----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:17:49]------------------------- 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 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.264413785000000 4.264413785000000 12.762828349999999 b 4.264413785000000 -4.264413785000000 12.762828349999999 c 4.264413785000000 4.264413785000000 -12.762828349999999 Atomic positions (fractional): *1 Pr 0.25583020778124 0.12500000000000 0.63083020778124 140.908 *2 Pr 0.70350409811418 0.09663048985627 0.87930827672936 140.908 *3 Pr 0.91605130394064 0.41605130394064 0.50000000000000 140.908 4 Pr 0.49416979221876 0.62500000000000 0.36916979221876 140.908 5 Pr 0.83394869605936 0.83394869605936 0.00000000000000 140.908 6 Pr 0.53267778687309 0.15336951014373 0.10687360825791 140.908 7 Pr 0.57419582138482 0.46732221312691 0.62069172327064 140.908 8 Pr 0.04649590188582 0.42580417861518 0.89312639174209 140.908 9 Pr 0.84663048985627 0.95350409811418 0.37930827672936 140.908 10 Pr 0.16605130394064 0.16605130394064 0.00000000000000 140.908 11 Pr 0.90336951014373 0.78267778687310 0.60687360825791 140.908 12 Pr 0.87500000000000 0.50583020778124 0.13083020778124 140.908 13 Pr 0.37500000000000 0.74416979221876 0.86916979221876 140.908 14 Pr 0.58394869605936 0.08394869605936 0.50000000000000 140.908 15 Pr 0.17580417861518 0.29649590188582 0.39312639174209 140.908 16 Pr 0.21732221312691 0.82419582138482 0.12069172327064 140.908 *17 S 0.21706638061749 0.47125878316370 0.89568727909233 32.065 *18 S 0.00747931267343 0.10546603344485 0.24800553061253 32.065 19 S 0.57557150407137 0.32137910152515 0.10431272090767 32.065 20 S 0.17442849592863 0.77874121683630 0.24580759745378 32.065 21 S 0.53293361938252 0.92862089847485 0.75419240254622 32.065 22 S 0.85746050283232 0.75947378206090 0.75199446938747 32.065 23 S 0.89253949716768 0.14453396655515 0.40201327922858 32.065 *24 S 0.56629105660555 0.81555986224390 0.91281988601938 32.065 25 S 0.34652882941383 0.43370894339445 0.24926880563835 32.065 26 S 0.74252068732657 0.49052621793910 0.59798672077142 32.065 27 S 0.90273997622452 0.65347117058617 0.08718011398062 32.065 28 S 0.50947378206090 0.10746050283232 0.25199446938747 32.065 29 S 0.85546603344485 0.25747931267343 0.74800553061253 32.065 30 S 0.18444013775610 0.09726002377548 0.75073119436165 32.065 31 S 0.22125878316370 0.46706638061749 0.39568727909234 32.065 32 S 0.89453396655515 0.14253949716768 0.90201327922858 32.065 33 S 0.67862089847485 0.78293361938252 0.25419240254622 32.065 34 S 0.07137910152515 0.82557150407137 0.60431272090767 32.065 35 S 0.24052621793910 0.99252068732657 0.09798672077142 32.065 36 S 0.84726002377548 0.43444013775610 0.25073119436165 32.065 37 S 0.18370894339445 0.59652882941383 0.74926880563835 32.065 38 S 0.52874121683630 0.42442849592863 0.74580759745378 32.065 39 S 0.56555986224390 0.81629105660555 0.41281988601938 32.065 40 S 0.40347117058617 0.15273997622452 0.58718011398062 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.528827570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.528827570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 25.525656699999999 Atomic positions (fractional): *1 Pr 0.75000000000000 0.88083020778124 0.37500000000000 140.908 > 1 *2 Pr 0.63621733423573 0.24309094249364 0.46041315562054 140.908 > 2 *3 Pr 0.00000000000000 0.50000000000000 0.41605130394064 140.908 > 3 4 Pr 0.25000000000000 0.11916979221876 0.37500000000000 140.908 > 4 5 Pr 0.50000000000000 0.50000000000000 0.33394869605936 140.908 > 5 6 Pr 0.86378266576427 0.24309094249364 0.28958684437946 140.908 > 6 7 Pr 0.25690905750636 0.36378266576427 0.21041315562054 140.908 > 7 8 Pr 0.13621733423572 0.75690905750636 0.28958684437946 140.908 > 8 9 Pr 0.74309094249364 0.63621733423573 0.21041315562054 140.908 > 9 10 Pr 0.00000000000000 0.00000000000000 0.16605130394064 140.908 > 10 11 Pr 0.74309094249364 0.86378266576427 0.03958684437946 140.908 > 11 12 Pr 0.38083020778124 0.75000000000000 0.12500000000000 140.908 > 12 13 Pr 0.61916979221876 0.25000000000000 0.12500000000000 140.908 > 13 14 Pr 0.00000000000000 0.50000000000000 0.08394869605936 140.908 > 14 15 Pr 0.25690905750636 0.13621733423572 0.03958684437946 140.908 > 15 16 Pr 0.36378266576427 0.75690905750636 0.46041315562054 140.908 > 16 17 Pr 0.25000000000000 0.38083020778124 0.87500000000000 140.908 > 1 18 Pr 0.13621733423572 0.74309094249364 0.96041315562054 140.908 > 2 19 Pr 0.50000000000000 0.00000000000000 0.91605130394064 140.908 > 3 20 Pr 0.75000000000000 0.61916979221876 0.87500000000000 140.908 > 4 21 Pr 0.00000000000000 0.00000000000000 0.83394869605936 140.908 > 5 22 Pr 0.36378266576427 0.74309094249364 0.78958684437946 140.908 > 6 23 Pr 0.75690905750636 0.86378266576427 0.71041315562054 140.908 > 7 24 Pr 0.63621733423573 0.25690905750636 0.78958684437946 140.908 > 8 25 Pr 0.24309094249364 0.13621733423572 0.71041315562054 140.908 > 9 26 Pr 0.50000000000000 0.50000000000000 0.66605130394064 140.908 > 10 27 Pr 0.24309094249364 0.36378266576427 0.53958684437946 140.908 > 11 28 Pr 0.88083020778124 0.25000000000000 0.62500000000000 140.908 > 12 29 Pr 0.11916979221876 0.75000000000000 0.62500000000000 140.908 > 13 30 Pr 0.50000000000000 0.00000000000000 0.58394869605936 140.908 > 14 31 Pr 0.75690905750636 0.63621733423573 0.53958684437946 140.908 > 15 32 Pr 0.86378266576427 0.25690905750636 0.96041315562054 140.908 > 16 *33 S 0.07493984081928 0.82074743827306 0.39631894234443 32.065 > 17 *34 S 0.67299612569197 0.57500940492055 0.43246990775288 32.065 > 18 35 S 0.92506015918072 0.17925256172694 0.39631894234443 32.065 > 19 36 S 0.42506015918072 0.82074743827306 0.35368105765557 32.065 > 20 37 S 0.57493984081928 0.17925256172694 0.35368105765557 32.065 > 21 38 S 0.32700387430803 0.42499059507945 0.43246990775288 32.065 > 22 39 S 0.82700387430803 0.57500940492055 0.31753009224712 32.065 > 23 *40 S 0.58104434582886 0.33177554019051 0.23451551641504 32.065 > 24 41 S 0.16822445980948 0.08104434582886 0.26548448358496 32.065 > 25 42 S 0.17299612569197 0.42499059507945 0.31753009224712 32.065 > 26 43 S 0.41895565417114 0.66822445980948 0.23451551641504 32.065 > 27 44 S 0.92499059507945 0.32700387430803 0.18246990775288 32.065 > 28 45 S 0.07500940492055 0.67299612569197 0.18246990775288 32.065 > 29 46 S 0.83177554019052 0.91895565417114 0.26548448358496 32.065 > 30 47 S 0.32074743827306 0.07493984081928 0.14631894234443 32.065 > 31 48 S 0.07500940492055 0.82700387430803 0.06753009224712 32.065 > 32 49 S 0.67925256172694 0.57493984081928 0.10368105765557 32.065 > 33 50 S 0.67925256172694 0.92506015918072 0.14631894234443 32.065 > 34 51 S 0.92499059507945 0.17299612569197 0.06753009224712 32.065 > 35 52 S 0.41895565417114 0.83177554019052 0.01548448358496 32.065 > 36 53 S 0.58104434582886 0.16822445980948 0.01548448358496 32.065 > 37 54 S 0.32074743827306 0.42506015918072 0.10368105765557 32.065 > 38 55 S 0.33177554019051 0.08104434582886 0.48451551641504 32.065 > 39 56 S 0.66822445980948 0.91895565417114 0.48451551641504 32.065 > 40 57 S 0.57493984081928 0.32074743827306 0.89631894234443 32.065 > 17 58 S 0.17299612569197 0.07500940492055 0.93246990775288 32.065 > 18 59 S 0.42506015918072 0.67925256172694 0.89631894234443 32.065 > 19 60 S 0.92506015918072 0.32074743827306 0.85368105765557 32.065 > 20 61 S 0.07493984081928 0.67925256172694 0.85368105765557 32.065 > 21 62 S 0.82700387430803 0.92499059507945 0.93246990775288 32.065 > 22 63 S 0.32700387430803 0.07500940492055 0.81753009224712 32.065 > 23 64 S 0.08104434582886 0.83177554019052 0.73451551641504 32.065 > 24 65 S 0.66822445980948 0.58104434582886 0.76548448358496 32.065 > 25 66 S 0.67299612569197 0.92499059507945 0.81753009224712 32.065 > 26 67 S 0.91895565417114 0.16822445980948 0.73451551641504 32.065 > 27 68 S 0.42499059507945 0.82700387430803 0.68246990775288 32.065 > 28 69 S 0.57500940492055 0.17299612569197 0.68246990775288 32.065 > 29 70 S 0.33177554019052 0.41895565417114 0.76548448358496 32.065 > 30 71 S 0.82074743827306 0.57493984081928 0.64631894234443 32.065 > 31 72 S 0.57500940492055 0.32700387430803 0.56753009224712 32.065 > 32 73 S 0.17925256172694 0.07493984081928 0.60368105765557 32.065 > 33 74 S 0.17925256172694 0.42506015918072 0.64631894234443 32.065 > 34 75 S 0.42499059507945 0.67299612569197 0.56753009224712 32.065 > 35 76 S 0.91895565417114 0.33177554019052 0.51548448358496 32.065 > 36 77 S 0.08104434582886 0.66822445980948 0.51548448358496 32.065 > 37 78 S 0.82074743827306 0.92506015918072 0.60368105765557 32.065 > 38 79 S 0.83177554019052 0.58104434582886 0.98451551641504 32.065 > 39 80 S 0.16822445980948 0.41895565417114 0.98451551641504 32.065 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.528827570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.528827570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 25.525656699999999 Atomic positions (fractional): *1 Pr 0.75000000000000 0.88083020778124 0.37500000000000 140.908 > 1 *2 Pr 0.63621733423573 0.24309094249364 0.46041315562054 140.908 > 2 *3 Pr 0.00000000000000 0.50000000000000 0.41605130394064 140.908 > 3 4 Pr 0.25000000000000 0.11916979221876 0.37500000000000 140.908 > 4 5 Pr 0.50000000000000 0.50000000000000 0.33394869605936 140.908 > 5 6 Pr 0.86378266576427 0.24309094249364 0.28958684437946 140.908 > 6 7 Pr 0.25690905750636 0.36378266576427 0.21041315562054 140.908 > 7 8 Pr 0.13621733423572 0.75690905750636 0.28958684437946 140.908 > 8 9 Pr 0.74309094249364 0.63621733423573 0.21041315562054 140.908 > 9 10 Pr 0.00000000000000 0.00000000000000 0.16605130394064 140.908 > 10 11 Pr 0.74309094249364 0.86378266576427 0.03958684437946 140.908 > 11 12 Pr 0.38083020778124 0.75000000000000 0.12500000000000 140.908 > 12 13 Pr 0.61916979221876 0.25000000000000 0.12500000000000 140.908 > 13 14 Pr 0.00000000000000 0.50000000000000 0.08394869605936 140.908 > 14 15 Pr 0.25690905750636 0.13621733423572 0.03958684437946 140.908 > 15 16 Pr 0.36378266576427 0.75690905750636 0.46041315562054 140.908 > 16 17 Pr 0.25000000000000 0.38083020778124 0.87500000000000 140.908 > 1 18 Pr 0.13621733423572 0.74309094249364 0.96041315562054 140.908 > 2 19 Pr 0.50000000000000 0.00000000000000 0.91605130394064 140.908 > 3 20 Pr 0.75000000000000 0.61916979221876 0.87500000000000 140.908 > 4 21 Pr 0.00000000000000 0.00000000000000 0.83394869605936 140.908 > 5 22 Pr 0.36378266576427 0.74309094249364 0.78958684437946 140.908 > 6 23 Pr 0.75690905750636 0.86378266576427 0.71041315562054 140.908 > 7 24 Pr 0.63621733423573 0.25690905750636 0.78958684437946 140.908 > 8 25 Pr 0.24309094249364 0.13621733423572 0.71041315562054 140.908 > 9 26 Pr 0.50000000000000 0.50000000000000 0.66605130394064 140.908 > 10 27 Pr 0.24309094249364 0.36378266576427 0.53958684437946 140.908 > 11 28 Pr 0.88083020778124 0.25000000000000 0.62500000000000 140.908 > 12 29 Pr 0.11916979221876 0.75000000000000 0.62500000000000 140.908 > 13 30 Pr 0.50000000000000 0.00000000000000 0.58394869605936 140.908 > 14 31 Pr 0.75690905750636 0.63621733423573 0.53958684437946 140.908 > 15 32 Pr 0.86378266576427 0.25690905750636 0.96041315562054 140.908 > 16 *33 S 0.07493984081928 0.82074743827306 0.39631894234443 32.065 > 17 *34 S 0.67299612569197 0.57500940492055 0.43246990775288 32.065 > 18 35 S 0.92506015918072 0.17925256172694 0.39631894234443 32.065 > 19 36 S 0.42506015918072 0.82074743827306 0.35368105765557 32.065 > 20 37 S 0.57493984081928 0.17925256172694 0.35368105765557 32.065 > 21 38 S 0.32700387430803 0.42499059507945 0.43246990775288 32.065 > 22 39 S 0.82700387430803 0.57500940492055 0.31753009224712 32.065 > 23 *40 S 0.58104434582886 0.33177554019051 0.23451551641504 32.065 > 24 41 S 0.16822445980948 0.08104434582886 0.26548448358496 32.065 > 25 42 S 0.17299612569197 0.42499059507945 0.31753009224712 32.065 > 26 43 S 0.41895565417114 0.66822445980948 0.23451551641504 32.065 > 27 44 S 0.92499059507945 0.32700387430803 0.18246990775288 32.065 > 28 45 S 0.07500940492055 0.67299612569197 0.18246990775288 32.065 > 29 46 S 0.83177554019052 0.91895565417114 0.26548448358496 32.065 > 30 47 S 0.32074743827306 0.07493984081928 0.14631894234443 32.065 > 31 48 S 0.07500940492055 0.82700387430803 0.06753009224712 32.065 > 32 49 S 0.67925256172694 0.57493984081928 0.10368105765557 32.065 > 33 50 S 0.67925256172694 0.92506015918072 0.14631894234443 32.065 > 34 51 S 0.92499059507945 0.17299612569197 0.06753009224712 32.065 > 35 52 S 0.41895565417114 0.83177554019052 0.01548448358496 32.065 > 36 53 S 0.58104434582886 0.16822445980948 0.01548448358496 32.065 > 37 54 S 0.32074743827306 0.42506015918072 0.10368105765557 32.065 > 38 55 S 0.33177554019051 0.08104434582886 0.48451551641504 32.065 > 39 56 S 0.66822445980948 0.91895565417114 0.48451551641504 32.065 > 40 57 S 0.57493984081928 0.32074743827306 0.89631894234443 32.065 > 17 58 S 0.17299612569197 0.07500940492055 0.93246990775288 32.065 > 18 59 S 0.42506015918072 0.67925256172694 0.89631894234443 32.065 > 19 60 S 0.92506015918072 0.32074743827306 0.85368105765557 32.065 > 20 61 S 0.07493984081928 0.67925256172694 0.85368105765557 32.065 > 21 62 S 0.82700387430803 0.92499059507945 0.93246990775288 32.065 > 22 63 S 0.32700387430803 0.07500940492055 0.81753009224712 32.065 > 23 64 S 0.08104434582886 0.83177554019052 0.73451551641504 32.065 > 24 65 S 0.66822445980948 0.58104434582886 0.76548448358496 32.065 > 25 66 S 0.67299612569197 0.92499059507945 0.81753009224712 32.065 > 26 67 S 0.91895565417114 0.16822445980948 0.73451551641504 32.065 > 27 68 S 0.42499059507945 0.82700387430803 0.68246990775288 32.065 > 28 69 S 0.57500940492055 0.17299612569197 0.68246990775288 32.065 > 29 70 S 0.33177554019052 0.41895565417114 0.76548448358496 32.065 > 30 71 S 0.82074743827306 0.57493984081928 0.64631894234443 32.065 > 31 72 S 0.57500940492055 0.32700387430803 0.56753009224712 32.065 > 32 73 S 0.17925256172694 0.07493984081928 0.60368105765557 32.065 > 33 74 S 0.17925256172694 0.42506015918072 0.64631894234443 32.065 > 34 75 S 0.42499059507945 0.67299612569197 0.56753009224712 32.065 > 35 76 S 0.91895565417114 0.33177554019052 0.51548448358496 32.065 > 36 77 S 0.08104434582886 0.66822445980948 0.51548448358496 32.065 > 37 78 S 0.82074743827306 0.92506015918072 0.60368105765557 32.065 > 38 79 S 0.83177554019052 0.58104434582886 0.98451551641504 32.065 > 39 80 S 0.16822445980948 0.41895565417114 0.98451551641504 32.065 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1089047 0.0000000 0.0000000 0.0000000 9.1089047 0.0000000 0.0000000 0.0000000 8.7661719 -------------------------- Born effective charges -------------------------- 1 Pr 4.3801085 -0.0000000 -0.7692305 -0.0000000 4.4647154 0.0000000 -0.5878401 0.0000000 4.0316104 2 Pr 3.8556905 0.3286199 0.0466181 0.3153569 4.2032491 0.0115057 0.0847940 -0.0051204 3.8858115 3 Pr 4.1015582 0.2861658 0.0000000 -0.1706981 3.8012124 0.0000000 0.0000000 0.0000000 4.2834616 4 Pr 4.3801085 -0.0000000 0.7692305 -0.0000000 4.4647154 0.0000000 0.5878401 0.0000000 4.0316104 5 Pr 4.1015582 -0.2861658 0.0000000 0.1706981 3.8012124 0.0000000 0.0000000 0.0000000 4.2834616 6 Pr 3.8556905 -0.3286199 0.0466181 -0.3153569 4.2032491 -0.0115057 0.0847940 0.0051204 3.8858115 7 Pr 4.2032491 0.3153569 -0.0115057 0.3286199 3.8556905 -0.0466181 0.0051204 -0.0847940 3.8858115 8 Pr 3.8556905 -0.3286199 -0.0466181 -0.3153569 4.2032491 0.0115057 -0.0847940 -0.0051204 3.8858115 9 Pr 4.2032491 0.3153569 0.0115057 0.3286199 3.8556905 0.0466181 -0.0051204 0.0847940 3.8858115 10 Pr 3.8012124 -0.1706981 0.0000000 0.2861658 4.1015582 0.0000000 0.0000000 0.0000000 4.2834616 11 Pr 4.2032491 -0.3153569 -0.0115057 -0.3286199 3.8556905 0.0466181 0.0051204 0.0847940 3.8858115 12 Pr 4.4647154 -0.0000000 0.0000000 -0.0000000 4.3801085 -0.7692305 0.0000000 -0.5878401 4.0316104 13 Pr 4.4647154 -0.0000000 0.0000000 -0.0000000 4.3801085 0.7692305 0.0000000 0.5878401 4.0316104 14 Pr 3.8012124 0.1706981 0.0000000 -0.2861658 4.1015582 0.0000000 0.0000000 0.0000000 4.2834616 15 Pr 4.2032491 -0.3153569 0.0115057 -0.3286199 3.8556905 -0.0466181 -0.0051204 -0.0847940 3.8858115 16 Pr 3.8556905 0.3286199 -0.0466181 0.3153569 4.2032491 -0.0115057 -0.0847940 0.0051204 3.8858115 17 S -2.9717470 -0.2947615 -0.2179316 -0.2179409 -2.8674350 0.2755714 -0.4094510 0.2884033 -2.1832097 18 S -2.8175090 0.2213773 -0.1173156 0.1223456 -2.7405325 0.1367263 -0.1440580 0.2453102 -2.7246871 19 S -2.9717470 -0.2947615 0.2179316 -0.2179409 -2.8674350 -0.2755714 0.4094510 -0.2884033 -2.1832097 20 S -2.9717470 0.2947615 -0.2179316 0.2179409 -2.8674350 -0.2755714 -0.4094510 -0.2884033 -2.1832097 21 S -2.9717470 0.2947615 0.2179316 0.2179409 -2.8674350 0.2755714 0.4094510 0.2884033 -2.1832097 22 S -2.8175090 0.2213773 0.1173156 0.1223456 -2.7405325 -0.1367263 0.1440580 -0.2453102 -2.7246871 23 S -2.8175090 -0.2213773 -0.1173156 -0.1223456 -2.7405325 -0.1367263 -0.1440580 -0.2453102 -2.7246871 24 S -3.3092345 0.2641717 -0.2542163 0.0499341 -1.7262790 -0.4493905 -0.3771736 -0.4195337 -3.1354506 25 S -1.7262790 -0.0499341 -0.4493905 -0.2641717 -3.3092345 0.2542163 -0.4195337 0.3771736 -3.1354506 26 S -2.8175090 -0.2213773 0.1173156 -0.1223456 -2.7405325 0.1367263 0.1440580 0.2453102 -2.7246871 27 S -3.3092345 0.2641717 0.2542163 0.0499341 -1.7262790 0.4493905 0.3771736 0.4195337 -3.1354506 28 S -2.7405325 0.1223456 -0.1367263 0.2213773 -2.8175090 0.1173156 -0.2453102 0.1440580 -2.7246871 29 S -2.7405325 0.1223456 0.1367263 0.2213773 -2.8175090 -0.1173156 0.2453102 -0.1440580 -2.7246871 30 S -1.7262790 -0.0499341 0.4493905 -0.2641717 -3.3092345 -0.2542163 0.4195337 -0.3771736 -3.1354506 31 S -2.8674350 -0.2179409 0.2755714 -0.2947615 -2.9717470 -0.2179316 0.2884033 -0.4094510 -2.1832097 32 S -2.7405325 -0.1223456 -0.1367263 -0.2213773 -2.8175090 -0.1173156 -0.2453102 -0.1440580 -2.7246871 33 S -2.8674350 0.2179409 0.2755714 0.2947615 -2.9717470 0.2179316 0.2884033 0.4094510 -2.1832097 34 S -2.8674350 -0.2179409 -0.2755714 -0.2947615 -2.9717470 0.2179316 -0.2884033 0.4094510 -2.1832097 35 S -2.7405325 -0.1223456 0.1367263 -0.2213773 -2.8175090 0.1173156 0.2453102 0.1440580 -2.7246871 36 S -3.3092345 -0.2641717 -0.2542163 -0.0499341 -1.7262790 0.4493905 -0.3771736 0.4195337 -3.1354506 37 S -3.3092345 -0.2641717 0.2542163 -0.0499341 -1.7262790 -0.4493905 0.3771736 -0.4195337 -3.1354506 38 S -2.8674350 0.2179409 -0.2755714 0.2947615 -2.9717470 -0.2179316 -0.2884033 -0.4094510 -2.1832097 39 S -1.7262790 0.0499341 -0.4493905 0.2641717 -3.3092345 -0.2542163 -0.4195337 -0.3771736 -3.1354506 40 S -1.7262790 0.0499341 0.4493905 0.2641717 -3.3092345 0.2542163 0.4195337 0.3771736 -3.1354506 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 276 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 16), data: (792, 34) @ (34, 16) |-- (292, 276), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.156 Solver_block: 200 / 640 - Time: 2.142 Solver_block: 300 / 640 - Time: 2.136 Solver_block: 400 / 640 - Time: 2.135 Solver_block: 500 / 640 - Time: 2.133 Solver_block: 600 / 640 - Time: 2.137 Solver_block: 640 / 640 - Time: 0.934 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.821 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 276 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 16), data: (792, 34) @ (34, 16) |-- (292, 276), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:18:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:18:23]------------------------- 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 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.264413785000000 4.264413785000000 12.762828349999999 b 4.264413785000000 -4.264413785000000 12.762828349999999 c 4.264413785000000 4.264413785000000 -12.762828349999999 Atomic positions (fractional): 1 Pr 0.25583020778124 0.12500000000000 0.63083020778124 140.908 2 Pr 0.70350409811418 0.09663048985627 0.87930827672936 140.908 3 Pr 0.91605130394064 0.41605130394064 0.50000000000000 140.908 4 Pr 0.49416979221876 0.62500000000000 0.36916979221876 140.908 5 Pr 0.83394869605936 0.83394869605936 0.00000000000000 140.908 6 Pr 0.53267778687309 0.15336951014373 0.10687360825791 140.908 7 Pr 0.57419582138482 0.46732221312691 0.62069172327064 140.908 8 Pr 0.04649590188582 0.42580417861518 0.89312639174209 140.908 9 Pr 0.84663048985627 0.95350409811418 0.37930827672936 140.908 10 Pr 0.16605130394064 0.16605130394064 0.00000000000000 140.908 11 Pr 0.90336951014373 0.78267778687310 0.60687360825791 140.908 12 Pr 0.87500000000000 0.50583020778124 0.13083020778124 140.908 13 Pr 0.37500000000000 0.74416979221876 0.86916979221876 140.908 14 Pr 0.58394869605936 0.08394869605936 0.50000000000000 140.908 15 Pr 0.17580417861518 0.29649590188582 0.39312639174209 140.908 16 Pr 0.21732221312691 0.82419582138482 0.12069172327064 140.908 17 S 0.21706638061749 0.47125878316370 0.89568727909233 32.065 18 S 0.00747931267343 0.10546603344485 0.24800553061253 32.065 19 S 0.57557150407137 0.32137910152515 0.10431272090767 32.065 20 S 0.17442849592863 0.77874121683630 0.24580759745378 32.065 21 S 0.53293361938252 0.92862089847485 0.75419240254622 32.065 22 S 0.85746050283232 0.75947378206090 0.75199446938747 32.065 23 S 0.89253949716768 0.14453396655515 0.40201327922858 32.065 24 S 0.56629105660555 0.81555986224390 0.91281988601938 32.065 25 S 0.34652882941383 0.43370894339445 0.24926880563835 32.065 26 S 0.74252068732657 0.49052621793910 0.59798672077142 32.065 27 S 0.90273997622452 0.65347117058617 0.08718011398062 32.065 28 S 0.50947378206090 0.10746050283232 0.25199446938747 32.065 29 S 0.85546603344485 0.25747931267343 0.74800553061253 32.065 30 S 0.18444013775610 0.09726002377548 0.75073119436165 32.065 31 S 0.22125878316370 0.46706638061749 0.39568727909234 32.065 32 S 0.89453396655515 0.14253949716768 0.90201327922858 32.065 33 S 0.67862089847485 0.78293361938252 0.25419240254622 32.065 34 S 0.07137910152515 0.82557150407137 0.60431272090767 32.065 35 S 0.24052621793910 0.99252068732657 0.09798672077142 32.065 36 S 0.84726002377548 0.43444013775610 0.25073119436165 32.065 37 S 0.18370894339445 0.59652882941383 0.74926880563835 32.065 38 S 0.52874121683630 0.42442849592863 0.74580759745378 32.065 39 S 0.56555986224390 0.81629105660555 0.41281988601938 32.065 40 S 0.40347117058617 0.15273997622452 0.58718011398062 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.528827570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.528827570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 25.525656699999999 Atomic positions (fractional): 1 Pr 0.75000000000000 0.88083020778124 0.37500000000000 140.908 > 1 2 Pr 0.63621733423573 0.24309094249364 0.46041315562054 140.908 > 2 3 Pr 0.00000000000000 0.50000000000000 0.41605130394064 140.908 > 3 4 Pr 0.25000000000000 0.11916979221876 0.37500000000000 140.908 > 4 5 Pr 0.50000000000000 0.50000000000000 0.33394869605936 140.908 > 5 6 Pr 0.86378266576427 0.24309094249364 0.28958684437946 140.908 > 6 7 Pr 0.25690905750636 0.36378266576427 0.21041315562054 140.908 > 7 8 Pr 0.13621733423572 0.75690905750636 0.28958684437946 140.908 > 8 9 Pr 0.74309094249364 0.63621733423573 0.21041315562054 140.908 > 9 10 Pr 0.00000000000000 0.00000000000000 0.16605130394064 140.908 > 10 11 Pr 0.74309094249364 0.86378266576427 0.03958684437946 140.908 > 11 12 Pr 0.38083020778124 0.75000000000000 0.12500000000000 140.908 > 12 13 Pr 0.61916979221876 0.25000000000000 0.12500000000000 140.908 > 13 14 Pr 0.00000000000000 0.50000000000000 0.08394869605936 140.908 > 14 15 Pr 0.25690905750636 0.13621733423572 0.03958684437946 140.908 > 15 16 Pr 0.36378266576427 0.75690905750636 0.46041315562054 140.908 > 16 17 Pr 0.25000000000000 0.38083020778124 0.87500000000000 140.908 > 1 18 Pr 0.13621733423572 0.74309094249364 0.96041315562054 140.908 > 2 19 Pr 0.50000000000000 0.00000000000000 0.91605130394064 140.908 > 3 20 Pr 0.75000000000000 0.61916979221876 0.87500000000000 140.908 > 4 21 Pr 0.00000000000000 0.00000000000000 0.83394869605936 140.908 > 5 22 Pr 0.36378266576427 0.74309094249364 0.78958684437946 140.908 > 6 23 Pr 0.75690905750636 0.86378266576427 0.71041315562054 140.908 > 7 24 Pr 0.63621733423573 0.25690905750636 0.78958684437946 140.908 > 8 25 Pr 0.24309094249364 0.13621733423572 0.71041315562054 140.908 > 9 26 Pr 0.50000000000000 0.50000000000000 0.66605130394064 140.908 > 10 27 Pr 0.24309094249364 0.36378266576427 0.53958684437946 140.908 > 11 28 Pr 0.88083020778124 0.25000000000000 0.62500000000000 140.908 > 12 29 Pr 0.11916979221876 0.75000000000000 0.62500000000000 140.908 > 13 30 Pr 0.50000000000000 0.00000000000000 0.58394869605936 140.908 > 14 31 Pr 0.75690905750636 0.63621733423573 0.53958684437946 140.908 > 15 32 Pr 0.86378266576427 0.25690905750636 0.96041315562054 140.908 > 16 33 S 0.07493984081928 0.82074743827306 0.39631894234443 32.065 > 33 34 S 0.67299612569197 0.57500940492055 0.43246990775288 32.065 > 34 35 S 0.92506015918072 0.17925256172694 0.39631894234443 32.065 > 35 36 S 0.42506015918072 0.82074743827306 0.35368105765557 32.065 > 36 37 S 0.57493984081928 0.17925256172694 0.35368105765557 32.065 > 37 38 S 0.32700387430803 0.42499059507945 0.43246990775288 32.065 > 38 39 S 0.82700387430803 0.57500940492055 0.31753009224712 32.065 > 39 40 S 0.58104434582886 0.33177554019051 0.23451551641504 32.065 > 40 41 S 0.16822445980948 0.08104434582886 0.26548448358496 32.065 > 41 42 S 0.17299612569197 0.42499059507945 0.31753009224712 32.065 > 42 43 S 0.41895565417114 0.66822445980948 0.23451551641504 32.065 > 43 44 S 0.92499059507945 0.32700387430803 0.18246990775288 32.065 > 44 45 S 0.07500940492055 0.67299612569197 0.18246990775288 32.065 > 45 46 S 0.83177554019052 0.91895565417114 0.26548448358496 32.065 > 46 47 S 0.32074743827306 0.07493984081928 0.14631894234443 32.065 > 47 48 S 0.07500940492055 0.82700387430803 0.06753009224712 32.065 > 48 49 S 0.67925256172694 0.57493984081928 0.10368105765557 32.065 > 49 50 S 0.67925256172694 0.92506015918072 0.14631894234443 32.065 > 50 51 S 0.92499059507945 0.17299612569197 0.06753009224712 32.065 > 51 52 S 0.41895565417114 0.83177554019052 0.01548448358496 32.065 > 52 53 S 0.58104434582886 0.16822445980948 0.01548448358496 32.065 > 53 54 S 0.32074743827306 0.42506015918072 0.10368105765557 32.065 > 54 55 S 0.33177554019051 0.08104434582886 0.48451551641504 32.065 > 55 56 S 0.66822445980948 0.91895565417114 0.48451551641504 32.065 > 56 57 S 0.57493984081928 0.32074743827306 0.89631894234443 32.065 > 33 58 S 0.17299612569197 0.07500940492055 0.93246990775288 32.065 > 34 59 S 0.42506015918072 0.67925256172694 0.89631894234443 32.065 > 35 60 S 0.92506015918072 0.32074743827306 0.85368105765557 32.065 > 36 61 S 0.07493984081928 0.67925256172694 0.85368105765557 32.065 > 37 62 S 0.82700387430803 0.92499059507945 0.93246990775288 32.065 > 38 63 S 0.32700387430803 0.07500940492055 0.81753009224712 32.065 > 39 64 S 0.08104434582886 0.83177554019052 0.73451551641504 32.065 > 40 65 S 0.66822445980948 0.58104434582886 0.76548448358496 32.065 > 41 66 S 0.67299612569197 0.92499059507945 0.81753009224712 32.065 > 42 67 S 0.91895565417114 0.16822445980948 0.73451551641504 32.065 > 43 68 S 0.42499059507945 0.82700387430803 0.68246990775288 32.065 > 44 69 S 0.57500940492055 0.17299612569197 0.68246990775288 32.065 > 45 70 S 0.33177554019052 0.41895565417114 0.76548448358496 32.065 > 46 71 S 0.82074743827306 0.57493984081928 0.64631894234443 32.065 > 47 72 S 0.57500940492055 0.32700387430803 0.56753009224712 32.065 > 48 73 S 0.17925256172694 0.07493984081928 0.60368105765557 32.065 > 49 74 S 0.17925256172694 0.42506015918072 0.64631894234443 32.065 > 50 75 S 0.42499059507945 0.67299612569197 0.56753009224712 32.065 > 51 76 S 0.91895565417114 0.33177554019052 0.51548448358496 32.065 > 52 77 S 0.08104434582886 0.66822445980948 0.51548448358496 32.065 > 53 78 S 0.82074743827306 0.92506015918072 0.60368105765557 32.065 > 54 79 S 0.83177554019052 0.58104434582886 0.98451551641504 32.065 > 55 80 S 0.16822445980948 0.41895565417114 0.98451551641504 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1089047 0.0000000 0.0000000 0.0000000 9.1089047 0.0000000 0.0000000 0.0000000 8.7661719 -------------------------- Born effective charges -------------------------- 1 Pr 4.3801085 -0.0000000 -0.7692305 -0.0000000 4.4647154 0.0000000 -0.5878401 0.0000000 4.0316104 2 Pr 3.8556905 0.3286199 0.0466181 0.3153569 4.2032491 0.0115057 0.0847940 -0.0051204 3.8858115 3 Pr 4.1015582 0.2861658 0.0000000 -0.1706981 3.8012124 0.0000000 0.0000000 0.0000000 4.2834616 4 Pr 4.3801085 -0.0000000 0.7692305 -0.0000000 4.4647154 0.0000000 0.5878401 0.0000000 4.0316104 5 Pr 4.1015582 -0.2861658 0.0000000 0.1706981 3.8012124 0.0000000 0.0000000 0.0000000 4.2834616 6 Pr 3.8556905 -0.3286199 0.0466181 -0.3153569 4.2032491 -0.0115057 0.0847940 0.0051204 3.8858115 7 Pr 4.2032491 0.3153569 -0.0115057 0.3286199 3.8556905 -0.0466181 0.0051204 -0.0847940 3.8858115 8 Pr 3.8556905 -0.3286199 -0.0466181 -0.3153569 4.2032491 0.0115057 -0.0847940 -0.0051204 3.8858115 9 Pr 4.2032491 0.3153569 0.0115057 0.3286199 3.8556905 0.0466181 -0.0051204 0.0847940 3.8858115 10 Pr 3.8012124 -0.1706981 0.0000000 0.2861658 4.1015582 0.0000000 0.0000000 0.0000000 4.2834616 11 Pr 4.2032491 -0.3153569 -0.0115057 -0.3286199 3.8556905 0.0466181 0.0051204 0.0847940 3.8858115 12 Pr 4.4647154 -0.0000000 0.0000000 -0.0000000 4.3801085 -0.7692305 0.0000000 -0.5878401 4.0316104 13 Pr 4.4647154 -0.0000000 0.0000000 -0.0000000 4.3801085 0.7692305 0.0000000 0.5878401 4.0316104 14 Pr 3.8012124 0.1706981 0.0000000 -0.2861658 4.1015582 0.0000000 0.0000000 0.0000000 4.2834616 15 Pr 4.2032491 -0.3153569 0.0115057 -0.3286199 3.8556905 -0.0466181 -0.0051204 -0.0847940 3.8858115 16 Pr 3.8556905 0.3286199 -0.0466181 0.3153569 4.2032491 -0.0115057 -0.0847940 0.0051204 3.8858115 17 S -2.9717470 -0.2947615 -0.2179316 -0.2179409 -2.8674350 0.2755714 -0.4094510 0.2884033 -2.1832097 18 S -2.8175090 0.2213773 -0.1173156 0.1223456 -2.7405325 0.1367263 -0.1440580 0.2453102 -2.7246871 19 S -2.9717470 -0.2947615 0.2179316 -0.2179409 -2.8674350 -0.2755714 0.4094510 -0.2884033 -2.1832097 20 S -2.9717470 0.2947615 -0.2179316 0.2179409 -2.8674350 -0.2755714 -0.4094510 -0.2884033 -2.1832097 21 S -2.9717470 0.2947615 0.2179316 0.2179409 -2.8674350 0.2755714 0.4094510 0.2884033 -2.1832097 22 S -2.8175090 0.2213773 0.1173156 0.1223456 -2.7405325 -0.1367263 0.1440580 -0.2453102 -2.7246871 23 S -2.8175090 -0.2213773 -0.1173156 -0.1223456 -2.7405325 -0.1367263 -0.1440580 -0.2453102 -2.7246871 24 S -3.3092345 0.2641717 -0.2542163 0.0499341 -1.7262790 -0.4493905 -0.3771736 -0.4195337 -3.1354506 25 S -1.7262790 -0.0499341 -0.4493905 -0.2641717 -3.3092345 0.2542163 -0.4195337 0.3771736 -3.1354506 26 S -2.8175090 -0.2213773 0.1173156 -0.1223456 -2.7405325 0.1367263 0.1440580 0.2453102 -2.7246871 27 S -3.3092345 0.2641717 0.2542163 0.0499341 -1.7262790 0.4493905 0.3771736 0.4195337 -3.1354506 28 S -2.7405325 0.1223456 -0.1367263 0.2213773 -2.8175090 0.1173156 -0.2453102 0.1440580 -2.7246871 29 S -2.7405325 0.1223456 0.1367263 0.2213773 -2.8175090 -0.1173156 0.2453102 -0.1440580 -2.7246871 30 S -1.7262790 -0.0499341 0.4493905 -0.2641717 -3.3092345 -0.2542163 0.4195337 -0.3771736 -3.1354506 31 S -2.8674350 -0.2179409 0.2755714 -0.2947615 -2.9717470 -0.2179316 0.2884033 -0.4094510 -2.1832097 32 S -2.7405325 -0.1223456 -0.1367263 -0.2213773 -2.8175090 -0.1173156 -0.2453102 -0.1440580 -2.7246871 33 S -2.8674350 0.2179409 0.2755714 0.2947615 -2.9717470 0.2179316 0.2884033 0.4094510 -2.1832097 34 S -2.8674350 -0.2179409 -0.2755714 -0.2947615 -2.9717470 0.2179316 -0.2884033 0.4094510 -2.1832097 35 S -2.7405325 -0.1223456 0.1367263 -0.2213773 -2.8175090 0.1173156 0.2453102 0.1440580 -2.7246871 36 S -3.3092345 -0.2641717 -0.2542163 -0.0499341 -1.7262790 0.4493905 -0.3771736 0.4195337 -3.1354506 37 S -3.3092345 -0.2641717 0.2542163 -0.0499341 -1.7262790 -0.4493905 0.3771736 -0.4195337 -3.1354506 38 S -2.8674350 0.2179409 -0.2755714 0.2947615 -2.9717470 -0.2179316 -0.2884033 -0.4094510 -2.1832097 39 S -1.7262790 0.0499341 -0.4493905 0.2641717 -3.3092345 -0.2542163 -0.4195337 -0.3771736 -3.1354506 40 S -1.7262790 0.0499341 0.4493905 0.2641717 -3.3092345 0.2542163 0.4195337 0.3771736 -3.1354506 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 40, 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 09:18:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:18:41]------------------------- 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 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.264413785000000 4.264413785000000 12.762828349999999 b 4.264413785000000 -4.264413785000000 12.762828349999999 c 4.264413785000000 4.264413785000000 -12.762828349999999 Atomic positions (fractional): 1 Pr 0.25583020778124 0.12500000000000 0.63083020778124 140.908 2 Pr 0.70350409811418 0.09663048985627 0.87930827672936 140.908 3 Pr 0.91605130394064 0.41605130394064 0.50000000000000 140.908 4 Pr 0.49416979221876 0.62500000000000 0.36916979221876 140.908 5 Pr 0.83394869605936 0.83394869605936 0.00000000000000 140.908 6 Pr 0.53267778687309 0.15336951014373 0.10687360825791 140.908 7 Pr 0.57419582138482 0.46732221312691 0.62069172327064 140.908 8 Pr 0.04649590188582 0.42580417861518 0.89312639174209 140.908 9 Pr 0.84663048985627 0.95350409811418 0.37930827672936 140.908 10 Pr 0.16605130394064 0.16605130394064 0.00000000000000 140.908 11 Pr 0.90336951014373 0.78267778687310 0.60687360825791 140.908 12 Pr 0.87500000000000 0.50583020778124 0.13083020778124 140.908 13 Pr 0.37500000000000 0.74416979221876 0.86916979221876 140.908 14 Pr 0.58394869605936 0.08394869605936 0.50000000000000 140.908 15 Pr 0.17580417861518 0.29649590188582 0.39312639174209 140.908 16 Pr 0.21732221312691 0.82419582138482 0.12069172327064 140.908 17 S 0.21706638061749 0.47125878316370 0.89568727909233 32.065 18 S 0.00747931267343 0.10546603344485 0.24800553061253 32.065 19 S 0.57557150407137 0.32137910152515 0.10431272090767 32.065 20 S 0.17442849592863 0.77874121683630 0.24580759745378 32.065 21 S 0.53293361938252 0.92862089847485 0.75419240254622 32.065 22 S 0.85746050283232 0.75947378206090 0.75199446938747 32.065 23 S 0.89253949716768 0.14453396655515 0.40201327922858 32.065 24 S 0.56629105660555 0.81555986224390 0.91281988601938 32.065 25 S 0.34652882941383 0.43370894339445 0.24926880563835 32.065 26 S 0.74252068732657 0.49052621793910 0.59798672077142 32.065 27 S 0.90273997622452 0.65347117058617 0.08718011398062 32.065 28 S 0.50947378206090 0.10746050283232 0.25199446938747 32.065 29 S 0.85546603344485 0.25747931267343 0.74800553061253 32.065 30 S 0.18444013775610 0.09726002377548 0.75073119436165 32.065 31 S 0.22125878316370 0.46706638061749 0.39568727909234 32.065 32 S 0.89453396655515 0.14253949716768 0.90201327922858 32.065 33 S 0.67862089847485 0.78293361938252 0.25419240254622 32.065 34 S 0.07137910152515 0.82557150407137 0.60431272090767 32.065 35 S 0.24052621793910 0.99252068732657 0.09798672077142 32.065 36 S 0.84726002377548 0.43444013775610 0.25073119436165 32.065 37 S 0.18370894339445 0.59652882941383 0.74926880563835 32.065 38 S 0.52874121683630 0.42442849592863 0.74580759745378 32.065 39 S 0.56555986224390 0.81629105660555 0.41281988601938 32.065 40 S 0.40347117058617 0.15273997622452 0.58718011398062 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.528827570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.528827570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 25.525656699999999 Atomic positions (fractional): 1 Pr 0.75000000000000 0.88083020778124 0.37500000000000 140.908 > 1 2 Pr 0.63621733423573 0.24309094249364 0.46041315562054 140.908 > 2 3 Pr 0.00000000000000 0.50000000000000 0.41605130394064 140.908 > 3 4 Pr 0.25000000000000 0.11916979221876 0.37500000000000 140.908 > 4 5 Pr 0.50000000000000 0.50000000000000 0.33394869605936 140.908 > 5 6 Pr 0.86378266576427 0.24309094249364 0.28958684437946 140.908 > 6 7 Pr 0.25690905750636 0.36378266576427 0.21041315562054 140.908 > 7 8 Pr 0.13621733423572 0.75690905750636 0.28958684437946 140.908 > 8 9 Pr 0.74309094249364 0.63621733423573 0.21041315562054 140.908 > 9 10 Pr 0.00000000000000 0.00000000000000 0.16605130394064 140.908 > 10 11 Pr 0.74309094249364 0.86378266576427 0.03958684437946 140.908 > 11 12 Pr 0.38083020778124 0.75000000000000 0.12500000000000 140.908 > 12 13 Pr 0.61916979221876 0.25000000000000 0.12500000000000 140.908 > 13 14 Pr 0.00000000000000 0.50000000000000 0.08394869605936 140.908 > 14 15 Pr 0.25690905750636 0.13621733423572 0.03958684437946 140.908 > 15 16 Pr 0.36378266576427 0.75690905750636 0.46041315562054 140.908 > 16 17 Pr 0.25000000000000 0.38083020778124 0.87500000000000 140.908 > 1 18 Pr 0.13621733423572 0.74309094249364 0.96041315562054 140.908 > 2 19 Pr 0.50000000000000 0.00000000000000 0.91605130394064 140.908 > 3 20 Pr 0.75000000000000 0.61916979221876 0.87500000000000 140.908 > 4 21 Pr 0.00000000000000 0.00000000000000 0.83394869605936 140.908 > 5 22 Pr 0.36378266576427 0.74309094249364 0.78958684437946 140.908 > 6 23 Pr 0.75690905750636 0.86378266576427 0.71041315562054 140.908 > 7 24 Pr 0.63621733423573 0.25690905750636 0.78958684437946 140.908 > 8 25 Pr 0.24309094249364 0.13621733423572 0.71041315562054 140.908 > 9 26 Pr 0.50000000000000 0.50000000000000 0.66605130394064 140.908 > 10 27 Pr 0.24309094249364 0.36378266576427 0.53958684437946 140.908 > 11 28 Pr 0.88083020778124 0.25000000000000 0.62500000000000 140.908 > 12 29 Pr 0.11916979221876 0.75000000000000 0.62500000000000 140.908 > 13 30 Pr 0.50000000000000 0.00000000000000 0.58394869605936 140.908 > 14 31 Pr 0.75690905750636 0.63621733423573 0.53958684437946 140.908 > 15 32 Pr 0.86378266576427 0.25690905750636 0.96041315562054 140.908 > 16 33 S 0.07493984081928 0.82074743827306 0.39631894234443 32.065 > 33 34 S 0.67299612569197 0.57500940492055 0.43246990775288 32.065 > 34 35 S 0.92506015918072 0.17925256172694 0.39631894234443 32.065 > 35 36 S 0.42506015918072 0.82074743827306 0.35368105765557 32.065 > 36 37 S 0.57493984081928 0.17925256172694 0.35368105765557 32.065 > 37 38 S 0.32700387430803 0.42499059507945 0.43246990775288 32.065 > 38 39 S 0.82700387430803 0.57500940492055 0.31753009224712 32.065 > 39 40 S 0.58104434582886 0.33177554019051 0.23451551641504 32.065 > 40 41 S 0.16822445980948 0.08104434582886 0.26548448358496 32.065 > 41 42 S 0.17299612569197 0.42499059507945 0.31753009224712 32.065 > 42 43 S 0.41895565417114 0.66822445980948 0.23451551641504 32.065 > 43 44 S 0.92499059507945 0.32700387430803 0.18246990775288 32.065 > 44 45 S 0.07500940492055 0.67299612569197 0.18246990775288 32.065 > 45 46 S 0.83177554019052 0.91895565417114 0.26548448358496 32.065 > 46 47 S 0.32074743827306 0.07493984081928 0.14631894234443 32.065 > 47 48 S 0.07500940492055 0.82700387430803 0.06753009224712 32.065 > 48 49 S 0.67925256172694 0.57493984081928 0.10368105765557 32.065 > 49 50 S 0.67925256172694 0.92506015918072 0.14631894234443 32.065 > 50 51 S 0.92499059507945 0.17299612569197 0.06753009224712 32.065 > 51 52 S 0.41895565417114 0.83177554019052 0.01548448358496 32.065 > 52 53 S 0.58104434582886 0.16822445980948 0.01548448358496 32.065 > 53 54 S 0.32074743827306 0.42506015918072 0.10368105765557 32.065 > 54 55 S 0.33177554019051 0.08104434582886 0.48451551641504 32.065 > 55 56 S 0.66822445980948 0.91895565417114 0.48451551641504 32.065 > 56 57 S 0.57493984081928 0.32074743827306 0.89631894234443 32.065 > 33 58 S 0.17299612569197 0.07500940492055 0.93246990775288 32.065 > 34 59 S 0.42506015918072 0.67925256172694 0.89631894234443 32.065 > 35 60 S 0.92506015918072 0.32074743827306 0.85368105765557 32.065 > 36 61 S 0.07493984081928 0.67925256172694 0.85368105765557 32.065 > 37 62 S 0.82700387430803 0.92499059507945 0.93246990775288 32.065 > 38 63 S 0.32700387430803 0.07500940492055 0.81753009224712 32.065 > 39 64 S 0.08104434582886 0.83177554019052 0.73451551641504 32.065 > 40 65 S 0.66822445980948 0.58104434582886 0.76548448358496 32.065 > 41 66 S 0.67299612569197 0.92499059507945 0.81753009224712 32.065 > 42 67 S 0.91895565417114 0.16822445980948 0.73451551641504 32.065 > 43 68 S 0.42499059507945 0.82700387430803 0.68246990775288 32.065 > 44 69 S 0.57500940492055 0.17299612569197 0.68246990775288 32.065 > 45 70 S 0.33177554019052 0.41895565417114 0.76548448358496 32.065 > 46 71 S 0.82074743827306 0.57493984081928 0.64631894234443 32.065 > 47 72 S 0.57500940492055 0.32700387430803 0.56753009224712 32.065 > 48 73 S 0.17925256172694 0.07493984081928 0.60368105765557 32.065 > 49 74 S 0.17925256172694 0.42506015918072 0.64631894234443 32.065 > 50 75 S 0.42499059507945 0.67299612569197 0.56753009224712 32.065 > 51 76 S 0.91895565417114 0.33177554019052 0.51548448358496 32.065 > 52 77 S 0.08104434582886 0.66822445980948 0.51548448358496 32.065 > 53 78 S 0.82074743827306 0.92506015918072 0.60368105765557 32.065 > 54 79 S 0.83177554019052 0.58104434582886 0.98451551641504 32.065 > 55 80 S 0.16822445980948 0.41895565417114 0.98451551641504 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1089047 0.0000000 0.0000000 0.0000000 9.1089047 0.0000000 0.0000000 0.0000000 8.7661719 -------------------------- Born effective charges -------------------------- 1 Pr 4.3801085 -0.0000000 -0.7692305 -0.0000000 4.4647154 0.0000000 -0.5878401 0.0000000 4.0316104 2 Pr 3.8556905 0.3286199 0.0466181 0.3153569 4.2032491 0.0115057 0.0847940 -0.0051204 3.8858115 3 Pr 4.1015582 0.2861658 0.0000000 -0.1706981 3.8012124 0.0000000 0.0000000 0.0000000 4.2834616 4 Pr 4.3801085 -0.0000000 0.7692305 -0.0000000 4.4647154 0.0000000 0.5878401 0.0000000 4.0316104 5 Pr 4.1015582 -0.2861658 0.0000000 0.1706981 3.8012124 0.0000000 0.0000000 0.0000000 4.2834616 6 Pr 3.8556905 -0.3286199 0.0466181 -0.3153569 4.2032491 -0.0115057 0.0847940 0.0051204 3.8858115 7 Pr 4.2032491 0.3153569 -0.0115057 0.3286199 3.8556905 -0.0466181 0.0051204 -0.0847940 3.8858115 8 Pr 3.8556905 -0.3286199 -0.0466181 -0.3153569 4.2032491 0.0115057 -0.0847940 -0.0051204 3.8858115 9 Pr 4.2032491 0.3153569 0.0115057 0.3286199 3.8556905 0.0466181 -0.0051204 0.0847940 3.8858115 10 Pr 3.8012124 -0.1706981 0.0000000 0.2861658 4.1015582 0.0000000 0.0000000 0.0000000 4.2834616 11 Pr 4.2032491 -0.3153569 -0.0115057 -0.3286199 3.8556905 0.0466181 0.0051204 0.0847940 3.8858115 12 Pr 4.4647154 -0.0000000 0.0000000 -0.0000000 4.3801085 -0.7692305 0.0000000 -0.5878401 4.0316104 13 Pr 4.4647154 -0.0000000 0.0000000 -0.0000000 4.3801085 0.7692305 0.0000000 0.5878401 4.0316104 14 Pr 3.8012124 0.1706981 0.0000000 -0.2861658 4.1015582 0.0000000 0.0000000 0.0000000 4.2834616 15 Pr 4.2032491 -0.3153569 0.0115057 -0.3286199 3.8556905 -0.0466181 -0.0051204 -0.0847940 3.8858115 16 Pr 3.8556905 0.3286199 -0.0466181 0.3153569 4.2032491 -0.0115057 -0.0847940 0.0051204 3.8858115 17 S -2.9717470 -0.2947615 -0.2179316 -0.2179409 -2.8674350 0.2755714 -0.4094510 0.2884033 -2.1832097 18 S -2.8175090 0.2213773 -0.1173156 0.1223456 -2.7405325 0.1367263 -0.1440580 0.2453102 -2.7246871 19 S -2.9717470 -0.2947615 0.2179316 -0.2179409 -2.8674350 -0.2755714 0.4094510 -0.2884033 -2.1832097 20 S -2.9717470 0.2947615 -0.2179316 0.2179409 -2.8674350 -0.2755714 -0.4094510 -0.2884033 -2.1832097 21 S -2.9717470 0.2947615 0.2179316 0.2179409 -2.8674350 0.2755714 0.4094510 0.2884033 -2.1832097 22 S -2.8175090 0.2213773 0.1173156 0.1223456 -2.7405325 -0.1367263 0.1440580 -0.2453102 -2.7246871 23 S -2.8175090 -0.2213773 -0.1173156 -0.1223456 -2.7405325 -0.1367263 -0.1440580 -0.2453102 -2.7246871 24 S -3.3092345 0.2641717 -0.2542163 0.0499341 -1.7262790 -0.4493905 -0.3771736 -0.4195337 -3.1354506 25 S -1.7262790 -0.0499341 -0.4493905 -0.2641717 -3.3092345 0.2542163 -0.4195337 0.3771736 -3.1354506 26 S -2.8175090 -0.2213773 0.1173156 -0.1223456 -2.7405325 0.1367263 0.1440580 0.2453102 -2.7246871 27 S -3.3092345 0.2641717 0.2542163 0.0499341 -1.7262790 0.4493905 0.3771736 0.4195337 -3.1354506 28 S -2.7405325 0.1223456 -0.1367263 0.2213773 -2.8175090 0.1173156 -0.2453102 0.1440580 -2.7246871 29 S -2.7405325 0.1223456 0.1367263 0.2213773 -2.8175090 -0.1173156 0.2453102 -0.1440580 -2.7246871 30 S -1.7262790 -0.0499341 0.4493905 -0.2641717 -3.3092345 -0.2542163 0.4195337 -0.3771736 -3.1354506 31 S -2.8674350 -0.2179409 0.2755714 -0.2947615 -2.9717470 -0.2179316 0.2884033 -0.4094510 -2.1832097 32 S -2.7405325 -0.1223456 -0.1367263 -0.2213773 -2.8175090 -0.1173156 -0.2453102 -0.1440580 -2.7246871 33 S -2.8674350 0.2179409 0.2755714 0.2947615 -2.9717470 0.2179316 0.2884033 0.4094510 -2.1832097 34 S -2.8674350 -0.2179409 -0.2755714 -0.2947615 -2.9717470 0.2179316 -0.2884033 0.4094510 -2.1832097 35 S -2.7405325 -0.1223456 0.1367263 -0.2213773 -2.8175090 0.1173156 0.2453102 0.1440580 -2.7246871 36 S -3.3092345 -0.2641717 -0.2542163 -0.0499341 -1.7262790 0.4493905 -0.3771736 0.4195337 -3.1354506 37 S -3.3092345 -0.2641717 0.2542163 -0.0499341 -1.7262790 -0.4493905 0.3771736 -0.4195337 -3.1354506 38 S -2.8674350 0.2179409 -0.2755714 0.2947615 -2.9717470 -0.2179316 -0.2884033 -0.4094510 -2.1832097 39 S -1.7262790 0.0499341 -0.4493905 0.2641717 -3.3092345 -0.2542163 -0.4195337 -0.3771736 -3.1354506 40 S -1.7262790 0.0499341 0.4493905 0.2641717 -3.3092345 0.2542163 0.4195337 0.3771736 -3.1354506 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.925 ( -0.000 -0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 -0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 -0.000 0.000) 0.000 2.792 ( 0.000 -0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 -0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 -0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.238 ( -0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 -0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 -0.000 0.000) 0.000 3.817 ( -0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 -0.000 0.000) 0.000 4.164 ( 0.000 -0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.314 ( -0.000 0.000 0.000) 0.000 4.314 ( 0.000 -0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( -0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.362 ( -0.000 0.000 0.000) 0.000 5.362 ( 0.000 -0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 -0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 5.694 ( -0.000 0.000 0.000) 0.000 5.694 ( -0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 -0.000 0.000) 0.000 5.893 ( -0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.249 ( 0.000 -0.000 0.000) 0.000 6.249 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.373 ( 0.000 0.000 0.000) 0.000 6.422 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.531 ( -0.000 0.000 0.000) 0.000 6.535 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.762 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.790 ( 0.000 0.000 0.000) 0.000 6.790 ( -0.000 0.000 0.000) 0.000 6.830 ( 0.000 0.000 0.000) 0.000 6.855 ( -0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.195 ( -0.000 0.000 0.000) 0.000 7.195 ( 0.000 0.000 0.000) 0.000 7.342 ( -0.000 0.000 0.000) 0.000 7.342 ( 0.000 -0.000 0.000) 0.000 7.577 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.633 ( 0.000 0.000 0.000) 0.000 7.783 ( 0.000 -0.000 0.000) 0.000 7.783 ( 0.000 0.000 0.000) 0.000 7.902 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 8.016 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 8.498 ( -0.000 0.000 0.000) 0.000 8.498 ( -0.000 0.000 0.000) 0.000 8.515 ( 0.000 0.000 0.000) 0.000 8.533 ( 0.000 0.000 0.000) 0.000 8.564 ( 0.000 0.000 0.000) 0.000 8.632 ( -0.000 0.000 0.000) 0.000 8.632 ( 0.000 -0.000 0.000) 0.000 8.756 ( 0.000 0.000 0.000) 0.000 8.803 ( 0.000 0.000 0.000) 0.000 8.809 ( 0.000 0.000 0.000) 0.000 8.809 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 9.229 ( 0.000 0.000 0.000) 0.000 9.253 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -0.000 0.000 -0.000) 0.000 1.405 ( 0.000 -0.000 0.000) 0.000 1.561 ( 0.000 -0.000 0.000) 0.000 1.672 ( 0.000 -0.000 0.000) 0.000 1.748 ( 0.000 -0.000 0.000) 0.000 1.865 ( 0.000 -0.000 0.000) 0.000 2.153 ( 0.000 -0.000 -0.000) 0.000 2.175 ( -0.000 -0.000 0.000) 0.000 2.199 ( 0.000 -0.000 0.000) 0.000 2.255 ( 0.000 -0.000 0.000) 0.000 2.350 ( 0.000 -0.000 0.000) 0.000 2.377 ( -0.000 0.000 -0.000) 0.000 2.472 ( 0.000 -0.000 0.000) 0.000 2.571 ( 0.000 -0.000 -0.000) 0.000 2.573 ( -0.000 0.000 0.000) 0.000 2.645 ( 0.000 -0.000 0.000) 0.000 2.698 ( -0.000 0.000 0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 2.815 ( 0.000 -0.000 0.000) 0.000 2.856 ( 0.000 -0.000 0.000) 0.000 2.900 ( 0.000 -0.000 0.000) 0.000 2.970 ( 0.000 -0.000 0.000) 0.000 3.014 ( 0.000 -0.000 -0.000) 0.000 3.015 ( -0.000 0.000 0.000) 0.000 3.144 ( 0.000 -0.000 0.000) 0.000 3.164 ( -0.000 0.000 -0.000) 0.000 3.203 ( 0.000 -0.000 -0.000) 0.000 3.235 ( 0.000 -0.000 0.000) 0.000 3.267 ( 0.000 -0.000 0.000) 0.000 3.320 ( 0.000 -0.000 0.000) 0.000 3.376 ( 0.000 -0.000 0.000) 0.000 3.394 ( 0.000 -0.000 0.000) 0.000 3.481 ( 0.000 -0.000 0.000) 0.000 3.542 ( 0.000 -0.000 0.000) 0.000 3.660 ( 0.000 -0.000 0.000) 0.000 3.722 ( 0.000 -0.000 0.000) 0.000 3.811 ( -0.000 -0.000 0.000) 0.000 3.862 ( 0.000 -0.000 -0.000) 0.000 3.871 ( -0.000 0.000 0.000) 0.000 3.931 ( 0.000 -0.000 0.000) 0.000 4.006 ( 0.000 -0.000 0.000) 0.000 4.081 ( 0.000 -0.000 0.000) 0.000 4.178 ( 0.000 -0.000 0.000) 0.000 4.216 ( -0.000 -0.000 0.000) 0.000 4.327 ( 0.000 -0.000 -0.000) 0.000 4.375 ( -0.000 -0.000 0.000) 0.000 4.410 ( 0.000 -0.000 0.000) 0.000 4.452 ( -0.000 0.000 0.000) 0.000 4.758 ( -0.000 0.000 -0.000) 0.000 4.758 ( 0.000 -0.000 0.000) 0.000 4.800 ( 0.000 -0.000 0.000) 0.000 4.876 ( 0.000 -0.000 0.000) 0.000 5.111 ( 0.000 -0.000 0.000) 0.000 5.201 ( 0.000 -0.000 0.000) 0.000 5.292 ( 0.000 -0.000 0.000) 0.000 5.371 ( 0.000 -0.000 -0.000) 0.000 5.398 ( 0.000 -0.000 0.000) 0.000 5.411 ( 0.000 -0.000 0.000) 0.000 5.472 ( 0.000 -0.000 0.000) 0.000 5.492 ( 0.000 -0.000 -0.000) 0.000 5.512 ( 0.000 -0.000 0.000) 0.000 5.517 ( 0.000 -0.000 0.000) 0.000 5.657 ( 0.000 -0.000 0.000) 0.000 5.709 ( 0.000 -0.000 0.000) 0.000 5.795 ( 0.000 -0.000 0.000) 0.000 5.846 ( 0.000 -0.000 0.000) 0.000 5.876 ( 0.000 -0.000 0.000) 0.000 5.931 ( 0.000 -0.000 0.000) 0.000 6.009 ( 0.000 -0.000 0.000) 0.000 6.046 ( 0.000 -0.000 -0.000) 0.000 6.066 ( -0.000 -0.000 0.000) 0.000 6.210 ( 0.000 -0.000 0.000) 0.000 6.224 ( 0.000 -0.000 0.000) 0.000 6.262 ( 0.000 -0.000 0.000) 0.000 6.389 ( 0.000 -0.000 0.000) 0.000 6.490 ( -0.000 0.000 -0.000) 0.000 6.490 ( 0.000 -0.000 0.000) 0.000 6.548 ( 0.000 -0.000 -0.000) 0.000 6.586 ( 0.000 -0.000 0.000) 0.000 6.635 ( 0.000 -0.000 0.000) 0.000 6.712 ( 0.000 -0.000 0.000) 0.000 6.726 ( 0.000 -0.000 0.000) 0.000 6.879 ( 0.000 -0.000 0.000) 0.000 6.893 ( 0.000 -0.000 0.000) 0.000 6.999 ( 0.000 -0.000 -0.000) 0.000 7.000 ( -0.000 0.000 0.000) 0.000 7.022 ( 0.000 -0.000 0.000) 0.000 7.149 ( 0.000 -0.000 0.000) 0.000 7.217 ( 0.000 0.000 -0.000) 0.000 7.267 ( 0.000 -0.000 0.000) 0.000 7.371 ( 0.000 -0.000 0.000) 0.000 7.443 ( 0.000 -0.000 0.000) 0.000 7.473 ( 0.000 -0.000 0.000) 0.000 7.538 ( 0.000 -0.000 0.000) 0.000 7.675 ( 0.000 -0.000 -0.000) 0.000 7.731 ( 0.000 -0.000 0.000) 0.000 7.803 ( 0.000 -0.000 0.000) 0.000 7.859 ( 0.000 -0.000 0.000) 0.000 7.883 ( 0.000 -0.000 -0.000) 0.000 7.886 ( -0.000 0.000 0.000) 0.000 7.968 ( 0.000 -0.000 0.000) 0.000 7.986 ( 0.000 -0.000 0.000) 0.000 8.027 ( 0.000 -0.000 0.000) 0.000 8.194 ( 0.000 -0.000 0.000) 0.000 8.225 ( 0.000 0.000 -0.000) 0.000 8.303 ( 0.000 -0.000 0.000) 0.000 8.343 ( 0.000 -0.000 0.000) 0.000 8.398 ( 0.000 -0.000 0.000) 0.000 8.433 ( 0.000 -0.000 0.000) 0.000 8.516 ( 0.000 -0.000 0.000) 0.000 8.570 ( 0.000 -0.000 0.000) 0.000 8.572 ( -0.000 0.000 -0.000) 0.000 8.690 ( 0.000 -0.000 0.000) 0.000 8.753 ( 0.000 -0.000 0.000) 0.000 8.906 ( 0.000 -0.000 0.000) 0.000 8.944 ( 0.000 -0.000 0.000) 0.000 8.958 ( 0.000 -0.000 0.000) 0.000 9.037 ( 0.000 -0.000 0.000) 0.000 9.081 ( 0.000 -0.000 0.000) 0.000 9.122 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 17.990 17.990 0.000) 25.442 0.733 ( 18.137 18.137 0.000) 25.649 1.211 ( 28.813 28.813 0.000) 40.748 1.819 ( -0.799 -0.799 0.000) 1.130 1.905 ( 0.900 0.900 0.000) 1.273 1.960 ( 2.800 2.800 0.000) 3.960 1.998 ( 4.904 4.904 0.000) 6.935 2.203 ( -3.876 -3.876 0.000) 5.482 2.238 ( -1.173 -1.173 0.000) 1.659 2.258 ( -2.569 -2.569 0.000) 3.632 2.297 ( -2.452 -2.452 0.000) 3.468 2.393 ( 7.156 7.156 0.000) 10.120 2.408 ( -5.065 -5.065 0.000) 7.164 2.563 ( -3.369 -3.369 0.000) 4.765 2.588 ( -1.857 -1.857 0.000) 2.626 2.627 ( -3.107 -3.107 0.000) 4.394 2.658 ( -0.349 -0.349 0.000) 0.493 2.710 ( -1.465 -1.465 0.000) 2.072 2.734 ( 1.061 1.061 0.000) 1.501 2.771 ( -1.714 -1.714 0.000) 2.424 2.860 ( 1.892 1.892 0.000) 2.675 2.915 ( 0.151 0.151 0.000) 0.213 2.917 ( 3.234 3.234 0.000) 4.573 3.030 ( 3.193 3.193 0.000) 4.516 3.138 ( 5.764 5.764 0.000) 8.151 3.167 ( 1.224 1.224 0.000) 1.731 3.179 ( 0.764 0.764 0.000) 1.081 3.311 ( 3.886 3.886 0.000) 5.496 3.312 ( 2.817 2.817 0.000) 3.983 3.363 ( -5.508 -5.508 0.000) 7.790 3.458 ( 5.246 5.246 0.000) 7.419 3.535 ( -0.972 -0.972 0.000) 1.374 3.544 ( 1.670 1.670 0.000) 2.361 3.566 ( 2.309 2.309 0.000) 3.265 3.682 ( -1.117 -1.117 0.000) 1.579 3.720 ( -2.539 -2.539 0.000) 3.591 3.748 ( 0.745 0.745 0.000) 1.054 3.857 ( 0.151 0.151 0.000) 0.213 3.927 ( -2.138 -2.138 0.000) 3.023 4.043 ( 0.206 0.206 0.000) 0.291 4.044 ( 0.494 0.494 0.000) 0.698 4.092 ( -1.382 -1.382 0.000) 1.954 4.108 ( -2.094 -2.094 0.000) 2.961 4.222 ( 1.278 1.278 0.000) 1.807 4.261 ( -0.295 -0.295 0.000) 0.418 4.304 ( -0.788 -0.788 0.000) 1.115 4.364 ( -1.044 -1.044 0.000) 1.477 4.558 ( -1.559 -1.559 0.000) 2.204 4.759 ( 0.529 0.529 0.000) 0.748 4.772 ( -0.195 -0.195 0.000) 0.275 4.871 ( -1.490 -1.490 0.000) 2.108 4.915 ( -0.568 -0.568 0.000) 0.803 5.107 ( -0.968 -0.968 0.000) 1.368 5.208 ( -2.564 -2.564 0.000) 3.626 5.321 ( -2.892 -2.892 0.000) 4.089 5.322 ( -1.692 -1.692 0.000) 2.393 5.400 ( 0.903 0.903 0.000) 1.278 5.447 ( 0.392 0.392 0.000) 0.555 5.453 ( -1.841 -1.841 0.000) 2.604 5.553 ( 0.085 0.085 0.000) 0.120 5.636 ( -2.012 -2.012 0.000) 2.846 5.689 ( -1.247 -1.247 0.000) 1.764 5.709 ( -3.478 -3.478 0.000) 4.919 5.747 ( -0.797 -0.797 0.000) 1.128 5.757 ( -4.868 -4.868 0.000) 6.884 5.763 ( -1.863 -1.863 0.000) 2.635 5.804 ( -0.908 -0.908 0.000) 1.284 5.984 ( 1.772 1.772 0.000) 2.506 6.110 ( -4.244 -4.244 0.000) 6.002 6.139 ( -5.694 -5.694 0.000) 8.052 6.221 ( -2.448 -2.448 0.000) 3.462 6.226 ( -2.332 -2.332 0.000) 3.297 6.253 ( -6.835 -6.835 0.000) 9.666 6.312 ( -2.314 -2.314 0.000) 3.273 6.371 ( -3.019 -3.019 0.000) 4.270 6.378 ( -3.314 -3.314 0.000) 4.686 6.523 ( 4.303 4.303 0.000) 6.085 6.578 ( -1.924 -1.924 0.000) 2.721 6.604 ( -2.439 -2.439 0.000) 3.449 6.680 ( -0.131 -0.131 0.000) 0.185 6.733 ( 0.324 0.324 0.000) 0.458 6.745 ( -1.307 -1.307 0.000) 1.849 6.860 ( 2.030 2.030 0.000) 2.871 6.882 ( 0.987 0.987 0.000) 1.396 6.905 ( 1.829 1.829 0.000) 2.587 6.945 ( 2.939 2.939 0.000) 4.157 7.097 ( 4.484 4.484 0.000) 6.342 7.101 ( 3.812 3.812 0.000) 5.391 7.159 ( 0.898 0.898 0.000) 1.270 7.254 ( 3.465 3.465 0.000) 4.901 7.287 ( 3.510 3.510 0.000) 4.964 7.311 ( 8.008 8.008 0.000) 11.324 7.425 ( 4.192 4.192 0.000) 5.929 7.428 ( 4.797 4.797 0.000) 6.784 7.590 ( 0.057 0.057 0.000) 0.080 7.665 ( 2.453 2.453 0.000) 3.470 7.687 ( 4.762 4.762 0.000) 6.735 7.760 ( 2.490 2.490 0.000) 3.521 7.787 ( 0.387 0.387 0.000) 0.548 7.934 ( 0.498 0.498 0.000) 0.705 7.990 ( -0.463 -0.463 0.000) 0.655 8.062 ( 3.584 3.584 0.000) 5.068 8.079 ( 2.063 2.063 0.000) 2.918 8.205 ( -1.840 -1.840 0.000) 2.601 8.268 ( 0.025 0.025 0.000) 0.036 8.371 ( -3.549 -3.549 0.000) 5.019 8.384 ( -4.094 -4.094 0.000) 5.790 8.438 ( -1.791 -1.791 0.000) 2.533 8.495 ( -1.290 -1.290 0.000) 1.825 8.497 ( -3.008 -3.008 0.000) 4.254 8.629 ( 0.784 0.784 0.000) 1.109 8.659 ( -3.752 -3.752 0.000) 5.306 8.693 ( 0.640 0.640 0.000) 0.905 8.730 ( -1.891 -1.891 0.000) 2.674 8.810 ( 1.083 1.083 0.000) 1.532 8.859 ( 1.662 1.662 0.000) 2.350 8.922 ( 1.878 1.878 0.000) 2.655 9.062 ( -3.216 -3.216 0.000) 4.547 9.179 ( -3.178 -3.178 0.000) 4.495 9.211 ( -1.266 -1.266 0.000) 1.790 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -15.085 13.246 -9.303) 22.126 1.236 ( -17.740 9.270 -9.949) 22.352 1.645 ( -0.993 5.206 8.284) 9.834 1.762 ( -5.894 6.786 10.432) 13.771 1.883 ( 2.110 3.518 2.976) 5.068 1.950 ( 4.321 3.996 2.701) 6.475 2.072 ( -8.022 1.807 -2.799) 8.687 2.146 ( -6.110 2.037 -5.450) 8.437 2.203 ( 3.256 -1.500 -2.702) 4.489 2.222 ( -0.831 -1.702 -3.551) 4.024 2.350 ( 5.029 0.879 -4.871) 7.057 2.431 ( 4.206 0.459 -0.776) 4.302 2.464 ( -0.147 -0.196 -3.602) 3.610 2.530 ( -0.778 -5.192 2.483) 5.808 2.575 ( -2.747 1.859 -0.983) 3.460 2.605 ( -1.921 0.833 -0.442) 2.140 2.662 ( -0.012 0.968 -2.220) 2.422 2.698 ( -2.559 -2.708 -2.951) 4.753 2.742 ( -1.994 -2.641 2.863) 4.376 2.816 ( -0.939 -1.337 -3.968) 4.291 2.894 ( -1.415 -0.095 0.625) 1.550 2.927 ( -0.063 -2.532 -1.789) 3.100 3.010 ( -2.145 -3.579 0.448) 4.196 3.038 ( -1.243 1.702 6.807) 7.126 3.143 ( -2.914 3.678 4.891) 6.778 3.160 ( 0.092 2.484 1.521) 2.915 3.234 ( -1.575 1.587 -1.233) 2.553 3.263 ( -2.775 1.964 5.117) 6.144 3.304 ( -2.033 4.178 3.835) 6.025 3.337 ( -1.875 3.229 7.298) 8.198 3.391 ( -0.205 2.516 -1.642) 3.011 3.497 ( 2.073 1.230 3.795) 4.496 3.527 ( 3.599 1.579 -0.379) 3.948 3.575 ( -0.404 0.828 4.160) 4.260 3.613 ( 0.277 1.190 -0.940) 1.541 3.703 ( -2.793 0.811 -1.040) 3.089 3.786 ( 1.619 0.095 1.904) 2.501 3.895 ( -0.207 2.095 1.715) 2.715 3.927 ( 2.487 -0.846 -2.453) 3.594 3.942 ( -1.455 0.215 -1.746) 2.283 4.039 ( 2.101 -0.224 -0.179) 2.121 4.101 ( 2.040 -0.221 -2.878) 3.534 4.165 ( -0.224 1.252 -4.066) 4.261 4.272 ( 1.883 -0.117 -1.850) 2.642 4.281 ( 0.511 -2.582 0.608) 2.701 4.315 ( -0.078 -2.037 -0.636) 2.135 4.363 ( -1.670 -2.910 -3.317) 4.718 4.498 ( 2.337 -0.533 2.343) 3.352 4.758 ( 0.514 0.156 0.140) 0.555 4.762 ( 0.351 0.010 -0.014) 0.351 4.844 ( 1.118 1.501 0.794) 2.034 4.890 ( 0.776 0.255 -0.294) 0.868 5.096 ( 0.640 -2.144 -0.912) 2.416 5.163 ( 1.071 -5.528 1.227) 5.762 5.236 ( 3.386 -3.249 0.785) 4.758 5.320 ( 0.298 -6.427 -0.562) 6.458 5.394 ( 0.789 -0.209 0.846) 1.175 5.426 ( 0.231 -0.820 1.907) 2.088 5.444 ( 0.123 0.858 -1.527) 1.756 5.528 ( 1.162 1.181 0.962) 1.916 5.563 ( 6.036 -0.347 -1.081) 6.142 5.611 ( 4.234 1.434 -0.925) 4.565 5.656 ( 1.193 -0.935 0.259) 1.538 5.710 ( 0.971 -3.547 -2.253) 4.313 5.759 ( 0.195 -3.814 -0.751) 3.892 5.787 ( -0.619 -4.032 -1.092) 4.223 5.824 ( -2.801 -1.364 -0.360) 3.136 5.946 ( 6.910 -1.120 1.522) 7.163 5.982 ( -1.854 -1.053 2.460) 3.255 6.051 ( 6.373 -3.945 1.244) 7.598 6.093 ( 2.402 -8.216 0.064) 8.560 6.136 ( 3.995 -4.403 0.975) 6.024 6.200 ( 1.305 -1.170 -0.264) 1.772 6.270 ( 0.122 -3.798 0.582) 3.844 6.334 ( 3.323 -3.523 -0.562) 4.876 6.408 ( -0.687 -2.796 -1.799) 3.395 6.524 ( 2.191 -1.128 1.093) 2.695 6.566 ( 0.216 0.612 -2.203) 2.297 6.575 ( 0.305 1.146 0.783) 1.421 6.688 ( -0.271 -1.362 1.149) 1.803 6.718 ( -1.276 3.251 0.076) 3.493 6.788 ( 0.032 2.283 -1.672) 2.830 6.839 ( -1.987 0.232 3.444) 3.983 6.899 ( -1.709 1.460 -0.834) 2.397 6.927 ( -0.735 -0.031 0.004) 0.735 6.985 ( -2.442 1.773 0.557) 3.069 7.109 ( 0.667 5.641 2.444) 6.184 7.175 ( -3.031 3.263 -2.780) 5.250 7.274 ( -3.477 6.329 -0.512) 7.239 7.317 ( -1.908 1.766 -1.861) 3.198 7.357 ( -4.250 3.490 0.415) 5.515 7.435 ( -4.810 7.358 -0.272) 8.796 7.508 ( -3.543 3.989 2.111) 5.738 7.553 ( -2.968 1.448 0.237) 3.311 7.644 ( -5.992 2.470 0.090) 6.482 7.692 ( -4.040 4.331 -1.033) 6.012 7.765 ( -2.077 2.919 1.180) 3.772 7.830 ( -2.954 1.136 -0.626) 3.227 7.843 ( -2.845 0.959 -0.938) 3.145 7.904 ( -1.505 0.897 1.849) 2.547 7.969 ( 3.047 -0.341 -0.799) 3.169 8.048 ( 4.037 2.927 -1.032) 5.093 8.126 ( 1.212 0.257 1.324) 1.814 8.212 ( 2.635 -1.238 -1.734) 3.389 8.274 ( 0.099 -1.150 -0.382) 1.216 8.292 ( 0.215 -3.157 -0.479) 3.200 8.332 ( 5.396 -0.998 -1.817) 5.781 8.391 ( 2.752 -4.059 -0.828) 4.973 8.432 ( 2.477 -0.743 0.591) 2.653 8.483 ( -1.452 -1.345 1.019) 2.226 8.558 ( 2.407 -0.223 -0.198) 2.426 8.624 ( 0.158 -2.018 1.141) 2.323 8.665 ( 3.856 -1.006 -0.364) 4.002 8.730 ( 1.008 -4.317 -0.116) 4.435 8.858 ( -2.958 -0.410 -0.463) 3.022 8.915 ( -0.922 0.644 0.303) 1.165 8.939 ( -2.082 -0.093 -0.159) 2.090 9.007 ( -2.482 0.272 1.573) 2.951 9.113 ( 3.876 -1.833 -0.322) 4.299 9.161 ( 3.615 -1.881 0.468) 4.102 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 16.061 16.061 0.000) 22.713 1.398 ( 15.572 15.572 0.000) 22.022 1.836 ( 1.819 1.819 0.000) 2.573 1.888 ( 1.359 1.359 0.000) 1.923 2.000 ( 0.419 0.419 0.000) 0.592 2.080 ( 1.016 1.016 0.000) 1.437 2.112 ( -0.430 -0.430 0.000) 0.608 2.166 ( -1.378 -1.378 0.000) 1.948 2.180 ( 0.359 0.359 0.000) 0.508 2.213 ( 0.753 0.753 0.000) 1.065 2.302 ( 5.003 5.003 0.000) 7.075 2.348 ( 1.455 1.455 0.000) 2.058 2.429 ( 4.089 4.089 0.000) 5.782 2.430 ( -6.807 -6.807 0.000) 9.626 2.543 ( -5.013 -5.013 0.000) 7.090 2.593 ( 2.067 2.067 0.000) 2.923 2.633 ( -1.333 -1.333 0.000) 1.885 2.659 ( -1.915 -1.915 0.000) 2.708 2.703 ( 5.436 5.436 0.000) 7.688 2.819 ( 5.873 5.873 0.000) 8.305 2.921 ( -0.072 -0.072 0.000) 0.102 2.956 ( -0.732 -0.732 0.000) 1.035 2.969 ( 1.833 1.833 0.000) 2.592 3.118 ( -3.982 -3.982 0.000) 5.631 3.164 ( 1.523 1.523 0.000) 2.154 3.176 ( -1.410 -1.410 0.000) 1.994 3.251 ( -0.018 -0.018 0.000) 0.025 3.304 ( 2.216 2.216 0.000) 3.134 3.423 ( 4.999 4.999 0.000) 7.070 3.429 ( -2.244 -2.244 0.000) 3.173 3.499 ( -1.361 -1.361 0.000) 1.925 3.510 ( 1.623 1.623 0.000) 2.295 3.529 ( -0.975 -0.975 0.000) 1.379 3.678 ( -2.355 -2.355 0.000) 3.331 3.717 ( 5.715 5.715 0.000) 8.083 3.807 ( 5.961 5.961 0.000) 8.430 3.822 ( 0.360 0.360 0.000) 0.510 3.888 ( 3.431 3.431 0.000) 4.852 3.909 ( 2.118 2.118 0.000) 2.996 3.919 ( -3.670 -3.670 0.000) 5.191 4.045 ( 0.839 0.839 0.000) 1.186 4.069 ( -0.047 -0.047 0.000) 0.066 4.106 ( -0.941 -0.941 0.000) 1.330 4.168 ( -3.586 -3.586 0.000) 5.072 4.248 ( -0.524 -0.524 0.000) 0.740 4.278 ( -3.063 -3.063 0.000) 4.331 4.280 ( -0.194 -0.194 0.000) 0.274 4.506 ( -1.684 -1.684 0.000) 2.382 4.755 ( -0.272 -0.272 0.000) 0.385 4.770 ( 0.061 0.061 0.000) 0.087 4.871 ( 1.394 1.394 0.000) 1.971 4.902 ( 0.182 0.182 0.000) 0.257 5.047 ( -1.876 -1.876 0.000) 2.653 5.073 ( -3.740 -3.740 0.000) 5.289 5.155 ( -4.818 -4.818 0.000) 6.814 5.191 ( -5.048 -5.048 0.000) 7.139 5.368 ( -1.932 -1.932 0.000) 2.733 5.435 ( -1.013 -1.013 0.000) 1.433 5.449 ( 1.284 1.284 0.000) 1.815 5.490 ( -4.429 -4.429 0.000) 6.263 5.572 ( -2.918 -2.918 0.000) 4.126 5.589 ( 1.639 1.639 0.000) 2.317 5.606 ( 0.466 0.466 0.000) 0.660 5.643 ( -2.039 -2.039 0.000) 2.884 5.717 ( -2.072 -2.072 0.000) 2.930 5.717 ( -0.234 -0.234 0.000) 0.331 5.828 ( 1.589 1.589 0.000) 2.248 5.910 ( -4.757 -4.757 0.000) 6.727 5.932 ( -4.591 -4.591 0.000) 6.493 5.978 ( -3.432 -3.432 0.000) 4.854 5.994 ( -2.968 -2.968 0.000) 4.198 6.056 ( -4.505 -4.505 0.000) 6.371 6.221 ( -0.894 -0.894 0.000) 1.264 6.236 ( 1.940 1.940 0.000) 2.743 6.262 ( -1.747 -1.747 0.000) 2.471 6.403 ( 1.895 1.895 0.000) 2.680 6.503 ( -1.721 -1.721 0.000) 2.434 6.507 ( -1.179 -1.179 0.000) 1.667 6.612 ( -3.167 -3.167 0.000) 4.479 6.651 ( -1.478 -1.478 0.000) 2.090 6.771 ( 4.274 4.274 0.000) 6.044 6.791 ( 1.810 1.810 0.000) 2.560 6.898 ( 0.790 0.790 0.000) 1.117 6.926 ( 0.962 0.962 0.000) 1.360 6.969 ( 1.514 1.514 0.000) 2.141 6.969 ( 0.105 0.105 0.000) 0.149 7.199 ( -0.416 -0.416 0.000) 0.589 7.224 ( 0.969 0.969 0.000) 1.371 7.324 ( 5.692 5.692 0.000) 8.049 7.401 ( 2.712 2.712 0.000) 3.835 7.421 ( 5.911 5.911 0.000) 8.360 7.615 ( 4.257 4.257 0.000) 6.020 7.627 ( 5.569 5.569 0.000) 7.876 7.643 ( 3.636 3.636 0.000) 5.142 7.655 ( 6.283 6.283 0.000) 8.885 7.803 ( -0.558 -0.558 0.000) 0.789 7.809 ( 3.981 3.981 0.000) 5.630 7.840 ( 0.839 0.839 0.000) 1.186 7.874 ( 4.133 4.133 0.000) 5.845 7.920 ( -0.706 -0.706 0.000) 0.998 7.973 ( 0.591 0.591 0.000) 0.836 8.085 ( -0.892 -0.892 0.000) 1.262 8.111 ( -3.178 -3.178 0.000) 4.495 8.142 ( -1.503 -1.503 0.000) 2.125 8.234 ( -2.950 -2.950 0.000) 4.172 8.249 ( -0.565 -0.565 0.000) 0.798 8.266 ( -1.760 -1.760 0.000) 2.489 8.324 ( -3.979 -3.979 0.000) 5.627 8.393 ( -1.708 -1.708 0.000) 2.416 8.498 ( 1.342 1.342 0.000) 1.897 8.510 ( -1.958 -1.958 0.000) 2.769 8.598 ( -2.469 -2.469 0.000) 3.492 8.637 ( -2.779 -2.779 0.000) 3.931 8.645 ( -2.312 -2.312 0.000) 3.270 8.866 ( 0.658 0.658 0.000) 0.931 8.909 ( -1.905 -1.905 0.000) 2.694 8.950 ( 2.969 2.969 0.000) 4.199 9.028 ( 1.086 1.086 0.000) 1.536 9.070 ( -1.741 -1.741 0.000) 2.463 9.136 ( -2.267 -2.267 0.000) 3.205 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -2.900 -2.900 0.000) 4.101 1.856 ( 2.900 2.900 0.000) 4.101 1.882 ( -1.922 -1.922 0.000) 2.718 1.882 ( 1.922 1.922 0.000) 2.718 2.032 ( -2.843 -2.843 0.000) 4.020 2.032 ( 2.843 2.843 0.000) 4.020 2.067 ( -1.443 -1.443 0.000) 2.041 2.067 ( 1.443 1.443 0.000) 2.041 2.143 ( -1.293 -1.293 0.000) 1.829 2.143 ( 1.293 1.293 0.000) 1.829 2.254 ( -3.990 -3.990 0.000) 5.643 2.254 ( 3.990 3.990 0.000) 5.643 2.387 ( -2.036 -2.036 0.000) 2.879 2.387 ( 2.036 2.036 0.000) 2.879 2.610 ( -0.749 -0.749 0.000) 1.059 2.610 ( 0.749 0.749 0.000) 1.059 2.754 ( -6.285 -6.285 0.000) 8.888 2.754 ( 6.285 6.285 0.000) 8.888 2.844 ( -6.242 -6.242 0.000) 8.828 2.844 ( 6.242 6.242 0.000) 8.828 2.909 ( -1.621 -1.621 0.000) 2.292 2.909 ( 1.621 1.621 0.000) 2.292 3.089 ( -1.689 -1.689 0.000) 2.388 3.089 ( 1.689 1.689 0.000) 2.388 3.138 ( -5.049 -5.049 0.000) 7.140 3.138 ( 5.049 5.049 -0.000) 7.140 3.273 ( -1.748 -1.748 0.000) 2.472 3.273 ( 1.748 1.748 0.000) 2.472 3.399 ( -2.256 -2.256 0.000) 3.191 3.399 ( 2.256 2.256 0.000) 3.191 3.540 ( -1.425 -1.425 0.000) 2.015 3.540 ( 1.425 1.425 0.000) 2.015 3.653 ( -1.391 -1.391 0.000) 1.966 3.653 ( 1.391 1.391 0.000) 1.966 3.769 ( -4.596 -4.596 0.000) 6.499 3.769 ( 4.596 4.596 0.000) 6.499 3.903 ( -3.323 -3.323 0.000) 4.699 3.903 ( 3.323 3.323 0.000) 4.699 3.970 ( -1.344 -1.344 0.000) 1.900 3.970 ( 1.344 1.344 0.000) 1.900 4.025 ( -2.378 -2.378 0.000) 3.363 4.025 ( 2.378 2.378 0.000) 3.363 4.120 ( -3.468 -3.468 0.000) 4.904 4.120 ( 3.468 3.468 0.000) 4.904 4.232 ( -1.270 -1.270 0.000) 1.797 4.232 ( 1.270 1.270 0.000) 1.797 4.357 ( -5.664 -5.664 0.000) 8.009 4.357 ( 5.664 5.664 0.000) 8.009 4.766 ( -0.427 -0.427 -0.000) 0.604 4.766 ( 0.427 0.427 -0.000) 0.604 4.929 ( -0.341 -0.341 0.000) 0.483 4.929 ( 0.341 0.341 0.000) 0.483 5.005 ( -1.380 -1.380 0.000) 1.952 5.005 ( 1.380 1.380 0.000) 1.952 5.014 ( -1.951 -1.951 0.000) 2.759 5.014 ( 1.951 1.951 0.000) 2.759 5.344 ( -1.163 -1.163 0.000) 1.645 5.344 ( 1.163 1.163 0.000) 1.645 5.467 ( -0.853 -0.853 0.000) 1.206 5.467 ( 0.853 0.853 0.000) 1.206 5.543 ( -1.914 -1.914 0.000) 2.707 5.543 ( 1.914 1.914 0.000) 2.707 5.642 ( -1.276 -1.276 0.000) 1.804 5.642 ( 1.276 1.276 0.000) 1.804 5.733 ( -3.531 -3.531 0.000) 4.993 5.733 ( 3.531 3.531 0.000) 4.993 5.766 ( -1.133 -1.133 0.000) 1.602 5.766 ( 1.133 1.133 0.000) 1.602 5.904 ( -1.569 -1.569 0.000) 2.218 5.904 ( 1.569 1.569 0.000) 2.218 5.932 ( -1.046 -1.046 0.000) 1.479 5.932 ( 1.046 1.046 0.000) 1.479 6.222 ( -0.426 -0.426 0.000) 0.603 6.222 ( 0.426 0.426 0.000) 0.603 6.369 ( -3.398 -3.398 0.000) 4.805 6.369 ( 3.398 3.398 0.000) 4.805 6.477 ( -1.261 -1.261 0.000) 1.783 6.477 ( 1.261 1.261 0.000) 1.783 6.571 ( -2.480 -2.480 0.000) 3.507 6.571 ( 2.480 2.480 -0.000) 3.507 6.838 ( -0.493 -0.493 0.000) 0.698 6.838 ( 0.493 0.493 0.000) 0.698 6.932 ( -0.429 -0.429 0.000) 0.607 6.932 ( 0.429 0.429 0.000) 0.607 7.034 ( -0.379 -0.379 0.000) 0.536 7.034 ( 0.379 0.379 0.000) 0.536 7.164 ( -1.733 -1.733 0.000) 2.451 7.164 ( 1.733 1.733 0.000) 2.451 7.458 ( -0.558 -0.558 0.000) 0.789 7.458 ( 0.558 0.558 0.000) 0.789 7.669 ( -5.311 -5.311 0.000) 7.511 7.669 ( 5.311 5.311 0.000) 7.511 7.708 ( -1.240 -1.240 0.000) 1.754 7.708 ( 1.240 1.240 0.000) 1.754 7.797 ( -0.680 -0.680 0.000) 0.962 7.797 ( 0.680 0.680 0.000) 0.962 7.857 ( -4.653 -4.653 0.000) 6.581 7.857 ( 4.653 4.653 0.000) 6.581 7.953 ( -1.072 -1.072 0.000) 1.516 7.953 ( 1.072 1.072 0.000) 1.516 8.046 ( -2.585 -2.585 0.000) 3.656 8.046 ( 2.585 2.585 0.000) 3.656 8.060 ( -2.125 -2.125 0.000) 3.005 8.060 ( 2.125 2.125 0.000) 3.005 8.180 ( -0.668 -0.668 0.000) 0.944 8.180 ( 0.668 0.668 0.000) 0.944 8.203 ( -0.237 -0.237 0.000) 0.335 8.203 ( 0.237 0.237 0.000) 0.335 8.469 ( -3.647 -3.647 0.000) 5.158 8.469 ( 3.647 3.647 0.000) 5.158 8.501 ( -1.440 -1.440 0.000) 2.036 8.501 ( 1.440 1.440 0.000) 2.036 8.580 ( -0.938 -0.938 0.000) 1.326 8.580 ( 0.938 0.938 0.000) 1.326 8.874 ( -0.147 -0.147 0.000) 0.209 8.874 ( 0.147 0.147 0.000) 0.209 9.034 ( -0.945 -0.945 0.000) 1.337 9.034 ( 0.945 0.945 0.000) 1.337 9.063 ( -1.239 -1.239 0.000) 1.752 9.063 ( 1.239 1.239 0.000) 1.752 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -23.157 0.000 0.000) 23.157 0.510 ( -25.766 0.000 0.000) 25.766 0.904 ( -44.778 0.000 0.000) 44.778 1.826 ( 3.236 -0.000 -0.000) 3.236 1.901 ( 1.444 -0.000 -0.000) 1.444 1.919 ( -4.115 0.000 0.000) 4.115 1.942 ( -1.974 0.000 0.000) 1.974 2.239 ( 2.172 -0.000 -0.000) 2.172 2.261 ( -8.732 0.000 0.000) 8.732 2.267 ( 2.479 -0.000 -0.000) 2.479 2.313 ( 5.344 -0.000 -0.000) 5.344 2.352 ( 1.103 -0.000 -0.000) 1.103 2.455 ( 7.610 -0.000 -0.000) 7.610 2.589 ( 4.333 -0.000 -0.000) 4.333 2.634 ( -0.977 0.000 0.000) 0.977 2.648 ( 2.056 -0.000 -0.000) 2.056 2.654 ( 6.797 -0.000 -0.000) 6.797 2.698 ( 6.120 -0.000 -0.000) 6.120 2.703 ( -6.223 0.000 0.000) 6.223 2.814 ( -1.098 0.000 0.000) 1.098 2.848 ( -1.716 0.000 0.000) 1.716 2.922 ( -8.230 0.000 0.000) 8.230 2.939 ( -7.362 0.000 0.000) 7.362 3.000 ( -0.432 0.000 0.000) 0.432 3.035 ( -8.665 0.000 0.000) 8.665 3.140 ( 2.171 -0.000 -0.000) 2.171 3.195 ( 0.511 -0.000 -0.000) 0.511 3.225 ( -0.204 0.000 0.000) 0.204 3.314 ( -7.344 0.000 0.000) 7.344 3.365 ( -2.165 0.000 0.000) 2.165 3.477 ( 4.002 -0.000 -0.000) 4.002 3.497 ( 6.693 -0.000 -0.000) 6.693 3.504 ( -5.483 0.000 0.000) 5.483 3.571 ( -4.350 0.000 0.000) 4.350 3.674 ( -0.075 0.000 0.000) 0.075 3.759 ( 1.138 -0.000 -0.000) 1.138 3.776 ( 3.818 -0.000 -0.000) 3.818 3.843 ( 2.637 -0.000 -0.000) 2.637 3.954 ( -0.921 0.000 0.000) 0.921 4.003 ( 1.101 -0.000 -0.000) 1.101 4.048 ( -1.405 0.000 0.000) 1.405 4.097 ( 5.065 -0.000 -0.000) 5.065 4.129 ( 2.478 -0.000 -0.000) 2.478 4.218 ( -2.839 0.000 0.000) 2.839 4.274 ( -1.690 0.000 0.000) 1.690 4.327 ( -1.011 0.000 0.000) 1.011 4.359 ( 1.819 -0.000 -0.000) 1.819 4.573 ( 2.468 -0.000 -0.000) 2.468 4.743 ( 0.023 -0.000 -0.000) 0.023 4.781 ( -0.228 0.000 0.000) 0.228 4.896 ( 1.784 -0.000 -0.000) 1.784 4.904 ( 2.167 -0.000 -0.000) 2.167 5.118 ( 0.355 -0.000 -0.000) 0.355 5.276 ( -1.128 0.000 0.000) 1.128 5.340 ( 2.163 -0.000 -0.000) 2.163 5.343 ( 0.240 -0.000 -0.000) 0.240 5.383 ( 1.044 -0.000 -0.000) 1.044 5.437 ( -1.171 0.000 0.000) 1.171 5.475 ( 1.730 -0.000 -0.000) 1.730 5.552 ( 0.713 -0.000 -0.000) 0.713 5.667 ( 1.990 -0.000 -0.000) 1.990 5.689 ( -1.834 0.000 0.000) 1.834 5.716 ( 7.195 -0.000 -0.000) 7.195 5.737 ( 7.703 -0.000 -0.000) 7.703 5.765 ( 2.225 -0.000 -0.000) 2.225 5.817 ( -1.386 0.000 0.000) 1.386 5.933 ( 0.062 -0.000 -0.000) 0.062 5.939 ( -3.207 0.000 0.000) 3.207 6.135 ( 6.749 -0.000 -0.000) 6.749 6.207 ( 1.268 -0.000 -0.000) 1.268 6.224 ( 2.148 -0.000 -0.000) 2.148 6.298 ( 3.160 -0.000 -0.000) 3.160 6.304 ( 5.073 -0.000 -0.000) 5.073 6.320 ( 10.099 -0.000 -0.000) 10.099 6.387 ( 1.018 -0.000 -0.000) 1.018 6.464 ( -2.796 0.000 0.000) 2.796 6.515 ( 0.655 -0.000 -0.000) 0.655 6.591 ( -0.583 0.000 0.000) 0.583 6.653 ( 2.471 -0.000 -0.000) 2.471 6.694 ( 3.947 -0.000 -0.000) 3.947 6.696 ( 3.851 -0.000 -0.000) 3.851 6.747 ( 1.212 -0.000 -0.000) 1.212 6.836 ( -3.198 0.000 0.000) 3.198 6.847 ( -2.479 0.000 0.000) 2.479 6.872 ( -0.289 0.000 0.000) 0.289 6.944 ( -6.422 0.000 0.000) 6.422 7.012 ( -3.544 0.000 0.000) 3.544 7.078 ( -6.850 0.000 0.000) 6.850 7.115 ( 1.842 -0.000 -0.000) 1.842 7.218 ( -2.719 0.000 0.000) 2.719 7.228 ( -8.589 0.000 0.000) 8.589 7.276 ( -4.100 0.000 0.000) 4.100 7.376 ( -5.296 0.000 0.000) 5.296 7.399 ( -7.694 0.000 0.000) 7.694 7.578 ( 3.339 -0.000 -0.000) 3.339 7.608 ( -1.642 0.000 0.000) 1.642 7.655 ( -2.584 0.000 0.000) 2.584 7.690 ( -1.531 0.000 0.000) 1.531 7.812 ( -2.273 0.000 0.000) 2.273 7.920 ( -0.418 0.000 0.000) 0.418 7.979 ( -1.732 0.000 0.000) 1.732 8.022 ( 0.214 -0.000 -0.000) 0.214 8.069 ( -5.469 0.000 0.000) 5.469 8.226 ( 1.796 -0.000 -0.000) 1.796 8.272 ( -0.914 0.000 0.000) 0.914 8.379 ( 7.553 -0.000 -0.000) 7.553 8.423 ( 1.086 -0.000 -0.000) 1.086 8.502 ( 2.890 -0.000 -0.000) 2.890 8.508 ( 2.949 -0.000 -0.000) 2.949 8.544 ( 2.495 -0.000 -0.000) 2.495 8.579 ( 0.211 -0.000 -0.000) 0.211 8.666 ( 5.115 -0.000 -0.000) 5.115 8.693 ( -3.994 0.000 0.000) 3.994 8.787 ( -0.006 0.000 0.000) 0.006 8.792 ( 0.044 -0.000 -0.000) 0.044 8.841 ( -2.165 0.000 0.000) 2.165 8.900 ( -2.419 0.000 0.000) 2.419 9.130 ( 2.026 -0.000 -0.000) 2.026 9.206 ( 2.210 -0.000 -0.000) 2.210 9.217 ( 3.152 -0.000 -0.000) 3.152 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 16.651 -0.000 11.942) 20.491 1.140 ( 19.434 -0.000 11.493) 22.578 1.602 ( 0.792 0.000 -9.777) 9.809 1.676 ( 4.965 0.000 -10.613) 11.718 1.843 ( 0.942 0.000 -1.689) 1.934 1.904 ( 3.055 -0.000 -0.400) 3.081 2.019 ( 6.835 -0.000 7.941) 10.477 2.174 ( -1.490 -0.000 4.370) 4.617 2.214 ( -3.369 0.000 -0.081) 3.370 2.241 ( 0.795 -0.000 2.397) 2.525 2.320 ( -4.782 0.000 5.225) 7.083 2.422 ( -5.240 0.000 -1.457) 5.439 2.480 ( -0.593 -0.000 3.347) 3.399 2.535 ( 4.989 -0.000 -0.906) 5.070 2.587 ( -0.685 0.000 0.386) 0.787 2.606 ( 0.891 -0.000 1.001) 1.340 2.648 ( 0.165 0.000 -0.691) 0.711 2.708 ( 5.143 -0.000 4.684) 6.956 2.791 ( 1.798 -0.000 -1.034) 2.074 2.834 ( 2.361 -0.000 -0.862) 2.514 2.920 ( 1.490 -0.000 3.371) 3.686 2.983 ( 2.021 0.000 -4.548) 4.977 3.005 ( 1.054 -0.000 -0.333) 1.105 3.061 ( 4.500 -0.000 -3.585) 5.754 3.095 ( -0.206 0.000 -4.636) 4.640 3.131 ( 7.237 -0.000 -5.986) 9.392 3.173 ( -0.639 0.000 -4.000) 4.051 3.235 ( 2.801 -0.000 3.669) 4.616 3.270 ( -1.037 0.000 -5.126) 5.230 3.299 ( 1.078 0.000 -6.261) 6.354 3.375 ( -2.252 -0.000 3.628) 4.270 3.465 ( 0.159 0.000 -1.119) 1.131 3.527 ( -3.983 0.000 -4.556) 6.051 3.561 ( -4.174 0.000 -4.884) 6.424 3.604 ( 0.682 -0.000 1.602) 1.741 3.692 ( 2.075 -0.000 2.134) 2.977 3.815 ( -2.016 0.000 1.709) 2.643 3.849 ( 0.826 0.000 -4.617) 4.690 3.940 ( -1.436 0.000 0.685) 1.591 3.950 ( -0.437 -0.000 2.616) 2.652 4.014 ( -3.771 0.000 1.996) 4.267 4.110 ( -1.883 -0.000 3.367) 3.858 4.158 ( 1.293 -0.000 2.450) 2.771 4.268 ( -3.662 0.000 1.428) 3.931 4.317 ( 1.614 -0.000 -1.035) 1.917 4.333 ( 3.440 -0.000 1.369) 3.703 4.389 ( -0.586 -0.000 2.546) 2.613 4.503 ( -2.571 0.000 -1.798) 3.137 4.753 ( 0.333 -0.000 0.925) 0.983 4.767 ( -0.283 0.000 -0.995) 1.034 4.826 ( -2.761 0.000 -1.419) 3.105 4.887 ( -0.923 0.000 0.882) 1.276 5.119 ( -0.386 -0.000 1.326) 1.381 5.230 ( -2.428 0.000 -1.975) 3.129 5.285 ( 0.346 0.000 -2.466) 2.490 5.370 ( -0.303 -0.000 0.881) 0.931 5.396 ( 0.290 -0.000 2.040) 2.061 5.430 ( -0.598 0.000 -1.082) 1.236 5.440 ( 0.328 0.000 -1.688) 1.719 5.507 ( -0.497 0.000 -0.991) 1.109 5.576 ( -6.501 0.000 1.771) 6.738 5.596 ( -5.748 0.000 -0.128) 5.749 5.654 ( -1.038 0.000 -1.358) 1.709 5.736 ( -1.556 -0.000 3.205) 3.563 5.774 ( 1.889 -0.000 3.039) 3.578 5.840 ( 1.507 -0.000 -0.615) 1.628 5.901 ( -0.212 0.000 -0.791) 0.819 5.946 ( -2.612 0.000 -2.745) 3.789 5.989 ( -0.820 0.000 -0.854) 1.184 6.090 ( -7.299 0.000 -0.769) 7.340 6.154 ( -4.893 0.000 -0.201) 4.898 6.213 ( -0.884 0.000 0.009) 0.884 6.258 ( -2.065 0.000 1.277) 2.428 6.269 ( -1.366 0.000 0.532) 1.466 6.402 ( -1.238 0.000 -0.262) 1.266 6.473 ( -0.306 -0.000 3.477) 3.491 6.521 ( 0.057 0.000 -0.328) 0.333 6.551 ( -1.548 0.000 -3.090) 3.456 6.606 ( -1.706 0.000 1.315) 2.154 6.644 ( -0.968 0.000 -1.333) 1.647 6.698 ( 1.189 -0.000 1.596) 1.991 6.734 ( -0.628 0.000 -0.606) 0.873 6.859 ( 2.858 -0.000 -0.507) 2.902 6.882 ( 1.311 -0.000 -0.538) 1.417 6.916 ( 3.043 -0.000 -1.102) 3.237 6.974 ( 4.019 -0.000 -3.938) 5.627 7.032 ( -0.055 -0.000 0.131) 0.142 7.135 ( 1.210 -0.000 2.650) 2.913 7.195 ( 2.192 -0.000 -0.778) 2.326 7.296 ( -1.175 -0.000 1.637) 2.015 7.304 ( 5.060 -0.000 1.388) 5.247 7.383 ( 7.423 -0.000 -2.312) 7.775 7.462 ( 1.035 -0.000 -1.056) 1.478 7.533 ( 1.696 -0.000 -0.456) 1.757 7.616 ( 2.049 -0.000 1.110) 2.331 7.661 ( 11.453 -0.000 1.521) 11.553 7.726 ( 1.188 -0.000 0.218) 1.208 7.807 ( 4.828 -0.000 3.693) 6.079 7.845 ( 2.494 -0.000 -0.318) 2.514 7.885 ( -0.007 0.000 -3.035) 3.035 7.982 ( -0.894 0.000 0.194) 0.915 8.010 ( -5.541 0.000 0.324) 5.551 8.121 ( -1.220 0.000 -1.292) 1.777 8.217 ( -1.328 0.000 0.213) 1.345 8.283 ( 0.912 -0.000 3.141) 3.271 8.335 ( -1.236 -0.000 2.559) 2.842 8.340 ( -6.978 0.000 -0.747) 7.018 8.421 ( -0.988 0.000 -1.900) 2.142 8.458 ( -4.478 0.000 1.155) 4.625 8.509 ( 0.000 -0.000 0.239) 0.239 8.533 ( -1.802 0.000 -0.715) 1.939 8.646 ( 1.781 -0.000 -0.312) 1.808 8.677 ( -3.872 0.000 0.003) 3.872 8.779 ( -1.201 0.000 0.076) 1.204 8.874 ( 3.787 -0.000 1.602) 4.112 8.890 ( 3.205 -0.000 0.094) 3.206 8.944 ( 2.167 -0.000 -0.784) 2.305 9.014 ( 0.976 0.000 -3.712) 3.838 9.133 ( -4.227 0.000 -0.002) 4.227 9.183 ( -4.590 0.000 0.739) 4.649 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -0.000 13.141 -0.000) 13.141 1.484 ( 0.000 7.810 0.000) 7.810 1.599 ( 0.000 4.391 0.000) 4.391 1.725 ( 0.000 5.084 0.000) 5.084 1.841 ( 0.000 7.678 0.000) 7.678 1.881 ( 0.000 1.742 0.000) 1.742 2.153 ( 0.000 -0.122 -0.000) 0.122 2.168 ( -0.000 -1.096 0.000) 1.096 2.213 ( 0.000 1.347 0.000) 1.347 2.239 ( -0.000 -1.920 -0.000) 1.920 2.337 ( 0.000 -1.499 0.000) 1.499 2.385 ( -0.000 1.051 -0.000) 1.051 2.507 ( 0.000 3.167 0.000) 3.167 2.541 ( 0.000 -5.766 -0.000) 5.766 2.579 ( 0.000 -0.520 0.000) 0.520 2.645 ( 0.000 0.880 -0.000) 0.880 2.695 ( -0.000 -0.811 -0.000) 0.811 2.733 ( 0.000 -4.456 0.000) 4.456 2.766 ( 0.000 -1.580 0.000) 1.580 2.886 ( 0.000 0.035 0.000) 0.035 2.902 ( -0.000 1.073 -0.000) 1.073 2.941 ( 0.000 0.177 0.000) 0.177 2.962 ( 0.000 -2.658 -0.000) 2.658 3.026 ( 0.000 0.331 0.000) 0.331 3.132 ( 0.000 -2.458 -0.000) 2.458 3.195 ( 0.000 2.169 0.000) 2.169 3.226 ( 0.000 0.225 0.000) 0.225 3.261 ( 0.000 6.318 0.000) 6.318 3.331 ( 0.000 4.592 0.000) 4.592 3.372 ( 0.000 -0.720 0.000) 0.720 3.412 ( -0.000 4.801 -0.000) 4.801 3.432 ( 0.000 3.729 -0.000) 3.729 3.503 ( 0.000 3.377 0.000) 3.377 3.573 ( 0.000 2.929 0.000) 2.929 3.673 ( 0.000 -3.737 0.000) 3.737 3.686 ( -0.000 3.397 0.000) 3.397 3.834 ( 0.000 1.265 0.000) 1.265 3.881 ( 0.000 2.728 -0.000) 2.728 3.895 ( -0.000 2.007 0.000) 2.007 3.928 ( 0.000 0.022 0.000) 0.022 4.022 ( 0.000 1.178 0.000) 1.178 4.069 ( 0.000 -1.478 0.000) 1.478 4.187 ( 0.000 0.586 0.000) 0.586 4.222 ( -0.000 0.255 0.000) 0.255 4.293 ( 0.000 -6.004 -0.000) 6.004 4.301 ( -0.000 -2.551 0.000) 2.551 4.422 ( 0.000 -3.100 0.000) 3.100 4.445 ( -0.000 1.250 -0.000) 1.250 4.747 ( 0.000 -0.340 0.000) 0.340 4.759 ( 0.000 0.180 0.000) 0.180 4.834 ( 0.000 2.648 0.000) 2.648 4.881 ( 0.000 0.505 0.000) 0.505 5.089 ( 0.000 -2.218 0.000) 2.218 5.143 ( 0.000 -5.201 0.000) 5.201 5.211 ( 0.000 -5.858 0.000) 5.858 5.315 ( 0.000 -7.461 0.000) 7.461 5.384 ( 0.000 -0.645 0.000) 0.645 5.417 ( 0.000 -0.719 0.000) 0.719 5.458 ( 0.000 -0.595 0.000) 0.595 5.479 ( -0.000 -0.619 0.000) 0.619 5.521 ( 0.000 1.872 0.000) 1.872 5.562 ( 0.000 3.257 0.000) 3.257 5.662 ( 0.000 -1.127 0.000) 1.127 5.692 ( 0.000 -1.820 0.000) 1.820 5.755 ( 0.000 -6.592 0.000) 6.592 5.812 ( 0.000 -1.488 0.000) 1.488 5.822 ( 0.000 -2.327 -0.000) 2.327 5.903 ( 0.000 -1.372 0.000) 1.372 5.967 ( 0.000 -3.516 0.000) 3.516 6.017 ( 0.000 -3.743 0.000) 3.743 6.075 ( 0.000 -2.044 0.000) 2.044 6.080 ( 0.000 -7.931 0.000) 7.931 6.187 ( 0.000 -1.389 0.000) 1.389 6.280 ( 0.000 -1.263 0.000) 1.263 6.289 ( 0.000 -5.933 0.000) 5.933 6.422 ( 0.000 -2.550 0.000) 2.550 6.499 ( 0.000 -0.481 0.000) 0.481 6.557 ( 0.000 -2.001 0.000) 2.001 6.571 ( 0.000 2.994 0.000) 2.994 6.687 ( 0.000 0.365 -0.000) 0.365 6.751 ( 0.000 2.880 0.000) 2.880 6.769 ( -0.000 3.074 0.000) 3.074 6.877 ( 0.000 0.969 0.000) 0.969 6.901 ( 0.000 -1.735 0.000) 1.735 6.956 ( 0.000 -1.415 0.000) 1.415 7.002 ( 0.000 2.446 0.000) 2.446 7.094 ( 0.000 4.399 0.000) 4.399 7.202 ( 0.000 4.613 -0.000) 4.613 7.314 ( 0.000 3.958 0.000) 3.958 7.347 ( 0.000 4.688 0.000) 4.688 7.407 ( 0.000 6.572 0.000) 6.572 7.474 ( 0.000 6.861 0.000) 6.861 7.528 ( 0.000 3.478 0.000) 3.478 7.597 ( 0.000 4.666 0.000) 4.666 7.689 ( 0.000 2.219 0.000) 2.219 7.758 ( 0.000 2.101 0.000) 2.101 7.817 ( 0.000 1.061 0.000) 1.061 7.838 ( 0.000 -0.858 -0.000) 0.858 7.909 ( 0.000 1.098 0.000) 1.098 7.910 ( -0.000 2.103 -0.000) 2.103 7.977 ( 0.000 -0.241 0.000) 0.241 7.984 ( 0.000 1.666 0.000) 1.666 8.054 ( 0.000 2.468 0.000) 2.468 8.177 ( 0.000 -1.796 0.000) 1.796 8.221 ( 0.000 -0.695 -0.000) 0.695 8.283 ( 0.000 -3.682 0.000) 3.682 8.322 ( 0.000 -0.263 0.000) 0.263 8.352 ( -0.000 -4.197 0.000) 4.197 8.429 ( 0.000 -0.472 0.000) 0.472 8.509 ( 0.000 -1.440 -0.000) 1.440 8.569 ( 0.000 -0.566 0.000) 0.566 8.571 ( -0.000 0.085 -0.000) 0.085 8.642 ( 0.000 -3.958 0.000) 3.958 8.708 ( 0.000 -4.111 0.000) 4.111 8.898 ( 0.000 -0.929 0.000) 0.929 8.908 ( 0.000 -2.094 0.000) 2.094 8.983 ( 0.000 1.292 0.000) 1.292 9.036 ( 0.000 0.047 0.000) 0.047 9.074 ( 0.000 -0.557 0.000) 0.557 9.107 ( -0.000 -1.365 0.000) 1.365 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 15.652 17.327 0.000) 23.350 1.116 ( 11.092 21.184 0.000) 23.912 1.723 ( 6.628 3.199 -0.000) 7.360 1.830 ( 3.508 8.348 0.000) 9.056 1.916 ( 6.978 1.380 -0.000) 7.113 2.017 ( 6.016 8.107 0.000) 10.096 2.050 ( 3.515 -5.616 -0.000) 6.626 2.117 ( -0.886 -1.075 -0.000) 1.393 2.208 ( 1.207 -6.414 -0.000) 6.526 2.229 ( -2.938 0.429 0.000) 2.969 2.246 ( -0.022 2.182 0.000) 2.182 2.337 ( -0.478 3.109 0.000) 3.146 2.453 ( -1.719 -6.550 -0.000) 6.772 2.563 ( -4.233 -1.338 0.000) 4.439 2.569 ( 0.854 5.006 0.000) 5.078 2.605 ( 0.843 4.327 0.000) 4.409 2.636 ( -0.152 -1.989 -0.000) 1.995 2.651 ( -2.068 -0.064 0.000) 2.069 2.761 ( -1.782 2.401 0.000) 2.990 2.789 ( -5.507 0.995 0.000) 5.596 2.885 ( 2.383 0.489 -0.000) 2.432 2.927 ( -1.550 1.514 0.000) 2.167 3.021 ( -3.582 3.399 0.000) 4.938 3.108 ( 2.805 3.674 0.000) 4.622 3.166 ( 1.402 -1.499 -0.000) 2.052 3.188 ( -0.169 0.724 0.000) 0.743 3.215 ( 2.587 -0.312 -0.000) 2.605 3.295 ( 1.049 -0.050 -0.000) 1.050 3.342 ( 2.363 3.749 0.000) 4.432 3.375 ( 5.086 -2.164 -0.000) 5.527 3.436 ( 3.167 -6.266 -0.000) 7.021 3.521 ( -0.654 0.124 0.000) 0.666 3.558 ( 1.403 -3.576 -0.000) 3.842 3.619 ( 2.071 1.995 -0.000) 2.876 3.687 ( 0.422 -1.073 -0.000) 1.153 3.720 ( 2.870 7.367 0.000) 7.907 3.800 ( 2.736 -2.470 -0.000) 3.686 3.841 ( 0.896 4.209 0.000) 4.303 3.881 ( -1.125 -5.859 -0.000) 5.966 3.940 ( -1.157 -1.036 0.000) 1.553 4.018 ( 3.108 -4.919 -0.000) 5.819 4.067 ( 1.342 -2.042 -0.000) 2.444 4.130 ( -1.871 4.163 0.000) 4.564 4.247 ( -1.108 0.290 0.000) 1.145 4.281 ( -3.402 -0.271 0.000) 3.413 4.309 ( -2.702 3.008 0.000) 4.044 4.333 ( -1.727 -1.044 0.000) 2.018 4.520 ( -0.034 -2.393 -0.000) 2.393 4.753 ( 0.894 -0.461 -0.000) 1.005 4.768 ( -0.625 -0.868 -0.000) 1.070 4.857 ( 0.315 0.272 -0.000) 0.416 4.884 ( 1.281 -2.089 -0.000) 2.451 5.087 ( -1.874 -0.801 0.000) 2.038 5.175 ( -6.138 -1.580 0.000) 6.338 5.253 ( -4.641 -3.153 0.000) 5.611 5.299 ( -4.517 -0.437 0.000) 4.538 5.407 ( -0.695 -1.042 -0.000) 1.252 5.423 ( 0.303 -0.255 -0.000) 0.396 5.448 ( -0.720 -0.142 0.000) 0.734 5.536 ( 1.537 -2.513 -0.000) 2.946 5.556 ( -0.835 -5.939 -0.000) 5.998 5.611 ( -0.540 -1.380 -0.000) 1.482 5.635 ( 0.093 -2.939 -0.000) 2.941 5.697 ( -3.453 -0.107 0.000) 3.455 5.752 ( -0.899 0.173 0.000) 0.915 5.768 ( -4.422 0.318 0.000) 4.433 5.839 ( -4.589 3.136 0.000) 5.558 5.960 ( -1.655 -7.476 -0.000) 7.657 6.014 ( -0.631 1.047 0.000) 1.223 6.075 ( -3.553 -7.028 -0.000) 7.876 6.088 ( -8.155 -1.854 0.000) 8.363 6.144 ( -3.720 -4.691 -0.000) 5.987 6.206 ( 0.676 -1.127 -0.000) 1.314 6.270 ( -2.859 -1.379 0.000) 3.174 6.323 ( -5.309 -2.069 0.000) 5.698 6.377 ( -0.680 1.719 0.000) 1.849 6.532 ( -2.145 -2.578 -0.000) 3.354 6.551 ( -1.661 -0.585 0.000) 1.761 6.618 ( 2.493 1.774 -0.000) 3.060 6.684 ( 0.411 -2.404 -0.000) 2.439 6.703 ( 0.760 3.013 0.000) 3.108 6.760 ( 1.198 0.095 -0.000) 1.202 6.872 ( 1.882 -0.467 -0.000) 1.939 6.903 ( 2.140 0.062 -0.000) 2.141 6.921 ( 0.653 2.983 0.000) 3.054 7.003 ( -1.369 1.077 0.000) 1.742 7.114 ( 5.302 -2.183 -0.000) 5.734 7.215 ( 3.125 5.581 0.000) 6.397 7.221 ( 3.962 6.445 0.000) 7.566 7.296 ( 5.278 0.847 -0.000) 5.345 7.355 ( 3.434 3.548 0.000) 4.938 7.437 ( 6.215 3.845 -0.000) 7.309 7.545 ( 2.925 6.043 0.000) 6.713 7.562 ( 4.301 -1.004 -0.000) 4.417 7.627 ( 0.233 10.581 0.000) 10.583 7.689 ( 6.104 0.442 -0.000) 6.120 7.762 ( 4.300 2.562 -0.000) 5.005 7.800 ( 3.197 3.654 0.000) 4.855 7.835 ( -0.494 2.396 0.000) 2.446 7.934 ( 1.414 -0.411 -0.000) 1.472 7.971 ( -1.397 -1.232 0.000) 1.862 8.039 ( 2.560 -3.402 -0.000) 4.258 8.149 ( 0.359 -1.654 -0.000) 1.693 8.198 ( -3.070 1.995 0.000) 3.661 8.237 ( 0.278 -3.674 -0.000) 3.685 8.274 ( -0.782 -0.709 0.000) 1.056 8.355 ( -4.838 -1.548 0.000) 5.079 8.364 ( -1.747 -6.361 -0.000) 6.596 8.447 ( -2.071 0.037 0.000) 2.071 8.488 ( -0.057 0.702 0.000) 0.704 8.557 ( -0.612 -3.516 -0.000) 3.569 8.634 ( -1.138 0.371 0.000) 1.197 8.661 ( -1.460 -3.802 -0.000) 4.073 8.728 ( -4.511 -0.688 0.000) 4.563 8.856 ( 0.192 2.897 0.000) 2.904 8.902 ( 1.517 2.874 0.000) 3.250 8.950 ( -1.002 0.350 0.000) 1.062 9.028 ( -1.804 0.156 0.000) 1.811 9.110 ( -2.247 -3.501 -0.000) 4.160 9.165 ( -0.517 -3.156 -0.000) 3.198 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -14.125 14.125 -5.766) 20.792 1.471 ( -13.930 13.930 -6.732) 20.819 1.776 ( -5.335 5.335 5.391) 9.273 1.877 ( -4.306 4.306 3.446) 6.997 1.941 ( -0.204 0.204 2.729) 2.744 1.999 ( 1.473 -1.473 5.454) 5.838 2.083 ( -2.478 2.478 7.614) 8.382 2.114 ( 1.456 -1.456 0.043) 2.060 2.180 ( 1.328 -1.328 -2.302) 2.970 2.276 ( 0.482 -0.482 -4.698) 4.747 2.311 ( 3.388 -3.388 -3.643) 6.019 2.417 ( -0.504 0.504 -1.521) 1.680 2.419 ( 5.746 -5.746 0.590) 8.147 2.521 ( -5.202 5.202 -7.922) 10.811 2.559 ( 2.374 -2.374 1.382) 3.630 2.620 ( 2.914 -2.914 0.632) 4.169 2.644 ( -1.773 1.773 -2.426) 3.488 2.696 ( -3.089 3.089 -6.913) 8.177 2.757 ( -4.368 4.368 -2.359) 6.612 2.851 ( -4.742 4.742 -4.553) 8.106 2.870 ( 2.164 -2.164 2.136) 3.732 2.942 ( -0.661 0.661 2.275) 2.460 2.949 ( -0.214 0.214 -0.186) 0.355 3.071 ( -0.874 0.874 5.029) 5.179 3.142 ( 3.082 -3.082 4.817) 6.496 3.188 ( 0.307 -0.307 -1.636) 1.692 3.236 ( -0.359 0.359 0.238) 0.561 3.339 ( -2.831 2.831 -1.808) 4.393 3.390 ( -4.591 4.591 1.914) 6.769 3.396 ( 0.054 -0.054 6.633) 6.634 3.439 ( -2.191 2.191 3.169) 4.432 3.505 ( -0.125 0.125 0.813) 0.832 3.539 ( -1.991 1.991 1.077) 3.015 3.600 ( 0.104 -0.104 4.586) 4.588 3.699 ( -4.394 4.394 1.579) 6.411 3.704 ( -2.727 2.727 0.255) 3.865 3.853 ( 0.298 -0.298 0.245) 0.488 3.863 ( -2.228 2.228 4.321) 5.348 3.949 ( -0.848 0.848 -1.857) 2.211 3.958 ( -1.782 1.782 -1.755) 3.071 4.001 ( 1.646 -1.646 -2.628) 3.511 4.099 ( 2.269 -2.269 -0.362) 3.229 4.179 ( 0.447 -0.447 -3.018) 3.083 4.231 ( 3.150 -3.150 1.980) 4.875 4.249 ( 2.750 -2.750 -7.312) 8.281 4.289 ( 0.421 -0.421 -1.328) 1.455 4.291 ( 0.843 -0.843 -1.022) 1.570 4.476 ( 1.924 -1.924 2.870) 3.955 4.756 ( 0.209 -0.209 -0.138) 0.326 4.766 ( -0.088 0.088 0.345) 0.366 4.872 ( -1.298 1.298 -0.245) 1.853 4.896 ( -0.332 0.332 0.624) 0.781 5.053 ( 1.849 -1.849 -0.545) 2.672 5.071 ( 3.226 -3.226 0.098) 4.563 5.159 ( 5.051 -5.051 -0.150) 7.145 5.185 ( 5.149 -5.149 0.713) 7.316 5.370 ( 1.470 -1.470 -0.171) 2.086 5.407 ( 1.184 -1.184 2.194) 2.760 5.465 ( -0.845 0.845 -1.732) 2.104 5.501 ( 3.681 -3.681 -0.969) 5.296 5.568 ( 3.163 -3.163 0.323) 4.484 5.590 ( -1.169 1.169 0.670) 1.784 5.634 ( -0.081 0.081 -2.513) 2.516 5.656 ( 1.956 -1.956 -0.661) 2.844 5.713 ( 1.614 -1.614 -0.305) 2.303 5.718 ( 0.789 -0.789 0.321) 1.161 5.841 ( -1.060 1.060 -1.836) 2.370 5.900 ( 4.203 -4.203 0.721) 5.987 5.920 ( 4.267 -4.267 1.131) 6.140 5.968 ( 1.438 -1.438 1.314) 2.421 5.985 ( 3.761 -3.761 0.726) 5.368 6.029 ( 4.306 -4.306 2.142) 6.455 6.202 ( -0.947 0.947 1.105) 1.736 6.225 ( 0.505 -0.505 0.111) 0.723 6.286 ( 2.068 -2.068 -1.869) 3.471 6.390 ( 0.036 -0.036 0.747) 0.749 6.497 ( 0.817 -0.817 0.375) 1.215 6.543 ( 0.864 -0.864 -2.138) 2.462 6.612 ( 0.329 -0.329 0.298) 0.553 6.643 ( 1.388 -1.388 1.649) 2.563 6.793 ( -2.214 2.214 -0.355) 3.151 6.805 ( -2.229 2.229 1.077) 3.332 6.883 ( -0.515 0.515 -0.885) 1.146 6.890 ( -0.874 0.874 1.154) 1.691 6.949 ( -0.874 0.874 -0.986) 1.581 7.014 ( -1.188 1.188 -2.593) 3.089 7.180 ( 0.066 -0.066 1.285) 1.289 7.205 ( -1.265 1.265 2.038) 2.712 7.359 ( -2.794 2.794 -1.149) 4.115 7.420 ( -3.441 3.441 -1.155) 5.002 7.433 ( -7.311 7.311 -3.564) 10.937 7.574 ( -5.456 5.456 3.157) 8.337 7.584 ( -3.649 3.649 0.805) 5.223 7.670 ( -6.295 6.295 -0.175) 8.903 7.682 ( -4.957 4.957 -1.400) 7.149 7.791 ( -1.045 1.045 6.422) 6.590 7.800 ( -2.660 2.660 0.164) 3.766 7.863 ( -1.382 1.382 1.040) 2.214 7.868 ( -1.337 1.337 -2.415) 3.068 7.896 ( 0.426 -0.426 -1.604) 1.713 7.978 ( -0.992 0.992 -1.199) 1.846 8.089 ( 0.161 -0.161 0.879) 0.908 8.113 ( 1.809 -1.809 -0.924) 2.720 8.159 ( 2.853 -2.853 -1.617) 4.347 8.221 ( 2.508 -2.508 0.874) 3.653 8.266 ( 1.769 -1.769 -0.141) 2.506 8.287 ( 3.329 -3.329 -1.241) 4.869 8.312 ( 4.150 -4.150 0.884) 5.936 8.402 ( 0.219 -0.219 -2.138) 2.161 8.491 ( -1.305 1.305 0.618) 1.946 8.514 ( 1.906 -1.906 -0.196) 2.702 8.579 ( 2.317 -2.317 2.079) 3.881 8.643 ( 2.934 -2.934 -0.400) 4.168 8.648 ( 2.458 -2.458 -0.217) 3.483 8.864 ( -0.736 0.736 -0.006) 1.041 8.895 ( 1.212 -1.212 1.221) 2.104 8.971 ( -2.455 2.455 -1.854) 3.936 9.028 ( -1.575 1.575 0.232) 2.240 9.075 ( 1.833 -1.833 -0.545) 2.650 9.118 ( 2.423 -2.423 1.521) 3.749 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 14.002 7.179 -0.000) 15.735 1.702 ( 11.195 13.213 0.000) 17.318 1.763 ( 9.704 -6.513 -0.000) 11.687 1.844 ( 4.662 -3.186 -0.000) 5.647 1.924 ( 5.610 -6.394 -0.000) 8.506 1.978 ( 6.616 -10.259 -0.000) 12.208 2.112 ( -1.958 -3.392 -0.000) 3.917 2.156 ( -4.752 -3.384 0.000) 5.834 2.179 ( -3.079 0.922 0.000) 3.214 2.209 ( -1.114 5.290 0.000) 5.407 2.318 ( -9.743 -2.659 0.000) 10.100 2.371 ( -5.659 1.005 0.000) 5.748 2.393 ( -1.449 4.579 0.000) 4.803 2.494 ( -6.427 0.347 0.000) 6.436 2.535 ( 2.827 3.324 0.000) 4.363 2.629 ( -0.924 -0.888 0.000) 1.281 2.682 ( 7.231 4.761 -0.000) 8.658 2.731 ( -1.905 7.751 0.000) 7.982 2.814 ( 2.662 4.578 0.000) 5.295 2.885 ( -1.329 -2.442 -0.000) 2.780 2.916 ( 6.200 1.865 -0.000) 6.474 2.946 ( -1.500 -3.157 -0.000) 3.495 2.958 ( -0.691 0.180 0.000) 0.714 3.097 ( -0.679 -5.574 -0.000) 5.615 3.133 ( -0.191 5.285 0.000) 5.288 3.178 ( 1.052 -0.235 -0.000) 1.077 3.228 ( 2.305 -3.027 -0.000) 3.805 3.320 ( -1.822 -5.003 -0.000) 5.325 3.380 ( 0.194 1.490 0.000) 1.502 3.418 ( 2.263 -1.935 -0.000) 2.977 3.479 ( 9.670 -4.668 -0.000) 10.738 3.511 ( 2.755 -0.137 -0.000) 2.758 3.555 ( 0.918 4.668 0.000) 4.758 3.610 ( 2.263 -2.410 -0.000) 3.306 3.678 ( 3.736 -12.595 -0.000) 13.137 3.799 ( 5.056 0.787 -0.000) 5.117 3.861 ( 2.646 -3.182 -0.000) 4.138 3.915 ( -0.351 2.932 0.000) 2.953 3.937 ( 1.457 -0.250 -0.000) 1.478 3.957 ( 0.963 2.632 0.000) 2.803 4.023 ( 2.344 0.618 -0.000) 2.424 4.074 ( -4.447 -0.549 0.000) 4.481 4.125 ( -2.089 3.652 0.000) 4.207 4.195 ( -2.207 2.414 0.000) 3.271 4.222 ( -1.866 1.611 0.000) 2.465 4.270 ( -2.250 0.428 0.000) 2.291 4.318 ( -2.909 4.428 0.000) 5.298 4.448 ( -2.638 -3.969 -0.000) 4.766 4.752 ( 0.731 0.139 -0.000) 0.744 4.766 ( 0.358 -0.246 -0.000) 0.434 4.889 ( 2.742 -0.987 -0.000) 2.914 4.899 ( 1.593 0.540 -0.000) 1.682 5.034 ( -2.977 0.988 0.000) 3.137 5.042 ( -4.236 0.295 0.000) 4.246 5.093 ( -6.056 -0.572 0.000) 6.083 5.133 ( -8.858 -0.734 0.000) 8.888 5.350 ( -1.407 0.473 0.000) 1.484 5.387 ( -2.282 -2.021 0.000) 3.048 5.457 ( 0.497 1.412 0.000) 1.497 5.494 ( -0.807 1.922 0.000) 2.084 5.538 ( -2.128 -0.807 0.000) 2.276 5.581 ( -2.203 -1.790 0.000) 2.838 5.605 ( 3.075 1.670 -0.000) 3.500 5.661 ( 0.553 1.891 0.000) 1.970 5.690 ( -2.880 -0.249 0.000) 2.891 5.769 ( -1.936 5.000 0.000) 5.362 5.783 ( -2.418 -5.590 -0.000) 6.091 5.877 ( -2.415 1.448 0.000) 2.816 5.899 ( -5.248 0.607 0.000) 5.283 5.926 ( -1.465 -1.087 0.000) 1.824 5.972 ( -4.547 0.130 0.000) 4.549 5.975 ( -3.291 -3.827 -0.000) 5.047 6.216 ( 0.038 -0.295 -0.000) 0.298 6.227 ( -0.492 -1.207 -0.000) 1.303 6.286 ( 3.913 2.574 -0.000) 4.683 6.403 ( -0.859 -2.357 -0.000) 2.509 6.480 ( -0.087 0.685 0.000) 0.691 6.525 ( -1.530 1.512 0.000) 2.151 6.561 ( -3.416 -0.618 0.000) 3.472 6.629 ( -3.241 -0.794 0.000) 3.337 6.808 ( 2.694 -0.171 -0.000) 2.699 6.826 ( 1.725 0.566 -0.000) 1.816 6.888 ( 4.242 -0.981 -0.000) 4.354 6.930 ( 0.243 -0.310 -0.000) 0.393 6.985 ( 2.102 1.777 -0.000) 2.753 7.036 ( 0.185 2.979 0.000) 2.984 7.130 ( 2.862 -2.955 -0.000) 4.114 7.236 ( -3.998 -1.674 0.000) 4.335 7.414 ( 3.732 2.720 -0.000) 4.618 7.430 ( 3.928 0.700 -0.000) 3.989 7.551 ( 5.893 5.740 -0.000) 8.226 7.603 ( 8.352 -3.979 -0.000) 9.252 7.660 ( 6.693 -1.294 -0.000) 6.816 7.695 ( 6.132 -0.315 -0.000) 6.140 7.730 ( -0.775 -5.135 -0.000) 5.193 7.765 ( 3.934 0.464 -0.000) 3.961 7.822 ( 0.614 1.604 0.000) 1.717 7.884 ( 1.978 -0.182 -0.000) 1.986 7.909 ( -0.194 -3.910 -0.000) 3.915 7.948 ( 0.740 0.697 -0.000) 1.016 8.015 ( 1.949 0.124 -0.000) 1.953 8.021 ( 2.100 7.095 0.000) 7.399 8.091 ( -0.501 -2.052 -0.000) 2.112 8.116 ( -2.935 0.590 0.000) 2.994 8.189 ( -0.805 -1.442 -0.000) 1.651 8.220 ( -3.572 0.281 0.000) 3.583 8.260 ( -4.562 -0.294 0.000) 4.571 8.268 ( -4.853 0.182 0.000) 4.856 8.433 ( -0.522 4.272 0.000) 4.304 8.478 ( 0.029 -1.228 -0.000) 1.228 8.529 ( -1.344 -2.130 -0.000) 2.519 8.559 ( -4.388 0.053 0.000) 4.389 8.579 ( -0.431 -0.799 -0.000) 0.908 8.627 ( -3.557 0.460 0.000) 3.586 8.872 ( -0.205 -0.031 0.000) 0.208 8.885 ( -1.230 -0.755 0.000) 1.443 9.011 ( 1.313 2.664 0.000) 2.970 9.042 ( 0.620 -0.916 -0.000) 1.106 9.051 ( -0.707 0.682 0.000) 0.982 9.088 ( -1.241 -1.925 -0.000) 2.290 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 13.723 -13.723 14.742) 24.371 0.903 ( 14.118 -14.118 15.207) 25.098 1.528 ( 18.565 -18.565 25.008) 36.260 1.578 ( 3.944 -3.944 -16.464) 17.383 1.657 ( 8.796 -8.796 -14.682) 19.243 1.973 ( -2.433 2.433 1.796) 3.881 2.077 ( -0.654 0.654 -2.715) 2.868 2.214 ( -3.861 3.861 1.111) 5.572 2.231 ( -3.477 3.477 -0.960) 5.010 2.293 ( -4.002 4.002 4.357) 7.143 2.382 ( 1.869 -1.869 3.857) 4.676 2.418 ( 5.933 -5.933 2.929) 8.887 2.485 ( -3.777 3.777 3.511) 6.392 2.533 ( -1.724 1.724 1.082) 2.667 2.561 ( -0.544 0.544 -3.524) 3.607 2.624 ( -2.574 2.574 0.311) 3.653 2.664 ( -1.431 1.431 1.137) 2.322 2.693 ( 1.224 -1.224 -2.119) 2.736 2.724 ( -1.549 1.549 -1.871) 2.880 2.806 ( 0.627 -0.627 1.867) 2.067 2.852 ( 2.012 -2.012 -3.417) 4.446 2.915 ( 4.860 -4.860 -1.022) 6.948 2.919 ( 2.115 -2.115 1.488) 3.341 3.012 ( -0.477 0.477 0.486) 0.831 3.053 ( 3.702 -3.702 -15.019) 15.906 3.123 ( 6.263 -6.263 -2.478) 9.198 3.203 ( -0.365 0.365 1.626) 1.706 3.241 ( 1.653 -1.653 -3.099) 3.882 3.262 ( 1.530 -1.530 -2.915) 3.630 3.283 ( 0.003 -0.003 -6.024) 6.024 3.400 ( 0.834 -0.834 1.196) 1.679 3.464 ( 2.421 -2.421 -0.462) 3.454 3.556 ( 2.848 -2.848 -0.066) 4.028 3.585 ( 0.355 -0.355 -4.679) 4.706 3.646 ( -3.382 3.382 -2.393) 5.349 3.672 ( -1.966 1.966 3.409) 4.399 3.845 ( -0.164 0.164 -2.245) 2.257 3.888 ( -0.156 0.156 5.108) 5.113 3.921 ( -0.817 0.817 -2.989) 3.205 3.994 ( -2.493 2.493 -2.866) 4.544 4.052 ( -0.906 0.906 1.516) 1.985 4.142 ( -0.670 0.670 1.493) 1.768 4.143 ( 1.484 -1.484 4.892) 5.323 4.243 ( 1.567 -1.567 -2.147) 3.086 4.289 ( 0.074 -0.074 6.149) 6.150 4.356 ( -1.433 1.433 3.802) 4.309 4.372 ( -1.987 1.987 1.231) 3.068 4.535 ( -1.524 1.524 -2.719) 3.470 4.757 ( 0.637 -0.637 -0.313) 0.954 4.762 ( 0.245 -0.245 -0.732) 0.809 4.871 ( -1.273 1.273 0.369) 1.838 4.905 ( -0.464 0.464 -0.866) 1.087 5.113 ( -1.006 1.006 0.817) 1.640 5.188 ( -2.221 2.221 -1.870) 3.656 5.323 ( -2.646 2.646 -0.064) 3.743 5.327 ( -2.131 2.131 0.239) 3.023 5.401 ( 0.208 -0.208 -0.145) 0.328 5.424 ( 0.437 -0.437 -2.210) 2.295 5.458 ( -0.780 0.780 0.858) 1.397 5.517 ( 1.397 -1.397 -2.379) 3.093 5.667 ( -1.896 1.896 2.490) 3.659 5.691 ( -1.470 1.470 0.475) 2.132 5.718 ( -3.640 3.640 0.858) 5.219 5.746 ( -0.013 0.013 -0.284) 0.285 5.757 ( -2.676 2.676 -0.465) 3.813 5.776 ( -1.651 1.651 0.752) 2.453 5.811 ( -2.116 2.116 3.744) 4.793 5.948 ( 1.120 -1.120 -3.075) 3.459 6.109 ( -5.216 5.216 -0.157) 7.378 6.128 ( -5.778 5.778 -1.029) 8.236 6.210 ( -3.976 3.976 -0.970) 5.706 6.214 ( -3.712 3.712 -0.756) 5.304 6.249 ( -4.758 4.758 0.151) 6.730 6.292 ( -2.852 2.852 -1.443) 4.284 6.409 ( -3.867 3.867 2.373) 5.962 6.425 ( -3.186 3.186 2.345) 5.080 6.511 ( 4.025 -4.025 1.528) 5.894 6.587 ( -1.009 1.009 1.242) 1.892 6.590 ( -2.611 2.611 -0.639) 3.747 6.682 ( -0.332 0.332 -1.369) 1.447 6.711 ( 0.827 -0.827 -2.156) 2.453 6.762 ( 0.279 -0.279 0.269) 0.477 6.841 ( 1.676 -1.676 -1.784) 2.966 6.842 ( 1.673 -1.673 -2.429) 3.391 6.916 ( 1.492 -1.492 1.166) 2.411 6.917 ( 3.556 -3.556 -1.542) 5.260 7.088 ( 3.955 -3.955 -0.504) 5.616 7.097 ( 3.774 -3.774 1.823) 5.639 7.199 ( 3.483 -3.483 -1.640) 5.191 7.235 ( 5.814 -5.814 -3.557) 8.959 7.294 ( 1.889 -1.889 5.182) 5.830 7.339 ( 4.764 -4.764 1.634) 6.932 7.425 ( 4.986 -4.986 -0.277) 7.056 7.428 ( 3.929 -3.929 0.012) 5.556 7.585 ( -0.618 0.618 -0.301) 0.924 7.682 ( 2.274 -2.274 2.218) 3.906 7.692 ( 3.209 -3.209 -1.384) 4.745 7.778 ( 2.765 -2.765 1.231) 4.099 7.781 ( 1.903 -1.903 -0.867) 2.828 7.879 ( 0.849 -0.849 -4.283) 4.449 8.012 ( -0.603 0.603 2.010) 2.183 8.070 ( 1.698 -1.698 -1.047) 2.619 8.106 ( 2.144 -2.144 4.230) 5.204 8.245 ( 0.559 -0.559 -0.450) 0.910 8.269 ( -2.597 2.597 3.137) 4.830 8.332 ( -2.585 2.585 -3.627) 5.149 8.434 ( -3.789 3.789 3.489) 6.394 8.441 ( -2.278 2.278 -0.106) 3.223 8.493 ( -2.089 2.089 0.696) 3.035 8.494 ( -3.216 3.216 -0.426) 4.569 8.629 ( -0.100 0.100 -0.301) 0.332 8.646 ( -3.446 3.446 -1.102) 4.997 8.714 ( -0.064 0.064 1.636) 1.639 8.738 ( -1.919 1.919 0.574) 2.774 8.809 ( 1.231 -1.231 0.357) 1.777 8.878 ( 2.112 -2.112 1.612) 3.395 8.906 ( 1.703 -1.703 -1.939) 3.092 8.969 ( 1.451 -1.451 -5.509) 5.878 9.190 ( -3.387 3.387 1.045) 4.902 9.234 ( -3.769 3.769 0.242) 5.336 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -20.728 0.000 0.000) 20.728 1.000 ( -24.116 0.000 0.000) 24.116 1.652 ( -15.308 0.000 0.000) 15.308 1.791 ( -11.759 0.000 0.000) 11.759 1.824 ( 5.501 -0.000 -0.000) 5.501 1.982 ( -1.778 0.000 0.000) 1.778 1.997 ( 1.772 -0.000 -0.000) 1.772 2.131 ( 3.850 -0.000 -0.000) 3.850 2.185 ( 8.987 -0.000 -0.000) 8.987 2.257 ( -1.170 0.000 0.000) 1.170 2.266 ( -0.621 0.000 0.000) 0.621 2.338 ( -0.037 0.000 0.000) 0.037 2.469 ( 6.128 -0.000 -0.000) 6.128 2.555 ( -12.246 0.000 0.000) 12.246 2.598 ( 2.625 -0.000 -0.000) 2.625 2.613 ( -0.970 0.000 0.000) 0.970 2.616 ( 0.271 -0.000 -0.000) 0.271 2.656 ( -0.357 0.000 0.000) 0.357 2.825 ( -4.614 0.000 0.000) 4.614 2.834 ( -1.069 0.000 0.000) 1.069 2.864 ( -0.219 0.000 0.000) 0.219 2.984 ( -0.011 0.000 0.000) 0.011 3.068 ( -6.494 0.000 0.000) 6.494 3.085 ( -1.092 0.000 0.000) 1.092 3.154 ( 1.460 -0.000 -0.000) 1.460 3.155 ( -6.420 0.000 0.000) 6.420 3.176 ( -1.694 0.000 0.000) 1.694 3.233 ( 0.410 -0.000 -0.000) 0.410 3.318 ( 5.964 -0.000 -0.000) 5.964 3.356 ( 3.712 -0.000 -0.000) 3.712 3.425 ( 0.315 -0.000 -0.000) 0.315 3.457 ( 1.348 -0.000 -0.000) 1.348 3.588 ( 5.898 -0.000 -0.000) 5.898 3.609 ( -4.704 0.000 0.000) 4.704 3.673 ( 5.487 -0.000 -0.000) 5.487 3.675 ( -4.471 0.000 0.000) 4.471 3.775 ( -0.878 0.000 0.000) 0.878 3.842 ( -4.077 0.000 0.000) 4.077 3.908 ( 7.465 -0.000 -0.000) 7.465 3.952 ( 2.395 -0.000 -0.000) 2.395 4.006 ( 0.282 -0.000 -0.000) 0.282 4.014 ( 3.097 -0.000 -0.000) 3.097 4.151 ( -2.752 0.000 0.000) 2.752 4.248 ( 0.994 -0.000 -0.000) 0.994 4.332 ( -2.982 0.000 0.000) 2.982 4.336 ( 0.417 -0.000 -0.000) 0.417 4.344 ( -2.310 0.000 0.000) 2.310 4.518 ( 3.166 -0.000 -0.000) 3.166 4.741 ( 0.012 -0.000 -0.000) 0.012 4.780 ( 0.553 -0.000 -0.000) 0.553 4.850 ( 2.719 -0.000 -0.000) 2.719 4.871 ( 0.760 -0.000 -0.000) 0.760 5.107 ( 0.589 -0.000 -0.000) 0.589 5.267 ( 1.695 -0.000 -0.000) 1.695 5.290 ( 2.533 -0.000 -0.000) 2.533 5.359 ( 1.086 -0.000 -0.000) 1.086 5.372 ( -2.606 0.000 0.000) 2.606 5.440 ( 1.590 -0.000 -0.000) 1.590 5.463 ( -1.388 0.000 0.000) 1.388 5.534 ( 0.907 -0.000 -0.000) 0.907 5.554 ( 6.866 -0.000 -0.000) 6.866 5.593 ( 6.650 -0.000 -0.000) 6.650 5.647 ( 0.960 -0.000 -0.000) 0.960 5.711 ( 0.192 -0.000 -0.000) 0.192 5.749 ( -1.443 0.000 0.000) 1.443 5.843 ( -1.246 0.000 0.000) 1.246 5.942 ( -0.979 0.000 0.000) 0.979 5.972 ( 7.125 -0.000 -0.000) 7.125 5.999 ( -2.211 0.000 0.000) 2.211 6.107 ( 7.670 -0.000 -0.000) 7.670 6.145 ( 5.418 -0.000 -0.000) 5.418 6.214 ( -0.358 0.000 0.000) 0.358 6.236 ( 1.980 -0.000 -0.000) 1.980 6.254 ( 2.408 -0.000 -0.000) 2.408 6.388 ( -1.051 0.000 0.000) 1.051 6.450 ( 2.288 -0.000 -0.000) 2.288 6.535 ( -0.658 0.000 0.000) 0.658 6.597 ( -0.402 0.000 0.000) 0.402 6.618 ( 1.946 -0.000 -0.000) 1.946 6.632 ( 2.520 -0.000 -0.000) 2.520 6.677 ( -1.852 0.000 0.000) 1.852 6.727 ( 0.750 -0.000 -0.000) 0.750 6.867 ( 0.434 -0.000 -0.000) 0.434 6.879 ( -0.847 0.000 0.000) 0.847 6.913 ( -4.647 0.000 0.000) 4.647 7.031 ( -0.791 0.000 0.000) 0.791 7.039 ( 0.076 -0.000 -0.000) 0.076 7.122 ( -3.802 0.000 0.000) 3.802 7.227 ( -7.441 0.000 0.000) 7.441 7.239 ( 0.669 -0.000 -0.000) 0.669 7.299 ( -1.314 0.000 0.000) 1.314 7.409 ( -6.431 0.000 0.000) 6.431 7.485 ( 1.481 -0.000 -0.000) 1.481 7.511 ( -2.264 0.000 0.000) 2.264 7.621 ( -0.766 0.000 0.000) 0.766 7.637 ( -14.107 0.000 0.000) 14.107 7.735 ( -4.732 0.000 0.000) 4.732 7.735 ( -2.063 0.000 0.000) 2.063 7.849 ( -1.838 0.000 0.000) 1.838 7.908 ( 1.721 -0.000 -0.000) 1.721 7.988 ( 1.330 -0.000 -0.000) 1.330 8.016 ( 0.750 -0.000 -0.000) 0.750 8.143 ( 1.240 -0.000 -0.000) 1.240 8.222 ( -3.017 0.000 0.000) 3.017 8.236 ( 6.035 -0.000 -0.000) 6.035 8.283 ( 0.279 -0.000 -0.000) 0.279 8.373 ( 6.150 -0.000 -0.000) 6.150 8.431 ( 4.164 -0.000 -0.000) 4.164 8.457 ( -2.733 0.000 0.000) 2.733 8.496 ( 1.985 -0.000 -0.000) 1.985 8.540 ( 2.039 -0.000 -0.000) 2.039 8.648 ( -1.978 0.000 0.000) 1.978 8.679 ( 4.231 -0.000 -0.000) 4.231 8.779 ( 1.219 -0.000 -0.000) 1.219 8.855 ( -4.739 0.000 0.000) 4.739 8.888 ( -2.859 0.000 0.000) 2.859 8.952 ( -2.629 0.000 0.000) 2.629 9.066 ( 3.692 -0.000 -0.000) 3.692 9.149 ( 3.702 -0.000 -0.000) 3.702 9.152 ( 2.934 -0.000 -0.000) 2.934 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 14.312 -0.000 20.096) 24.671 0.767 ( 17.619 -0.000 19.108) 25.991 1.318 ( 27.645 -0.000 35.751) 45.192 1.540 ( 3.892 0.000 -19.161) 19.552 1.571 ( 6.274 0.000 -19.383) 20.373 1.975 ( -7.726 0.000 0.585) 7.748 2.153 ( 1.891 -0.000 4.123) 4.536 2.202 ( 1.405 0.000 -1.577) 2.112 2.236 ( -8.270 0.000 -1.633) 8.429 2.329 ( -2.112 -0.000 4.299) 4.790 2.363 ( 1.525 -0.000 5.006) 5.233 2.401 ( -1.264 -0.000 2.031) 2.393 2.511 ( -1.920 -0.000 4.699) 5.076 2.554 ( -4.360 0.000 -2.487) 5.019 2.599 ( -0.110 0.000 -4.665) 4.666 2.631 ( -1.397 0.000 -1.289) 1.901 2.654 ( -2.517 0.000 -0.454) 2.558 2.689 ( 0.554 0.000 -0.753) 0.935 2.746 ( 1.125 -0.000 3.152) 3.347 2.773 ( -0.377 0.000 -3.876) 3.895 2.848 ( 8.761 -0.000 -5.019) 10.097 2.884 ( 3.434 -0.000 0.394) 3.456 2.924 ( 7.126 -0.000 -2.891) 7.690 2.976 ( 5.163 0.000 -7.955) 9.484 3.026 ( 6.273 -0.000 -2.086) 6.611 3.067 ( -2.812 0.000 -4.172) 5.031 3.192 ( 1.944 -0.000 2.267) 2.987 3.208 ( 0.250 0.000 -1.749) 1.767 3.243 ( -0.638 0.000 -1.019) 1.202 3.316 ( -2.232 0.000 -7.570) 7.893 3.370 ( 0.897 -0.000 5.018) 5.098 3.453 ( 2.987 -0.000 0.796) 3.091 3.502 ( 1.613 0.000 -3.288) 3.663 3.584 ( 3.403 0.000 -5.347) 6.338 3.686 ( -6.603 0.000 -2.232) 6.970 3.707 ( -1.761 -0.000 2.483) 3.044 3.845 ( -0.438 0.000 -1.166) 1.246 3.887 ( -3.103 0.000 0.615) 3.164 3.916 ( 0.117 -0.000 1.794) 1.798 4.033 ( -3.792 0.000 -1.256) 3.995 4.061 ( -1.617 0.000 -0.882) 1.842 4.100 ( 1.181 -0.000 3.721) 3.904 4.164 ( -0.476 -0.000 2.232) 2.282 4.232 ( 3.822 -0.000 -2.662) 4.657 4.289 ( 0.360 -0.000 7.273) 7.282 4.366 ( -2.405 0.000 1.677) 2.932 4.393 ( 0.251 -0.000 3.572) 3.581 4.551 ( -2.358 0.000 -2.773) 3.640 4.743 ( 0.622 -0.000 -0.370) 0.724 4.762 ( 1.047 0.000 -1.175) 1.574 4.887 ( -2.643 0.000 -0.695) 2.733 4.904 ( -0.648 0.000 0.271) 0.702 5.125 ( -0.321 -0.000 0.947) 1.000 5.234 ( 1.189 0.000 -3.588) 3.780 5.324 ( -3.341 0.000 -0.453) 3.372 5.379 ( -0.353 -0.000 1.626) 1.664 5.396 ( -0.245 -0.000 0.958) 0.989 5.405 ( 1.703 0.000 -2.071) 2.682 5.466 ( -1.068 0.000 -0.893) 1.392 5.499 ( 1.387 0.000 -2.107) 2.523 5.673 ( -1.688 0.000 -0.413) 1.738 5.705 ( -2.777 0.000 1.525) 3.168 5.734 ( -4.118 0.000 0.260) 4.126 5.743 ( -1.947 0.000 1.004) 2.191 5.766 ( -2.654 0.000 2.560) 3.687 5.812 ( 1.131 -0.000 -0.018) 1.131 5.904 ( -0.173 -0.000 0.667) 0.689 5.919 ( 1.206 -0.000 -1.009) 1.572 6.138 ( -9.587 0.000 -0.301) 9.591 6.223 ( -2.538 0.000 0.112) 2.541 6.239 ( -1.803 0.000 0.144) 1.809 6.273 ( -7.812 0.000 -1.820) 8.022 6.303 ( -2.671 0.000 0.362) 2.695 6.321 ( -4.107 0.000 0.115) 4.108 6.427 ( -0.268 -0.000 3.171) 3.182 6.480 ( 0.703 -0.000 2.910) 2.994 6.516 ( -2.145 0.000 1.067) 2.396 6.590 ( -1.179 0.000 -0.629) 1.337 6.639 ( -1.869 0.000 -0.387) 1.908 6.682 ( -2.792 0.000 -2.963) 4.071 6.690 ( -1.611 0.000 -0.014) 1.611 6.747 ( -0.804 0.000 -0.832) 1.157 6.795 ( 2.298 0.000 -3.015) 3.791 6.852 ( 2.311 -0.000 -1.557) 2.786 6.867 ( 3.027 -0.000 0.208) 3.034 6.893 ( 3.846 -0.000 -2.072) 4.369 7.006 ( 3.582 -0.000 0.308) 3.595 7.070 ( 5.684 -0.000 0.024) 5.684 7.153 ( 2.787 -0.000 -1.274) 3.065 7.182 ( 5.587 -0.000 -0.349) 5.598 7.254 ( 3.193 -0.000 0.388) 3.217 7.294 ( 2.172 -0.000 3.480) 4.102 7.375 ( 4.982 -0.000 -0.732) 5.036 7.407 ( 7.463 -0.000 0.576) 7.485 7.594 ( -2.087 0.000 -1.159) 2.387 7.624 ( -2.103 -0.000 2.490) 3.259 7.692 ( 4.268 -0.000 2.432) 4.912 7.715 ( 1.736 -0.000 0.696) 1.870 7.784 ( 3.740 -0.000 -2.070) 4.274 7.870 ( 0.658 0.000 -4.959) 5.002 7.999 ( 0.227 -0.000 2.397) 2.408 8.057 ( 2.423 -0.000 0.384) 2.453 8.080 ( 2.011 -0.000 3.770) 4.273 8.232 ( -1.345 0.000 -0.861) 1.597 8.304 ( -2.272 0.000 0.794) 2.406 8.365 ( -1.681 0.000 -3.924) 4.269 8.440 ( -5.824 0.000 3.893) 7.005 8.487 ( -2.535 0.000 0.115) 2.538 8.545 ( -3.251 0.000 1.174) 3.456 8.557 ( -3.160 0.000 2.033) 3.757 8.593 ( -2.703 0.000 0.225) 2.712 8.636 ( -2.653 0.000 -1.133) 2.885 8.721 ( 0.566 -0.000 1.545) 1.646 8.787 ( -0.345 0.000 0.076) 0.353 8.803 ( 1.684 -0.000 0.989) 1.953 8.841 ( 2.096 -0.000 -0.093) 2.098 8.890 ( 2.883 -0.000 -0.711) 2.969 8.956 ( 6.252 0.000 -7.839) 10.027 9.225 ( -4.291 0.000 1.215) 4.459 9.283 ( -5.784 0.000 0.696) 5.825 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -0.000 11.417 -0.000) 11.417 1.692 ( 0.000 14.920 0.000) 14.920 1.733 ( 0.000 8.778 0.000) 8.778 1.847 ( 0.000 6.255 0.000) 6.255 1.932 ( 0.000 3.197 0.000) 3.197 1.978 ( 0.000 5.171 -0.000) 5.171 2.138 ( 0.000 -2.297 -0.000) 2.297 2.152 ( 0.000 -1.198 -0.000) 1.198 2.185 ( -0.000 -2.334 0.000) 2.334 2.196 ( 0.000 -2.963 0.000) 2.963 2.279 ( 0.000 -4.809 -0.000) 4.809 2.337 ( 0.000 -10.077 0.000) 10.077 2.430 ( 0.000 -0.779 0.000) 0.779 2.510 ( -0.000 -4.448 0.000) 4.448 2.566 ( 0.000 1.252 0.000) 1.252 2.604 ( 0.000 -1.448 -0.000) 1.448 2.686 ( 0.000 0.347 0.000) 0.347 2.778 ( 0.000 5.633 0.000) 5.633 2.796 ( -0.000 5.192 -0.000) 5.192 2.826 ( 0.000 -5.346 -0.000) 5.346 2.928 ( 0.000 0.291 0.000) 0.291 2.955 ( 0.000 0.426 0.000) 0.426 3.016 ( -0.000 8.007 -0.000) 8.007 3.034 ( 0.000 0.388 0.000) 0.388 3.127 ( 0.000 1.211 -0.000) 1.211 3.143 ( 0.000 -4.665 0.000) 4.665 3.240 ( 0.000 -1.795 0.000) 1.795 3.348 ( 0.000 -2.421 -0.000) 2.421 3.395 ( 0.000 4.039 0.000) 4.039 3.400 ( -0.000 4.918 -0.000) 4.918 3.488 ( -0.000 4.151 0.000) 4.151 3.497 ( 0.000 2.314 -0.000) 2.314 3.592 ( 0.000 1.205 0.000) 1.205 3.614 ( 0.000 1.312 0.000) 1.312 3.650 ( 0.000 5.454 -0.000) 5.454 3.811 ( 0.000 7.160 -0.000) 7.160 3.865 ( 0.000 2.067 -0.000) 2.067 3.917 ( -0.000 -0.041 0.000) 0.041 3.941 ( 0.000 0.454 0.000) 0.454 3.956 ( 0.000 3.407 0.000) 3.407 4.021 ( 0.000 -2.452 -0.000) 2.452 4.035 ( -0.000 0.352 0.000) 0.352 4.154 ( -0.000 -4.940 -0.000) 4.940 4.196 ( 0.000 -3.907 0.000) 3.907 4.212 ( 0.000 -0.135 0.000) 0.135 4.261 ( 0.000 -0.192 0.000) 0.192 4.339 ( 0.000 -4.443 0.000) 4.443 4.438 ( -0.000 -2.381 0.000) 2.381 4.752 ( 0.000 0.717 0.000) 0.717 4.766 ( 0.000 0.341 0.000) 0.341 4.889 ( 0.000 2.900 0.000) 2.900 4.898 ( 0.000 1.431 0.000) 1.431 5.033 ( 0.000 -2.942 0.000) 2.942 5.042 ( 0.000 -4.292 0.000) 4.292 5.093 ( 0.000 -5.666 0.000) 5.666 5.138 ( 0.000 -9.163 0.000) 9.163 5.355 ( 0.000 -1.586 -0.000) 1.586 5.386 ( 0.000 -2.294 0.000) 2.294 5.450 ( 0.000 -0.198 0.000) 0.198 5.482 ( 0.000 -0.185 0.000) 0.185 5.540 ( 0.000 -2.462 0.000) 2.462 5.601 ( 0.000 -0.314 0.000) 0.314 5.610 ( -0.000 2.453 0.000) 2.453 5.648 ( 0.000 -1.738 0.000) 1.738 5.695 ( 0.000 -0.781 0.000) 0.781 5.765 ( 0.000 -2.684 0.000) 2.684 5.777 ( -0.000 -2.185 -0.000) 2.185 5.886 ( 0.000 -6.802 0.000) 6.802 5.894 ( -0.000 0.439 -0.000) 0.439 5.919 ( 0.000 -1.991 0.000) 1.991 5.973 ( -0.000 -3.680 0.000) 3.680 5.984 ( 0.000 -4.700 0.000) 4.700 6.221 ( 0.000 3.243 0.000) 3.243 6.228 ( 0.000 -0.264 0.000) 0.264 6.253 ( 0.000 -0.994 -0.000) 0.994 6.387 ( 0.000 -2.833 0.000) 2.833 6.511 ( 0.000 1.492 -0.000) 1.492 6.521 ( -0.000 -0.673 0.000) 0.673 6.593 ( 0.000 -0.673 0.000) 0.673 6.636 ( 0.000 -3.286 -0.000) 3.286 6.821 ( 0.000 2.801 0.000) 2.801 6.823 ( -0.000 1.504 0.000) 1.504 6.884 ( 0.000 1.355 0.000) 1.355 6.909 ( 0.000 0.814 0.000) 0.814 6.953 ( 0.000 1.835 0.000) 1.835 7.037 ( 0.000 0.157 0.000) 0.157 7.151 ( 0.000 1.680 0.000) 1.680 7.229 ( 0.000 -1.822 -0.000) 1.822 7.392 ( 0.000 4.800 -0.000) 4.800 7.443 ( 0.000 4.338 0.000) 4.338 7.570 ( 0.000 3.230 0.000) 3.230 7.579 ( -0.000 8.698 -0.000) 8.698 7.658 ( 0.000 2.033 0.000) 2.033 7.691 ( 0.000 11.131 0.000) 11.131 7.782 ( 0.000 4.223 -0.000) 4.223 7.783 ( -0.000 -0.016 0.000) 0.016 7.831 ( 0.000 -0.048 0.000) 0.048 7.838 ( 0.000 1.681 -0.000) 1.681 7.919 ( -0.000 -0.387 0.000) 0.387 7.922 ( 0.000 0.492 -0.000) 0.492 8.010 ( 0.000 2.650 -0.000) 2.650 8.023 ( -0.000 1.759 0.000) 1.759 8.097 ( 0.000 0.406 0.000) 0.406 8.126 ( 0.000 -3.121 0.000) 3.121 8.193 ( 0.000 -1.432 -0.000) 1.432 8.206 ( 0.000 -2.975 0.000) 2.975 8.255 ( 0.000 -5.092 0.000) 5.092 8.282 ( 0.000 -5.137 0.000) 5.137 8.424 ( 0.000 0.689 0.000) 0.689 8.474 ( 0.000 -0.522 -0.000) 0.522 8.541 ( 0.000 -2.195 0.000) 2.195 8.550 ( -0.000 -2.845 -0.000) 2.845 8.585 ( -0.000 -1.361 0.000) 1.361 8.626 ( 0.000 -3.486 0.000) 3.486 8.877 ( 0.000 -0.734 0.000) 0.734 8.880 ( -0.000 -0.760 -0.000) 0.760 9.008 ( 0.000 1.444 0.000) 1.444 9.043 ( 0.000 0.643 0.000) 0.643 9.065 ( 0.000 -0.357 -0.000) 0.357 9.076 ( 0.000 -1.682 0.000) 1.682 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 12.562 10.631 -0.000) 16.457 1.514 ( 7.248 18.331 0.000) 19.712 1.584 ( 7.004 -11.081 -0.000) 13.109 1.761 ( 3.531 -7.038 -0.000) 7.874 1.815 ( 5.791 -11.106 -0.000) 12.525 1.857 ( 4.113 -10.124 -0.000) 10.927 2.136 ( -0.784 0.716 0.000) 1.062 2.187 ( 0.980 6.330 0.000) 6.405 2.220 ( -1.644 -0.995 0.000) 1.922 2.255 ( -2.718 0.385 0.000) 2.745 2.368 ( 1.273 7.416 0.000) 7.525 2.393 ( 1.216 1.778 0.000) 2.154 2.458 ( 3.212 6.393 0.000) 7.154 2.532 ( -4.712 -0.955 0.000) 4.808 2.588 ( -1.376 -0.499 0.000) 1.464 2.645 ( -2.555 2.157 0.000) 3.344 2.668 ( -3.776 1.688 0.000) 4.136 2.752 ( 0.923 4.166 0.000) 4.268 2.803 ( -3.275 0.224 0.000) 3.283 2.844 ( -0.465 5.650 0.000) 5.669 2.885 ( 0.574 1.907 0.000) 1.992 2.968 ( -0.248 0.068 0.000) 0.257 2.982 ( -1.126 -3.318 -0.000) 3.504 3.094 ( 1.385 -6.647 -0.000) 6.790 3.123 ( -0.730 -3.983 -0.000) 4.049 3.150 ( 2.524 -5.977 -0.000) 6.488 3.218 ( -0.746 1.386 0.000) 1.574 3.271 ( 7.950 -4.576 -0.000) 9.173 3.293 ( 3.979 -3.254 -0.000) 5.140 3.364 ( 1.479 4.997 0.000) 5.212 3.400 ( -0.192 -5.770 -0.000) 5.773 3.420 ( 5.355 -2.090 -0.000) 5.749 3.530 ( 2.102 -0.554 -0.000) 2.174 3.617 ( 0.352 -3.048 -0.000) 3.068 3.629 ( 4.173 -6.460 -0.000) 7.691 3.688 ( -1.261 0.959 0.000) 1.585 3.834 ( 2.242 1.956 -0.000) 2.975 3.886 ( 1.415 -2.974 -0.000) 3.294 3.919 ( 0.850 5.120 0.000) 5.190 3.948 ( -0.268 -0.579 -0.000) 0.638 3.978 ( 2.021 3.569 0.000) 4.102 4.078 ( 0.796 3.947 0.000) 4.027 4.190 ( -1.113 1.623 0.000) 1.968 4.222 ( 0.028 -0.614 -0.000) 0.615 4.271 ( -3.892 -0.050 0.000) 3.892 4.334 ( -3.442 0.716 0.000) 3.516 4.391 ( -3.076 4.062 0.000) 5.095 4.462 ( 0.735 -3.326 -0.000) 3.406 4.745 ( -0.030 -0.235 -0.000) 0.237 4.761 ( -0.152 0.474 0.000) 0.498 4.835 ( 2.639 -1.700 -0.000) 3.139 4.882 ( 0.484 0.988 0.000) 1.100 5.090 ( -2.217 1.344 0.000) 2.593 5.145 ( -5.689 -1.244 0.000) 5.823 5.215 ( -5.361 -0.908 0.000) 5.437 5.299 ( -6.487 0.413 0.000) 6.500 5.383 ( -1.719 -0.588 0.000) 1.817 5.415 ( -0.888 -1.230 -0.000) 1.517 5.445 ( 0.533 0.520 -0.000) 0.744 5.506 ( -0.513 1.276 0.000) 1.375 5.516 ( 1.928 0.449 -0.000) 1.980 5.573 ( 1.684 -0.832 -0.000) 1.878 5.628 ( 0.115 0.542 0.000) 0.554 5.717 ( -3.183 1.768 0.000) 3.641 5.756 ( -5.924 0.776 0.000) 5.974 5.789 ( -1.134 1.596 0.000) 1.958 5.846 ( -2.681 -2.963 -0.000) 3.996 5.908 ( -2.710 2.421 0.000) 3.634 5.978 ( -3.196 -2.107 0.000) 3.828 6.016 ( -1.755 -3.021 -0.000) 3.493 6.061 ( -6.368 -0.512 0.000) 6.388 6.083 ( -5.499 0.341 0.000) 5.510 6.197 ( -0.007 0.245 0.000) 0.245 6.266 ( -1.101 0.542 0.000) 1.227 6.289 ( -6.073 -0.724 0.000) 6.116 6.418 ( -1.058 1.812 0.000) 2.098 6.488 ( -2.034 -1.383 0.000) 2.460 6.554 ( -0.964 0.999 0.000) 1.389 6.628 ( -1.158 -0.505 0.000) 1.263 6.654 ( 1.543 -0.243 -0.000) 1.562 6.742 ( 3.712 -1.760 -0.000) 4.108 6.770 ( 3.149 2.689 -0.000) 4.141 6.848 ( -1.492 -1.410 0.000) 2.053 6.917 ( 1.741 0.485 -0.000) 1.807 6.966 ( -0.173 -1.417 -0.000) 1.427 7.012 ( 1.980 2.921 0.000) 3.529 7.055 ( 3.839 -3.255 -0.000) 5.033 7.275 ( 3.241 -2.195 -0.000) 3.915 7.311 ( 4.287 2.864 -0.000) 5.156 7.329 ( 5.559 3.886 -0.000) 6.782 7.416 ( 6.398 -2.941 -0.000) 7.041 7.468 ( 4.497 2.915 -0.000) 5.359 7.511 ( 5.145 -1.734 -0.000) 5.429 7.594 ( 5.831 -2.181 -0.000) 6.225 7.687 ( 2.771 0.566 -0.000) 2.828 7.741 ( -0.696 -3.581 -0.000) 3.648 7.803 ( 0.693 4.884 0.000) 4.933 7.848 ( 1.385 0.327 -0.000) 1.423 7.921 ( 0.137 -4.725 -0.000) 4.727 7.931 ( 2.403 -0.010 -0.000) 2.403 7.958 ( 0.752 0.553 -0.000) 0.933 7.994 ( 1.110 8.139 0.000) 8.215 8.051 ( 2.491 -5.846 -0.000) 6.355 8.181 ( -2.493 1.512 0.000) 2.915 8.210 ( -0.787 -1.722 -0.000) 1.893 8.288 ( -0.941 1.943 0.000) 2.159 8.322 ( -3.020 -0.272 0.000) 3.033 8.339 ( -3.229 2.338 0.000) 3.986 8.459 ( -1.159 0.546 0.000) 1.281 8.501 ( -1.103 -3.377 -0.000) 3.553 8.551 ( -0.685 4.147 0.000) 4.203 8.580 ( 0.276 -2.716 -0.000) 2.730 8.642 ( -4.054 -0.486 0.000) 4.083 8.708 ( -4.110 0.073 0.000) 4.111 8.888 ( -1.099 0.336 0.000) 1.150 8.917 ( -1.741 -1.275 0.000) 2.158 8.986 ( 1.252 2.190 0.000) 2.523 9.035 ( 0.031 -1.112 -0.000) 1.112 9.069 ( -1.023 -0.239 0.000) 1.051 9.110 ( -1.013 -0.610 0.000) 1.183 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 10.272 -10.648 -0.000) 14.795 1.562 ( 10.648 -10.272 -0.000) 14.795 1.733 ( 9.791 -11.664 0.000) 15.229 1.733 ( 11.664 -9.791 0.000) 15.229 1.936 ( -4.813 -1.590 0.000) 5.068 1.936 ( 1.590 4.813 0.000) 5.068 2.055 ( -4.197 -2.924 0.000) 5.116 2.055 ( 2.924 4.197 0.000) 5.116 2.259 ( -4.866 1.256 0.000) 5.026 2.259 ( -1.256 4.866 0.000) 5.026 2.393 ( -6.550 2.837 0.000) 7.138 2.393 ( -2.837 6.550 0.000) 7.138 2.491 ( -3.476 0.109 0.000) 3.478 2.491 ( -0.109 3.476 0.000) 3.478 2.603 ( -1.852 -0.804 0.000) 2.019 2.603 ( 0.804 1.852 0.000) 2.019 2.736 ( 0.773 -5.811 0.000) 5.862 2.736 ( 5.811 -0.773 0.000) 5.862 2.836 ( 2.614 -2.985 0.000) 3.967 2.836 ( 2.985 -2.614 0.000) 3.967 2.909 ( -1.722 -3.944 -0.000) 4.304 2.909 ( 3.944 1.722 -0.000) 4.304 3.010 ( -3.202 0.220 0.000) 3.210 3.010 ( -0.220 3.202 0.000) 3.210 3.108 ( 5.473 -5.676 0.000) 7.885 3.108 ( 5.676 -5.473 0.000) 7.885 3.235 ( -0.709 -2.193 0.000) 2.305 3.235 ( 2.193 0.709 0.000) 2.305 3.369 ( 2.386 -5.460 -0.000) 5.959 3.369 ( 5.460 -2.386 -0.000) 5.959 3.460 ( 1.659 -2.731 0.000) 3.195 3.460 ( 2.731 -1.659 0.000) 3.195 3.540 ( -2.239 -1.685 0.000) 2.803 3.540 ( 1.685 2.239 0.000) 2.803 3.717 ( -7.693 -6.696 0.000) 10.199 3.717 ( 6.696 7.693 0.000) 10.199 3.814 ( 0.613 -7.278 -0.000) 7.304 3.814 ( 7.278 -0.613 -0.000) 7.304 3.971 ( 0.093 -1.947 -0.000) 1.949 3.971 ( 1.947 -0.093 -0.000) 1.949 4.075 ( -2.653 1.263 0.000) 2.938 4.075 ( -1.263 2.653 0.000) 2.938 4.212 ( -4.387 0.488 0.000) 4.414 4.212 ( -0.488 4.387 0.000) 4.414 4.290 ( -3.241 0.012 0.000) 3.242 4.290 ( -0.012 3.241 0.000) 3.242 4.397 ( -1.852 1.453 0.000) 2.354 4.397 ( -1.453 1.852 0.000) 2.354 4.760 ( -0.443 -0.442 0.000) 0.626 4.760 ( 0.442 0.443 0.000) 0.626 4.882 ( -0.186 -1.822 -0.000) 1.831 4.882 ( 1.822 0.186 -0.000) 1.831 5.066 ( -2.490 2.001 0.000) 3.194 5.066 ( -2.001 2.490 0.000) 3.194 5.166 ( -7.131 3.491 0.000) 7.940 5.166 ( -3.491 7.131 0.000) 7.940 5.376 ( -1.324 0.638 0.000) 1.469 5.376 ( -0.638 1.324 0.000) 1.469 5.505 ( -1.660 -1.145 0.000) 2.017 5.505 ( 1.145 1.660 0.000) 2.017 5.567 ( -5.717 0.275 0.000) 5.723 5.567 ( -0.275 5.717 0.000) 5.723 5.668 ( -3.914 -2.269 0.000) 4.524 5.668 ( 2.269 3.914 0.000) 4.524 5.713 ( -2.563 -0.281 0.000) 2.578 5.713 ( 0.281 2.563 0.000) 2.578 5.893 ( -6.210 1.471 0.000) 6.382 5.893 ( -1.471 6.210 0.000) 6.382 5.909 ( -1.039 -1.651 0.000) 1.951 5.909 ( 1.651 1.039 0.000) 1.951 5.994 ( -6.199 2.574 0.000) 6.712 5.994 ( -2.574 6.199 0.000) 6.712 6.211 ( -0.192 -0.258 0.000) 0.321 6.211 ( 0.258 0.192 0.000) 0.321 6.344 ( -2.203 -1.541 0.000) 2.689 6.344 ( 1.541 2.203 0.000) 2.689 6.524 ( -2.635 0.511 0.000) 2.684 6.524 ( -0.511 2.635 0.000) 2.684 6.613 ( -3.832 -0.908 0.000) 3.938 6.613 ( 0.908 3.832 0.000) 3.938 6.785 ( 2.053 -3.323 -0.000) 3.906 6.785 ( 3.323 -2.053 -0.000) 3.906 6.897 ( -0.561 -2.770 0.000) 2.826 6.897 ( 2.770 0.561 0.000) 2.826 7.010 ( 0.348 -2.524 0.000) 2.548 7.010 ( 2.524 -0.348 0.000) 2.548 7.167 ( -3.984 -4.613 0.000) 6.095 7.167 ( 4.613 3.984 0.000) 6.095 7.404 ( 3.704 -4.226 0.000) 5.619 7.404 ( 4.226 -3.704 0.000) 5.619 7.522 ( 3.893 -8.370 0.000) 9.231 7.522 ( 8.370 -3.893 0.000) 9.231 7.625 ( 1.526 -3.717 0.000) 4.018 7.625 ( 3.717 -1.526 0.000) 4.018 7.680 ( 0.800 -7.879 -0.000) 7.919 7.680 ( 7.879 -0.800 -0.000) 7.919 7.826 ( 0.370 -2.869 -0.000) 2.892 7.826 ( 2.869 -0.370 -0.000) 2.892 7.909 ( 0.148 -3.182 0.000) 3.185 7.909 ( 3.182 -0.148 0.000) 3.185 8.038 ( -1.127 -1.109 0.000) 1.581 8.038 ( 1.109 1.127 0.000) 1.581 8.147 ( -3.510 1.034 0.000) 3.659 8.147 ( -1.034 3.510 0.000) 3.659 8.246 ( -4.815 0.158 0.000) 4.818 8.246 ( -0.158 4.815 0.000) 4.818 8.295 ( -6.496 2.255 0.000) 6.876 8.295 ( -2.255 6.496 0.000) 6.876 8.468 ( 1.166 -1.557 0.000) 1.945 8.468 ( 1.557 -1.166 0.000) 1.945 8.526 ( -2.804 2.002 0.000) 3.446 8.526 ( -2.002 2.804 0.000) 3.446 8.649 ( -4.251 1.350 0.000) 4.461 8.649 ( -1.350 4.251 0.000) 4.461 8.873 ( -0.105 -0.295 0.000) 0.313 8.873 ( 0.295 0.105 0.000) 0.313 9.009 ( 1.763 -2.242 0.000) 2.852 9.009 ( 2.242 -1.763 0.000) 2.852 9.091 ( -2.958 1.488 0.000) 3.311 9.091 ( -1.488 2.958 0.000) 3.311 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -12.264 0.000 0.000) 12.264 1.440 ( -20.084 0.000 0.000) 20.084 1.516 ( 12.513 -0.000 -0.000) 12.513 1.711 ( 4.989 -0.000 -0.000) 4.989 1.756 ( 15.935 -0.000 -0.000) 15.935 1.821 ( 10.048 -0.000 -0.000) 10.048 2.142 ( -1.946 0.000 0.000) 1.946 2.164 ( -8.537 0.000 0.000) 8.537 2.263 ( -3.799 0.000 0.000) 3.799 2.275 ( -0.259 0.000 0.000) 0.259 2.357 ( -7.311 0.000 0.000) 7.311 2.380 ( 0.521 -0.000 -0.000) 0.521 2.384 ( -5.059 0.000 0.000) 5.059 2.587 ( -1.477 0.000 0.000) 1.477 2.612 ( 0.867 -0.000 -0.000) 0.867 2.654 ( 0.177 -0.000 -0.000) 0.177 2.696 ( -6.765 0.000 0.000) 6.765 2.782 ( -6.792 0.000 0.000) 6.792 2.808 ( 6.336 -0.000 -0.000) 6.336 2.880 ( -6.576 0.000 0.000) 6.576 2.894 ( 0.369 -0.000 -0.000) 0.369 2.963 ( 2.456 -0.000 -0.000) 2.456 3.046 ( 3.732 -0.000 -0.000) 3.732 3.050 ( 10.218 -0.000 -0.000) 10.218 3.097 ( 5.327 -0.000 -0.000) 5.327 3.137 ( 5.119 -0.000 -0.000) 5.119 3.180 ( -4.718 0.000 0.000) 4.718 3.241 ( -1.118 0.000 0.000) 1.118 3.261 ( 4.158 -0.000 -0.000) 4.158 3.296 ( 8.358 -0.000 -0.000) 8.358 3.370 ( -2.469 0.000 0.000) 2.469 3.448 ( 3.039 -0.000 -0.000) 3.039 3.463 ( -2.277 0.000 0.000) 2.277 3.582 ( 6.018 -0.000 -0.000) 6.018 3.614 ( 3.698 -0.000 -0.000) 3.698 3.737 ( -4.860 0.000 0.000) 4.860 3.797 ( 1.378 -0.000 -0.000) 1.378 3.866 ( 2.795 -0.000 -0.000) 2.795 3.926 ( -6.732 0.000 0.000) 6.732 3.939 ( 0.178 -0.000 -0.000) 0.178 3.960 ( -0.916 0.000 0.000) 0.916 4.069 ( -4.742 0.000 0.000) 4.742 4.195 ( -1.737 0.000 0.000) 1.737 4.218 ( 0.222 -0.000 -0.000) 0.222 4.314 ( 1.177 -0.000 -0.000) 1.177 4.378 ( -1.880 0.000 0.000) 1.880 4.422 ( -3.974 0.000 0.000) 3.974 4.443 ( 4.439 -0.000 -0.000) 4.439 4.747 ( -0.522 0.000 0.000) 0.522 4.771 ( -0.317 0.000 0.000) 0.317 4.799 ( 2.307 -0.000 -0.000) 2.307 4.876 ( -0.990 0.000 0.000) 0.990 5.111 ( -1.521 0.000 0.000) 1.521 5.229 ( 2.057 -0.000 -0.000) 2.057 5.253 ( 1.295 -0.000 -0.000) 1.295 5.356 ( -0.873 0.000 0.000) 0.873 5.414 ( -1.214 0.000 0.000) 1.214 5.418 ( 0.583 -0.000 -0.000) 0.583 5.457 ( 3.289 -0.000 -0.000) 3.289 5.504 ( 1.932 -0.000 -0.000) 1.932 5.505 ( -3.402 0.000 0.000) 3.402 5.531 ( -1.035 0.000 0.000) 1.035 5.630 ( 0.789 -0.000 -0.000) 0.789 5.733 ( -2.213 0.000 0.000) 2.213 5.781 ( -2.769 0.000 0.000) 2.769 5.861 ( 3.809 -0.000 -0.000) 3.809 5.876 ( -1.851 0.000 0.000) 1.851 5.966 ( -1.021 0.000 0.000) 1.021 6.008 ( 5.724 -0.000 -0.000) 5.724 6.022 ( 1.029 -0.000 -0.000) 1.029 6.067 ( -2.109 0.000 0.000) 2.109 6.216 ( 0.215 -0.000 -0.000) 0.215 6.233 ( -1.612 0.000 0.000) 1.612 6.234 ( -0.564 0.000 0.000) 0.564 6.389 ( 1.508 -0.000 -0.000) 1.508 6.448 ( -2.824 0.000 0.000) 2.824 6.531 ( 0.642 -0.000 -0.000) 0.642 6.582 ( 1.373 -0.000 -0.000) 1.373 6.591 ( 1.010 -0.000 -0.000) 1.010 6.619 ( -1.024 0.000 0.000) 1.024 6.707 ( -0.523 0.000 0.000) 0.523 6.720 ( 0.044 -0.000 -0.000) 0.044 6.868 ( -0.625 0.000 0.000) 0.625 6.885 ( 0.125 -0.000 -0.000) 0.125 6.979 ( 5.566 -0.000 -0.000) 5.566 7.001 ( -3.674 0.000 0.000) 3.674 7.019 ( 1.936 -0.000 -0.000) 1.936 7.181 ( 1.757 -0.000 -0.000) 1.757 7.246 ( -4.491 0.000 0.000) 4.491 7.264 ( 0.942 -0.000 -0.000) 0.942 7.399 ( 5.053 -0.000 -0.000) 5.053 7.410 ( -6.242 0.000 0.000) 6.242 7.467 ( 0.519 -0.000 -0.000) 0.519 7.521 ( 1.826 -0.000 -0.000) 1.826 7.658 ( -0.452 0.000 0.000) 0.452 7.751 ( 2.338 -0.000 -0.000) 2.338 7.792 ( -4.070 0.000 0.000) 4.070 7.861 ( 2.529 -0.000 -0.000) 2.529 7.864 ( -8.043 0.000 0.000) 8.043 7.927 ( 5.685 -0.000 -0.000) 5.685 7.958 ( 0.178 -0.000 -0.000) 0.178 7.985 ( -6.704 0.000 0.000) 6.704 8.025 ( 8.453 -0.000 -0.000) 8.453 8.208 ( -3.894 0.000 0.000) 3.894 8.214 ( 2.171 -0.000 -0.000) 2.171 8.286 ( -2.116 0.000 0.000) 2.116 8.364 ( 2.329 -0.000 -0.000) 2.329 8.374 ( -3.697 0.000 0.000) 3.697 8.472 ( 0.950 -0.000 -0.000) 0.950 8.507 ( 1.456 -0.000 -0.000) 1.456 8.556 ( -5.982 0.000 0.000) 5.982 8.574 ( 5.566 -0.000 -0.000) 5.566 8.690 ( -0.568 0.000 0.000) 0.568 8.754 ( 0.165 -0.000 -0.000) 0.165 8.899 ( -0.446 0.000 0.000) 0.446 8.946 ( -0.793 0.000 0.000) 0.793 8.965 ( 1.732 -0.000 -0.000) 1.732 9.037 ( 0.172 -0.000 -0.000) 0.172 9.081 ( 1.650 -0.000 -0.000) 1.650 9.122 ( -1.023 0.000 0.000) 1.023 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -0.000 -0.000 27.052) 27.052 0.546 ( -0.000 -0.000 27.052) 27.052 1.006 ( -0.000 -0.000 50.287) 50.287 1.503 ( 0.000 0.000 -21.595) 21.595 1.503 ( 0.000 0.000 -21.595) 21.595 2.130 ( 0.000 0.000 -0.236) 0.236 2.130 ( -0.000 -0.000 5.516) 5.516 2.130 ( -0.000 -0.000 5.516) 5.516 2.202 ( 0.000 0.000 -3.481) 3.481 2.377 ( -0.000 -0.000 3.391) 3.391 2.424 ( -0.000 -0.000 6.120) 6.120 2.424 ( -0.000 -0.000 6.120) 6.120 2.544 ( 0.000 0.000 -1.100) 1.100 2.577 ( 0.000 0.000 -4.280) 4.280 2.618 ( 0.000 0.000 -1.309) 1.309 2.618 ( 0.000 0.000 -1.309) 1.309 2.668 ( 0.000 0.000 -13.115) 13.115 2.699 ( 0.000 0.000 -0.578) 0.578 2.729 ( 0.000 0.000 -4.341) 4.341 2.793 ( 0.000 0.000 -0.046) 0.046 2.793 ( 0.000 0.000 -0.046) 0.046 2.840 ( 0.000 0.000 -2.114) 2.114 2.840 ( 0.000 0.000 -2.114) 2.114 2.921 ( 0.000 0.000 -16.019) 16.019 2.922 ( -0.000 -0.000 7.275) 7.275 3.129 ( 0.000 0.000 -1.929) 1.929 3.157 ( -0.000 -0.000 0.927) 0.927 3.157 ( -0.000 -0.000 0.927) 0.927 3.309 ( 0.000 0.000 -1.400) 1.400 3.347 ( -0.000 -0.000 7.408) 7.408 3.347 ( -0.000 -0.000 7.408) 7.408 3.396 ( 0.000 0.000 -12.339) 12.339 3.509 ( 0.000 0.000 -5.685) 5.685 3.509 ( 0.000 0.000 -5.685) 5.685 3.728 ( -0.000 -0.000 3.230) 3.230 3.831 ( 0.000 0.000 -6.419) 6.419 3.837 ( -0.000 -0.000 0.278) 0.278 3.837 ( -0.000 -0.000 0.278) 0.278 3.940 ( -0.000 -0.000 5.411) 5.411 4.082 ( -0.000 -0.000 6.884) 6.884 4.084 ( 0.000 0.000 -4.671) 4.671 4.084 ( 0.000 0.000 -4.671) 4.671 4.161 ( -0.000 -0.000 3.035) 3.035 4.204 ( 0.000 0.000 -5.632) 5.632 4.287 ( -0.000 -0.000 10.020) 10.020 4.381 ( -0.000 -0.000 3.987) 3.987 4.381 ( -0.000 -0.000 3.987) 3.987 4.579 ( 0.000 0.000 -3.105) 3.105 4.735 ( 0.000 0.000 -0.825) 0.825 4.735 ( 0.000 0.000 -0.825) 0.825 4.909 ( 0.000 0.000 -0.051) 0.051 4.909 ( 0.000 0.000 -0.051) 0.051 5.129 ( -0.000 -0.000 1.020) 1.020 5.229 ( 0.000 0.000 -2.688) 2.688 5.366 ( -0.000 -0.000 0.124) 0.124 5.366 ( -0.000 -0.000 0.124) 0.124 5.379 ( -0.000 -0.000 2.178) 2.178 5.404 ( -0.000 -0.000 0.795) 0.795 5.474 ( 0.000 0.000 -1.230) 1.230 5.474 ( 0.000 0.000 -1.230) 1.230 5.675 ( -0.000 -0.000 0.838) 0.838 5.731 ( -0.000 -0.000 2.496) 2.496 5.731 ( -0.000 -0.000 2.496) 2.496 5.800 ( -0.000 -0.000 0.864) 0.864 5.800 ( -0.000 -0.000 0.864) 0.864 5.802 ( 0.000 0.000 -3.930) 3.930 5.919 ( -0.000 -0.000 2.431) 2.431 5.919 ( -0.000 -0.000 2.431) 2.431 6.249 ( -0.000 -0.000 0.163) 0.163 6.249 ( -0.000 -0.000 0.163) 0.163 6.309 ( -0.000 -0.000 1.902) 1.902 6.322 ( 0.000 0.000 -1.191) 1.191 6.322 ( 0.000 0.000 -1.191) 1.191 6.363 ( 0.000 0.000 -0.840) 0.840 6.396 ( -0.000 -0.000 4.244) 4.244 6.551 ( -0.000 -0.000 0.866) 0.866 6.555 ( -0.000 -0.000 2.115) 2.115 6.555 ( -0.000 -0.000 2.115) 2.115 6.678 ( 0.000 0.000 -1.523) 1.523 6.724 ( 0.000 0.000 -5.105) 5.105 6.764 ( 0.000 0.000 -3.433) 3.433 6.764 ( 0.000 0.000 -3.433) 3.433 6.770 ( -0.000 -0.000 0.608) 0.608 6.815 ( 0.000 0.000 -1.624) 1.624 6.828 ( 0.000 0.000 -1.118) 1.118 6.828 ( 0.000 0.000 -1.118) 1.118 6.893 ( -0.000 -0.000 2.617) 2.617 6.987 ( 0.000 0.000 -0.583) 0.583 7.128 ( 0.000 0.000 -2.243) 2.243 7.145 ( 0.000 0.000 -2.054) 2.054 7.234 ( -0.000 -0.000 3.560) 3.560 7.234 ( -0.000 -0.000 3.560) 3.560 7.341 ( 0.000 0.000 -0.434) 0.434 7.341 ( 0.000 0.000 -0.434) 0.434 7.618 ( -0.000 -0.000 2.365) 2.365 7.630 ( -0.000 -0.000 0.875) 0.875 7.647 ( -0.000 -0.000 3.780) 3.780 7.734 ( 0.000 0.000 -4.052) 4.052 7.734 ( 0.000 0.000 -4.052) 4.052 7.863 ( 0.000 0.000 -5.040) 5.040 7.978 ( -0.000 -0.000 3.846) 3.846 8.013 ( 0.000 0.000 -0.195) 0.195 8.073 ( -0.000 -0.000 3.867) 3.867 8.240 ( 0.000 0.000 -0.494) 0.494 8.347 ( 0.000 0.000 -6.938) 6.938 8.389 ( 0.000 0.000 -4.993) 4.993 8.524 ( -0.000 -0.000 2.206) 2.206 8.524 ( -0.000 -0.000 2.206) 2.206 8.590 ( -0.000 -0.000 3.350) 3.350 8.611 ( -0.000 -0.000 3.554) 3.554 8.628 ( 0.000 0.000 -0.467) 0.467 8.628 ( 0.000 0.000 -0.467) 0.467 8.740 ( 0.000 0.000 -1.390) 1.390 8.764 ( 0.000 0.000 -0.639) 0.639 8.800 ( -0.000 -0.000 0.001) 0.001 8.822 ( -0.000 -0.000 1.030) 1.030 8.822 ( -0.000 -0.000 1.030) 1.030 8.850 ( 0.000 0.000 -1.956) 1.956 9.270 ( -0.000 -0.000 1.695) 1.695 9.369 ( 0.000 0.000 -2.417) 2.417 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -2.451 -2.451 0.000) 3.466 1.868 ( 2.451 2.451 0.000) 3.466 1.878 ( -2.175 -2.175 0.000) 3.076 1.878 ( 2.175 2.175 0.000) 3.076 2.004 ( -2.525 -2.525 -0.000) 3.571 2.004 ( 2.525 2.525 -0.000) 3.571 2.098 ( -0.652 -0.652 0.000) 0.923 2.098 ( 0.652 0.652 -0.000) 0.923 2.165 ( -0.255 -0.255 -0.000) 0.361 2.165 ( 0.255 0.255 -0.000) 0.361 2.193 ( -0.108 -0.108 0.000) 0.153 2.193 ( 0.108 0.108 0.000) 0.153 2.433 ( -1.302 -1.302 0.000) 1.842 2.433 ( 1.302 1.302 0.000) 1.842 2.606 ( -0.355 -0.355 0.000) 0.502 2.606 ( 0.355 0.355 -0.000) 0.502 2.712 ( -2.839 -2.839 0.000) 4.016 2.712 ( 2.839 2.839 -0.000) 4.016 2.877 ( -1.052 -1.052 0.000) 1.488 2.877 ( 1.052 1.052 0.000) 1.488 2.936 ( -1.337 -1.337 0.000) 1.890 2.936 ( 1.337 1.337 0.000) 1.890 3.053 ( -1.714 -1.714 -0.000) 2.424 3.053 ( 1.714 1.714 -0.000) 2.424 3.146 ( -0.458 -0.458 -0.000) 0.647 3.146 ( 0.458 0.458 -0.000) 0.647 3.242 ( -3.673 -3.673 0.000) 5.194 3.242 ( 3.673 3.673 0.000) 5.194 3.472 ( -1.367 -1.367 0.000) 1.934 3.472 ( 1.367 1.367 0.000) 1.934 3.493 ( -1.227 -1.227 -0.000) 1.735 3.493 ( 1.227 1.227 -0.000) 1.735 3.648 ( -0.039 -0.039 0.000) 0.055 3.648 ( 0.039 0.039 0.000) 0.055 3.770 ( -4.797 -4.797 -0.000) 6.784 3.770 ( 4.797 4.797 -0.000) 6.784 3.909 ( -1.073 -1.073 0.000) 1.517 3.909 ( 1.073 1.073 0.000) 1.517 3.972 ( -0.500 -0.500 0.000) 0.707 3.972 ( 0.500 0.500 0.000) 0.707 4.047 ( -3.139 -3.139 0.000) 4.439 4.047 ( 3.139 3.139 0.000) 4.439 4.097 ( -0.606 -0.606 0.000) 0.857 4.097 ( 0.606 0.606 0.000) 0.857 4.235 ( -1.600 -1.600 -0.000) 2.263 4.235 ( 1.600 1.600 -0.000) 2.263 4.353 ( -3.475 -3.475 0.000) 4.915 4.353 ( 3.475 3.475 0.000) 4.915 4.766 ( -0.281 -0.281 0.000) 0.397 4.766 ( 0.281 0.281 0.000) 0.397 4.928 ( -0.111 -0.111 0.000) 0.157 4.928 ( 0.111 0.111 0.000) 0.157 5.007 ( -0.044 -0.044 0.000) 0.062 5.007 ( 0.044 0.044 0.000) 0.062 5.016 ( -0.492 -0.492 0.000) 0.696 5.016 ( 0.492 0.492 -0.000) 0.696 5.345 ( -0.667 -0.667 -0.000) 0.944 5.345 ( 0.667 0.667 -0.000) 0.944 5.455 ( -0.656 -0.656 0.000) 0.927 5.455 ( 0.656 0.656 0.000) 0.927 5.556 ( -1.885 -1.885 0.000) 2.666 5.556 ( 1.885 1.885 0.000) 2.666 5.639 ( -0.089 -0.089 0.000) 0.126 5.639 ( 0.089 0.089 0.000) 0.126 5.742 ( -1.082 -1.082 -0.000) 1.531 5.742 ( 1.082 1.082 -0.000) 1.531 5.755 ( -2.649 -2.649 0.000) 3.746 5.755 ( 2.649 2.649 0.000) 3.746 5.911 ( -0.394 -0.394 0.000) 0.557 5.911 ( 0.394 0.394 0.000) 0.557 5.929 ( -0.179 -0.179 0.000) 0.253 5.929 ( 0.179 0.179 0.000) 0.253 6.235 ( -0.606 -0.606 0.000) 0.856 6.235 ( 0.606 0.606 0.000) 0.856 6.306 ( -3.140 -3.140 0.000) 4.441 6.306 ( 3.140 3.140 0.000) 4.441 6.530 ( -0.265 -0.265 0.000) 0.375 6.530 ( 0.265 0.265 0.000) 0.375 6.586 ( -0.838 -0.838 -0.000) 1.186 6.586 ( 0.838 0.838 -0.000) 1.186 6.838 ( -0.285 -0.285 0.000) 0.403 6.838 ( 0.285 0.285 0.000) 0.403 6.913 ( -0.338 -0.338 0.000) 0.478 6.913 ( 0.338 0.338 -0.000) 0.478 7.009 ( -1.835 -1.835 0.000) 2.595 7.009 ( 1.835 1.835 0.000) 2.595 7.182 ( -1.391 -1.391 -0.000) 1.967 7.182 ( 1.391 1.391 -0.000) 1.967 7.464 ( -1.293 -1.293 0.000) 1.829 7.464 ( 1.293 1.293 0.000) 1.829 7.647 ( -1.964 -1.964 0.000) 2.777 7.647 ( 1.964 1.964 0.000) 2.777 7.734 ( -3.406 -3.406 0.000) 4.817 7.734 ( 3.406 3.406 0.000) 4.817 7.794 ( -0.211 -0.211 -0.000) 0.299 7.794 ( 0.211 0.211 -0.000) 0.299 7.893 ( -2.169 -2.169 0.000) 3.067 7.893 ( 2.169 2.169 0.000) 3.067 7.904 ( -0.019 -0.019 -0.000) 0.027 7.904 ( 0.019 0.019 -0.000) 0.027 8.055 ( -1.657 -1.657 0.000) 2.344 8.055 ( 1.657 1.657 0.000) 2.344 8.063 ( -2.074 -2.074 -0.000) 2.933 8.063 ( 2.074 2.074 -0.000) 2.933 8.185 ( -0.339 -0.339 -0.000) 0.479 8.185 ( 0.339 0.339 -0.000) 0.479 8.196 ( -0.616 -0.616 0.000) 0.871 8.196 ( 0.616 0.616 0.000) 0.871 8.471 ( -2.433 -2.433 0.000) 3.440 8.471 ( 2.433 2.433 0.000) 3.440 8.497 ( -1.140 -1.140 -0.000) 1.612 8.497 ( 1.140 1.140 -0.000) 1.612 8.583 ( -0.680 -0.680 0.000) 0.961 8.583 ( 0.680 0.680 0.000) 0.961 8.873 ( -0.064 -0.064 0.000) 0.091 8.873 ( 0.064 0.064 0.000) 0.091 9.040 ( -1.160 -1.160 0.000) 1.640 9.040 ( 1.160 1.160 0.000) 1.640 9.057 ( -0.339 -0.339 -0.000) 0.479 9.057 ( 0.339 0.339 0.000) 0.479 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 8.749 -11.135 -0.000) 14.161 1.388 ( 8.051 -8.034 -0.000) 11.374 1.503 ( 8.520 -12.817 -0.000) 15.390 1.570 ( 7.401 -13.130 -0.000) 15.072 1.840 ( 4.460 8.795 0.000) 9.861 1.906 ( 3.693 13.675 0.000) 14.165 2.111 ( -6.121 -5.017 0.000) 7.914 2.177 ( -4.016 -0.733 0.000) 4.082 2.269 ( -1.401 3.742 0.000) 3.996 2.338 ( -1.276 5.643 0.000) 5.786 2.407 ( 3.984 -0.358 -0.000) 4.000 2.467 ( -1.502 -0.076 0.000) 1.504 2.521 ( 0.348 -0.211 -0.000) 0.406 2.533 ( 4.725 -0.683 -0.000) 4.774 2.563 ( -4.671 -3.821 0.000) 6.035 2.592 ( 1.216 -4.302 -0.000) 4.471 2.666 ( -0.579 -0.703 -0.000) 0.911 2.722 ( 5.216 -5.022 -0.000) 7.241 2.741 ( 0.369 -4.894 -0.000) 4.908 2.804 ( 0.045 -6.268 -0.000) 6.268 2.862 ( -1.469 -1.456 0.000) 2.068 2.931 ( -0.022 -5.463 -0.000) 5.463 2.994 ( 1.510 1.612 0.000) 2.209 3.031 ( 2.649 -3.436 -0.000) 4.339 3.061 ( -2.177 4.122 0.000) 4.661 3.111 ( -3.456 1.469 0.000) 3.755 3.152 ( 5.942 -4.255 -0.000) 7.309 3.219 ( 1.213 -4.975 -0.000) 5.120 3.294 ( 4.664 -4.350 -0.000) 6.377 3.313 ( -0.192 -1.299 -0.000) 1.313 3.408 ( 2.859 2.741 -0.000) 3.961 3.450 ( 0.728 1.602 0.000) 1.760 3.503 ( 1.365 0.478 -0.000) 1.446 3.551 ( 1.895 1.367 -0.000) 2.337 3.664 ( 3.821 3.550 -0.000) 5.216 3.693 ( -1.475 0.705 0.000) 1.635 3.802 ( 0.610 -4.110 -0.000) 4.155 3.822 ( -1.357 -2.347 -0.000) 2.711 3.946 ( 0.483 0.906 0.000) 1.026 3.962 ( 0.066 -0.274 -0.000) 0.282 4.061 ( 1.866 3.719 0.000) 4.161 4.124 ( -1.898 -0.138 0.000) 1.903 4.199 ( 1.327 -0.147 -0.000) 1.335 4.278 ( 0.113 5.797 0.000) 5.798 4.293 ( -3.555 -1.119 0.000) 3.727 4.343 ( -1.784 1.672 0.000) 2.445 4.417 ( 0.258 -0.068 -0.000) 0.267 4.444 ( -2.525 1.110 0.000) 2.758 4.751 ( 0.171 0.505 0.000) 0.533 4.766 ( -0.147 -0.257 -0.000) 0.296 4.836 ( 2.290 2.077 -0.000) 3.092 4.893 ( -0.490 0.083 0.000) 0.497 5.118 ( -2.982 0.773 0.000) 3.080 5.137 ( -4.088 0.204 0.000) 4.093 5.229 ( -2.525 3.353 0.000) 4.198 5.316 ( -6.717 0.873 0.000) 6.773 5.386 ( -0.336 0.532 0.000) 0.629 5.400 ( -1.043 -0.146 0.000) 1.053 5.467 ( 2.057 1.191 -0.000) 2.377 5.515 ( 0.691 -1.038 -0.000) 1.247 5.580 ( -1.129 6.435 0.000) 6.534 5.620 ( 2.202 5.004 0.000) 5.467 5.658 ( 0.788 2.855 0.000) 2.962 5.747 ( -4.295 0.619 0.000) 4.339 5.756 ( -5.951 -0.516 0.000) 5.973 5.790 ( -4.493 -0.964 0.000) 4.596 5.875 ( 0.576 0.703 0.000) 0.909 5.898 ( -0.081 -0.251 -0.000) 0.263 5.954 ( -2.536 1.956 0.000) 3.203 6.041 ( -4.310 5.719 0.000) 7.161 6.089 ( -8.990 3.241 0.000) 9.557 6.123 ( -4.375 3.371 0.000) 5.523 6.211 ( -0.905 1.151 0.000) 1.464 6.256 ( -4.562 -0.409 0.000) 4.580 6.335 ( -2.083 4.236 0.000) 4.721 6.421 ( -4.882 -0.597 0.000) 4.918 6.512 ( 0.333 3.392 0.000) 3.408 6.586 ( 1.401 1.838 0.000) 2.312 6.611 ( -3.100 -1.043 0.000) 3.270 6.655 ( 0.075 -0.505 -0.000) 0.511 6.703 ( 4.342 -1.603 -0.000) 4.628 6.781 ( -1.688 -3.285 -0.000) 3.693 6.821 ( 3.802 0.484 -0.000) 3.833 6.900 ( 1.093 -2.055 -0.000) 2.328 6.937 ( 3.871 -0.673 -0.000) 3.929 6.989 ( 2.411 -3.656 -0.000) 4.379 7.080 ( 3.707 3.007 -0.000) 4.773 7.208 ( 3.407 -4.081 -0.000) 5.316 7.275 ( 3.059 -7.227 -0.000) 7.847 7.337 ( 5.243 -2.122 -0.000) 5.657 7.354 ( 4.342 -3.060 -0.000) 5.312 7.448 ( 8.628 -1.995 -0.000) 8.856 7.485 ( 2.113 -4.549 -0.000) 5.016 7.553 ( 4.757 -1.633 -0.000) 5.030 7.656 ( 0.401 -1.868 -0.000) 1.910 7.673 ( -0.974 -7.887 -0.000) 7.946 7.746 ( 2.817 -2.016 -0.000) 3.465 7.821 ( 1.201 -2.591 -0.000) 2.855 7.857 ( 1.496 -2.921 -0.000) 3.282 7.889 ( 1.804 -3.719 -0.000) 4.134 7.994 ( 1.827 3.432 0.000) 3.888 8.056 ( 1.013 2.870 0.000) 3.043 8.122 ( 1.338 3.625 0.000) 3.864 8.227 ( 0.587 3.042 0.000) 3.098 8.248 ( -4.236 1.706 0.000) 4.567 8.322 ( -2.535 0.130 0.000) 2.538 8.360 ( -2.810 5.827 0.000) 6.469 8.404 ( -3.731 0.522 0.000) 3.767 8.429 ( 0.898 2.300 0.000) 2.470 8.461 ( -0.485 -0.097 0.000) 0.495 8.567 ( -0.162 0.716 0.000) 0.734 8.601 ( -3.632 1.107 0.000) 3.797 8.670 ( -0.820 3.969 0.000) 4.053 8.731 ( -4.169 1.175 0.000) 4.331 8.873 ( -0.770 -1.470 -0.000) 1.660 8.888 ( -0.928 -1.946 -0.000) 2.156 8.960 ( 2.356 -2.704 -0.000) 3.586 8.984 ( 1.048 -3.975 -0.000) 4.110 9.118 ( -1.468 4.704 0.000) 4.928 9.153 ( -2.908 3.285 0.000) 4.387 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 12.088 -0.000 -0.000) 12.088 1.286 ( 5.621 -0.000 -0.000) 5.621 1.428 ( 16.482 -0.000 -0.000) 16.482 1.489 ( 12.435 -0.000 -0.000) 12.435 1.792 ( -9.016 0.000 0.000) 9.016 1.867 ( -15.095 0.000 0.000) 15.095 2.215 ( -5.437 0.000 0.000) 5.437 2.231 ( 3.267 -0.000 -0.000) 3.267 2.256 ( 2.332 -0.000 -0.000) 2.332 2.328 ( 2.878 -0.000 -0.000) 2.878 2.349 ( -8.672 0.000 0.000) 8.672 2.435 ( 6.573 -0.000 -0.000) 6.573 2.483 ( 2.378 -0.000 -0.000) 2.378 2.540 ( 7.741 -0.000 -0.000) 7.741 2.572 ( 4.223 -0.000 -0.000) 4.223 2.621 ( 1.484 -0.000 -0.000) 1.484 2.651 ( 1.760 -0.000 -0.000) 1.760 2.665 ( -1.093 0.000 0.000) 1.093 2.773 ( 9.821 -0.000 -0.000) 9.821 2.824 ( 0.157 -0.000 -0.000) 0.157 2.896 ( 2.634 -0.000 -0.000) 2.634 2.930 ( -1.521 0.000 0.000) 1.521 2.982 ( 6.670 -0.000 -0.000) 6.670 3.031 ( 2.532 -0.000 -0.000) 2.532 3.032 ( 1.373 -0.000 -0.000) 1.373 3.084 ( 0.569 -0.000 -0.000) 0.569 3.170 ( 1.515 -0.000 -0.000) 1.515 3.207 ( 0.068 -0.000 -0.000) 0.068 3.231 ( 3.355 -0.000 -0.000) 3.355 3.320 ( 3.606 -0.000 -0.000) 3.606 3.362 ( -10.299 0.000 0.000) 10.299 3.450 ( 3.311 -0.000 -0.000) 3.311 3.495 ( -2.907 0.000 0.000) 2.907 3.514 ( -1.625 0.000 0.000) 1.625 3.619 ( -3.163 0.000 0.000) 3.163 3.756 ( 1.854 -0.000 -0.000) 1.854 3.772 ( 2.103 -0.000 -0.000) 2.103 3.820 ( 0.711 -0.000 -0.000) 0.711 3.935 ( -1.848 0.000 0.000) 1.848 3.986 ( -0.803 0.000 0.000) 0.803 4.020 ( -3.201 0.000 0.000) 3.201 4.146 ( -1.552 0.000 0.000) 1.552 4.185 ( 2.782 -0.000 -0.000) 2.782 4.278 ( -5.855 0.000 0.000) 5.855 4.334 ( 1.522 -0.000 -0.000) 1.522 4.361 ( -0.592 0.000 0.000) 0.592 4.408 ( -1.341 0.000 0.000) 1.341 4.470 ( -0.831 0.000 0.000) 0.831 4.752 ( 0.607 -0.000 -0.000) 0.607 4.768 ( 0.532 -0.000 -0.000) 0.532 4.809 ( -3.469 0.000 0.000) 3.469 4.897 ( -0.951 0.000 0.000) 0.951 5.151 ( -1.107 0.000 0.000) 1.107 5.193 ( 1.506 -0.000 -0.000) 1.506 5.248 ( -1.823 0.000 0.000) 1.823 5.377 ( -0.850 0.000 0.000) 0.850 5.411 ( 1.722 -0.000 -0.000) 1.722 5.422 ( 0.139 -0.000 -0.000) 0.139 5.426 ( -1.437 0.000 0.000) 1.437 5.502 ( -0.213 0.000 0.000) 0.213 5.587 ( -4.461 0.000 0.000) 4.461 5.598 ( -6.119 0.000 0.000) 6.119 5.642 ( -3.165 0.000 0.000) 3.165 5.772 ( -1.417 0.000 0.000) 1.417 5.815 ( 1.305 -0.000 -0.000) 1.305 5.866 ( -3.585 0.000 0.000) 3.585 5.879 ( 6.298 -0.000 -0.000) 6.298 5.906 ( -1.366 0.000 0.000) 1.366 5.981 ( -3.406 0.000 0.000) 3.406 6.086 ( -6.807 0.000 0.000) 6.807 6.139 ( -4.376 0.000 0.000) 4.376 6.223 ( -0.768 0.000 0.000) 0.768 6.267 ( -2.354 0.000 0.000) 2.354 6.271 ( -1.922 0.000 0.000) 1.922 6.383 ( -1.797 0.000 0.000) 1.797 6.518 ( -2.395 0.000 0.000) 2.395 6.523 ( -1.636 0.000 0.000) 1.636 6.568 ( 0.247 -0.000 -0.000) 0.247 6.581 ( -0.136 0.000 0.000) 0.136 6.637 ( -0.329 0.000 0.000) 0.329 6.709 ( -0.284 0.000 0.000) 0.284 6.719 ( 0.417 -0.000 -0.000) 0.417 6.841 ( 7.207 -0.000 -0.000) 7.207 6.873 ( 1.279 -0.000 -0.000) 1.279 6.882 ( -0.395 0.000 0.000) 0.395 6.964 ( 3.579 -0.000 -0.000) 3.579 7.043 ( -0.865 0.000 0.000) 0.865 7.121 ( 3.795 -0.000 -0.000) 3.795 7.249 ( 0.311 -0.000 -0.000) 0.311 7.290 ( 6.045 -0.000 -0.000) 6.045 7.324 ( -2.149 0.000 0.000) 2.149 7.349 ( 9.057 -0.000 -0.000) 9.057 7.474 ( 2.191 -0.000 -0.000) 2.191 7.491 ( 0.800 -0.000 -0.000) 0.800 7.644 ( 1.066 -0.000 -0.000) 1.066 7.686 ( 12.804 -0.000 -0.000) 12.804 7.728 ( -0.811 0.000 0.000) 0.811 7.802 ( 1.735 -0.000 -0.000) 1.735 7.853 ( 5.845 -0.000 -0.000) 5.845 7.857 ( 3.517 -0.000 -0.000) 3.517 7.978 ( -2.609 0.000 0.000) 2.609 8.032 ( -7.254 0.000 0.000) 7.254 8.113 ( -2.527 0.000 0.000) 2.527 8.213 ( -1.243 0.000 0.000) 1.243 8.305 ( 0.228 -0.000 -0.000) 0.228 8.346 ( 0.801 -0.000 -0.000) 0.801 8.373 ( -10.732 0.000 0.000) 10.732 8.417 ( 1.327 -0.000 -0.000) 1.327 8.443 ( -2.416 0.000 0.000) 2.416 8.501 ( -1.893 0.000 0.000) 1.893 8.538 ( -1.718 0.000 0.000) 1.718 8.638 ( 0.706 -0.000 -0.000) 0.706 8.680 ( -3.121 0.000 0.000) 3.121 8.782 ( -1.362 0.000 0.000) 1.362 8.883 ( 1.961 -0.000 -0.000) 1.961 8.907 ( 3.782 -0.000 -0.000) 3.782 8.925 ( 2.212 -0.000 -0.000) 2.212 8.974 ( 4.313 -0.000 -0.000) 4.313 9.135 ( -4.984 0.000 0.000) 4.984 9.186 ( -4.472 0.000 0.000) 4.472 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 6.662 -8.548 0.000) 10.837 1.185 ( 8.548 -6.662 0.000) 10.837 1.305 ( 8.950 -11.250 -0.000) 14.376 1.305 ( 11.250 -8.950 -0.000) 14.376 2.001 ( -7.633 -3.568 0.000) 8.426 2.001 ( 3.568 7.633 0.000) 8.426 2.124 ( -0.223 -2.265 0.000) 2.276 2.124 ( 2.265 0.223 0.000) 2.276 2.299 ( 4.220 -4.888 0.000) 6.458 2.299 ( 4.888 -4.220 0.000) 6.458 2.409 ( -3.671 -0.895 0.000) 3.778 2.409 ( 0.895 3.671 0.000) 3.778 2.452 ( 0.950 -4.701 -0.000) 4.796 2.452 ( 4.701 -0.950 -0.000) 4.796 2.587 ( -2.786 0.539 0.000) 2.838 2.587 ( -0.539 2.786 0.000) 2.838 2.681 ( -0.724 0.527 0.000) 0.895 2.681 ( -0.527 0.724 0.000) 0.895 2.740 ( -1.899 0.413 0.000) 1.943 2.740 ( -0.413 1.899 0.000) 1.943 2.825 ( 2.950 -3.107 -0.000) 4.285 2.825 ( 3.107 -2.950 -0.000) 4.285 2.969 ( 2.936 -5.879 -0.000) 6.572 2.969 ( 5.879 -2.936 -0.000) 6.572 3.077 ( 0.964 -3.217 0.000) 3.358 3.077 ( 3.217 -0.964 0.000) 3.358 3.168 ( -3.127 1.679 0.000) 3.549 3.168 ( -1.679 3.127 0.000) 3.549 3.256 ( -0.432 -3.629 -0.000) 3.654 3.256 ( 3.629 0.432 -0.000) 3.654 3.442 ( -1.870 -1.583 0.000) 2.450 3.442 ( 1.583 1.870 0.000) 2.450 3.517 ( -0.028 -4.749 0.000) 4.749 3.517 ( 4.749 0.028 0.000) 4.749 3.714 ( -1.044 -1.097 0.000) 1.514 3.714 ( 1.097 1.044 0.000) 1.514 3.804 ( -2.669 1.105 0.000) 2.889 3.804 ( -1.105 2.669 0.000) 2.889 3.967 ( -1.646 1.315 0.000) 2.107 3.967 ( -1.315 1.646 0.000) 2.107 4.103 ( -0.308 -0.985 0.000) 1.032 4.103 ( 0.985 0.308 0.000) 1.032 4.216 ( -1.226 -4.100 0.000) 4.279 4.216 ( 4.100 1.226 0.000) 4.279 4.380 ( -3.553 1.179 0.000) 3.743 4.380 ( -1.179 3.553 0.000) 3.743 4.447 ( -1.105 0.603 0.000) 1.259 4.447 ( -0.603 1.105 0.000) 1.259 4.752 ( 0.139 -1.325 -0.000) 1.332 4.752 ( 1.325 -0.139 -0.000) 1.332 4.887 ( -2.042 -0.264 0.000) 2.059 4.887 ( 0.264 2.042 0.000) 2.059 5.144 ( -1.590 1.234 0.000) 2.013 5.144 ( -1.234 1.590 0.000) 2.013 5.322 ( -4.846 -0.140 0.000) 4.848 5.322 ( 0.140 4.846 0.000) 4.848 5.399 ( -0.811 -0.151 0.000) 0.825 5.399 ( 0.151 0.811 0.000) 0.825 5.484 ( -0.003 -1.440 0.000) 1.440 5.484 ( 1.440 0.003 0.000) 1.440 5.701 ( -2.846 -1.083 0.000) 3.046 5.701 ( 1.083 2.846 0.000) 3.046 5.735 ( -6.396 0.022 0.000) 6.396 5.735 ( -0.022 6.396 0.000) 6.396 5.770 ( -2.123 -0.361 0.000) 2.154 5.770 ( 0.361 2.123 0.000) 2.154 5.886 ( -1.483 1.397 0.000) 2.037 5.886 ( -1.397 1.483 0.000) 2.037 6.110 ( -9.802 2.140 0.000) 10.033 6.110 ( -2.140 9.802 0.000) 10.033 6.204 ( -4.532 3.504 0.000) 5.728 6.204 ( -3.504 4.532 0.000) 5.728 6.263 ( -6.134 1.091 0.000) 6.230 6.263 ( -1.091 6.134 0.000) 6.230 6.435 ( -5.844 2.189 0.000) 6.241 6.435 ( -2.189 5.844 0.000) 6.241 6.588 ( -0.511 -0.525 0.000) 0.733 6.588 ( 0.525 0.511 0.000) 0.733 6.609 ( -0.941 -1.439 0.000) 1.719 6.609 ( 1.439 0.941 0.000) 1.719 6.706 ( -0.727 -2.451 0.000) 2.557 6.706 ( 2.451 0.727 0.000) 2.557 6.839 ( -0.415 -4.404 -0.000) 4.424 6.839 ( 4.404 0.415 -0.000) 4.424 6.911 ( 2.390 -3.718 -0.000) 4.420 6.911 ( 3.718 -2.390 -0.000) 4.420 7.117 ( 1.551 -4.762 -0.000) 5.009 7.117 ( 4.762 -1.551 -0.000) 5.009 7.170 ( 2.969 -7.203 0.000) 7.790 7.170 ( 7.203 -2.969 0.000) 7.790 7.361 ( -1.178 -6.544 -0.000) 6.649 7.361 ( 6.544 1.178 -0.000) 6.649 7.420 ( 1.744 -8.662 -0.000) 8.836 7.420 ( 8.662 -1.744 -0.000) 8.836 7.622 ( -0.671 -1.515 0.000) 1.656 7.622 ( 1.515 0.671 0.000) 1.656 7.743 ( 1.299 -2.107 0.000) 2.475 7.743 ( 2.107 -1.299 0.000) 2.475 7.808 ( 2.705 -3.337 -0.000) 4.296 7.808 ( 3.337 -2.705 -0.000) 4.296 8.044 ( -1.058 -2.090 0.000) 2.342 8.044 ( 2.090 1.058 0.000) 2.342 8.220 ( -2.419 -0.839 0.000) 2.561 8.220 ( 0.839 2.419 0.000) 2.561 8.274 ( -0.257 -1.893 0.000) 1.911 8.274 ( 1.893 0.257 0.000) 1.911 8.458 ( -4.796 3.462 0.000) 5.915 8.458 ( -3.462 4.796 0.000) 5.915 8.501 ( -4.693 1.021 0.000) 4.803 8.501 ( -1.021 4.693 0.000) 4.803 8.626 ( -4.444 -0.260 0.000) 4.452 8.626 ( 0.260 4.444 0.000) 4.452 8.739 ( -3.010 0.006 0.000) 3.010 8.739 ( -0.006 3.010 0.000) 3.010 8.842 ( 1.634 -1.731 0.000) 2.380 8.842 ( 1.731 -1.634 0.000) 2.380 8.910 ( 2.492 -2.897 0.000) 3.821 8.910 ( 2.897 -2.492 0.000) 3.821 9.217 ( -4.375 3.289 0.000) 5.473 9.217 ( -3.289 4.375 0.000) 5.473 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 5.977 -0.000 -0.000) 5.977 1.146 ( 6.653 -0.000 -0.000) 6.653 1.147 ( 11.291 -0.000 -0.000) 11.291 1.228 ( 12.979 -0.000 -0.000) 12.979 1.965 ( -7.877 0.000 0.000) 7.877 2.040 ( 5.136 -0.000 -0.000) 5.136 2.094 ( 13.790 -0.000 -0.000) 13.790 2.163 ( -0.829 0.000 0.000) 0.829 2.179 ( 3.355 -0.000 -0.000) 3.355 2.285 ( -1.026 0.000 0.000) 1.026 2.386 ( -7.372 0.000 0.000) 7.372 2.414 ( 5.003 -0.000 -0.000) 5.003 2.439 ( -2.774 0.000 0.000) 2.774 2.519 ( -7.222 0.000 0.000) 7.222 2.578 ( 5.076 -0.000 -0.000) 5.076 2.601 ( -2.034 0.000 0.000) 2.034 2.674 ( -2.583 0.000 0.000) 2.583 2.701 ( -1.805 0.000 0.000) 1.805 2.711 ( -2.078 0.000 0.000) 2.078 2.776 ( 6.894 -0.000 -0.000) 6.894 2.827 ( 5.283 -0.000 -0.000) 5.283 2.839 ( 3.955 -0.000 -0.000) 3.955 2.879 ( 8.630 -0.000 -0.000) 8.630 2.892 ( 4.970 -0.000 -0.000) 4.970 3.056 ( -3.266 0.000 0.000) 3.266 3.074 ( 1.202 -0.000 -0.000) 1.202 3.174 ( -0.559 0.000 0.000) 0.559 3.216 ( -2.583 0.000 0.000) 2.583 3.221 ( -1.746 0.000 0.000) 1.746 3.262 ( 3.356 -0.000 -0.000) 3.356 3.427 ( -0.760 0.000 0.000) 0.760 3.430 ( -0.411 0.000 0.000) 0.411 3.486 ( 3.537 -0.000 -0.000) 3.537 3.515 ( 4.688 -0.000 -0.000) 4.688 3.683 ( -3.796 0.000 0.000) 3.796 3.754 ( 0.210 -0.000 -0.000) 0.210 3.790 ( -3.731 0.000 0.000) 3.731 3.832 ( -0.928 0.000 0.000) 0.928 3.977 ( -2.898 0.000 0.000) 2.898 4.019 ( -2.007 0.000 0.000) 2.007 4.057 ( -0.973 0.000 0.000) 0.973 4.125 ( 2.915 -0.000 -0.000) 2.915 4.162 ( -1.097 0.000 0.000) 1.097 4.236 ( 5.016 -0.000 -0.000) 5.016 4.383 ( -4.031 0.000 0.000) 4.031 4.427 ( -0.294 0.000 0.000) 0.294 4.436 ( -3.326 0.000 0.000) 3.326 4.470 ( 0.222 -0.000 -0.000) 0.222 4.732 ( 0.945 -0.000 -0.000) 0.945 4.752 ( 1.818 -0.000 -0.000) 1.818 4.881 ( -3.101 0.000 0.000) 3.101 4.910 ( -0.345 0.000 0.000) 0.345 5.156 ( -0.531 0.000 0.000) 0.531 5.172 ( 0.547 -0.000 -0.000) 0.547 5.317 ( -4.012 0.000 0.000) 4.012 5.379 ( 1.108 -0.000 -0.000) 1.108 5.396 ( -0.758 0.000 0.000) 0.758 5.415 ( 0.418 -0.000 -0.000) 0.418 5.454 ( -0.997 0.000 0.000) 0.997 5.487 ( 1.468 -0.000 -0.000) 1.468 5.670 ( -3.780 0.000 0.000) 3.780 5.727 ( -4.840 0.000 0.000) 4.840 5.735 ( -2.989 0.000 0.000) 2.989 5.773 ( 1.320 -0.000 -0.000) 1.320 5.776 ( 0.791 -0.000 -0.000) 0.791 5.811 ( 0.502 -0.000 -0.000) 0.502 5.902 ( -2.474 0.000 0.000) 2.474 5.934 ( -1.642 0.000 0.000) 1.642 6.135 ( -10.269 0.000 0.000) 10.269 6.219 ( -3.233 0.000 0.000) 3.233 6.242 ( -1.013 0.000 0.000) 1.013 6.250 ( -7.562 0.000 0.000) 7.562 6.313 ( -2.553 0.000 0.000) 2.553 6.318 ( -3.325 0.000 0.000) 3.325 6.457 ( -4.644 0.000 0.000) 4.644 6.542 ( -2.443 0.000 0.000) 2.443 6.562 ( -0.695 0.000 0.000) 0.695 6.580 ( 3.345 -0.000 -0.000) 3.345 6.607 ( -3.853 0.000 0.000) 3.853 6.619 ( -0.190 0.000 0.000) 0.190 6.690 ( 1.198 -0.000 -0.000) 1.198 6.734 ( -2.310 0.000 0.000) 2.310 6.747 ( 2.543 -0.000 -0.000) 2.543 6.837 ( 2.415 -0.000 -0.000) 2.415 6.863 ( 2.529 -0.000 -0.000) 2.529 6.887 ( 4.001 -0.000 -0.000) 4.001 7.033 ( 5.307 -0.000 -0.000) 5.307 7.052 ( 1.279 -0.000 -0.000) 1.279 7.133 ( 8.508 -0.000 -0.000) 8.508 7.172 ( 5.484 -0.000 -0.000) 5.484 7.279 ( -1.833 0.000 0.000) 1.833 7.325 ( 1.230 -0.000 -0.000) 1.230 7.382 ( 5.801 -0.000 -0.000) 5.801 7.397 ( 8.564 -0.000 -0.000) 8.564 7.573 ( -2.704 0.000 0.000) 2.704 7.651 ( -1.446 0.000 0.000) 1.446 7.723 ( 6.798 -0.000 -0.000) 6.798 7.747 ( -0.418 0.000 0.000) 0.418 7.758 ( 3.932 -0.000 -0.000) 3.932 7.778 ( 2.704 -0.000 -0.000) 2.704 8.014 ( -0.524 0.000 0.000) 0.524 8.057 ( 3.297 -0.000 -0.000) 3.297 8.188 ( -3.786 0.000 0.000) 3.786 8.220 ( 1.125 -0.000 -0.000) 1.125 8.277 ( 2.282 -0.000 -0.000) 2.282 8.289 ( 0.722 -0.000 -0.000) 0.722 8.495 ( -6.860 0.000 0.000) 6.860 8.497 ( -3.811 0.000 0.000) 3.811 8.546 ( -1.246 0.000 0.000) 1.246 8.583 ( -5.231 0.000 0.000) 5.231 8.594 ( -6.158 0.000 0.000) 6.158 8.627 ( -0.856 0.000 0.000) 0.856 8.745 ( -1.840 0.000 0.000) 1.840 8.791 ( -0.139 0.000 0.000) 0.139 8.810 ( 5.669 -0.000 -0.000) 5.669 8.838 ( 2.370 -0.000 -0.000) 2.370 8.872 ( 3.188 -0.000 -0.000) 3.188 8.888 ( 4.019 -0.000 -0.000) 4.019 9.248 ( -5.796 0.000 0.000) 5.796 9.272 ( -3.848 0.000 0.000) 3.848 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 0.000 -0.000) 0.000 1.028 ( 0.000 0.000 -0.000) 0.000 1.074 ( -0.000 -0.000 0.000) 0.000 1.074 ( -0.000 -0.000 0.000) 0.000 1.937 ( 0.000 0.000 -42.834) 42.834 1.937 ( -0.000 -0.000 42.834) 42.834 2.148 ( 0.000 0.000 -1.073) 1.073 2.148 ( -0.000 -0.000 1.073) 1.073 2.167 ( -0.000 -0.000 0.000) 0.000 2.167 ( -0.000 -0.000 0.000) 0.000 2.495 ( 0.000 0.000 -3.756) 3.756 2.495 ( -0.000 -0.000 3.756) 3.756 2.503 ( -0.000 -0.000 0.000) 0.000 2.503 ( -0.000 -0.000 0.000) 0.000 2.620 ( -0.000 -0.000 0.000) 0.000 2.620 ( -0.000 -0.000 0.000) 0.000 2.639 ( 0.000 0.000 -3.397) 3.397 2.639 ( -0.000 -0.000 3.397) 3.397 2.731 ( 0.000 0.000 -4.213) 4.213 2.731 ( -0.000 -0.000 4.213) 4.213 2.783 ( -0.000 -0.000 0.000) 0.000 2.783 ( -0.000 -0.000 0.000) 0.000 2.810 ( 0.000 0.000 -0.000) 0.000 2.810 ( 0.000 0.000 -0.000) 0.000 3.094 ( 0.000 0.000 -8.686) 8.686 3.094 ( -0.000 -0.000 8.686) 8.686 3.184 ( -0.000 -0.000 0.000) 0.000 3.184 ( -0.000 -0.000 0.000) 0.000 3.260 ( 0.000 0.000 -2.068) 2.068 3.260 ( -0.000 -0.000 2.068) 2.068 3.433 ( -0.000 -0.000 0.000) 0.000 3.433 ( -0.000 -0.000 0.000) 0.000 3.443 ( -0.000 -0.000 0.000) 0.000 3.443 ( -0.000 -0.000 0.000) 0.000 3.748 ( 0.000 0.000 -1.563) 1.563 3.748 ( -0.000 -0.000 1.563) 1.563 3.820 ( -0.000 -0.000 0.000) 0.000 3.820 ( -0.000 -0.000 0.000) 0.000 4.041 ( -0.000 -0.000 0.000) 0.000 4.041 ( -0.000 -0.000 0.000) 0.000 4.071 ( 0.000 0.000 -7.284) 7.284 4.071 ( -0.000 -0.000 7.284) 7.284 4.180 ( 0.000 0.000 -1.887) 1.887 4.180 ( -0.000 -0.000 1.887) 1.887 4.424 ( -0.000 -0.000 0.000) 0.000 4.424 ( -0.000 -0.000 0.000) 0.000 4.470 ( 0.000 0.000 -7.923) 7.923 4.470 ( -0.000 -0.000 7.923) 7.923 4.722 ( -0.000 -0.000 0.000) 0.000 4.722 ( -0.000 -0.000 0.000) 0.000 4.913 ( -0.000 -0.000 0.000) 0.000 4.913 ( -0.000 -0.000 0.000) 0.000 5.168 ( 0.000 0.000 -2.915) 2.915 5.168 ( -0.000 -0.000 2.915) 2.915 5.365 ( -0.000 -0.000 0.000) 0.000 5.365 ( -0.000 -0.000 0.000) 0.000 5.410 ( 0.000 0.000 -0.531) 0.531 5.410 ( -0.000 -0.000 0.531) 0.531 5.463 ( -0.000 -0.000 0.000) 0.000 5.463 ( -0.000 -0.000 0.000) 0.000 5.719 ( 0.000 0.000 -3.722) 3.722 5.719 ( -0.000 -0.000 3.722) 3.722 5.759 ( -0.000 -0.000 0.000) 0.000 5.759 ( -0.000 -0.000 0.000) 0.000 5.809 ( -0.000 -0.000 0.000) 0.000 5.809 ( -0.000 -0.000 0.000) 0.000 5.954 ( -0.000 -0.000 0.000) 0.000 5.954 ( -0.000 -0.000 0.000) 0.000 6.253 ( -0.000 -0.000 0.000) 0.000 6.253 ( -0.000 -0.000 0.000) 0.000 6.307 ( -0.000 -0.000 0.000) 0.000 6.307 ( -0.000 -0.000 0.000) 0.000 6.342 ( 0.000 0.000 -1.367) 1.367 6.342 ( -0.000 -0.000 1.367) 1.367 6.508 ( 0.000 0.000 -5.904) 5.904 6.508 ( -0.000 -0.000 5.904) 5.904 6.586 ( -0.000 -0.000 0.000) 0.000 6.586 ( -0.000 -0.000 0.000) 0.000 6.654 ( 0.000 0.000 -0.027) 0.027 6.654 ( -0.000 -0.000 0.027) 0.027 6.707 ( -0.000 -0.000 0.000) 0.000 6.707 ( -0.000 -0.000 0.000) 0.000 6.787 ( 0.000 0.000 -1.167) 1.167 6.787 ( -0.000 -0.000 1.167) 1.167 6.821 ( -0.000 -0.000 0.000) 0.000 6.821 ( -0.000 -0.000 0.000) 0.000 6.956 ( 0.000 0.000 -2.858) 2.858 6.956 ( -0.000 -0.000 2.858) 2.858 7.111 ( 0.000 0.000 -0.636) 0.636 7.111 ( -0.000 -0.000 0.636) 0.636 7.307 ( 0.000 0.000 -0.000) 0.000 7.307 ( 0.000 0.000 -0.000) 0.000 7.308 ( -0.000 -0.000 0.000) 0.000 7.308 ( -0.000 -0.000 0.000) 0.000 7.640 ( 0.000 0.000 -0.027) 0.027 7.640 ( -0.000 -0.000 0.027) 0.027 7.682 ( -0.000 -0.000 0.000) 0.000 7.682 ( -0.000 -0.000 0.000) 0.000 7.749 ( 0.000 0.000 -6.064) 6.064 7.749 ( -0.000 -0.000 6.064) 6.064 8.012 ( 0.000 0.000 -0.083) 0.083 8.012 ( -0.000 -0.000 0.083) 0.083 8.199 ( 0.000 0.000 -8.033) 8.033 8.199 ( -0.000 -0.000 8.033) 8.033 8.283 ( 0.000 0.000 -4.626) 4.626 8.283 ( -0.000 -0.000 4.626) 4.626 8.555 ( -0.000 -0.000 0.000) 0.000 8.555 ( -0.000 -0.000 0.000) 0.000 8.618 ( -0.000 -0.000 0.000) 0.000 8.618 ( -0.000 -0.000 0.000) 0.000 8.641 ( 0.000 0.000 -1.381) 1.381 8.641 ( -0.000 -0.000 1.381) 1.381 8.738 ( 0.000 0.000 -1.661) 1.661 8.738 ( -0.000 -0.000 1.661) 1.661 8.812 ( 0.000 0.000 -1.370) 1.370 8.812 ( -0.000 -0.000 1.370) 1.370 8.835 ( -0.000 -0.000 0.000) 0.000 8.835 ( -0.000 -0.000 0.000) 0.000 9.315 ( 0.000 0.000 -2.742) 2.742 9.315 ( -0.000 -0.000 2.742) 2.742 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17280 10.0 1241.557 1241.557 1002.115 0.000 -0.000 0.000 3/17280 20.0 145.662 145.662 115.337 0.000 -0.000 0.000 3/17280 30.0 48.718 48.718 39.217 0.000 -0.000 0.000 3/17280 40.0 24.294 24.294 19.837 0.000 -0.000 0.000 3/17280 50.0 14.718 14.718 12.161 0.000 -0.000 0.000 3/17280 60.0 10.033 10.033 8.360 0.000 -0.000 0.000 3/17280 70.0 7.412 7.412 6.208 0.000 -0.000 0.000 3/17280 80.0 5.802 5.802 4.872 0.000 -0.000 0.000 3/17280 90.0 4.738 4.738 3.982 0.000 -0.000 0.000 3/17280 100.0 3.995 3.995 3.357 0.000 -0.000 0.000 3/17280 110.0 3.451 3.451 2.898 0.000 -0.000 0.000 3/17280 120.0 3.038 3.038 2.548 0.000 -0.000 0.000 3/17280 130.0 2.715 2.715 2.275 0.000 -0.000 0.000 3/17280 140.0 2.456 2.456 2.055 0.000 -0.000 0.000 3/17280 150.0 2.243 2.243 1.874 0.000 -0.000 0.000 3/17280 160.0 2.066 2.066 1.724 0.000 -0.000 0.000 3/17280 170.0 1.915 1.915 1.596 0.000 -0.000 0.000 3/17280 180.0 1.786 1.786 1.487 0.000 -0.000 0.000 3/17280 190.0 1.674 1.674 1.392 0.000 -0.000 0.000 3/17280 200.0 1.576 1.576 1.309 0.000 -0.000 0.000 3/17280 210.0 1.489 1.489 1.236 0.000 -0.000 0.000 3/17280 220.0 1.411 1.411 1.171 0.000 -0.000 0.000 3/17280 230.0 1.342 1.342 1.112 0.000 -0.000 0.000 3/17280 240.0 1.279 1.279 1.059 0.000 -0.000 0.000 3/17280 250.0 1.222 1.222 1.012 0.000 -0.000 0.000 3/17280 260.0 1.170 1.170 0.968 0.000 -0.000 0.000 3/17280 270.0 1.123 1.123 0.928 0.000 -0.000 0.000 3/17280 280.0 1.079 1.079 0.892 0.000 -0.000 0.000 3/17280 290.0 1.038 1.038 0.858 0.000 -0.000 0.000 3/17280 300.0 1.001 1.001 0.827 0.000 -0.000 0.000 3/17280 310.0 0.966 0.966 0.798 0.000 -0.000 0.000 3/17280 320.0 0.934 0.934 0.771 0.000 -0.000 0.000 3/17280 330.0 0.904 0.904 0.746 0.000 -0.000 0.000 3/17280 340.0 0.876 0.876 0.722 0.000 -0.000 0.000 3/17280 350.0 0.849 0.849 0.700 0.000 -0.000 0.000 3/17280 360.0 0.824 0.824 0.680 0.000 -0.000 0.000 3/17280 370.0 0.801 0.801 0.660 0.000 -0.000 0.000 3/17280 380.0 0.779 0.779 0.642 0.000 -0.000 0.000 3/17280 390.0 0.758 0.758 0.624 0.000 -0.000 0.000 3/17280 400.0 0.738 0.738 0.608 0.000 -0.000 0.000 3/17280 410.0 0.719 0.719 0.592 0.000 -0.000 0.000 3/17280 420.0 0.702 0.702 0.578 0.000 -0.000 0.000 3/17280 430.0 0.685 0.685 0.564 0.000 -0.000 0.000 3/17280 440.0 0.669 0.669 0.550 0.000 -0.000 0.000 3/17280 450.0 0.653 0.653 0.538 0.000 -0.000 0.000 3/17280 460.0 0.639 0.639 0.525 0.000 -0.000 0.000 3/17280 470.0 0.625 0.625 0.514 0.000 -0.000 0.000 3/17280 480.0 0.611 0.611 0.503 0.000 -0.000 0.000 3/17280 490.0 0.598 0.598 0.492 0.000 -0.000 0.000 3/17280 500.0 0.586 0.586 0.482 0.000 -0.000 0.000 3/17280 510.0 0.574 0.574 0.472 0.000 -0.000 0.000 3/17280 520.0 0.563 0.563 0.463 0.000 -0.000 0.000 3/17280 530.0 0.552 0.552 0.454 0.000 -0.000 0.000 3/17280 540.0 0.542 0.542 0.445 0.000 -0.000 0.000 3/17280 550.0 0.531 0.531 0.437 0.000 -0.000 0.000 3/17280 560.0 0.522 0.522 0.429 0.000 -0.000 0.000 3/17280 570.0 0.512 0.512 0.421 0.000 -0.000 0.000 3/17280 580.0 0.503 0.503 0.414 0.000 -0.000 0.000 3/17280 590.0 0.495 0.495 0.407 0.000 -0.000 0.000 3/17280 600.0 0.486 0.486 0.400 0.000 -0.000 0.000 3/17280 610.0 0.478 0.478 0.393 0.000 -0.000 0.000 3/17280 620.0 0.470 0.470 0.386 0.000 -0.000 0.000 3/17280 630.0 0.463 0.463 0.380 0.000 -0.000 0.000 3/17280 640.0 0.455 0.455 0.374 0.000 -0.000 0.000 3/17280 650.0 0.448 0.448 0.368 0.000 -0.000 0.000 3/17280 660.0 0.441 0.441 0.363 0.000 -0.000 0.000 3/17280 670.0 0.435 0.435 0.357 0.000 -0.000 0.000 3/17280 680.0 0.428 0.428 0.352 0.000 -0.000 0.000 3/17280 690.0 0.422 0.422 0.347 0.000 -0.000 0.000 3/17280 700.0 0.416 0.416 0.342 0.000 -0.000 0.000 3/17280 710.0 0.410 0.410 0.337 0.000 -0.000 0.000 3/17280 720.0 0.404 0.404 0.332 0.000 -0.000 0.000 3/17280 730.0 0.398 0.398 0.327 0.000 -0.000 0.000 3/17280 740.0 0.393 0.393 0.323 0.000 -0.000 0.000 3/17280 750.0 0.388 0.388 0.318 0.000 -0.000 0.000 3/17280 760.0 0.383 0.383 0.314 0.000 -0.000 0.000 3/17280 770.0 0.378 0.378 0.310 0.000 -0.000 0.000 3/17280 780.0 0.373 0.373 0.306 0.000 -0.000 0.000 3/17280 790.0 0.368 0.368 0.302 0.000 -0.000 0.000 3/17280 800.0 0.363 0.363 0.298 0.000 -0.000 0.000 3/17280 810.0 0.359 0.359 0.295 0.000 -0.000 0.000 3/17280 820.0 0.354 0.354 0.291 0.000 -0.000 0.000 3/17280 830.0 0.350 0.350 0.287 0.000 -0.000 0.000 3/17280 840.0 0.346 0.346 0.284 0.000 -0.000 0.000 3/17280 850.0 0.342 0.342 0.280 0.000 -0.000 0.000 3/17280 860.0 0.338 0.338 0.277 0.000 -0.000 0.000 3/17280 870.0 0.334 0.334 0.274 0.000 -0.000 0.000 3/17280 880.0 0.330 0.330 0.271 0.000 -0.000 0.000 3/17280 890.0 0.326 0.326 0.268 0.000 -0.000 0.000 3/17280 900.0 0.322 0.322 0.265 0.000 -0.000 0.000 3/17280 910.0 0.319 0.319 0.262 0.000 -0.000 0.000 3/17280 920.0 0.315 0.315 0.259 0.000 -0.000 0.000 3/17280 930.0 0.312 0.312 0.256 0.000 -0.000 0.000 3/17280 940.0 0.309 0.309 0.253 0.000 -0.000 0.000 3/17280 950.0 0.305 0.305 0.251 0.000 -0.000 0.000 3/17280 960.0 0.302 0.302 0.248 0.000 -0.000 0.000 3/17280 970.0 0.299 0.299 0.245 0.000 -0.000 0.000 3/17280 980.0 0.296 0.296 0.243 0.000 -0.000 0.000 3/17280 990.0 0.293 0.293 0.240 0.000 -0.000 0.000 3/17280 1000.0 0.290 0.290 0.238 0.000 -0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:23:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|