0.000 0.000) 0.506 2.130 ( -0.506 0.000 0.000) 0.506 2.276 ( -2.338 0.000 0.000) 2.338 2.276 ( -2.338 0.000 0.000) 2.338 2.359 ( 4.490 0.000 -0.000) 4.490 2.359 ( 4.490 0.000 0.000) 4.490 2.411 ( -0.296 0.000 0.000) 0.296 2.411 ( -0.296 0.000 0.000) 0.296 2.530 ( 4.074 -0.000 -0.000) 4.074 2.530 ( 4.074 0.000 0.000) 4.074 2.566 ( 2.776 -0.000 0.000) 2.776 2.566 ( 2.776 0.000 0.000) 2.776 2.748 ( 4.694 0.000 0.000) 4.694 2.748 ( 4.694 0.000 0.000) 4.694 2.844 ( -3.288 0.000 0.000) 3.288 2.844 ( -3.288 0.000 0.000) 3.288 2.951 ( -0.378 0.000 0.000) 0.378 2.951 ( -0.378 0.000 0.000) 0.378 3.108 ( -4.312 0.000 0.000) 4.312 3.108 ( -4.312 0.000 0.000) 4.312 3.200 ( 0.761 0.000 0.000) 0.761 3.200 ( 0.761 0.000 0.000) 0.761 3.269 ( 0.533 0.000 0.000) 0.533 3.269 ( 0.533 0.000 0.000) 0.533 3.305 ( -2.135 -0.000 0.000) 2.135 3.305 ( -2.135 0.000 0.000) 2.135 3.343 ( -1.722 0.000 0.000) 1.722 3.343 ( -1.722 0.000 0.000) 1.722 3.530 ( 1.465 -0.000 0.000) 1.465 3.530 ( 1.465 0.000 0.000) 1.465 3.547 ( 2.496 0.000 0.000) 2.496 3.547 ( 2.496 0.000 0.000) 2.496 3.697 ( 4.365 0.000 -0.000) 4.365 3.697 ( 4.365 0.000 0.000) 4.365 3.870 ( 0.161 0.000 -0.000) 0.161 3.870 ( 0.161 0.000 0.000) 0.161 3.885 ( 0.802 -0.000 -0.000) 0.802 3.885 ( 0.802 -0.000 0.000) 0.802 3.982 ( -5.787 0.000 0.000) 5.787 3.982 ( -5.787 0.000 0.000) 5.787 4.059 ( -1.242 0.000 0.000) 1.242 4.059 ( -1.242 0.000 0.000) 1.242 4.125 ( -2.599 0.000 0.000) 2.599 4.125 ( -2.599 0.000 0.000) 2.599 4.431 ( 1.365 0.000 0.000) 1.365 4.431 ( 1.365 0.000 0.000) 1.365 4.467 ( 0.187 0.000 0.000) 0.187 4.467 ( 0.187 0.000 0.000) 0.187 4.696 ( 3.513 0.000 0.000) 3.513 4.696 ( 3.513 0.000 0.000) 3.513 4.759 ( 0.272 0.000 0.000) 0.272 4.759 ( 0.272 0.000 0.000) 0.272 5.076 ( 0.362 0.000 0.000) 0.362 5.076 ( 0.362 0.000 0.000) 0.362 5.089 ( -0.563 0.000 -0.000) 0.563 5.089 ( -0.563 0.000 -0.000) 0.563 5.505 ( 1.331 0.000 0.000) 1.331 5.505 ( 1.331 0.000 0.000) 1.331 5.563 ( -0.870 -0.000 0.000) 0.870 5.563 ( -0.870 0.000 0.000) 0.870 5.879 ( -1.036 0.000 0.000) 1.036 5.879 ( -1.036 0.000 0.000) 1.036 5.917 ( -2.347 -0.000 -0.000) 2.347 5.917 ( -2.347 0.000 0.000) 2.347 6.237 ( 2.097 0.000 0.000) 2.097 6.237 ( 2.097 -0.000 0.000) 2.097 6.282 ( 2.798 0.000 0.000) 2.798 6.282 ( 2.798 0.000 0.000) 2.798 6.339 ( -2.064 0.000 0.000) 2.064 6.339 ( -2.064 0.000 0.000) 2.064 6.407 ( -2.830 -0.000 -0.000) 2.830 6.407 ( -2.830 0.000 0.000) 2.830 6.808 ( 5.517 0.000 0.000) 5.517 6.808 ( 5.517 0.000 0.000) 5.517 6.962 ( -1.043 0.000 0.000) 1.043 6.962 ( -1.043 0.000 0.000) 1.043 7.381 ( -0.190 -0.000 0.000) 0.190 7.381 ( -0.190 0.000 0.000) 0.190 7.425 ( -2.072 -0.000 0.000) 2.072 7.425 ( -2.072 0.000 0.000) 2.072 ======================= Grid point 143 (48/48) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -1.403 -2.698 0.000) 3.041 1.104 ( -1.403 -2.698 0.000) 3.041 1.104 ( 1.403 2.698 0.000) 3.041 1.104 ( 1.403 2.698 0.000) 3.041 1.511 ( -1.364 -7.165 0.000) 7.293 1.511 ( -1.364 -7.165 0.000) 7.293 1.511 ( 1.364 7.165 0.000) 7.293 1.511 ( 1.364 7.165 0.000) 7.293 1.810 ( -0.025 -5.046 0.000) 5.046 1.810 ( -0.025 -5.046 0.000) 5.046 1.810 ( 0.025 5.046 0.000) 5.046 1.810 ( 0.025 5.046 0.000) 5.046 1.974 ( -1.510 -3.839 0.000) 4.125 1.974 ( -1.510 -3.839 0.000) 4.125 1.974 ( 1.510 3.839 -0.000) 4.125 1.974 ( 1.510 3.839 0.000) 4.125 2.187 ( -3.663 -1.567 0.000) 3.984 2.187 ( -3.663 -1.567 0.000) 3.984 2.187 ( 3.663 1.567 0.000) 3.984 2.187 ( 3.663 1.567 0.000) 3.984 2.410 ( -0.402 -1.158 0.000) 1.226 2.410 ( -0.402 -1.158 0.000) 1.226 2.410 ( 0.402 1.158 0.000) 1.226 2.410 ( 0.402 1.158 0.000) 1.226 2.590 ( -0.049 -5.235 0.000) 5.235 2.590 ( -0.049 -5.235 0.000) 5.235 2.590 ( 0.049 5.235 0.000) 5.235 2.590 ( 0.049 5.235 0.000) 5.235 2.800 ( -0.670 -0.144 -0.000) 0.686 2.800 ( -0.670 -0.144 0.000) 0.686 2.800 ( 0.670 0.144 0.000) 0.686 2.800 ( 0.670 0.144 0.000) 0.686 3.000 ( -1.958 -6.893 0.000) 7.166 3.000 ( -1.958 -6.893 0.000) 7.166 3.000 ( 1.958 6.893 0.000) 7.166 3.000 ( 1.958 6.893 0.000) 7.166 3.248 ( -1.056 -4.976 0.000) 5.087 3.248 ( -1.056 -4.976 0.000) 5.087 3.248 ( 1.056 4.976 0.000) 5.087 3.248 ( 1.056 4.976 0.000) 5.087 3.296 ( -1.177 -1.539 0.000) 1.938 3.296 ( -1.177 -1.539 0.000) 1.938 3.296 ( 1.177 1.539 0.000) 1.938 3.296 ( 1.177 1.539 0.000) 1.938 3.567 ( -0.316 -1.130 0.000) 1.173 3.567 ( -0.316 -1.130 0.000) 1.173 3.567 ( 0.316 1.130 0.000) 1.173 3.567 ( 0.316 1.130 0.000) 1.173 3.805 ( -4.478 -2.532 0.000) 5.145 3.805 ( -4.478 -2.532 0.000) 5.144 3.805 ( 4.478 2.532 0.000) 5.145 3.805 ( 4.478 2.532 0.000) 5.145 3.904 ( -0.384 -1.361 0.000) 1.414 3.904 ( -0.384 -1.361 0.000) 1.414 3.904 ( 0.384 1.361 0.000) 1.414 3.904 ( 0.384 1.361 0.000) 1.414 4.072 ( -1.571 -0.745 0.000) 1.739 4.072 ( -1.571 -0.745 0.000) 1.739 4.072 ( 1.571 0.745 0.000) 1.739 4.072 ( 1.571 0.745 0.000) 1.739 4.458 ( -0.367 -1.447 0.000) 1.492 4.458 ( -0.367 -1.446 0.000) 1.492 4.458 ( 0.367 1.447 0.000) 1.492 4.458 ( 0.367 1.447 0.000) 1.492 4.751 ( -0.649 -1.524 0.000) 1.656 4.751 ( -0.649 -1.524 0.000) 1.656 4.751 ( 0.649 1.524 0.000) 1.656 4.751 ( 0.649 1.524 0.000) 1.656 5.081 ( -0.045 -0.691 0.000) 0.693 5.081 ( -0.045 -0.691 0.000) 0.693 5.081 ( 0.045 0.691 0.000) 0.693 5.081 ( 0.045 0.691 0.000) 0.693 5.537 ( -0.188 -7.695 0.000) 7.697 5.537 ( -0.188 -7.695 0.000) 7.697 5.537 ( 0.188 7.695 0.000) 7.697 5.537 ( 0.188 7.695 0.000) 7.697 5.877 ( -0.232 -2.783 0.000) 2.793 5.877 ( -0.232 -2.783 0.000) 2.793 5.877 ( 0.232 2.783 0.000) 2.793 5.877 ( 0.232 2.783 0.000) 2.793 6.287 ( -1.384 -2.082 0.000) 2.500 6.287 ( -1.384 -2.082 0.000) 2.500 6.287 ( 1.384 2.082 0.000) 2.500 6.287 ( 1.384 2.082 0.000) 2.500 6.345 ( -2.716 -0.607 0.000) 2.783 6.345 ( -2.716 -0.607 0.000) 2.783 6.345 ( 2.716 0.607 -0.000) 2.783 6.345 ( 2.716 0.607 0.000) 2.783 6.912 ( -0.840 -10.222 0.000) 10.257 6.912 ( -0.840 -10.222 0.000) 10.257 6.912 ( 0.840 10.222 0.000) 10.257 6.912 ( 0.840 10.222 0.000) 10.257 7.388 ( -0.136 -5.271 0.000) 5.273 7.388 ( -0.136 -5.271 0.000) 5.273 7.388 ( 0.136 5.271 0.000) 5.273 7.388 ( 0.136 5.271 0.000) 5.273 =================== 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 3/13824 10.0 91.173 157.529 98.944 0.000 0.000 -0.000 3/13824 20.0 13.949 28.512 15.701 0.000 0.000 -0.000 3/13824 30.0 4.950 10.415 5.770 0.000 0.000 -0.000 3/13824 40.0 2.685 5.707 3.192 0.000 0.000 -0.000 3/13824 50.0 1.799 3.838 2.158 0.000 0.000 -0.000 3/13824 60.0 1.352 2.887 1.627 0.000 0.000 -0.000 3/13824 70.0 1.088 2.324 1.311 0.000 0.000 -0.000 3/13824 80.0 0.915 1.953 1.102 0.000 0.000 -0.000 3/13824 90.0 0.792 1.691 0.954 0.000 0.000 -0.000 3/13824 100.0 0.701 1.494 0.842 0.000 0.000 -0.000 3/13824 110.0 0.629 1.342 0.756 0.000 0.000 -0.000 3/13824 120.0 0.572 1.219 0.686 0.000 0.000 -0.000 3/13824 130.0 0.525 1.118 0.629 0.000 0.000 -0.000 3/13824 140.0 0.485 1.033 0.581 0.000 0.000 -0.000 3/13824 150.0 0.451 0.961 0.540 0.000 0.000 -0.000 3/13824 160.0 0.422 0.899 0.505 0.000 0.000 -0.000 3/13824 170.0 0.397 0.844 0.474 0.000 0.000 -0.000 3/13824 180.0 0.374 0.796 0.447 0.000 0.000 -0.000 3/13824 190.0 0.354 0.753 0.423 0.000 0.000 -0.000 3/13824 200.0 0.336 0.715 0.401 0.000 0.000 -0.000 3/13824 210.0 0.320 0.680 0.382 0.000 0.000 -0.000 3/13824 220.0 0.305 0.649 0.364 0.000 0.000 -0.000 3/13824 230.0 0.292 0.620 0.348 0.000 0.000 -0.000 3/13824 240.0 0.280 0.594 0.333 0.000 0.000 -0.000 3/13824 250.0 0.268 0.570 0.320 0.000 0.000 -0.000 3/13824 260.0 0.258 0.548 0.308 0.000 0.000 -0.000 3/13824 270.0 0.248 0.528 0.296 0.000 0.000 -0.000 3/13824 280.0 0.239 0.509 0.285 0.000 0.000 -0.000 3/13824 290.0 0.231 0.491 0.276 0.000 0.000 -0.000 3/13824 300.0 0.223 0.475 0.266 0.000 0.000 -0.000 3/13824 310.0 0.216 0.460 0.258 0.000 0.000 -0.000 3/13824 320.0 0.210 0.445 0.250 0.000 0.000 -0.000 3/13824 330.0 0.203 0.432 0.242 0.000 0.000 -0.000 3/13824 340.0 0.197 0.419 0.235 0.000 0.000 -0.000 3/13824 350.0 0.192 0.407 0.228 0.000 0.000 -0.000 3/13824 360.0 0.186 0.396 0.222 0.000 0.000 -0.000 3/13824 370.0 0.181 0.385 0.216 0.000 0.000 -0.000 3/13824 380.0 0.176 0.375 0.210 0.000 0.000 -0.000 3/13824 390.0 0.172 0.365 0.205 0.000 0.000 -0.000 3/13824 400.0 0.168 0.356 0.200 0.000 0.000 -0.000 3/13824 410.0 0.164 0.348 0.195 0.000 0.000 -0.000 3/13824 420.0 0.160 0.339 0.190 0.000 0.000 -0.000 3/13824 430.0 0.156 0.331 0.186 0.000 0.000 -0.000 3/13824 440.0 0.152 0.324 0.181 0.000 0.000 -0.000 3/13824 450.0 0.149 0.317 0.177 0.000 0.000 -0.000 3/13824 460.0 0.146 0.310 0.174 0.000 0.000 -0.000 3/13824 470.0 0.143 0.303 0.170 0.000 0.000 -0.000 3/13824 480.0 0.140 0.297 0.166 0.000 0.000 -0.000 3/13824 490.0 0.137 0.291 0.163 0.000 0.000 -0.000 3/13824 500.0 0.134 0.285 0.160 0.000 0.000 -0.000 3/13824 510.0 0.132 0.280 0.157 0.000 0.000 -0.000 3/13824 520.0 0.129 0.274 0.154 0.000 0.000 -0.000 3/13824 530.0 0.127 0.269 0.151 0.000 0.000 -0.000 3/13824 540.0 0.124 0.264 0.148 0.000 0.000 -0.000 3/13824 550.0 0.122 0.259 0.145 0.000 0.000 -0.000 3/13824 560.0 0.120 0.255 0.143 0.000 0.000 -0.000 3/13824 570.0 0.118 0.250 0.140 0.000 0.000 -0.000 3/13824 580.0 0.116 0.246 0.138 0.000 0.000 -0.000 3/13824 590.0 0.114 0.242 0.135 0.000 0.000 -0.000 3/13824 600.0 0.112 0.238 0.133 0.000 0.000 -0.000 3/13824 610.0 0.110 0.234 0.131 0.000 0.000 -0.000 3/13824 620.0 0.108 0.230 0.129 0.000 0.000 -0.000 3/13824 630.0 0.107 0.226 0.127 0.000 0.000 -0.000 3/13824 640.0 0.105 0.223 0.125 0.000 0.000 -0.000 3/13824 650.0 0.103 0.219 0.123 0.000 0.000 -0.000 3/13824 660.0 0.102 0.216 0.121 0.000 0.000 -0.000 3/13824 670.0 0.100 0.213 0.119 0.000 0.000 -0.000 3/13824 680.0 0.099 0.210 0.117 0.000 0.000 -0.000 3/13824 690.0 0.097 0.207 0.116 0.000 0.000 -0.000 3/13824 700.0 0.096 0.204 0.114 0.000 0.000 -0.000 3/13824 710.0 0.095 0.201 0.112 0.000 0.000 -0.000 3/13824 720.0 0.093 0.198 0.111 0.000 0.000 -0.000 3/13824 730.0 0.092 0.195 0.109 0.000 0.000 -0.000 3/13824 740.0 0.091 0.193 0.108 0.000 0.000 -0.000 3/13824 750.0 0.090 0.190 0.106 0.000 0.000 -0.000 3/13824 760.0 0.088 0.188 0.105 0.000 0.000 -0.000 3/13824 770.0 0.087 0.185 0.104 0.000 0.000 -0.000 3/13824 780.0 0.086 0.183 0.102 0.000 0.000 -0.000 3/13824 790.0 0.085 0.181 0.101 0.000 0.000 -0.000 3/13824 800.0 0.084 0.178 0.100 0.000 0.000 -0.000 3/13824 810.0 0.083 0.176 0.099 0.000 0.000 -0.000 3/13824 820.0 0.082 0.174 0.097 0.000 0.000 -0.000 3/13824 830.0 0.081 0.172 0.096 0.000 0.000 -0.000 3/13824 840.0 0.080 0.170 0.095 0.000 0.000 -0.000 3/13824 850.0 0.079 0.168 0.094 0.000 0.000 -0.000 3/13824 860.0 0.078 0.166 0.093 0.000 0.000 -0.000 3/13824 870.0 0.077 0.164 0.092 0.000 0.000 -0.000 3/13824 880.0 0.076 0.162 0.091 0.000 0.000 -0.000 3/13824 890.0 0.076 0.160 0.090 0.000 0.000 -0.000 3/13824 900.0 0.075 0.159 0.089 0.000 0.000 -0.000 3/13824 910.0 0.074 0.157 0.088 0.000 0.000 -0.000 3/13824 920.0 0.073 0.155 0.087 0.000 0.000 -0.000 3/13824 930.0 0.072 0.153 0.086 0.000 0.000 -0.000 3/13824 940.0 0.071 0.152 0.085 0.000 0.000 -0.000 3/13824 950.0 0.071 0.150 0.084 0.000 0.000 -0.000 3/13824 960.0 0.070 0.149 0.083 0.000 0.000 -0.000 3/13824 970.0 0.069 0.147 0.082 0.000 0.000 -0.000 3/13824 980.0 0.069 0.146 0.082 0.000 0.000 -0.000 3/13824 990.0 0.068 0.144 0.081 0.000 0.000 -0.000 3/13824 1000.0 0.067 0.143 0.080 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m466.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:53:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|