----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:44:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.419957230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.802703980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.242961330000000 Atomic positions (fractional): *1 N 0.85870692703069 0.32408095893001 0.25000000000000 14.007 2 N 0.85870692703069 0.17591904106999 0.75000000000000 14.007 3 N 0.14129307296931 0.67591904106999 0.75000000000000 14.007 4 N 0.14129307296931 0.82408095893001 0.25000000000000 14.007 *5 N 0.47675580977537 0.48958413305336 0.75000000000000 14.007 6 N 0.47675580977537 0.01041586694664 0.25000000000000 14.007 *7 N 0.00616413600147 0.55104413591773 0.25000000000000 14.007 8 N 0.00616413600147 0.94895586408227 0.75000000000000 14.007 9 N 0.99383586399853 0.44895586408227 0.75000000000000 14.007 10 N 0.99383586399853 0.05104413591773 0.25000000000000 14.007 *11 N 0.35408955963000 0.34547418693097 0.97030659304307 14.007 12 N 0.35408955963000 0.15452581306903 0.02969340695693 14.007 13 N 0.64591044037000 0.65452581306903 0.47030659304307 14.007 14 N 0.64591044037000 0.84547418693097 0.52969340695693 14.007 15 N 0.64591044037000 0.65452581306903 0.02969340695693 14.007 16 N 0.64591044037000 0.84547418693097 0.97030659304307 14.007 17 N 0.35408955963000 0.34547418693097 0.52969340695693 14.007 18 N 0.35408955963000 0.15452581306903 0.47030659304307 14.007 19 N 0.52324419022463 0.51041586694664 0.25000000000000 14.007 20 N 0.52324419022463 0.98958413305336 0.75000000000000 14.007 *21 Sr 0.04211783981385 0.25000000000000 0.50000000000000 87.620 22 Sr 0.95788216018615 0.75000000000000 0.00000000000000 87.620 23 Sr 0.95788216018615 0.75000000000000 0.50000000000000 87.620 24 Sr 0.04211783981385 0.25000000000000 0.00000000000000 87.620 *25 Sr 0.49346891486997 0.73526746481695 0.75000000000000 87.620 26 Sr 0.49346891486997 0.76473253518305 0.25000000000000 87.620 *27 Sr 0.81321945254497 0.91915511274003 0.25000000000000 87.620 28 Sr 0.81321945254497 0.58084488725997 0.75000000000000 87.620 29 Sr 0.18678054745503 0.08084488725997 0.75000000000000 87.620 30 Sr 0.18678054745503 0.41915511274003 0.25000000000000 87.620 *31 Sr 0.29054574363657 0.57533718649610 0.99354452235590 87.620 32 Sr 0.29054574363657 0.92466281350390 0.00645547764410 87.620 33 Sr 0.70945425636343 0.42466281350390 0.49354452235590 87.620 34 Sr 0.70945425636343 0.07533718649610 0.50645547764410 87.620 35 Sr 0.70945425636343 0.42466281350390 0.00645547764410 87.620 36 Sr 0.70945425636343 0.07533718649610 0.99354452235590 87.620 37 Sr 0.29054574363657 0.57533718649610 0.50645547764410 87.620 38 Sr 0.29054574363657 0.92466281350390 0.49354452235590 87.620 39 Sr 0.50653108513003 0.26473253518305 0.25000000000000 87.620 40 Sr 0.50653108513003 0.23526746481695 0.75000000000000 87.620 *41 Nb 0.72207995145244 0.59323572001600 0.25000000000000 92.906 42 Nb 0.72207995145244 0.90676427998400 0.75000000000000 92.906 43 Nb 0.27792004854756 0.40676427998400 0.75000000000000 92.906 44 Nb 0.27792004854756 0.09323572001600 0.25000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.419957230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.802703980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.242961330000000 Atomic positions (fractional): *1 N 0.85870692703069 0.32408095893001 0.25000000000000 14.007 > 1 2 N 0.85870692703069 0.17591904106999 0.75000000000000 14.007 > 2 3 N 0.14129307296931 0.67591904106999 0.75000000000000 14.007 > 3 4 N 0.14129307296931 0.82408095893001 0.25000000000000 14.007 > 4 *5 N 0.47675580977537 0.48958413305336 0.75000000000000 14.007 > 5 6 N 0.47675580977537 0.01041586694664 0.25000000000000 14.007 > 6 *7 N 0.00616413600147 0.55104413591773 0.25000000000000 14.007 > 7 8 N 0.00616413600147 0.94895586408227 0.75000000000000 14.007 > 8 9 N 0.99383586399853 0.44895586408227 0.75000000000000 14.007 > 9 10 N 0.99383586399853 0.05104413591773 0.25000000000000 14.007 > 10 *11 N 0.35408955963000 0.34547418693097 0.97030659304307 14.007 > 11 12 N 0.35408955963000 0.15452581306903 0.02969340695693 14.007 > 12 13 N 0.64591044037000 0.65452581306903 0.47030659304307 14.007 > 13 14 N 0.64591044037000 0.84547418693097 0.52969340695693 14.007 > 14 15 N 0.64591044037000 0.65452581306903 0.02969340695693 14.007 > 15 16 N 0.64591044037000 0.84547418693097 0.97030659304307 14.007 > 16 17 N 0.35408955963000 0.34547418693097 0.52969340695693 14.007 > 17 18 N 0.35408955963000 0.15452581306903 0.47030659304307 14.007 > 18 19 N 0.52324419022463 0.51041586694664 0.25000000000000 14.007 > 19 20 N 0.52324419022463 0.98958413305336 0.75000000000000 14.007 > 20 *21 Sr 0.04211783981385 0.25000000000000 0.50000000000000 87.620 > 21 22 Sr 0.95788216018615 0.75000000000000 0.00000000000000 87.620 > 22 23 Sr 0.95788216018615 0.75000000000000 0.50000000000000 87.620 > 23 24 Sr 0.04211783981385 0.25000000000000 0.00000000000000 87.620 > 24 *25 Sr 0.49346891486997 0.73526746481695 0.75000000000000 87.620 > 25 26 Sr 0.49346891486997 0.76473253518305 0.25000000000000 87.620 > 26 *27 Sr 0.81321945254497 0.91915511274003 0.25000000000000 87.620 > 27 28 Sr 0.81321945254497 0.58084488725997 0.75000000000000 87.620 > 28 29 Sr 0.18678054745503 0.08084488725997 0.75000000000000 87.620 > 29 30 Sr 0.18678054745503 0.41915511274003 0.25000000000000 87.620 > 30 *31 Sr 0.29054574363657 0.57533718649610 0.99354452235590 87.620 > 31 32 Sr 0.29054574363657 0.92466281350390 0.00645547764410 87.620 > 32 33 Sr 0.70945425636343 0.42466281350390 0.49354452235590 87.620 > 33 34 Sr 0.70945425636343 0.07533718649610 0.50645547764410 87.620 > 34 35 Sr 0.70945425636343 0.42466281350390 0.00645547764410 87.620 > 35 36 Sr 0.70945425636343 0.07533718649610 0.99354452235590 87.620 > 36 37 Sr 0.29054574363657 0.57533718649610 0.50645547764410 87.620 > 37 38 Sr 0.29054574363657 0.92466281350390 0.49354452235590 87.620 > 38 39 Sr 0.50653108513003 0.26473253518305 0.25000000000000 87.620 > 39 40 Sr 0.50653108513003 0.23526746481695 0.75000000000000 87.620 > 40 *41 Nb 0.72207995145244 0.59323572001600 0.25000000000000 92.906 > 41 42 Nb 0.72207995145244 0.90676427998400 0.75000000000000 92.906 > 42 43 Nb 0.27792004854756 0.40676427998400 0.75000000000000 92.906 > 43 44 Nb 0.27792004854756 0.09323572001600 0.25000000000000 92.906 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.839914459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.802703980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.242961330000000 Atomic positions (fractional): *1 N 0.42935346351534 0.32408095893001 0.25000000000000 14.007 > 1 2 N 0.92935346351534 0.32408095893001 0.25000000000000 14.007 > 1 3 N 0.42935346351534 0.17591904106999 0.75000000000000 14.007 > 2 4 N 0.92935346351534 0.17591904106999 0.75000000000000 14.007 > 2 5 N 0.07064653648466 0.67591904106999 0.75000000000000 14.007 > 3 6 N 0.57064653648466 0.67591904106999 0.75000000000000 14.007 > 3 7 N 0.07064653648466 0.82408095893001 0.25000000000000 14.007 > 4 8 N 0.57064653648466 0.82408095893001 0.25000000000000 14.007 > 4 *9 N 0.23837790488769 0.48958413305336 0.75000000000000 14.007 > 5 10 N 0.73837790488769 0.48958413305336 0.75000000000000 14.007 > 5 11 N 0.23837790488769 0.01041586694664 0.25000000000000 14.007 > 6 12 N 0.73837790488769 0.01041586694664 0.25000000000000 14.007 > 6 *13 N 0.00308206800073 0.55104413591773 0.25000000000000 14.007 > 7 14 N 0.50308206800073 0.55104413591773 0.25000000000000 14.007 > 7 15 N 0.00308206800073 0.94895586408227 0.75000000000000 14.007 > 8 16 N 0.50308206800073 0.94895586408227 0.75000000000000 14.007 > 8 17 N 0.49691793199927 0.44895586408227 0.75000000000000 14.007 > 9 18 N 0.99691793199927 0.44895586408227 0.75000000000000 14.007 > 9 19 N 0.49691793199927 0.05104413591773 0.25000000000000 14.007 > 10 20 N 0.99691793199927 0.05104413591773 0.25000000000000 14.007 > 10 *21 N 0.17704477981500 0.34547418693097 0.97030659304307 14.007 > 11 22 N 0.67704477981500 0.34547418693097 0.97030659304307 14.007 > 11 23 N 0.17704477981500 0.15452581306903 0.02969340695693 14.007 > 12 24 N 0.67704477981500 0.15452581306903 0.02969340695693 14.007 > 12 25 N 0.32295522018500 0.65452581306903 0.47030659304307 14.007 > 13 26 N 0.82295522018500 0.65452581306903 0.47030659304307 14.007 > 13 27 N 0.32295522018500 0.84547418693097 0.52969340695693 14.007 > 14 28 N 0.82295522018500 0.84547418693097 0.52969340695693 14.007 > 14 29 N 0.32295522018500 0.65452581306903 0.02969340695693 14.007 > 15 30 N 0.82295522018500 0.65452581306903 0.02969340695693 14.007 > 15 31 N 0.32295522018500 0.84547418693097 0.97030659304307 14.007 > 16 32 N 0.82295522018500 0.84547418693097 0.97030659304307 14.007 > 16 33 N 0.17704477981500 0.34547418693097 0.52969340695693 14.007 > 17 34 N 0.67704477981500 0.34547418693097 0.52969340695693 14.007 > 17 35 N 0.17704477981500 0.15452581306903 0.47030659304307 14.007 > 18 36 N 0.67704477981500 0.15452581306903 0.47030659304307 14.007 > 18 37 N 0.26162209511232 0.51041586694664 0.25000000000000 14.007 > 19 38 N 0.76162209511232 0.51041586694664 0.25000000000000 14.007 > 19 39 N 0.26162209511232 0.98958413305336 0.75000000000000 14.007 > 20 40 N 0.76162209511232 0.98958413305336 0.75000000000000 14.007 > 20 *41 Sr 0.02105891990692 0.25000000000000 0.50000000000000 87.620 > 21 42 Sr 0.52105891990692 0.25000000000000 0.50000000000000 87.620 > 21 43 Sr 0.47894108009308 0.75000000000000 0.00000000000000 87.620 > 22 44 Sr 0.97894108009308 0.75000000000000 0.00000000000000 87.620 > 22 45 Sr 0.47894108009308 0.75000000000000 0.50000000000000 87.620 > 23 46 Sr 0.97894108009308 0.75000000000000 0.50000000000000 87.620 > 23 47 Sr 0.02105891990692 0.25000000000000 0.00000000000000 87.620 > 24 48 Sr 0.52105891990692 0.25000000000000 0.00000000000000 87.620 > 24 *49 Sr 0.24673445743498 0.73526746481695 0.75000000000000 87.620 > 25 50 Sr 0.74673445743498 0.73526746481695 0.75000000000000 87.620 > 25 51 Sr 0.24673445743498 0.76473253518305 0.25000000000000 87.620 > 26 52 Sr 0.74673445743498 0.76473253518305 0.25000000000000 87.620 > 26 *53 Sr 0.40660972627248 0.91915511274003 0.25000000000000 87.620 > 27 54 Sr 0.90660972627248 0.91915511274003 0.25000000000000 87.620 > 27 55 Sr 0.40660972627248 0.58084488725997 0.75000000000000 87.620 > 28 56 Sr 0.90660972627248 0.58084488725997 0.75000000000000 87.620 > 28 57 Sr 0.09339027372752 0.08084488725997 0.75000000000000 87.620 > 29 58 Sr 0.59339027372752 0.08084488725997 0.75000000000000 87.620 > 29 59 Sr 0.09339027372752 0.41915511274003 0.25000000000000 87.620 > 30 60 Sr 0.59339027372752 0.41915511274003 0.25000000000000 87.620 > 30 *61 Sr 0.14527287181829 0.57533718649610 0.99354452235590 87.620 > 31 62 Sr 0.64527287181829 0.57533718649610 0.99354452235590 87.620 > 31 63 Sr 0.14527287181829 0.92466281350390 0.00645547764410 87.620 > 32 64 Sr 0.64527287181829 0.92466281350390 0.00645547764410 87.620 > 32 65 Sr 0.35472712818171 0.42466281350390 0.49354452235590 87.620 > 33 66 Sr 0.85472712818171 0.42466281350390 0.49354452235590 87.620 > 33 67 Sr 0.35472712818171 0.07533718649610 0.50645547764410 87.620 > 34 68 Sr 0.85472712818171 0.07533718649610 0.50645547764410 87.620 > 34 69 Sr 0.35472712818171 0.42466281350390 0.00645547764410 87.620 > 35 70 Sr 0.85472712818171 0.42466281350390 0.00645547764410 87.620 > 35 71 Sr 0.35472712818171 0.07533718649610 0.99354452235590 87.620 > 36 72 Sr 0.85472712818171 0.07533718649610 0.99354452235590 87.620 > 36 73 Sr 0.14527287181829 0.57533718649610 0.50645547764410 87.620 > 37 74 Sr 0.64527287181829 0.57533718649610 0.50645547764410 87.620 > 37 75 Sr 0.14527287181829 0.92466281350390 0.49354452235590 87.620 > 38 76 Sr 0.64527287181829 0.92466281350390 0.49354452235590 87.620 > 38 77 Sr 0.25326554256502 0.26473253518305 0.25000000000000 87.620 > 39 78 Sr 0.75326554256502 0.26473253518305 0.25000000000000 87.620 > 39 79 Sr 0.25326554256502 0.23526746481695 0.75000000000000 87.620 > 40 80 Sr 0.75326554256502 0.23526746481695 0.75000000000000 87.620 > 40 *81 Nb 0.36103997572622 0.59323572001600 0.25000000000000 92.906 > 41 82 Nb 0.86103997572622 0.59323572001600 0.25000000000000 92.906 > 41 83 Nb 0.36103997572622 0.90676427998400 0.75000000000000 92.906 > 42 84 Nb 0.86103997572622 0.90676427998400 0.75000000000000 92.906 > 42 85 Nb 0.13896002427378 0.40676427998400 0.75000000000000 92.906 > 43 86 Nb 0.63896002427378 0.40676427998400 0.75000000000000 92.906 > 43 87 Nb 0.13896002427378 0.09323572001600 0.25000000000000 92.906 > 44 88 Nb 0.63896002427378 0.09323572001600 0.25000000000000 92.906 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2069710 0.0000000 0.0000000 0.0000000 6.4757169 0.0000000 0.0000000 0.0000000 6.2792242 -------------------------- Born effective charges -------------------------- 1 N -3.0092046 0.0510551 0.0000000 0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 2 N -3.0092046 -0.0510551 0.0000000 -0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 3 N -3.0092046 0.0510551 0.0000000 0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 4 N -3.0092046 -0.0510551 0.0000000 -0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 5 N -2.9684231 -0.8727802 0.0000000 -1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 6 N -2.9684231 0.8727802 0.0000000 1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 7 N -4.1776657 0.9606569 0.0000000 0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 8 N -4.1776657 -0.9606569 0.0000000 -0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 9 N -4.1776657 0.9606569 0.0000000 0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 10 N -4.1776657 -0.9606569 0.0000000 -0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 11 N -2.0034297 0.1822156 -0.2844419 0.2779163 -2.7742928 0.9145598 -0.5915329 1.0976660 -3.4985898 12 N -2.0034297 -0.1822156 0.2844419 -0.2779163 -2.7742928 0.9145598 0.5915329 1.0976660 -3.4985898 13 N -2.0034297 0.1822156 0.2844419 0.2779163 -2.7742928 -0.9145598 0.5915329 -1.0976660 -3.4985898 14 N -2.0034297 -0.1822156 -0.2844419 -0.2779163 -2.7742928 -0.9145598 -0.5915329 -1.0976660 -3.4985898 15 N -2.0034297 0.1822156 -0.2844419 0.2779163 -2.7742928 0.9145598 -0.5915329 1.0976660 -3.4985898 16 N -2.0034297 -0.1822156 0.2844419 -0.2779163 -2.7742928 0.9145598 0.5915329 1.0976660 -3.4985898 17 N -2.0034297 0.1822156 0.2844419 0.2779163 -2.7742928 -0.9145598 0.5915329 -1.0976660 -3.4985898 18 N -2.0034297 -0.1822156 -0.2844419 -0.2779163 -2.7742928 -0.9145598 -0.5915329 -1.0976660 -3.4985898 19 N -2.9684231 -0.8727802 0.0000000 -1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 20 N -2.9684231 0.8727802 0.0000000 1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 21 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 0.0700021 0.0000000 -0.2219268 1.8024048 22 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 -0.0700021 0.0000000 0.2219268 1.8024048 23 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 0.0700021 0.0000000 -0.2219268 1.8024048 24 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 -0.0700021 0.0000000 0.2219268 1.8024048 25 Sr 2.1311734 0.3422769 0.0000000 0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 26 Sr 2.1311734 -0.3422769 0.0000000 -0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 27 Sr 2.6442259 -0.1014978 0.0000000 -0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 28 Sr 2.6442259 0.1014978 0.0000000 0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 29 Sr 2.6442259 -0.1014978 0.0000000 -0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 30 Sr 2.6442259 0.1014978 0.0000000 0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 31 Sr 2.4847170 -0.0546732 0.0967169 -0.2426989 2.1016566 0.2007351 0.2477835 0.0086462 2.3699155 32 Sr 2.4847170 0.0546732 -0.0967169 0.2426989 2.1016566 0.2007351 -0.2477835 0.0086462 2.3699155 33 Sr 2.4847170 -0.0546732 -0.0967169 -0.2426989 2.1016566 -0.2007351 -0.2477835 -0.0086462 2.3699155 34 Sr 2.4847170 0.0546732 0.0967169 0.2426989 2.1016566 -0.2007351 0.2477835 -0.0086462 2.3699155 35 Sr 2.4847170 -0.0546732 0.0967169 -0.2426989 2.1016566 0.2007351 0.2477835 0.0086462 2.3699155 36 Sr 2.4847170 0.0546732 -0.0967169 0.2426989 2.1016566 0.2007351 -0.2477835 0.0086462 2.3699155 37 Sr 2.4847170 -0.0546732 -0.0967169 -0.2426989 2.1016566 -0.2007351 -0.2477835 -0.0086462 2.3699155 38 Sr 2.4847170 0.0546732 0.0967169 0.2426989 2.1016566 -0.2007351 0.2477835 -0.0086462 2.3699155 39 Sr 2.1311734 0.3422769 0.0000000 0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 40 Sr 2.1311734 -0.3422769 0.0000000 -0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 41 Nb 2.4790268 -0.4116336 0.0000000 -0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 42 Nb 2.4790268 0.4116336 0.0000000 0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 43 Nb 2.4790268 -0.4116336 0.0000000 -0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 44 Nb 2.4790268 0.4116336 0.0000000 0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2384 Number of blocks in projector: 2384 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 336 Use standard eigh solver. Tree of FC basis block matrices: - (2384, 2331), data: False |-- (336, 332), data: True |-- (344, 338), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (624, 608), data: False |-- (624, 10), data: (624, 26) @ (26, 10) |-- (124, 114), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 234), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 0.627 Solver_block: 200 / 720 - Time: 0.564 Solver_block: 300 / 720 - Time: 0.575 Solver_block: 400 / 720 - Time: 0.576 Solver_block: 500 / 720 - Time: 0.564 Solver_block: 600 / 720 - Time: 0.572 Solver_block: 700 / 720 - Time: 0.568 Solver_block: 720 / 720 - Time: 0.201 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.326 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2384 Number of blocks in projector: 2384 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 336 Use standard eigh solver. Tree of FC basis block matrices: - (2384, 2331), data: False |-- (336, 332), data: True |-- (344, 338), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (624, 608), data: False |-- (624, 10), data: (624, 26) @ (26, 10) |-- (124, 114), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 234), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:44:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:44:51]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.419957230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.802703980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.242961330000000 Atomic positions (fractional): 1 N 0.85870692703069 0.32408095893001 0.25000000000000 14.007 2 N 0.85870692703069 0.17591904106999 0.75000000000000 14.007 3 N 0.14129307296931 0.67591904106999 0.75000000000000 14.007 4 N 0.14129307296931 0.82408095893001 0.25000000000000 14.007 5 N 0.47675580977537 0.48958413305336 0.75000000000000 14.007 6 N 0.47675580977537 0.01041586694664 0.25000000000000 14.007 7 N 0.00616413600147 0.55104413591773 0.25000000000000 14.007 8 N 0.00616413600147 0.94895586408227 0.75000000000000 14.007 9 N 0.99383586399853 0.44895586408227 0.75000000000000 14.007 10 N 0.99383586399853 0.05104413591773 0.25000000000000 14.007 11 N 0.35408955963000 0.34547418693097 0.97030659304307 14.007 12 N 0.35408955963000 0.15452581306903 0.02969340695693 14.007 13 N 0.64591044037000 0.65452581306903 0.47030659304307 14.007 14 N 0.64591044037000 0.84547418693097 0.52969340695693 14.007 15 N 0.64591044037000 0.65452581306903 0.02969340695693 14.007 16 N 0.64591044037000 0.84547418693097 0.97030659304307 14.007 17 N 0.35408955963000 0.34547418693097 0.52969340695693 14.007 18 N 0.35408955963000 0.15452581306903 0.47030659304307 14.007 19 N 0.52324419022463 0.51041586694664 0.25000000000000 14.007 20 N 0.52324419022463 0.98958413305336 0.75000000000000 14.007 21 Sr 0.04211783981385 0.25000000000000 0.50000000000000 87.620 22 Sr 0.95788216018615 0.75000000000000 0.00000000000000 87.620 23 Sr 0.95788216018615 0.75000000000000 0.50000000000000 87.620 24 Sr 0.04211783981385 0.25000000000000 0.00000000000000 87.620 25 Sr 0.49346891486997 0.73526746481695 0.75000000000000 87.620 26 Sr 0.49346891486997 0.76473253518305 0.25000000000000 87.620 27 Sr 0.81321945254497 0.91915511274003 0.25000000000000 87.620 28 Sr 0.81321945254497 0.58084488725997 0.75000000000000 87.620 29 Sr 0.18678054745503 0.08084488725997 0.75000000000000 87.620 30 Sr 0.18678054745503 0.41915511274003 0.25000000000000 87.620 31 Sr 0.29054574363657 0.57533718649610 0.99354452235590 87.620 32 Sr 0.29054574363657 0.92466281350390 0.00645547764410 87.620 33 Sr 0.70945425636343 0.42466281350390 0.49354452235590 87.620 34 Sr 0.70945425636343 0.07533718649610 0.50645547764410 87.620 35 Sr 0.70945425636343 0.42466281350390 0.00645547764410 87.620 36 Sr 0.70945425636343 0.07533718649610 0.99354452235590 87.620 37 Sr 0.29054574363657 0.57533718649610 0.50645547764410 87.620 38 Sr 0.29054574363657 0.92466281350390 0.49354452235590 87.620 39 Sr 0.50653108513003 0.26473253518305 0.25000000000000 87.620 40 Sr 0.50653108513003 0.23526746481695 0.75000000000000 87.620 41 Nb 0.72207995145244 0.59323572001600 0.25000000000000 92.906 42 Nb 0.72207995145244 0.90676427998400 0.75000000000000 92.906 43 Nb 0.27792004854756 0.40676427998400 0.75000000000000 92.906 44 Nb 0.27792004854756 0.09323572001600 0.25000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.839914459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.802703980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.242961330000000 Atomic positions (fractional): 1 N 0.42935346351534 0.32408095893001 0.25000000000000 14.007 > 1 2 N 0.92935346351534 0.32408095893001 0.25000000000000 14.007 > 1 3 N 0.42935346351534 0.17591904106999 0.75000000000000 14.007 > 3 4 N 0.92935346351534 0.17591904106999 0.75000000000000 14.007 > 3 5 N 0.07064653648466 0.67591904106999 0.75000000000000 14.007 > 5 6 N 0.57064653648466 0.67591904106999 0.75000000000000 14.007 > 5 7 N 0.07064653648466 0.82408095893001 0.25000000000000 14.007 > 7 8 N 0.57064653648466 0.82408095893001 0.25000000000000 14.007 > 7 9 N 0.23837790488769 0.48958413305336 0.75000000000000 14.007 > 9 10 N 0.73837790488769 0.48958413305336 0.75000000000000 14.007 > 9 11 N 0.23837790488769 0.01041586694664 0.25000000000000 14.007 > 11 12 N 0.73837790488769 0.01041586694664 0.25000000000000 14.007 > 11 13 N 0.00308206800073 0.55104413591773 0.25000000000000 14.007 > 13 14 N 0.50308206800073 0.55104413591773 0.25000000000000 14.007 > 13 15 N 0.00308206800073 0.94895586408227 0.75000000000000 14.007 > 15 16 N 0.50308206800073 0.94895586408227 0.75000000000000 14.007 > 15 17 N 0.49691793199927 0.44895586408227 0.75000000000000 14.007 > 17 18 N 0.99691793199927 0.44895586408227 0.75000000000000 14.007 > 17 19 N 0.49691793199927 0.05104413591773 0.25000000000000 14.007 > 19 20 N 0.99691793199927 0.05104413591773 0.25000000000000 14.007 > 19 21 N 0.17704477981500 0.34547418693097 0.97030659304307 14.007 > 21 22 N 0.67704477981500 0.34547418693097 0.97030659304307 14.007 > 21 23 N 0.17704477981500 0.15452581306903 0.02969340695693 14.007 > 23 24 N 0.67704477981500 0.15452581306903 0.02969340695693 14.007 > 23 25 N 0.32295522018500 0.65452581306903 0.47030659304307 14.007 > 25 26 N 0.82295522018500 0.65452581306903 0.47030659304307 14.007 > 25 27 N 0.32295522018500 0.84547418693097 0.52969340695693 14.007 > 27 28 N 0.82295522018500 0.84547418693097 0.52969340695693 14.007 > 27 29 N 0.32295522018500 0.65452581306903 0.02969340695693 14.007 > 29 30 N 0.82295522018500 0.65452581306903 0.02969340695693 14.007 > 29 31 N 0.32295522018500 0.84547418693097 0.97030659304307 14.007 > 31 32 N 0.82295522018500 0.84547418693097 0.97030659304307 14.007 > 31 33 N 0.17704477981500 0.34547418693097 0.52969340695693 14.007 > 33 34 N 0.67704477981500 0.34547418693097 0.52969340695693 14.007 > 33 35 N 0.17704477981500 0.15452581306903 0.47030659304307 14.007 > 35 36 N 0.67704477981500 0.15452581306903 0.47030659304307 14.007 > 35 37 N 0.26162209511232 0.51041586694664 0.25000000000000 14.007 > 37 38 N 0.76162209511232 0.51041586694664 0.25000000000000 14.007 > 37 39 N 0.26162209511232 0.98958413305336 0.75000000000000 14.007 > 39 40 N 0.76162209511232 0.98958413305336 0.75000000000000 14.007 > 39 41 Sr 0.02105891990692 0.25000000000000 0.50000000000000 87.620 > 41 42 Sr 0.52105891990692 0.25000000000000 0.50000000000000 87.620 > 41 43 Sr 0.47894108009308 0.75000000000000 0.00000000000000 87.620 > 43 44 Sr 0.97894108009308 0.75000000000000 0.00000000000000 87.620 > 43 45 Sr 0.47894108009308 0.75000000000000 0.50000000000000 87.620 > 45 46 Sr 0.97894108009308 0.75000000000000 0.50000000000000 87.620 > 45 47 Sr 0.02105891990692 0.25000000000000 0.00000000000000 87.620 > 47 48 Sr 0.52105891990692 0.25000000000000 0.00000000000000 87.620 > 47 49 Sr 0.24673445743498 0.73526746481695 0.75000000000000 87.620 > 49 50 Sr 0.74673445743498 0.73526746481695 0.75000000000000 87.620 > 49 51 Sr 0.24673445743498 0.76473253518305 0.25000000000000 87.620 > 51 52 Sr 0.74673445743498 0.76473253518305 0.25000000000000 87.620 > 51 53 Sr 0.40660972627248 0.91915511274003 0.25000000000000 87.620 > 53 54 Sr 0.90660972627248 0.91915511274003 0.25000000000000 87.620 > 53 55 Sr 0.40660972627248 0.58084488725997 0.75000000000000 87.620 > 55 56 Sr 0.90660972627248 0.58084488725997 0.75000000000000 87.620 > 55 57 Sr 0.09339027372752 0.08084488725997 0.75000000000000 87.620 > 57 58 Sr 0.59339027372752 0.08084488725997 0.75000000000000 87.620 > 57 59 Sr 0.09339027372752 0.41915511274003 0.25000000000000 87.620 > 59 60 Sr 0.59339027372752 0.41915511274003 0.25000000000000 87.620 > 59 61 Sr 0.14527287181829 0.57533718649610 0.99354452235590 87.620 > 61 62 Sr 0.64527287181829 0.57533718649610 0.99354452235590 87.620 > 61 63 Sr 0.14527287181829 0.92466281350390 0.00645547764410 87.620 > 63 64 Sr 0.64527287181829 0.92466281350390 0.00645547764410 87.620 > 63 65 Sr 0.35472712818171 0.42466281350390 0.49354452235590 87.620 > 65 66 Sr 0.85472712818171 0.42466281350390 0.49354452235590 87.620 > 65 67 Sr 0.35472712818171 0.07533718649610 0.50645547764410 87.620 > 67 68 Sr 0.85472712818171 0.07533718649610 0.50645547764410 87.620 > 67 69 Sr 0.35472712818171 0.42466281350390 0.00645547764410 87.620 > 69 70 Sr 0.85472712818171 0.42466281350390 0.00645547764410 87.620 > 69 71 Sr 0.35472712818171 0.07533718649610 0.99354452235590 87.620 > 71 72 Sr 0.85472712818171 0.07533718649610 0.99354452235590 87.620 > 71 73 Sr 0.14527287181829 0.57533718649610 0.50645547764410 87.620 > 73 74 Sr 0.64527287181829 0.57533718649610 0.50645547764410 87.620 > 73 75 Sr 0.14527287181829 0.92466281350390 0.49354452235590 87.620 > 75 76 Sr 0.64527287181829 0.92466281350390 0.49354452235590 87.620 > 75 77 Sr 0.25326554256502 0.26473253518305 0.25000000000000 87.620 > 77 78 Sr 0.75326554256502 0.26473253518305 0.25000000000000 87.620 > 77 79 Sr 0.25326554256502 0.23526746481695 0.75000000000000 87.620 > 79 80 Sr 0.75326554256502 0.23526746481695 0.75000000000000 87.620 > 79 81 Nb 0.36103997572622 0.59323572001600 0.25000000000000 92.906 > 81 82 Nb 0.86103997572622 0.59323572001600 0.25000000000000 92.906 > 81 83 Nb 0.36103997572622 0.90676427998400 0.75000000000000 92.906 > 83 84 Nb 0.86103997572622 0.90676427998400 0.75000000000000 92.906 > 83 85 Nb 0.13896002427378 0.40676427998400 0.75000000000000 92.906 > 85 86 Nb 0.63896002427378 0.40676427998400 0.75000000000000 92.906 > 85 87 Nb 0.13896002427378 0.09323572001600 0.25000000000000 92.906 > 87 88 Nb 0.63896002427378 0.09323572001600 0.25000000000000 92.906 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2069710 0.0000000 0.0000000 0.0000000 6.4757169 0.0000000 0.0000000 0.0000000 6.2792242 -------------------------- Born effective charges -------------------------- 1 N -3.0092046 0.0510551 0.0000000 0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 2 N -3.0092046 -0.0510551 0.0000000 -0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 3 N -3.0092046 0.0510551 0.0000000 0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 4 N -3.0092046 -0.0510551 0.0000000 -0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 5 N -2.9684231 -0.8727802 0.0000000 -1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 6 N -2.9684231 0.8727802 0.0000000 1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 7 N -4.1776657 0.9606569 0.0000000 0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 8 N -4.1776657 -0.9606569 0.0000000 -0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 9 N -4.1776657 0.9606569 0.0000000 0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 10 N -4.1776657 -0.9606569 0.0000000 -0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 11 N -2.0034297 0.1822156 -0.2844419 0.2779163 -2.7742928 0.9145598 -0.5915329 1.0976660 -3.4985898 12 N -2.0034297 -0.1822156 0.2844419 -0.2779163 -2.7742928 0.9145598 0.5915329 1.0976660 -3.4985898 13 N -2.0034297 0.1822156 0.2844419 0.2779163 -2.7742928 -0.9145598 0.5915329 -1.0976660 -3.4985898 14 N -2.0034297 -0.1822156 -0.2844419 -0.2779163 -2.7742928 -0.9145598 -0.5915329 -1.0976660 -3.4985898 15 N -2.0034297 0.1822156 -0.2844419 0.2779163 -2.7742928 0.9145598 -0.5915329 1.0976660 -3.4985898 16 N -2.0034297 -0.1822156 0.2844419 -0.2779163 -2.7742928 0.9145598 0.5915329 1.0976660 -3.4985898 17 N -2.0034297 0.1822156 0.2844419 0.2779163 -2.7742928 -0.9145598 0.5915329 -1.0976660 -3.4985898 18 N -2.0034297 -0.1822156 -0.2844419 -0.2779163 -2.7742928 -0.9145598 -0.5915329 -1.0976660 -3.4985898 19 N -2.9684231 -0.8727802 0.0000000 -1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 20 N -2.9684231 0.8727802 0.0000000 1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 21 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 0.0700021 0.0000000 -0.2219268 1.8024048 22 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 -0.0700021 0.0000000 0.2219268 1.8024048 23 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 0.0700021 0.0000000 -0.2219268 1.8024048 24 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 -0.0700021 0.0000000 0.2219268 1.8024048 25 Sr 2.1311734 0.3422769 0.0000000 0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 26 Sr 2.1311734 -0.3422769 0.0000000 -0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 27 Sr 2.6442259 -0.1014978 0.0000000 -0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 28 Sr 2.6442259 0.1014978 0.0000000 0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 29 Sr 2.6442259 -0.1014978 0.0000000 -0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 30 Sr 2.6442259 0.1014978 0.0000000 0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 31 Sr 2.4847170 -0.0546732 0.0967169 -0.2426989 2.1016566 0.2007351 0.2477835 0.0086462 2.3699155 32 Sr 2.4847170 0.0546732 -0.0967169 0.2426989 2.1016566 0.2007351 -0.2477835 0.0086462 2.3699155 33 Sr 2.4847170 -0.0546732 -0.0967169 -0.2426989 2.1016566 -0.2007351 -0.2477835 -0.0086462 2.3699155 34 Sr 2.4847170 0.0546732 0.0967169 0.2426989 2.1016566 -0.2007351 0.2477835 -0.0086462 2.3699155 35 Sr 2.4847170 -0.0546732 0.0967169 -0.2426989 2.1016566 0.2007351 0.2477835 0.0086462 2.3699155 36 Sr 2.4847170 0.0546732 -0.0967169 0.2426989 2.1016566 0.2007351 -0.2477835 0.0086462 2.3699155 37 Sr 2.4847170 -0.0546732 -0.0967169 -0.2426989 2.1016566 -0.2007351 -0.2477835 -0.0086462 2.3699155 38 Sr 2.4847170 0.0546732 0.0967169 0.2426989 2.1016566 -0.2007351 0.2477835 -0.0086462 2.3699155 39 Sr 2.1311734 0.3422769 0.0000000 0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 40 Sr 2.1311734 -0.3422769 0.0000000 -0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 41 Nb 2.4790268 -0.4116336 0.0000000 -0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 42 Nb 2.4790268 0.4116336 0.0000000 0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 43 Nb 2.4790268 -0.4116336 0.0000000 -0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 44 Nb 2.4790268 0.4116336 0.0000000 0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, 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[ 21, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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: 0.00000001 (zyz) 0.00000001 (zyz) 0.00000001 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:45:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:21]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.419957230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.802703980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.242961330000000 Atomic positions (fractional): 1 N 0.85870692703069 0.32408095893001 0.25000000000000 14.007 2 N 0.85870692703069 0.17591904106999 0.75000000000000 14.007 3 N 0.14129307296931 0.67591904106999 0.75000000000000 14.007 4 N 0.14129307296931 0.82408095893001 0.25000000000000 14.007 5 N 0.47675580977537 0.48958413305336 0.75000000000000 14.007 6 N 0.47675580977537 0.01041586694664 0.25000000000000 14.007 7 N 0.00616413600147 0.55104413591773 0.25000000000000 14.007 8 N 0.00616413600147 0.94895586408227 0.75000000000000 14.007 9 N 0.99383586399853 0.44895586408227 0.75000000000000 14.007 10 N 0.99383586399853 0.05104413591773 0.25000000000000 14.007 11 N 0.35408955963000 0.34547418693097 0.97030659304307 14.007 12 N 0.35408955963000 0.15452581306903 0.02969340695693 14.007 13 N 0.64591044037000 0.65452581306903 0.47030659304307 14.007 14 N 0.64591044037000 0.84547418693097 0.52969340695693 14.007 15 N 0.64591044037000 0.65452581306903 0.02969340695693 14.007 16 N 0.64591044037000 0.84547418693097 0.97030659304307 14.007 17 N 0.35408955963000 0.34547418693097 0.52969340695693 14.007 18 N 0.35408955963000 0.15452581306903 0.47030659304307 14.007 19 N 0.52324419022463 0.51041586694664 0.25000000000000 14.007 20 N 0.52324419022463 0.98958413305336 0.75000000000000 14.007 21 Sr 0.04211783981385 0.25000000000000 0.50000000000000 87.620 22 Sr 0.95788216018615 0.75000000000000 0.00000000000000 87.620 23 Sr 0.95788216018615 0.75000000000000 0.50000000000000 87.620 24 Sr 0.04211783981385 0.25000000000000 0.00000000000000 87.620 25 Sr 0.49346891486997 0.73526746481695 0.75000000000000 87.620 26 Sr 0.49346891486997 0.76473253518305 0.25000000000000 87.620 27 Sr 0.81321945254497 0.91915511274003 0.25000000000000 87.620 28 Sr 0.81321945254497 0.58084488725997 0.75000000000000 87.620 29 Sr 0.18678054745503 0.08084488725997 0.75000000000000 87.620 30 Sr 0.18678054745503 0.41915511274003 0.25000000000000 87.620 31 Sr 0.29054574363657 0.57533718649610 0.99354452235590 87.620 32 Sr 0.29054574363657 0.92466281350390 0.00645547764410 87.620 33 Sr 0.70945425636343 0.42466281350390 0.49354452235590 87.620 34 Sr 0.70945425636343 0.07533718649610 0.50645547764410 87.620 35 Sr 0.70945425636343 0.42466281350390 0.00645547764410 87.620 36 Sr 0.70945425636343 0.07533718649610 0.99354452235590 87.620 37 Sr 0.29054574363657 0.57533718649610 0.50645547764410 87.620 38 Sr 0.29054574363657 0.92466281350390 0.49354452235590 87.620 39 Sr 0.50653108513003 0.26473253518305 0.25000000000000 87.620 40 Sr 0.50653108513003 0.23526746481695 0.75000000000000 87.620 41 Nb 0.72207995145244 0.59323572001600 0.25000000000000 92.906 42 Nb 0.72207995145244 0.90676427998400 0.75000000000000 92.906 43 Nb 0.27792004854756 0.40676427998400 0.75000000000000 92.906 44 Nb 0.27792004854756 0.09323572001600 0.25000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.839914459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.802703980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.242961330000000 Atomic positions (fractional): 1 N 0.42935346351534 0.32408095893001 0.25000000000000 14.007 > 1 2 N 0.92935346351534 0.32408095893001 0.25000000000000 14.007 > 1 3 N 0.42935346351534 0.17591904106999 0.75000000000000 14.007 > 3 4 N 0.92935346351534 0.17591904106999 0.75000000000000 14.007 > 3 5 N 0.07064653648466 0.67591904106999 0.75000000000000 14.007 > 5 6 N 0.57064653648466 0.67591904106999 0.75000000000000 14.007 > 5 7 N 0.07064653648466 0.82408095893001 0.25000000000000 14.007 > 7 8 N 0.57064653648466 0.82408095893001 0.25000000000000 14.007 > 7 9 N 0.23837790488769 0.48958413305336 0.75000000000000 14.007 > 9 10 N 0.73837790488769 0.48958413305336 0.75000000000000 14.007 > 9 11 N 0.23837790488769 0.01041586694664 0.25000000000000 14.007 > 11 12 N 0.73837790488769 0.01041586694664 0.25000000000000 14.007 > 11 13 N 0.00308206800073 0.55104413591773 0.25000000000000 14.007 > 13 14 N 0.50308206800073 0.55104413591773 0.25000000000000 14.007 > 13 15 N 0.00308206800073 0.94895586408227 0.75000000000000 14.007 > 15 16 N 0.50308206800073 0.94895586408227 0.75000000000000 14.007 > 15 17 N 0.49691793199927 0.44895586408227 0.75000000000000 14.007 > 17 18 N 0.99691793199927 0.44895586408227 0.75000000000000 14.007 > 17 19 N 0.49691793199927 0.05104413591773 0.25000000000000 14.007 > 19 20 N 0.99691793199927 0.05104413591773 0.25000000000000 14.007 > 19 21 N 0.17704477981500 0.34547418693097 0.97030659304307 14.007 > 21 22 N 0.67704477981500 0.34547418693097 0.97030659304307 14.007 > 21 23 N 0.17704477981500 0.15452581306903 0.02969340695693 14.007 > 23 24 N 0.67704477981500 0.15452581306903 0.02969340695693 14.007 > 23 25 N 0.32295522018500 0.65452581306903 0.47030659304307 14.007 > 25 26 N 0.82295522018500 0.65452581306903 0.47030659304307 14.007 > 25 27 N 0.32295522018500 0.84547418693097 0.52969340695693 14.007 > 27 28 N 0.82295522018500 0.84547418693097 0.52969340695693 14.007 > 27 29 N 0.32295522018500 0.65452581306903 0.02969340695693 14.007 > 29 30 N 0.82295522018500 0.65452581306903 0.02969340695693 14.007 > 29 31 N 0.32295522018500 0.84547418693097 0.97030659304307 14.007 > 31 32 N 0.82295522018500 0.84547418693097 0.97030659304307 14.007 > 31 33 N 0.17704477981500 0.34547418693097 0.52969340695693 14.007 > 33 34 N 0.67704477981500 0.34547418693097 0.52969340695693 14.007 > 33 35 N 0.17704477981500 0.15452581306903 0.47030659304307 14.007 > 35 36 N 0.67704477981500 0.15452581306903 0.47030659304307 14.007 > 35 37 N 0.26162209511232 0.51041586694664 0.25000000000000 14.007 > 37 38 N 0.76162209511232 0.51041586694664 0.25000000000000 14.007 > 37 39 N 0.26162209511232 0.98958413305336 0.75000000000000 14.007 > 39 40 N 0.76162209511232 0.98958413305336 0.75000000000000 14.007 > 39 41 Sr 0.02105891990692 0.25000000000000 0.50000000000000 87.620 > 41 42 Sr 0.52105891990692 0.25000000000000 0.50000000000000 87.620 > 41 43 Sr 0.47894108009308 0.75000000000000 0.00000000000000 87.620 > 43 44 Sr 0.97894108009308 0.75000000000000 0.00000000000000 87.620 > 43 45 Sr 0.47894108009308 0.75000000000000 0.50000000000000 87.620 > 45 46 Sr 0.97894108009308 0.75000000000000 0.50000000000000 87.620 > 45 47 Sr 0.02105891990692 0.25000000000000 0.00000000000000 87.620 > 47 48 Sr 0.52105891990692 0.25000000000000 0.00000000000000 87.620 > 47 49 Sr 0.24673445743498 0.73526746481695 0.75000000000000 87.620 > 49 50 Sr 0.74673445743498 0.73526746481695 0.75000000000000 87.620 > 49 51 Sr 0.24673445743498 0.76473253518305 0.25000000000000 87.620 > 51 52 Sr 0.74673445743498 0.76473253518305 0.25000000000000 87.620 > 51 53 Sr 0.40660972627248 0.91915511274003 0.25000000000000 87.620 > 53 54 Sr 0.90660972627248 0.91915511274003 0.25000000000000 87.620 > 53 55 Sr 0.40660972627248 0.58084488725997 0.75000000000000 87.620 > 55 56 Sr 0.90660972627248 0.58084488725997 0.75000000000000 87.620 > 55 57 Sr 0.09339027372752 0.08084488725997 0.75000000000000 87.620 > 57 58 Sr 0.59339027372752 0.08084488725997 0.75000000000000 87.620 > 57 59 Sr 0.09339027372752 0.41915511274003 0.25000000000000 87.620 > 59 60 Sr 0.59339027372752 0.41915511274003 0.25000000000000 87.620 > 59 61 Sr 0.14527287181829 0.57533718649610 0.99354452235590 87.620 > 61 62 Sr 0.64527287181829 0.57533718649610 0.99354452235590 87.620 > 61 63 Sr 0.14527287181829 0.92466281350390 0.00645547764410 87.620 > 63 64 Sr 0.64527287181829 0.92466281350390 0.00645547764410 87.620 > 63 65 Sr 0.35472712818171 0.42466281350390 0.49354452235590 87.620 > 65 66 Sr 0.85472712818171 0.42466281350390 0.49354452235590 87.620 > 65 67 Sr 0.35472712818171 0.07533718649610 0.50645547764410 87.620 > 67 68 Sr 0.85472712818171 0.07533718649610 0.50645547764410 87.620 > 67 69 Sr 0.35472712818171 0.42466281350390 0.00645547764410 87.620 > 69 70 Sr 0.85472712818171 0.42466281350390 0.00645547764410 87.620 > 69 71 Sr 0.35472712818171 0.07533718649610 0.99354452235590 87.620 > 71 72 Sr 0.85472712818171 0.07533718649610 0.99354452235590 87.620 > 71 73 Sr 0.14527287181829 0.57533718649610 0.50645547764410 87.620 > 73 74 Sr 0.64527287181829 0.57533718649610 0.50645547764410 87.620 > 73 75 Sr 0.14527287181829 0.92466281350390 0.49354452235590 87.620 > 75 76 Sr 0.64527287181829 0.92466281350390 0.49354452235590 87.620 > 75 77 Sr 0.25326554256502 0.26473253518305 0.25000000000000 87.620 > 77 78 Sr 0.75326554256502 0.26473253518305 0.25000000000000 87.620 > 77 79 Sr 0.25326554256502 0.23526746481695 0.75000000000000 87.620 > 79 80 Sr 0.75326554256502 0.23526746481695 0.75000000000000 87.620 > 79 81 Nb 0.36103997572622 0.59323572001600 0.25000000000000 92.906 > 81 82 Nb 0.86103997572622 0.59323572001600 0.25000000000000 92.906 > 81 83 Nb 0.36103997572622 0.90676427998400 0.75000000000000 92.906 > 83 84 Nb 0.86103997572622 0.90676427998400 0.75000000000000 92.906 > 83 85 Nb 0.13896002427378 0.40676427998400 0.75000000000000 92.906 > 85 86 Nb 0.63896002427378 0.40676427998400 0.75000000000000 92.906 > 85 87 Nb 0.13896002427378 0.09323572001600 0.25000000000000 92.906 > 87 88 Nb 0.63896002427378 0.09323572001600 0.25000000000000 92.906 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2069710 0.0000000 0.0000000 0.0000000 6.4757169 0.0000000 0.0000000 0.0000000 6.2792242 -------------------------- Born effective charges -------------------------- 1 N -3.0092046 0.0510551 0.0000000 0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 2 N -3.0092046 -0.0510551 0.0000000 -0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 3 N -3.0092046 0.0510551 0.0000000 0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 4 N -3.0092046 -0.0510551 0.0000000 -0.0148024 -3.2395680 0.0000000 0.0000000 0.0000000 -3.0519161 5 N -2.9684231 -0.8727802 0.0000000 -1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 6 N -2.9684231 0.8727802 0.0000000 1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 7 N -4.1776657 0.9606569 0.0000000 0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 8 N -4.1776657 -0.9606569 0.0000000 -0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 9 N -4.1776657 0.9606569 0.0000000 0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 10 N -4.1776657 -0.9606569 0.0000000 -0.8597178 -2.2510716 0.0000000 0.0000000 0.0000000 -1.9302684 11 N -2.0034297 0.1822156 -0.2844419 0.2779163 -2.7742928 0.9145598 -0.5915329 1.0976660 -3.4985898 12 N -2.0034297 -0.1822156 0.2844419 -0.2779163 -2.7742928 0.9145598 0.5915329 1.0976660 -3.4985898 13 N -2.0034297 0.1822156 0.2844419 0.2779163 -2.7742928 -0.9145598 0.5915329 -1.0976660 -3.4985898 14 N -2.0034297 -0.1822156 -0.2844419 -0.2779163 -2.7742928 -0.9145598 -0.5915329 -1.0976660 -3.4985898 15 N -2.0034297 0.1822156 -0.2844419 0.2779163 -2.7742928 0.9145598 -0.5915329 1.0976660 -3.4985898 16 N -2.0034297 -0.1822156 0.2844419 -0.2779163 -2.7742928 0.9145598 0.5915329 1.0976660 -3.4985898 17 N -2.0034297 0.1822156 0.2844419 0.2779163 -2.7742928 -0.9145598 0.5915329 -1.0976660 -3.4985898 18 N -2.0034297 -0.1822156 -0.2844419 -0.2779163 -2.7742928 -0.9145598 -0.5915329 -1.0976660 -3.4985898 19 N -2.9684231 -0.8727802 0.0000000 -1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 20 N -2.9684231 0.8727802 0.0000000 1.1333827 -3.2099025 0.0000000 0.0000000 0.0000000 -2.0799077 21 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 0.0700021 0.0000000 -0.2219268 1.8024048 22 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 -0.0700021 0.0000000 0.2219268 1.8024048 23 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 0.0700021 0.0000000 -0.2219268 1.8024048 24 Sr 1.9382925 0.0000000 0.0000000 0.0000000 2.5360885 -0.0700021 0.0000000 0.2219268 1.8024048 25 Sr 2.1311734 0.3422769 0.0000000 0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 26 Sr 2.1311734 -0.3422769 0.0000000 -0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 27 Sr 2.6442259 -0.1014978 0.0000000 -0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 28 Sr 2.6442259 0.1014978 0.0000000 0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 29 Sr 2.6442259 -0.1014978 0.0000000 -0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 30 Sr 2.6442259 0.1014978 0.0000000 0.4713825 2.6612979 0.0000000 0.0000000 0.0000000 2.6265047 31 Sr 2.4847170 -0.0546732 0.0967169 -0.2426989 2.1016566 0.2007351 0.2477835 0.0086462 2.3699155 32 Sr 2.4847170 0.0546732 -0.0967169 0.2426989 2.1016566 0.2007351 -0.2477835 0.0086462 2.3699155 33 Sr 2.4847170 -0.0546732 -0.0967169 -0.2426989 2.1016566 -0.2007351 -0.2477835 -0.0086462 2.3699155 34 Sr 2.4847170 0.0546732 0.0967169 0.2426989 2.1016566 -0.2007351 0.2477835 -0.0086462 2.3699155 35 Sr 2.4847170 -0.0546732 0.0967169 -0.2426989 2.1016566 0.2007351 0.2477835 0.0086462 2.3699155 36 Sr 2.4847170 0.0546732 -0.0967169 0.2426989 2.1016566 0.2007351 -0.2477835 0.0086462 2.3699155 37 Sr 2.4847170 -0.0546732 -0.0967169 -0.2426989 2.1016566 -0.2007351 -0.2477835 -0.0086462 2.3699155 38 Sr 2.4847170 0.0546732 0.0967169 0.2426989 2.1016566 -0.2007351 0.2477835 -0.0086462 2.3699155 39 Sr 2.1311734 0.3422769 0.0000000 0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 40 Sr 2.1311734 -0.3422769 0.0000000 -0.1109929 2.5892598 0.0000000 0.0000000 0.0000000 2.5277711 41 Nb 2.4790268 -0.4116336 0.0000000 -0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 42 Nb 2.4790268 0.4116336 0.0000000 0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 43 Nb 2.4790268 -0.4116336 0.0000000 -0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 44 Nb 2.4790268 0.4116336 0.0000000 0.2069429 2.2591682 0.0000000 0.0000000 0.0000000 2.3627603 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zyz) 0.00000001 (zyz) 0.00000001 (zzy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 3 7 ] 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: 0.44, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.461 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 6.132 ( 0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.523 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 6.765 ( 0.000 0.000 0.000) 0.000 6.868 ( 0.000 0.000 0.000) 0.000 7.271 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.481 ( 0.000 0.000 0.000) 0.000 7.655 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 8.139 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.630 ( 0.000 0.000 0.000) 0.000 9.112 ( 0.000 0.000 0.000) 0.000 9.199 ( 0.000 0.000 0.000) 0.000 9.277 ( 0.000 0.000 0.000) 0.000 9.282 ( 0.000 0.000 0.000) 0.000 9.366 ( 0.000 0.000 0.000) 0.000 9.510 ( 0.000 0.000 0.000) 0.000 9.527 ( 0.000 0.000 0.000) 0.000 9.614 ( 0.000 0.000 0.000) 0.000 9.705 ( 0.000 0.000 0.000) 0.000 9.808 ( 0.000 0.000 0.000) 0.000 9.821 ( 0.000 0.000 0.000) 0.000 9.951 ( 0.000 0.000 0.000) 0.000 9.961 ( 0.000 0.000 0.000) 0.000 10.607 ( 0.000 0.000 0.000) 0.000 10.619 ( 0.000 0.000 0.000) 0.000 10.651 ( 0.000 0.000 0.000) 0.000 10.652 ( 0.000 0.000 0.000) 0.000 10.944 ( 0.000 0.000 0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 11.284 ( 0.000 0.000 0.000) 0.000 11.333 ( 0.000 0.000 0.000) 0.000 11.482 ( 0.000 0.000 0.000) 0.000 11.563 ( 0.000 0.000 0.000) 0.000 11.586 ( 0.000 0.000 0.000) 0.000 12.027 ( 0.000 0.000 0.000) 0.000 12.170 ( 0.000 0.000 0.000) 0.000 12.241 ( 0.000 0.000 0.000) 0.000 12.466 ( 0.000 0.000 0.000) 0.000 12.561 ( 0.000 0.000 0.000) 0.000 12.831 ( 0.000 0.000 0.000) 0.000 13.001 ( 0.000 0.000 0.000) 0.000 17.346 ( 0.000 0.000 0.000) 0.000 17.371 ( 0.000 0.000 0.000) 0.000 18.033 ( 0.000 0.000 0.000) 0.000 18.061 ( 0.000 0.000 0.000) 0.000 18.601 ( 0.000 0.000 0.000) 0.000 18.629 ( 0.000 0.000 0.000) 0.000 18.641 ( 0.000 0.000 0.000) 0.000 18.774 ( 0.000 0.000 0.000) 0.000 18.982 ( 0.000 0.000 0.000) 0.000 19.216 ( 0.000 0.000 0.000) 0.000 19.434 ( 0.000 0.000 0.000) 0.000 20.482 ( 0.000 0.000 0.000) 0.000 22.819 ( 0.000 0.000 0.000) 0.000 22.851 ( 0.000 0.000 0.000) 0.000 22.950 ( 0.000 0.000 0.000) 0.000 23.014 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 22.268 0.000 0.000) 22.268 0.536 ( 26.265 0.000 0.000) 26.265 0.970 ( 47.331 0.000 0.000) 47.331 1.384 ( 35.179 0.000 0.000) 35.179 1.572 ( 8.181 0.000 0.000) 8.181 1.607 ( 18.593 0.000 0.000) 18.593 1.644 ( 5.074 0.000 0.000) 5.074 1.859 ( 22.986 0.000 0.000) 22.986 2.103 ( -1.568 0.000 0.000) 1.568 2.139 ( 0.599 0.000 0.000) 0.599 2.489 ( -6.755 0.000 0.000) 6.755 2.532 ( -2.732 0.000 0.000) 2.732 2.570 ( -2.010 0.000 0.000) 2.010 2.662 ( -6.155 0.000 0.000) 6.155 2.815 ( 1.042 0.000 0.000) 1.042 2.845 ( 2.914 0.000 0.000) 2.914 2.884 ( -2.560 0.000 0.000) 2.560 2.892 ( -7.642 0.000 0.000) 7.642 2.959 ( -4.192 0.000 0.000) 4.192 2.988 ( -1.975 0.000 0.000) 1.975 3.010 ( 2.108 0.000 0.000) 2.108 3.094 ( 11.872 0.000 0.000) 11.872 3.097 ( -3.148 0.000 0.000) 3.148 3.151 ( 12.142 0.000 0.000) 12.142 3.196 ( 0.041 0.000 0.000) 0.041 3.315 ( -8.329 0.000 0.000) 8.329 3.320 ( -4.231 0.000 0.000) 4.231 3.347 ( -6.567 0.000 0.000) 6.567 3.506 ( -4.706 0.000 0.000) 4.706 3.582 ( -1.138 0.000 0.000) 1.138 3.602 ( -1.489 0.000 0.000) 1.489 3.637 ( 5.463 0.000 0.000) 5.463 3.714 ( -5.216 0.000 0.000) 5.216 3.786 ( -2.929 0.000 0.000) 2.929 3.859 ( -7.469 0.000 0.000) 7.469 3.922 ( -2.530 0.000 0.000) 2.530 3.939 ( -1.301 0.000 0.000) 1.301 3.959 ( -6.769 0.000 0.000) 6.769 4.057 ( 3.373 0.000 0.000) 3.373 4.095 ( -1.101 0.000 0.000) 1.101 4.168 ( -10.287 0.000 0.000) 10.287 4.175 ( -3.040 0.000 0.000) 3.040 4.212 ( 5.317 0.000 0.000) 5.317 4.228 ( -4.976 0.000 0.000) 4.976 4.333 ( 3.029 0.000 0.000) 3.029 4.444 ( 0.033 0.000 0.000) 0.033 4.482 ( 3.905 0.000 0.000) 3.905 4.499 ( 0.058 0.000 0.000) 0.058 4.504 ( -3.265 0.000 0.000) 3.265 4.716 ( 7.124 0.000 0.000) 7.124 4.828 ( -12.718 0.000 0.000) 12.718 4.886 ( 7.508 0.000 0.000) 7.508 4.896 ( -3.978 0.000 0.000) 3.978 4.985 ( 1.486 0.000 0.000) 1.486 5.033 ( 4.627 0.000 0.000) 4.627 5.151 ( -2.718 0.000 0.000) 2.718 5.214 ( -4.140 0.000 0.000) 4.140 5.217 ( 1.151 0.000 0.000) 1.151 5.387 ( 7.950 0.000 0.000) 7.950 5.430 ( 1.177 0.000 0.000) 1.177 5.442 ( -1.662 0.000 0.000) 1.662 5.469 ( -0.277 0.000 0.000) 0.277 5.501 ( -4.532 0.000 0.000) 4.532 5.672 ( -2.352 0.000 0.000) 2.352 5.697 ( 0.653 0.000 0.000) 0.653 5.842 ( -6.337 0.000 0.000) 6.337 5.873 ( 3.482 0.000 0.000) 3.482 5.896 ( -7.001 0.000 0.000) 7.001 5.997 ( 2.641 0.000 0.000) 2.641 6.093 ( -3.625 0.000 0.000) 3.625 6.426 ( 0.704 0.000 0.000) 0.704 6.530 ( 0.730 0.000 0.000) 0.730 6.690 ( 0.230 0.000 0.000) 0.230 6.778 ( -4.532 0.000 0.000) 4.532 6.785 ( 2.349 0.000 0.000) 2.349 6.858 ( -3.765 0.000 0.000) 3.765 7.273 ( 0.239 0.000 0.000) 0.239 7.394 ( 5.955 0.000 0.000) 5.955 7.522 ( 3.712 0.000 0.000) 3.712 7.617 ( -4.787 0.000 0.000) 4.787 7.635 ( -1.941 0.000 0.000) 1.941 7.720 ( -1.550 0.000 0.000) 1.550 8.131 ( -0.329 0.000 0.000) 0.329 8.291 ( -1.063 0.000 0.000) 1.063 8.633 ( 0.428 0.000 0.000) 0.428 8.978 ( -9.607 0.000 0.000) 9.607 9.112 ( -8.691 0.000 0.000) 8.691 9.290 ( 3.519 0.000 0.000) 3.519 9.328 ( -3.353 0.000 0.000) 3.353 9.341 ( 0.349 0.000 0.000) 0.349 9.415 ( -8.615 0.000 0.000) 8.615 9.605 ( 7.598 0.000 0.000) 7.598 9.617 ( -0.604 0.000 0.000) 0.604 9.660 ( -4.152 0.000 0.000) 4.152 9.886 ( -6.385 0.000 0.000) 6.385 9.987 ( 14.140 0.000 0.000) 14.140 10.054 ( 19.901 0.000 0.000) 19.901 10.393 ( -14.237 0.000 0.000) 14.237 10.539 ( -3.312 0.000 0.000) 3.312 10.659 ( 0.864 0.000 0.000) 0.864 10.760 ( 4.291 0.000 0.000) 4.291 10.814 ( 5.881 0.000 0.000) 5.881 11.016 ( 0.448 0.000 0.000) 0.448 11.245 ( -3.558 0.000 0.000) 3.558 11.283 ( 13.167 0.000 0.000) 13.167 11.359 ( -5.011 0.000 0.000) 5.011 11.467 ( 4.521 0.000 0.000) 4.521 11.555 ( -2.175 0.000 0.000) 2.175 11.793 ( 0.696 0.000 0.000) 0.696 11.965 ( -3.293 0.000 0.000) 3.293 12.076 ( -7.817 0.000 0.000) 7.817 12.453 ( -0.827 0.000 0.000) 0.827 12.457 ( -0.882 0.000 0.000) 0.882 12.622 ( 5.712 0.000 0.000) 5.712 12.739 ( -9.635 0.000 0.000) 9.635 13.066 ( -10.671 0.000 0.000) 10.671 17.349 ( 0.299 0.000 0.000) 0.299 17.376 ( 0.483 0.000 0.000) 0.483 18.030 ( -0.337 0.000 0.000) 0.337 18.056 ( -0.434 0.000 0.000) 0.434 18.333 ( -12.974 0.000 0.000) 12.974 18.704 ( -5.113 0.000 0.000) 5.113 18.805 ( 14.782 0.000 0.000) 14.782 19.042 ( 17.147 0.000 0.000) 17.147 19.388 ( -3.495 0.000 0.000) 3.495 19.662 ( 29.842 0.000 0.000) 29.842 20.339 ( -12.180 0.000 0.000) 12.180 20.784 ( 2.251 0.000 0.000) 2.251 22.824 ( 0.407 0.000 0.000) 0.407 22.848 ( -0.248 0.000 0.000) 0.248 22.934 ( -1.583 0.000 0.000) 1.583 22.970 ( -4.342 0.000 0.000) 4.342 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 22.279 0.000 0.000) 22.279 0.986 ( 18.641 0.000 0.000) 18.641 1.752 ( 8.610 0.000 0.000) 8.610 1.776 ( 8.082 0.000 0.000) 8.082 1.783 ( 34.420 0.000 0.000) 34.420 1.960 ( 14.337 0.000 0.000) 14.337 2.037 ( -5.568 0.000 0.000) 5.568 2.115 ( 32.759 0.000 0.000) 32.759 2.163 ( 2.348 0.000 0.000) 2.348 2.344 ( 21.419 0.000 0.000) 21.419 2.471 ( 9.090 0.000 0.000) 9.090 2.494 ( 2.436 0.000 0.000) 2.436 2.500 ( -9.410 0.000 0.000) 9.410 2.526 ( -2.739 0.000 0.000) 2.739 2.656 ( -13.642 0.000 0.000) 13.642 2.767 ( -5.208 0.000 0.000) 5.208 2.845 ( 3.399 0.000 0.000) 3.399 2.888 ( -6.533 0.000 0.000) 6.533 2.956 ( 7.120 0.000 0.000) 7.120 2.963 ( 1.283 0.000 0.000) 1.283 3.051 ( -1.297 0.000 0.000) 1.297 3.097 ( 5.709 0.000 0.000) 5.709 3.139 ( -8.167 0.000 0.000) 8.167 3.146 ( -7.958 0.000 0.000) 7.958 3.223 ( -4.057 0.000 0.000) 4.057 3.238 ( -1.412 0.000 0.000) 1.412 3.313 ( 8.956 0.000 0.000) 8.956 3.414 ( 11.603 0.000 0.000) 11.603 3.518 ( 3.473 0.000 0.000) 3.473 3.538 ( -5.292 0.000 0.000) 5.292 3.552 ( -2.071 0.000 0.000) 2.071 3.647 ( -12.670 0.000 0.000) 12.670 3.673 ( 1.791 0.000 0.000) 1.791 3.752 ( 0.173 0.000 0.000) 0.173 3.764 ( 7.563 0.000 0.000) 7.563 3.835 ( -5.258 0.000 0.000) 5.258 3.840 ( -4.986 0.000 0.000) 4.986 3.920 ( -11.987 0.000 0.000) 11.987 3.999 ( 5.201 0.000 0.000) 5.201 4.050 ( -3.415 0.000 0.000) 3.415 4.064 ( -2.584 0.000 0.000) 2.584 4.095 ( -0.639 0.000 0.000) 0.639 4.155 ( -4.829 0.000 0.000) 4.829 4.217 ( -0.237 0.000 0.000) 0.237 4.360 ( -2.841 0.000 0.000) 2.841 4.418 ( -3.972 0.000 0.000) 3.972 4.479 ( -1.055 0.000 0.000) 1.055 4.487 ( 2.238 0.000 0.000) 2.238 4.513 ( -14.621 0.000 0.000) 14.621 4.612 ( 3.586 0.000 0.000) 3.586 4.822 ( -3.634 0.000 0.000) 3.634 4.837 ( 5.023 0.000 0.000) 5.023 4.998 ( -12.584 0.000 0.000) 12.584 5.033 ( 7.271 0.000 0.000) 7.271 5.048 ( 4.769 0.000 0.000) 4.769 5.116 ( -4.631 0.000 0.000) 4.631 5.148 ( 6.280 0.000 0.000) 6.280 5.240 ( 1.923 0.000 0.000) 1.923 5.361 ( -11.585 0.000 0.000) 11.585 5.396 ( -2.902 0.000 0.000) 2.902 5.457 ( -1.070 0.000 0.000) 1.070 5.470 ( 1.612 0.000 0.000) 1.612 5.509 ( -11.751 0.000 0.000) 11.751 5.524 ( 3.740 0.000 0.000) 3.740 5.696 ( -10.821 0.000 0.000) 10.821 5.702 ( -0.504 0.000 0.000) 0.504 5.800 ( -2.238 0.000 0.000) 2.238 5.883 ( -0.692 0.000 0.000) 0.692 6.019 ( -2.725 0.000 0.000) 2.725 6.082 ( 3.974 0.000 0.000) 3.974 6.433 ( 0.640 0.000 0.000) 0.640 6.549 ( 1.142 0.000 0.000) 1.142 6.690 ( -0.294 0.000 0.000) 0.294 6.716 ( -1.119 0.000 0.000) 1.119 6.805 ( -1.084 0.000 0.000) 1.084 6.869 ( 6.208 0.000 0.000) 6.208 7.282 ( 0.729 0.000 0.000) 0.729 7.487 ( -7.746 0.000 0.000) 7.746 7.523 ( 6.543 0.000 0.000) 6.543 7.584 ( -3.105 0.000 0.000) 3.105 7.601 ( 3.885 0.000 0.000) 3.885 7.676 ( -2.821 0.000 0.000) 2.821 8.138 ( 0.964 0.000 0.000) 0.964 8.263 ( -1.480 0.000 0.000) 1.480 8.654 ( 2.019 0.000 0.000) 2.019 8.810 ( -6.923 0.000 0.000) 6.923 8.937 ( -8.259 0.000 0.000) 8.259 9.240 ( -7.876 0.000 0.000) 7.876 9.245 ( -5.471 0.000 0.000) 5.471 9.286 ( -3.062 0.000 0.000) 3.062 9.477 ( 11.873 0.000 0.000) 11.873 9.559 ( -5.924 0.000 0.000) 5.924 9.564 ( -4.714 0.000 0.000) 4.714 9.696 ( -12.534 0.000 0.000) 12.534 9.762 ( 7.626 0.000 0.000) 7.626 10.182 ( -5.591 0.000 0.000) 5.591 10.258 ( 12.221 0.000 0.000) 12.221 10.442 ( 17.623 0.000 0.000) 17.623 10.525 ( 1.729 0.000 0.000) 1.729 10.688 ( 2.290 0.000 0.000) 2.290 10.811 ( 0.495 0.000 0.000) 0.495 10.958 ( -4.830 0.000 0.000) 4.830 10.959 ( 7.916 0.000 0.000) 7.916 11.173 ( -2.981 0.000 0.000) 2.981 11.174 ( -9.100 0.000 0.000) 9.100 11.529 ( -0.026 0.000 0.000) 0.026 11.590 ( 15.569 0.000 0.000) 15.569 11.626 ( 8.771 0.000 0.000) 8.771 11.686 ( -11.505 0.000 0.000) 11.505 11.954 ( 1.385 0.000 0.000) 1.385 11.962 ( -4.200 0.000 0.000) 4.200 12.416 ( -2.458 0.000 0.000) 2.458 12.434 ( -1.480 0.000 0.000) 1.480 12.477 ( -15.905 0.000 0.000) 15.905 12.752 ( 6.857 0.000 0.000) 6.857 12.839 ( -10.895 0.000 0.000) 10.895 17.356 ( 0.459 0.000 0.000) 0.459 17.387 ( 0.644 0.000 0.000) 0.644 18.022 ( -0.464 0.000 0.000) 0.464 18.045 ( -0.629 0.000 0.000) 0.629 18.134 ( -7.534 0.000 0.000) 7.534 18.630 ( -2.265 0.000 0.000) 2.265 19.034 ( 2.889 0.000 0.000) 2.889 19.425 ( 11.104 0.000 0.000) 11.104 19.435 ( 20.832 0.000 0.000) 20.832 20.069 ( -13.083 0.000 0.000) 13.083 20.186 ( 22.216 0.000 0.000) 22.216 20.828 ( 1.686 0.000 0.000) 1.686 22.829 ( -0.049 0.000 0.000) 0.049 22.839 ( -0.714 0.000 0.000) 0.714 22.879 ( -4.406 0.000 0.000) 4.406 22.894 ( -2.382 0.000 0.000) 2.382 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 5.453 0.000 0.000) 5.453 1.231 ( 16.175 0.000 0.000) 16.175 1.831 ( -6.760 0.000 0.000) 6.760 1.861 ( 2.703 0.000 0.000) 2.703 2.010 ( 7.097 0.000 0.000) 7.097 2.120 ( 1.860 0.000 0.000) 1.860 2.229 ( 9.864 0.000 0.000) 9.864 2.247 ( 6.922 0.000 0.000) 6.922 2.297 ( -14.646 0.000 0.000) 14.646 2.363 ( -3.744 0.000 0.000) 3.744 2.405 ( 7.922 0.000 0.000) 7.922 2.447 ( 3.162 0.000 0.000) 3.162 2.642 ( 8.066 0.000 0.000) 8.066 2.682 ( -2.877 0.000 0.000) 2.877 2.726 ( 0.719 0.000 0.000) 0.719 2.909 ( -13.151 0.000 0.000) 13.151 2.910 ( 13.315 0.000 0.000) 13.315 2.949 ( -3.834 0.000 0.000) 3.834 2.955 ( 16.282 0.000 0.000) 16.282 2.994 ( -5.101 0.000 0.000) 5.101 3.001 ( -3.211 0.000 0.000) 3.211 3.035 ( 25.519 0.000 0.000) 25.519 3.105 ( 5.117 0.000 0.000) 5.117 3.192 ( 2.323 0.000 0.000) 2.323 3.223 ( 5.572 0.000 0.000) 5.572 3.275 ( 4.769 0.000 0.000) 4.769 3.403 ( -7.812 0.000 0.000) 7.812 3.418 ( 1.788 0.000 0.000) 1.788 3.446 ( -5.459 0.000 0.000) 5.459 3.498 ( -4.812 0.000 0.000) 4.812 3.499 ( -3.636 0.000 0.000) 3.636 3.580 ( 6.347 0.000 0.000) 6.347 3.704 ( -8.463 0.000 0.000) 8.463 3.711 ( -0.763 0.000 0.000) 0.763 3.792 ( 3.572 0.000 0.000) 3.572 3.805 ( -0.125 0.000 0.000) 0.125 3.859 ( 7.718 0.000 0.000) 7.718 3.879 ( 1.063 0.000 0.000) 1.063 3.972 ( -4.324 0.000 0.000) 4.324 3.978 ( 0.197 0.000 0.000) 0.197 4.034 ( -6.983 0.000 0.000) 6.983 4.074 ( -0.841 0.000 0.000) 0.841 4.183 ( -11.683 0.000 0.000) 11.683 4.202 ( -1.361 0.000 0.000) 1.361 4.272 ( 0.218 0.000 0.000) 0.218 4.314 ( -5.248 0.000 0.000) 5.248 4.345 ( 12.997 0.000 0.000) 12.997 4.461 ( -1.004 0.000 0.000) 1.004 4.486 ( -6.106 0.000 0.000) 6.106 4.696 ( 5.385 0.000 0.000) 5.385 4.797 ( 1.412 0.000 0.000) 1.412 4.798 ( -6.614 0.000 0.000) 6.614 4.913 ( 2.748 0.000 0.000) 2.748 4.981 ( -7.365 0.000 0.000) 7.365 5.093 ( -12.534 0.000 0.000) 12.534 5.151 ( 5.345 0.000 0.000) 5.345 5.156 ( 4.939 0.000 0.000) 4.939 5.252 ( 4.058 0.000 0.000) 4.058 5.252 ( -4.778 0.000 0.000) 4.778 5.333 ( -3.531 0.000 0.000) 3.531 5.337 ( -6.350 0.000 0.000) 6.350 5.425 ( -2.996 0.000 0.000) 2.996 5.426 ( -1.984 0.000 0.000) 1.984 5.444 ( -12.566 0.000 0.000) 12.566 5.557 ( 0.990 0.000 0.000) 0.990 5.667 ( -2.840 0.000 0.000) 2.840 5.721 ( -5.863 0.000 0.000) 5.863 5.890 ( 0.992 0.000 0.000) 0.992 6.012 ( 1.801 0.000 0.000) 1.801 6.117 ( -0.381 0.000 0.000) 0.381 6.471 ( 2.656 0.000 0.000) 2.656 6.570 ( 0.869 0.000 0.000) 0.869 6.679 ( -0.711 0.000 0.000) 0.711 6.715 ( 0.614 0.000 0.000) 0.614 6.815 ( 1.381 0.000 0.000) 1.381 7.001 ( 6.254 0.000 0.000) 6.254 7.301 ( 1.166 0.000 0.000) 1.166 7.352 ( -5.268 0.000 0.000) 5.268 7.524 ( -2.820 0.000 0.000) 2.820 7.621 ( -2.429 0.000 0.000) 2.429 7.628 ( 3.874 0.000 0.000) 3.874 7.659 ( 1.948 0.000 0.000) 1.948 8.159 ( 1.146 0.000 0.000) 1.146 8.238 ( -1.231 0.000 0.000) 1.231 8.722 ( -2.001 0.000 0.000) 2.001 8.723 ( 5.381 0.000 0.000) 5.381 8.803 ( -5.439 0.000 0.000) 5.439 9.086 ( -10.917 0.000 0.000) 10.917 9.141 ( -2.215 0.000 0.000) 2.215 9.220 ( -3.113 0.000 0.000) 3.113 9.444 ( -5.326 0.000 0.000) 5.326 9.458 ( -4.793 0.000 0.000) 4.793 9.504 ( -5.794 0.000 0.000) 5.794 9.708 ( 9.988 0.000 0.000) 9.988 9.882 ( 4.414 0.000 0.000) 4.414 10.142 ( -0.078 0.000 0.000) 0.078 10.428 ( 5.092 0.000 0.000) 5.092 10.592 ( 4.600 0.000 0.000) 4.600 10.725 ( 12.367 0.000 0.000) 12.367 10.749 ( 3.494 0.000 0.000) 3.494 10.766 ( -4.006 0.000 0.000) 4.006 10.852 ( -5.753 0.000 0.000) 5.753 11.066 ( 2.643 0.000 0.000) 2.643 11.094 ( 0.466 0.000 0.000) 0.466 11.149 ( -0.310 0.000 0.000) 0.310 11.426 ( -12.832 0.000 0.000) 12.832 11.580 ( 4.257 0.000 0.000) 4.257 11.760 ( 3.875 0.000 0.000) 3.875 11.837 ( -8.296 0.000 0.000) 8.296 11.837 ( 9.097 0.000 0.000) 9.097 11.985 ( 1.646 0.000 0.000) 1.646 12.190 ( -11.760 0.000 0.000) 11.760 12.391 ( 0.211 0.000 0.000) 0.211 12.405 ( -1.255 0.000 0.000) 1.255 12.676 ( -5.798 0.000 0.000) 5.798 12.864 ( 4.214 0.000 0.000) 4.214 17.365 ( 0.343 0.000 0.000) 0.343 17.398 ( 0.435 0.000 0.000) 0.435 18.014 ( -0.316 0.000 0.000) 0.316 18.030 ( -3.401 0.000 0.000) 3.401 18.034 ( -0.458 0.000 0.000) 0.458 18.604 ( -0.677 0.000 0.000) 0.677 18.991 ( -3.527 0.000 0.000) 3.527 19.616 ( 1.555 0.000 0.000) 1.555 19.789 ( 14.003 0.000 0.000) 14.003 19.964 ( 5.133 0.000 0.000) 5.133 20.503 ( 10.396 0.000 0.000) 10.396 20.838 ( -0.614 0.000 0.000) 0.614 22.812 ( -2.353 0.000 0.000) 2.353 22.822 ( -0.594 0.000 0.000) 0.594 22.822 ( -0.884 0.000 0.000) 0.884 22.851 ( -1.763 0.000 0.000) 1.763 ======================= Grid point 4 (5/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.588 ( -0.000 0.000 0.000) 0.000 2.708 ( -0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.853 ( -0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.337 ( -0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.417 ( -0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.611 ( -0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.739 ( -0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.898 ( -0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 3.957 ( -0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.311 ( -0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.844 ( -0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 0.000) 0.000 5.084 ( -0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.272 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.579 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.492 ( 0.000 0.000 0.000) 0.000 7.596 ( 0.000 0.000 0.000) 0.000 7.666 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 8.176 ( 0.000 0.000 0.000) 0.000 8.220 ( 0.000 0.000 0.000) 0.000 8.723 ( -0.000 0.000 0.000) 0.000 8.731 ( 0.000 0.000 0.000) 0.000 8.866 ( 0.000 0.000 0.000) 0.000 8.877 ( -0.000 0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 9.186 ( 0.000 0.000 0.000) 0.000 9.384 ( 0.000 0.000 0.000) 0.000 9.415 ( 0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 9.927 ( 0.000 0.000 0.000) 0.000 10.145 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.718 ( 0.000 0.000 0.000) 0.000 10.769 ( 0.000 0.000 0.000) 0.000 10.790 ( 0.000 0.000 0.000) 0.000 10.900 ( 0.000 0.000 0.000) 0.000 11.091 ( 0.000 0.000 0.000) 0.000 11.115 ( 0.000 0.000 0.000) 0.000 11.115 ( 0.000 0.000 0.000) 0.000 11.268 ( 0.000 0.000 0.000) 0.000 11.668 ( 0.000 0.000 0.000) 0.000 11.707 ( -0.000 0.000 0.000) 0.000 11.777 ( 0.000 0.000 0.000) 0.000 11.927 ( 0.000 0.000 0.000) 0.000 12.037 ( 0.000 0.000 0.000) 0.000 12.047 ( -0.000 0.000 0.000) 0.000 12.392 ( 0.000 0.000 0.000) 0.000 12.401 ( 0.000 0.000 0.000) 0.000 12.616 ( 0.000 0.000 0.000) 0.000 12.906 ( 0.000 0.000 0.000) 0.000 17.368 ( 0.000 0.000 0.000) 0.000 17.403 ( 0.000 0.000 0.000) 0.000 17.997 ( 0.000 0.000 0.000) 0.000 18.011 ( 0.000 0.000 0.000) 0.000 18.029 ( 0.000 0.000 0.000) 0.000 18.598 ( 0.000 0.000 0.000) 0.000 18.953 ( 0.000 0.000 0.000) 0.000 19.595 ( 0.000 0.000 0.000) 0.000 19.932 ( 0.000 0.000 0.000) 0.000 20.065 ( 0.000 0.000 0.000) 0.000 20.602 ( 0.000 0.000 0.000) 0.000 20.825 ( 0.000 0.000 0.000) 0.000 22.789 ( 0.000 0.000 0.000) 0.000 22.812 ( 0.000 0.000 0.000) 0.000 22.814 ( 0.000 0.000 0.000) 0.000 22.833 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.000 20.986 0.000) 20.986 0.541 ( 0.000 28.557 0.000) 28.557 0.770 ( 0.000 -17.516 0.000) 17.516 1.022 ( 0.000 53.912 0.000) 53.912 1.062 ( 0.000 -26.795 0.000) 26.795 1.512 ( 0.000 6.631 0.000) 6.631 1.584 ( 0.000 -1.580 0.000) 1.580 1.890 ( 0.000 13.237 0.000) 13.237 2.006 ( 0.000 -49.978 0.000) 49.978 2.064 ( 0.000 -6.229 0.000) 6.229 2.235 ( 0.000 11.496 0.000) 11.496 2.476 ( 0.000 -11.443 0.000) 11.443 2.596 ( 0.000 0.188 0.000) 0.188 2.618 ( 0.000 -1.931 0.000) 1.931 2.744 ( 0.000 2.139 0.000) 2.139 2.805 ( 0.000 -4.453 0.000) 4.453 2.869 ( 0.000 1.172 0.000) 1.172 2.906 ( 0.000 -2.562 0.000) 2.562 2.978 ( 0.000 2.284 0.000) 2.284 3.020 ( 0.000 -1.730 0.000) 1.730 3.063 ( 0.000 5.184 0.000) 5.184 3.086 ( 0.000 5.366 0.000) 5.366 3.155 ( 0.000 -1.231 0.000) 1.231 3.166 ( 0.000 -5.531 0.000) 5.531 3.182 ( 0.000 1.679 0.000) 1.679 3.267 ( 0.000 -6.448 0.000) 6.448 3.491 ( 0.000 4.930 0.000) 4.930 3.556 ( 0.000 -2.839 0.000) 2.839 3.629 ( 0.000 16.931 0.000) 16.931 3.632 ( 0.000 5.230 0.000) 5.230 3.639 ( 0.000 4.263 0.000) 4.263 3.749 ( 0.000 -6.230 0.000) 6.230 3.771 ( 0.000 11.550 0.000) 11.550 3.771 ( 0.000 -7.555 0.000) 7.555 3.877 ( 0.000 -9.931 0.000) 9.931 3.953 ( 0.000 -2.962 0.000) 2.962 4.014 ( 0.000 -0.740 0.000) 0.740 4.017 ( 0.000 -4.796 0.000) 4.796 4.098 ( 0.000 22.950 0.000) 22.950 4.177 ( 0.000 5.129 0.000) 5.129 4.262 ( 0.000 9.732 0.000) 9.732 4.270 ( 0.000 2.356 0.000) 2.356 4.273 ( 0.000 8.085 0.000) 8.085 4.321 ( 0.000 -2.620 0.000) 2.620 4.339 ( 0.000 -4.947 0.000) 4.947 4.355 ( 0.000 -0.192 0.000) 0.192 4.421 ( 0.000 -5.579 0.000) 5.579 4.455 ( 0.000 0.858 0.000) 0.858 4.473 ( 0.000 -0.992 0.000) 0.992 4.677 ( 0.000 4.584 0.000) 4.584 4.692 ( 0.000 -26.576 0.000) 26.576 4.754 ( 0.000 -3.229 0.000) 3.229 4.983 ( 0.000 0.518 0.000) 0.518 4.989 ( 0.000 -0.100 0.000) 0.100 5.075 ( 0.000 1.379 0.000) 1.379 5.189 ( 0.000 -6.947 0.000) 6.947 5.254 ( 0.000 2.048 0.000) 2.048 5.270 ( 0.000 1.585 0.000) 1.585 5.356 ( 0.000 0.186 0.000) 0.186 5.383 ( 0.000 2.718 0.000) 2.718 5.393 ( 0.000 -1.534 0.000) 1.534 5.461 ( 0.000 0.260 0.000) 0.260 5.467 ( 0.000 -0.351 0.000) 0.351 5.474 ( 0.000 -5.551 0.000) 5.551 5.797 ( 0.000 8.266 0.000) 8.266 5.831 ( 0.000 7.264 0.000) 7.264 5.899 ( 0.000 -0.422 0.000) 0.422 5.932 ( 0.000 -5.167 0.000) 5.167 6.134 ( 0.000 0.776 0.000) 0.776 6.176 ( 0.000 -3.340 0.000) 3.340 6.457 ( 0.000 2.776 0.000) 2.776 6.488 ( 0.000 -0.657 0.000) 0.657 6.553 ( 0.000 3.118 0.000) 3.118 6.631 ( 0.000 -4.631 0.000) 4.631 6.854 ( 0.000 -1.031 0.000) 1.031 6.855 ( 0.000 -0.946 0.000) 0.946 7.375 ( 0.000 4.202 0.000) 4.202 7.388 ( 0.000 10.549 0.000) 10.549 7.450 ( 0.000 -3.193 0.000) 3.193 7.585 ( 0.000 -8.470 0.000) 8.470 7.666 ( 0.000 1.202 0.000) 1.202 7.701 ( 0.000 -2.491 0.000) 2.491 8.174 ( 0.000 3.720 0.000) 3.720 8.257 ( 0.000 -4.160 0.000) 4.160 9.145 ( 0.000 2.934 0.000) 2.934 9.191 ( 0.000 -1.384 0.000) 1.384 9.262 ( 0.000 1.555 0.000) 1.555 9.278 ( 0.000 -0.430 0.000) 0.430 9.290 ( 0.000 1.840 0.000) 1.840 9.340 ( 0.000 -2.556 0.000) 2.556 9.522 ( 0.000 1.001 0.000) 1.001 9.532 ( 0.000 0.127 0.000) 0.127 9.716 ( 0.000 1.750 0.000) 1.750 9.772 ( 0.000 -3.362 0.000) 3.362 9.836 ( 0.000 1.656 0.000) 1.656 9.885 ( 0.000 -3.455 0.000) 3.455 10.016 ( 0.000 2.667 0.000) 2.667 10.057 ( 0.000 -1.716 0.000) 1.716 10.613 ( 0.000 0.639 0.000) 0.639 10.631 ( 0.000 1.015 0.000) 1.015 10.632 ( 0.000 -1.403 0.000) 1.403 10.647 ( 0.000 -0.602 0.000) 0.602 11.009 ( 0.000 5.973 0.000) 5.973 11.124 ( 0.000 -5.243 0.000) 5.243 11.310 ( 0.000 2.733 0.000) 2.733 11.385 ( 0.000 -5.261 0.000) 5.261 11.651 ( 0.000 6.109 0.000) 6.109 11.693 ( 0.000 6.378 0.000) 6.378 11.918 ( 0.000 -5.181 0.000) 5.181 12.016 ( 0.000 -11.112 0.000) 11.112 12.326 ( 0.000 5.121 0.000) 5.121 12.369 ( 0.000 1.079 0.000) 1.079 12.492 ( 0.000 2.396 0.000) 2.396 12.539 ( 0.000 -2.170 0.000) 2.170 12.894 ( 0.000 3.618 0.000) 3.618 12.967 ( 0.000 -3.386 0.000) 3.386 17.352 ( 0.000 0.598 0.000) 0.598 17.364 ( 0.000 -0.624 0.000) 0.624 18.040 ( 0.000 0.674 0.000) 0.674 18.054 ( 0.000 -0.648 0.000) 0.648 18.632 ( 0.000 0.284 0.000) 0.284 18.638 ( 0.000 -0.291 0.000) 0.291 18.748 ( 0.000 0.689 0.000) 0.689 18.764 ( 0.000 -0.865 0.000) 0.865 19.267 ( 0.000 5.010 0.000) 5.010 19.375 ( 0.000 -5.485 0.000) 5.485 20.370 ( 0.000 4.112 0.000) 4.112 20.448 ( 0.000 -3.443 0.000) 3.443 22.826 ( 0.000 0.720 0.000) 0.720 22.842 ( 0.000 -0.817 0.000) 0.817 23.020 ( 0.000 0.590 0.000) 0.590 23.031 ( 0.000 -0.492 0.000) 0.492 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 18.426 20.154 0.000) 27.308 0.822 ( 20.254 22.964 0.000) 30.620 1.152 ( 28.760 -10.652 0.000) 30.669 1.184 ( 11.355 -23.537 0.000) 26.133 1.244 ( 29.177 24.639 0.000) 38.189 1.715 ( 18.418 -1.490 0.000) 18.478 1.859 ( 23.900 0.999 0.000) 23.921 1.910 ( 1.839 11.002 0.000) 11.155 2.055 ( -1.005 -5.178 0.000) 5.275 2.087 ( 9.281 -29.871 0.000) 31.280 2.250 ( 1.273 11.336 0.000) 11.407 2.473 ( -0.695 -9.973 0.000) 9.997 2.569 ( -1.692 2.621 0.000) 3.120 2.677 ( 5.407 -9.619 0.000) 11.035 2.694 ( -5.123 3.314 0.000) 6.102 2.785 ( -2.460 -6.298 0.000) 6.761 2.867 ( 1.314 2.059 0.000) 2.442 2.891 ( 1.872 0.856 0.000) 2.059 2.910 ( -6.816 1.139 0.000) 6.910 2.934 ( -7.123 -1.277 0.000) 7.237 3.099 ( 1.453 4.930 0.000) 5.139 3.133 ( 6.460 3.088 0.000) 7.160 3.136 ( -1.779 3.395 0.000) 3.833 3.178 ( 0.039 -1.515 0.000) 1.515 3.206 ( 1.431 -4.392 0.000) 4.619 3.245 ( -2.471 -5.887 0.000) 6.385 3.330 ( -11.941 2.734 0.000) 12.250 3.372 ( -10.774 -1.173 0.000) 10.838 3.603 ( -2.598 4.179 0.000) 4.920 3.623 ( -0.766 5.375 0.000) 5.429 3.701 ( -4.093 -4.293 0.000) 5.931 3.712 ( 0.452 7.290 0.000) 7.304 3.738 ( -3.810 7.914 0.000) 8.783 3.752 ( 0.084 -8.192 0.000) 8.192 3.870 ( -2.256 -7.311 0.000) 7.651 3.891 ( -9.187 -4.812 0.000) 10.371 3.941 ( -2.062 3.218 0.000) 3.822 3.963 ( -1.680 22.588 0.000) 22.650 4.028 ( -2.598 -5.021 0.000) 5.653 4.186 ( -7.645 1.547 0.000) 7.800 4.212 ( -2.255 -3.198 0.000) 3.913 4.217 ( -5.652 -1.392 0.000) 5.821 4.255 ( -1.602 10.999 0.000) 11.115 4.286 ( -0.348 6.129 0.000) 6.139 4.360 ( 5.437 7.039 0.000) 8.894 4.424 ( 0.836 -4.153 0.000) 4.236 4.457 ( -0.004 1.300 0.000) 1.300 4.484 ( 0.138 -1.345 0.000) 1.352 4.491 ( 5.787 -1.734 0.000) 6.041 4.687 ( -3.000 -19.073 0.000) 19.307 4.768 ( 6.904 4.519 0.000) 8.252 4.849 ( 7.134 -3.575 0.000) 7.980 4.975 ( -7.731 0.074 0.000) 7.731 4.996 ( -11.812 0.414 0.000) 11.819 4.999 ( 2.232 1.199 0.000) 2.534 5.022 ( 3.633 -1.058 0.000) 3.784 5.232 ( 1.683 1.775 0.000) 2.446 5.288 ( -5.040 -0.840 0.000) 5.110 5.323 ( 3.440 -1.671 0.000) 3.824 5.359 ( -1.958 -3.557 0.000) 4.061 5.449 ( -1.198 0.671 0.000) 1.373 5.462 ( -0.515 -0.631 0.000) 0.815 5.501 ( 3.603 1.965 0.000) 4.104 5.605 ( 6.223 -8.274 0.000) 10.353 5.794 ( -1.305 7.481 0.000) 7.594 5.817 ( -2.266 5.261 0.000) 5.728 5.886 ( -2.866 -1.193 0.000) 3.104 5.923 ( -2.809 -4.085 0.000) 4.958 6.047 ( -3.890 3.524 0.000) 5.248 6.080 ( -4.271 -0.905 0.000) 4.366 6.470 ( 1.219 4.609 0.000) 4.768 6.560 ( 0.678 3.072 0.000) 3.146 6.598 ( 5.340 -9.454 0.000) 10.858 6.636 ( 0.467 -4.494 0.000) 4.518 6.801 ( -3.625 0.940 0.000) 3.745 6.832 ( -1.106 -2.092 0.000) 2.366 7.381 ( -0.674 9.683 0.000) 9.706 7.432 ( 5.098 3.581 0.000) 6.230 7.498 ( 4.099 -2.793 0.000) 4.960 7.553 ( -3.301 -6.737 0.000) 7.502 7.651 ( -1.725 1.166 0.000) 2.082 7.687 ( -1.332 -2.657 0.000) 2.972 8.155 ( -1.469 3.098 0.000) 3.429 8.238 ( -1.790 -4.751 0.000) 5.077 9.016 ( -13.149 20.917 0.000) 24.707 9.023 ( -9.150 3.862 0.000) 9.932 9.088 ( -8.893 -2.551 0.000) 9.252 9.258 ( -4.977 -6.266 0.000) 8.002 9.306 ( 1.713 -0.002 0.000) 1.713 9.325 ( 2.470 -1.259 0.000) 2.772 9.451 ( -7.130 3.478 0.000) 7.933 9.531 ( -2.615 -4.748 0.000) 5.420 9.699 ( -4.939 6.503 0.000) 8.166 9.763 ( 6.294 7.726 0.000) 9.965 9.813 ( -4.460 -5.688 0.000) 7.228 9.911 ( 11.620 -7.140 0.000) 13.638 10.161 ( 13.382 9.391 0.000) 16.349 10.343 ( -2.845 -7.471 0.000) 7.995 10.578 ( -1.917 3.381 0.000) 3.886 10.637 ( 0.034 -2.391 0.000) 2.392 10.663 ( 12.646 -3.427 0.000) 13.102 10.710 ( 6.549 -5.206 0.000) 8.366 11.078 ( 3.580 6.189 0.000) 7.150 11.212 ( 9.786 -6.763 0.000) 11.896 11.239 ( -5.820 3.000 0.000) 6.548 11.332 ( -5.795 -6.340 0.000) 8.589 11.609 ( -2.787 8.787 0.000) 9.219 11.622 ( -4.745 8.285 0.000) 9.548 11.771 ( -5.416 -2.677 0.000) 6.041 11.895 ( -8.041 -9.138 0.000) 12.172 12.220 ( -3.628 11.282 0.000) 11.851 12.379 ( -1.582 -6.119 0.000) 6.320 12.504 ( 1.253 4.286 0.000) 4.466 12.585 ( 4.451 -3.636 0.000) 5.747 12.818 ( -8.106 6.684 0.000) 10.506 12.960 ( -6.804 -8.131 0.000) 10.602 17.355 ( 0.346 0.648 0.000) 0.735 17.369 ( 0.438 -0.673 0.000) 0.803 18.037 ( -0.362 0.650 0.000) 0.744 18.050 ( -0.410 -0.625 0.000) 0.747 18.406 ( -13.422 6.480 0.000) 14.905 18.556 ( -8.579 -9.628 0.000) 12.896 18.858 ( 15.978 3.207 0.000) 16.297 18.927 ( 18.608 -4.975 0.000) 19.261 19.610 ( 4.799 10.448 0.000) 11.497 19.680 ( 24.684 0.803 0.000) 24.697 20.340 ( -6.831 1.576 0.000) 7.011 20.490 ( 9.958 -16.367 0.000) 19.158 22.829 ( 0.254 0.563 0.000) 0.618 22.842 ( -0.059 -0.657 0.000) 0.659 22.963 ( -4.200 1.260 0.000) 4.385 22.972 ( -4.441 0.048 0.000) 4.441 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 16.351 13.501 0.000) 21.204 1.127 ( 14.737 24.877 0.000) 28.914 1.436 ( 12.445 -18.447 0.000) 22.252 1.601 ( 14.083 -22.476 0.000) 26.523 1.920 ( 33.579 8.693 0.000) 34.687 1.950 ( 2.144 5.532 0.000) 5.933 2.019 ( -2.720 -2.266 0.000) 3.540 2.181 ( 27.335 -15.530 0.000) 31.439 2.276 ( 1.609 10.039 0.000) 10.167 2.281 ( 12.622 6.141 0.000) 14.037 2.402 ( 21.099 -3.846 0.000) 21.447 2.450 ( -1.064 -7.361 0.000) 7.437 2.536 ( -10.659 3.649 0.000) 11.266 2.581 ( 7.289 13.058 0.000) 14.954 2.615 ( -13.911 -3.795 0.000) 14.419 2.800 ( -2.298 3.017 0.000) 3.792 2.831 ( 7.429 -6.594 0.000) 9.934 2.882 ( 1.738 -5.660 0.000) 5.920 2.941 ( 5.660 1.807 0.000) 5.942 2.982 ( 4.887 0.411 0.000) 4.905 3.091 ( -3.563 3.335 0.000) 4.880 3.117 ( -5.038 -4.916 0.000) 7.039 3.133 ( -5.331 0.021 0.000) 5.331 3.142 ( -2.138 -5.605 0.000) 5.999 3.151 ( 1.738 2.331 0.000) 2.908 3.204 ( 1.226 -3.084 0.000) 3.318 3.261 ( -0.174 3.483 0.000) 3.487 3.308 ( 6.022 -1.133 0.000) 6.127 3.551 ( -2.406 2.745 0.000) 3.650 3.598 ( -7.924 1.999 0.000) 8.172 3.611 ( -1.805 3.589 0.000) 4.018 3.630 ( -7.817 -1.364 0.000) 7.935 3.677 ( -8.208 -4.396 0.000) 9.311 3.690 ( 0.078 -4.964 0.000) 4.965 3.780 ( 2.162 -0.079 0.000) 2.163 3.836 ( 0.671 -3.456 0.000) 3.521 3.877 ( -4.992 2.682 0.000) 5.667 3.935 ( -4.472 -2.096 0.000) 4.939 4.004 ( 2.596 12.140 0.000) 12.414 4.051 ( -5.744 3.413 0.000) 6.681 4.112 ( -4.957 0.733 0.000) 5.011 4.131 ( -4.739 -3.204 0.000) 5.720 4.215 ( -4.184 4.589 0.000) 6.210 4.282 ( 2.456 3.574 0.000) 4.337 4.409 ( -1.702 1.085 0.000) 2.019 4.430 ( -3.283 1.401 0.000) 3.569 4.451 ( 2.225 5.373 0.000) 5.816 4.462 ( -1.783 -1.597 0.000) 2.394 4.505 ( -11.544 -2.179 0.000) 11.748 4.621 ( 3.312 -2.520 0.000) 4.162 4.795 ( -5.311 -0.245 0.000) 5.317 4.889 ( 5.158 4.736 0.000) 7.003 4.890 ( -4.308 -9.689 0.000) 10.604 4.978 ( 5.919 -4.192 0.000) 7.253 5.081 ( 5.703 1.960 0.000) 6.030 5.121 ( 5.778 -2.291 0.000) 6.216 5.150 ( -6.558 3.921 0.000) 7.641 5.217 ( -3.183 -4.244 0.000) 5.305 5.287 ( -4.363 0.638 0.000) 4.410 5.392 ( -1.974 -8.438 0.000) 8.665 5.416 ( -2.081 1.696 0.000) 2.685 5.445 ( -1.292 -1.184 0.000) 1.753 5.500 ( -4.341 7.443 0.000) 8.616 5.647 ( -2.973 -6.587 0.000) 7.227 5.712 ( -5.169 7.863 0.000) 9.410 5.755 ( -2.604 5.532 0.000) 6.114 5.804 ( -2.570 -1.145 0.000) 2.814 5.862 ( -3.282 -3.115 0.000) 4.525 5.994 ( -3.564 0.059 0.000) 3.564 6.044 ( -0.042 -3.247 0.000) 3.248 6.506 ( 2.865 6.970 0.000) 7.536 6.577 ( 0.959 2.815 0.000) 2.973 6.645 ( 0.323 -3.899 0.000) 3.913 6.666 ( 2.024 -9.042 0.000) 9.266 6.779 ( 1.746 3.960 0.000) 4.328 6.855 ( 3.844 -2.917 0.000) 4.826 7.360 ( -1.434 6.633 0.000) 6.786 7.460 ( -5.853 -3.155 0.000) 6.649 7.543 ( 5.748 2.069 0.000) 6.109 7.584 ( 4.329 -1.824 0.000) 4.698 7.602 ( -2.952 1.850 0.000) 3.484 7.651 ( -2.347 -2.682 0.000) 3.564 8.139 ( 0.051 1.120 0.000) 1.122 8.201 ( -1.456 -4.893 0.000) 5.105 8.854 ( -7.626 3.626 0.000) 8.444 8.855 ( -4.440 16.902 0.000) 17.476 8.914 ( -8.260 -2.394 0.000) 8.600 9.133 ( -7.027 -10.801 0.000) 12.885 9.301 ( -6.822 5.993 0.000) 9.081 9.332 ( -0.097 3.509 0.000) 3.511 9.415 ( 5.836 -5.008 0.000) 7.690 9.441 ( -5.366 -8.339 0.000) 9.916 9.595 ( -6.306 2.960 0.000) 6.967 9.660 ( -9.939 -3.402 0.000) 10.505 9.916 ( 7.785 11.948 0.000) 14.261 10.141 ( 10.818 -10.839 0.000) 15.314 10.265 ( -0.055 7.379 0.000) 7.379 10.395 ( 10.467 -5.207 0.000) 11.691 10.559 ( -0.165 3.455 0.000) 3.459 10.635 ( -0.204 -4.121 0.000) 4.127 10.836 ( 6.024 3.423 0.000) 6.929 10.926 ( 8.601 -4.470 0.000) 9.693 11.133 ( 2.448 15.013 0.000) 15.211 11.138 ( -3.889 1.712 0.000) 4.249 11.199 ( -5.487 -2.453 0.000) 6.010 11.429 ( 10.551 -14.655 0.000) 18.058 11.552 ( -1.937 3.250 0.000) 3.783 11.624 ( -0.623 -2.482 0.000) 2.559 11.679 ( -2.048 3.153 0.000) 3.760 11.800 ( -0.843 -7.783 0.000) 7.829 12.148 ( -5.057 9.610 0.000) 10.860 12.303 ( -7.021 -7.214 0.000) 10.067 12.538 ( 2.162 8.844 0.000) 9.104 12.612 ( -10.482 8.886 0.000) 13.742 12.691 ( 5.739 -6.294 0.000) 8.518 12.767 ( -10.217 -6.941 0.000) 12.352 17.364 ( 0.507 0.743 0.000) 0.899 17.379 ( 0.599 -0.765 0.000) 0.972 18.028 ( -0.506 0.586 0.000) 0.774 18.040 ( -0.588 -0.561 0.000) 0.813 18.217 ( -6.671 8.507 0.000) 10.811 18.434 ( -4.144 -13.878 0.000) 14.484 19.182 ( 11.624 9.221 0.000) 14.837 19.317 ( 18.566 -5.793 0.000) 19.449 19.619 ( 3.546 12.978 0.000) 13.453 19.875 ( -3.275 -13.332 0.000) 13.728 20.391 ( 12.214 14.448 0.000) 18.919 20.673 ( 7.302 -14.176 0.000) 15.946 22.830 ( -0.307 0.214 0.000) 0.374 22.836 ( -0.638 -0.319 0.000) 0.713 22.885 ( -4.000 0.476 0.000) 4.028 22.892 ( -3.102 -0.236 0.000) 3.111 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 4.334 10.813 0.000) 11.649 1.396 ( 11.578 16.312 0.000) 20.003 1.582 ( 1.538 -15.197 0.000) 15.274 1.775 ( 5.179 -22.300 0.000) 22.893 1.969 ( -1.772 2.943 0.000) 3.436 2.004 ( 2.872 -1.032 0.000) 3.052 2.314 ( -7.780 2.667 0.000) 8.225 2.343 ( -3.799 3.447 0.000) 5.130 2.359 ( 0.839 3.353 0.000) 3.456 2.392 ( 11.446 3.215 0.000) 11.889 2.428 ( 6.570 3.945 0.000) 7.663 2.519 ( 5.557 -8.751 0.000) 10.366 2.532 ( 6.993 5.695 0.000) 9.019 2.663 ( 4.241 -3.471 0.000) 5.480 2.804 ( 0.259 4.700 0.000) 4.707 2.820 ( 11.260 0.609 0.000) 11.276 2.893 ( -3.161 -4.539 0.000) 5.531 2.942 ( 3.660 -5.086 0.000) 6.266 2.948 ( -9.761 3.334 0.000) 10.315 2.998 ( -4.619 -1.084 0.000) 4.745 3.021 ( 3.147 0.838 0.000) 3.257 3.045 ( 2.892 -2.690 0.000) 3.949 3.171 ( 17.014 8.749 0.000) 19.132 3.233 ( 5.026 1.684 0.000) 5.300 3.242 ( 3.834 4.348 0.000) 5.797 3.269 ( 4.262 -1.196 0.000) 4.427 3.372 ( 4.199 -3.918 0.000) 5.743 3.419 ( -8.185 1.085 0.000) 8.257 3.428 ( 13.016 -9.067 0.000) 15.862 3.439 ( -6.958 -0.987 0.000) 7.028 3.521 ( -1.418 3.498 0.000) 3.775 3.553 ( -3.440 4.871 0.000) 5.963 3.627 ( -1.176 -6.937 0.000) 7.036 3.698 ( 0.834 -9.970 0.000) 10.005 3.778 ( -4.137 3.824 0.000) 5.634 3.802 ( 1.222 7.184 0.000) 7.287 3.868 ( -3.831 -3.996 0.000) 5.536 3.919 ( 3.766 -1.161 0.000) 3.940 3.952 ( -3.417 4.547 0.000) 5.688 4.027 ( 1.668 3.106 0.000) 3.526 4.033 ( -4.315 -2.385 0.000) 4.930 4.068 ( -4.246 -4.338 0.000) 6.070 4.156 ( -3.758 1.065 0.000) 3.906 4.231 ( -6.203 0.340 0.000) 6.212 4.336 ( -4.394 4.112 0.000) 6.018 4.350 ( -4.061 3.646 0.000) 5.458 4.370 ( 2.646 -1.543 0.000) 3.063 4.425 ( -1.907 -3.540 0.000) 4.021 4.476 ( 2.101 8.085 0.000) 8.353 4.649 ( -0.458 -7.052 0.000) 7.067 4.798 ( 1.398 1.636 0.000) 2.152 4.834 ( -0.168 -1.627 0.000) 1.635 4.968 ( 2.888 5.241 0.000) 5.984 5.013 ( -8.169 5.486 0.000) 9.840 5.076 ( 3.856 -5.498 0.000) 6.715 5.123 ( -7.783 -1.518 0.000) 7.930 5.153 ( -5.749 -1.578 0.000) 5.962 5.191 ( 5.010 1.586 0.000) 5.256 5.222 ( 4.179 -1.895 0.000) 4.588 5.260 ( -6.053 -7.343 0.000) 9.516 5.372 ( -2.349 2.676 0.000) 3.560 5.412 ( -2.037 -1.481 0.000) 2.519 5.422 ( -4.571 5.812 0.000) 7.394 5.539 ( -5.208 -2.717 0.000) 5.874 5.639 ( -3.751 8.498 0.000) 9.289 5.695 ( -3.330 2.959 0.000) 4.455 5.724 ( -5.705 0.928 0.000) 5.780 5.817 ( -1.157 -7.895 0.000) 7.979 5.976 ( 1.098 -0.475 0.000) 1.196 6.041 ( 0.154 -5.633 0.000) 5.635 6.573 ( 3.239 7.296 0.000) 7.983 6.593 ( 0.659 2.335 0.000) 2.426 6.647 ( -0.071 -2.886 0.000) 2.886 6.688 ( 0.615 -4.377 0.000) 4.420 6.842 ( 3.557 4.910 0.000) 6.063 6.954 ( 5.032 -5.054 0.000) 7.132 7.331 ( -1.360 2.090 0.000) 2.493 7.352 ( -4.425 -0.246 0.000) 4.432 7.551 ( -2.013 2.789 0.000) 3.440 7.604 ( -2.049 -2.052 0.000) 2.900 7.637 ( 3.492 0.850 0.000) 3.594 7.653 ( 2.485 -0.692 0.000) 2.580 8.153 ( 1.112 0.084 0.000) 1.115 8.190 ( 0.080 -3.647 0.000) 3.648 8.738 ( -3.955 1.729 0.000) 4.316 8.778 ( -5.456 -2.157 0.000) 5.867 8.819 ( 0.461 8.847 0.000) 8.859 8.991 ( -7.284 -8.230 0.000) 10.991 9.212 ( -2.337 6.426 0.000) 6.838 9.310 ( -1.906 8.030 0.000) 8.253 9.349 ( -3.709 -7.608 0.000) 8.464 9.459 ( -3.455 -1.611 0.000) 3.812 9.490 ( -4.324 -1.165 0.000) 4.478 9.538 ( 0.920 -10.268 0.000) 10.309 10.035 ( 4.144 13.445 0.000) 14.070 10.308 ( 6.075 -13.776 0.000) 15.056 10.329 ( 4.627 13.896 0.000) 14.646 10.562 ( 0.258 1.926 0.000) 1.943 10.566 ( 6.229 -10.978 0.000) 12.622 10.631 ( -0.112 -4.381 0.000) 4.383 10.887 ( 1.589 6.914 0.000) 7.094 11.009 ( 1.776 -5.785 0.000) 6.052 11.107 ( -0.250 2.399 0.000) 2.412 11.149 ( -0.759 -1.276 0.000) 1.484 11.175 ( 1.766 21.747 0.000) 21.818 11.484 ( -7.669 5.102 0.000) 9.211 11.560 ( 2.081 -2.206 0.000) 3.033 11.587 ( 5.432 -20.841 0.000) 21.537 11.755 ( 2.169 -0.552 0.000) 2.238 11.777 ( -3.132 -3.674 0.000) 4.828 12.039 ( -3.449 4.477 0.000) 5.652 12.129 ( -8.076 -4.741 0.000) 9.365 12.484 ( -3.010 7.521 0.000) 8.101 12.580 ( 1.868 13.043 0.000) 13.176 12.617 ( -5.117 -5.820 0.000) 7.749 12.787 ( 3.717 -8.034 0.000) 8.852 17.373 ( 0.367 0.810 0.000) 0.889 17.390 ( 0.413 -0.830 0.000) 0.927 18.019 ( -0.352 0.508 0.000) 0.618 18.029 ( -0.423 -0.485 0.000) 0.643 18.127 ( -2.880 10.013 0.000) 10.419 18.379 ( -1.723 -15.846 0.000) 15.940 19.226 ( -2.608 16.916 0.000) 17.116 19.503 ( -0.364 -11.378 0.000) 11.384 19.827 ( 12.569 3.628 0.000) 13.082 19.909 ( 9.031 -4.628 0.000) 10.147 20.599 ( 7.239 8.575 0.000) 11.222 20.762 ( 2.096 -7.478 0.000) 7.766 22.809 ( -1.807 -0.044 0.000) 1.807 22.813 ( -1.336 -0.377 0.000) 1.388 22.836 ( -0.979 0.762 0.000) 1.241 22.847 ( -1.473 -0.409 0.000) 1.528 ======================= Grid point 13 (10/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 9.465 0.000) 9.465 1.521 ( 0.000 11.865 0.000) 11.865 1.572 ( 0.000 -12.617 0.000) 12.617 1.821 ( 0.000 -18.759 0.000) 18.759 1.952 ( 0.000 3.619 0.000) 3.619 2.019 ( 0.000 -3.985 0.000) 3.985 2.217 ( 0.000 5.096 0.000) 5.096 2.293 ( 0.000 -2.792 0.000) 2.792 2.471 ( 0.000 5.856 0.000) 5.856 2.485 ( 0.000 7.641 0.000) 7.641 2.509 ( 0.000 -0.147 0.000) 0.147 2.601 ( 0.000 7.310 0.000) 7.310 2.633 ( 0.000 -7.073 0.000) 7.073 2.639 ( 0.000 4.430 0.000) 4.430 2.729 ( -0.000 0.077 0.000) 0.077 2.772 ( 0.000 -4.045 0.000) 4.045 2.902 ( -0.000 4.961 0.000) 4.961 2.937 ( 0.000 -4.921 0.000) 4.921 2.938 ( 0.000 -2.794 0.000) 2.794 2.949 ( 0.000 0.876 0.000) 0.876 3.112 ( 0.000 -1.712 0.000) 1.712 3.185 ( 0.000 -2.805 0.000) 2.805 3.203 ( 0.000 0.908 0.000) 0.908 3.290 ( -0.000 1.135 0.000) 1.135 3.302 ( 0.000 -0.578 0.000) 0.578 3.303 ( 0.000 -3.990 0.000) 3.990 3.349 ( 0.000 0.444 0.000) 0.444 3.393 ( 0.000 -2.520 0.000) 2.520 3.478 ( 0.000 5.309 0.000) 5.309 3.508 ( 0.000 5.575 0.000) 5.575 3.569 ( 0.000 -4.243 0.000) 4.243 3.594 ( 0.000 -1.927 0.000) 1.927 3.643 ( 0.000 3.558 0.000) 3.558 3.701 ( -0.000 -1.983 0.000) 1.983 3.772 ( 0.000 -2.847 0.000) 2.847 3.776 ( -0.000 -4.926 0.000) 4.926 3.827 ( 0.000 9.634 0.000) 9.634 3.879 ( 0.000 -4.117 0.000) 4.117 3.898 ( -0.000 -3.810 0.000) 3.810 3.933 ( 0.000 4.372 0.000) 4.372 3.989 ( 0.000 -0.559 0.000) 0.559 4.029 ( 0.000 -8.711 0.000) 8.711 4.164 ( 0.000 8.489 0.000) 8.489 4.285 ( 0.000 -2.442 0.000) 2.442 4.304 ( 0.000 4.903 0.000) 4.903 4.325 ( 0.000 10.255 0.000) 10.255 4.342 ( -0.000 3.298 0.000) 3.298 4.403 ( 0.000 -4.521 0.000) 4.521 4.514 ( 0.000 -5.756 0.000) 5.756 4.637 ( 0.000 -12.860 0.000) 12.860 4.741 ( -0.000 6.384 0.000) 6.384 4.856 ( 0.000 -1.908 0.000) 1.908 4.935 ( 0.000 4.848 0.000) 4.848 4.997 ( 0.000 5.468 0.000) 5.468 5.030 ( -0.000 -6.393 0.000) 6.393 5.107 ( 0.000 7.258 0.000) 7.258 5.116 ( 0.000 -6.563 0.000) 6.563 5.230 ( 0.000 -4.795 0.000) 4.795 5.252 ( 0.000 0.915 0.000) 0.915 5.267 ( 0.000 -0.584 0.000) 0.584 5.321 ( 0.000 8.395 0.000) 8.395 5.340 ( 0.000 2.940 0.000) 2.940 5.383 ( 0.000 -1.555 0.000) 1.555 5.499 ( 0.000 -7.810 0.000) 7.810 5.584 ( 0.000 11.071 0.000) 11.071 5.659 ( 0.000 2.257 0.000) 2.257 5.660 ( -0.000 1.863 0.000) 1.863 5.803 ( 0.000 -10.550 0.000) 10.550 5.994 ( 0.000 -0.906 0.000) 0.906 6.044 ( 0.000 -4.470 0.000) 4.470 6.600 ( 0.000 2.063 0.000) 2.063 6.608 ( 0.000 6.855 0.000) 6.855 6.645 ( 0.000 -2.332 0.000) 2.332 6.695 ( 0.000 -2.961 0.000) 2.961 6.882 ( 0.000 5.620 0.000) 5.620 7.009 ( 0.000 -6.107 0.000) 6.107 7.307 ( 0.000 0.662 0.000) 0.662 7.316 ( 0.000 -0.202 0.000) 0.202 7.530 ( 0.000 3.392 0.000) 3.392 7.583 ( 0.000 -1.650 0.000) 1.650 7.671 ( 0.000 0.442 0.000) 0.442 7.677 ( 0.000 -0.126 0.000) 0.126 8.168 ( 0.000 -0.170 0.000) 0.170 8.191 ( 0.000 -2.327 0.000) 2.327 8.708 ( -0.000 -0.951 0.000) 0.951 8.713 ( 0.000 -0.887 0.000) 0.887 8.867 ( 0.000 0.145 0.000) 0.145 8.872 ( -0.000 -0.362 0.000) 0.362 9.194 ( 0.000 5.701 0.000) 5.701 9.285 ( 0.000 10.216 0.000) 10.216 9.309 ( 0.000 -6.145 0.000) 6.145 9.421 ( 0.000 0.328 0.000) 0.328 9.441 ( 0.000 -0.514 0.000) 0.514 9.559 ( 0.000 -16.823 0.000) 16.823 10.075 ( 0.000 13.668 0.000) 13.668 10.369 ( 0.000 -15.715 0.000) 15.715 10.382 ( 0.000 15.500 0.000) 15.500 10.564 ( 0.000 1.574 0.000) 1.574 10.619 ( 0.000 -9.494 0.000) 9.494 10.630 ( 0.000 -3.401 0.000) 3.401 10.934 ( 0.000 3.603 0.000) 3.603 11.021 ( 0.000 -5.138 0.000) 5.138 11.107 ( 0.000 1.655 0.000) 1.655 11.143 ( 0.000 -1.418 0.000) 1.418 11.194 ( 0.000 23.568 0.000) 23.568 11.389 ( 0.000 11.003 0.000) 11.003 11.596 ( 0.000 -9.702 0.000) 9.702 11.639 ( 0.000 -22.875 0.000) 22.875 11.697 ( 0.000 3.065 0.000) 3.065 11.762 ( 0.000 -2.802 0.000) 2.802 12.042 ( 0.000 0.256 0.000) 0.256 12.043 ( -0.000 -0.068 0.000) 0.068 12.460 ( 0.000 5.439 0.000) 5.439 12.566 ( 0.000 -4.951 0.000) 4.951 12.600 ( 0.000 14.550 0.000) 14.550 12.824 ( 0.000 -8.553 0.000) 8.553 17.377 ( 0.000 0.832 0.000) 0.832 17.394 ( 0.000 -0.851 0.000) 0.851 18.015 ( 0.000 0.470 0.000) 0.470 18.025 ( 0.000 -0.448 0.000) 0.448 18.099 ( 0.000 10.520 0.000) 10.520 18.363 ( 0.000 -16.448 0.000) 16.448 19.192 ( 0.000 17.052 0.000) 17.052 19.475 ( 0.000 -11.882 0.000) 11.882 19.964 ( 0.000 3.114 0.000) 3.114 20.030 ( 0.000 -3.290 0.000) 3.290 20.666 ( 0.000 5.848 0.000) 5.848 20.776 ( 0.000 -4.884 0.000) 4.884 22.790 ( 0.000 0.180 0.000) 0.180 22.798 ( 0.000 -0.687 0.000) 0.687 22.827 ( 0.000 0.532 0.000) 0.532 22.833 ( 0.000 -0.074 0.000) 0.074 ======================= Grid point 27 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 0.000 26.890) 26.890 0.554 ( 0.000 0.000 28.040) 28.040 0.966 ( 0.000 0.000 44.027) 44.027 1.079 ( 0.000 0.000 13.969) 13.969 1.513 ( 0.000 0.000 10.504) 10.504 1.580 ( 0.000 0.000 5.015) 5.015 1.618 ( 0.000 0.000 6.145) 6.145 1.765 ( 0.000 0.000 15.477) 15.477 2.157 ( 0.000 0.000 2.451) 2.451 2.167 ( 0.000 0.000 3.187) 3.187 2.580 ( 0.000 0.000 2.032) 2.032 2.597 ( 0.000 0.000 -2.763) 2.763 2.635 ( 0.000 0.000 2.112) 2.112 2.670 ( 0.000 0.000 -2.012) 2.012 2.763 ( 0.000 0.000 -4.004) 4.004 2.881 ( 0.000 0.000 9.407) 9.407 2.908 ( 0.000 0.000 -2.523) 2.523 2.951 ( 0.000 0.000 1.244) 1.244 2.977 ( 0.000 0.000 -1.895) 1.895 3.005 ( 0.000 0.000 -3.133) 3.133 3.009 ( 0.000 0.000 2.550) 2.550 3.022 ( 0.000 0.000 2.949) 2.949 3.186 ( 0.000 0.000 1.002) 1.002 3.195 ( 0.000 0.000 -13.935) 13.935 3.207 ( 0.000 0.000 6.112) 6.112 3.297 ( 0.000 0.000 -3.961) 3.961 3.302 ( 0.000 0.000 12.491) 12.491 3.446 ( 0.000 0.000 -3.760) 3.760 3.448 ( 0.000 0.000 -2.710) 2.710 3.542 ( 0.000 0.000 -7.758) 7.758 3.636 ( 0.000 0.000 2.214) 2.214 3.655 ( 0.000 0.000 -4.048) 4.048 3.724 ( 0.000 0.000 -10.855) 10.855 3.803 ( 0.000 0.000 9.185) 9.185 3.830 ( 0.000 0.000 -7.616) 7.616 3.882 ( 0.000 0.000 5.074) 5.074 3.887 ( 0.000 0.000 -2.296) 2.296 4.020 ( 0.000 0.000 -0.541) 0.541 4.062 ( 0.000 0.000 -3.433) 3.433 4.144 ( 0.000 0.000 0.443) 0.443 4.155 ( 0.000 0.000 2.539) 2.539 4.221 ( 0.000 0.000 4.381) 4.381 4.295 ( 0.000 0.000 5.374) 5.374 4.331 ( 0.000 0.000 7.018) 7.018 4.340 ( 0.000 0.000 1.902) 1.902 4.389 ( 0.000 0.000 -1.269) 1.269 4.514 ( 0.000 0.000 2.999) 2.999 4.555 ( 0.000 0.000 -2.240) 2.240 4.589 ( 0.000 0.000 6.310) 6.310 4.663 ( 0.000 0.000 8.628) 8.628 4.715 ( 0.000 0.000 -5.611) 5.611 4.919 ( 0.000 0.000 -3.870) 3.870 4.932 ( 0.000 0.000 1.702) 1.702 5.091 ( 0.000 0.000 -0.512) 0.512 5.133 ( 0.000 0.000 0.416) 0.416 5.204 ( 0.000 0.000 -1.384) 1.384 5.232 ( 0.000 0.000 4.409) 4.409 5.255 ( 0.000 0.000 -1.450) 1.450 5.276 ( 0.000 0.000 0.185) 0.185 5.483 ( 0.000 0.000 -5.144) 5.144 5.498 ( 0.000 0.000 3.766) 3.766 5.541 ( 0.000 0.000 4.869) 4.869 5.612 ( 0.000 0.000 5.969) 5.969 5.666 ( 0.000 0.000 -0.693) 0.693 5.666 ( 0.000 0.000 -1.501) 1.501 5.829 ( 0.000 0.000 1.530) 1.530 5.851 ( 0.000 0.000 -4.043) 4.043 5.996 ( 0.000 0.000 2.225) 2.225 6.008 ( 0.000 0.000 0.414) 0.414 6.110 ( 0.000 0.000 -2.092) 2.092 6.410 ( 0.000 0.000 -0.988) 0.988 6.523 ( 0.000 0.000 1.598) 1.598 6.553 ( 0.000 0.000 -2.262) 2.262 6.641 ( 0.000 0.000 -3.897) 3.897 6.781 ( 0.000 0.000 1.617) 1.617 6.813 ( 0.000 0.000 -3.606) 3.606 7.251 ( 0.000 0.000 -2.348) 2.348 7.291 ( 0.000 0.000 -3.530) 3.530 7.450 ( 0.000 0.000 -3.070) 3.070 7.575 ( 0.000 0.000 -8.534) 8.534 7.655 ( 0.000 0.000 0.160) 0.160 7.732 ( 0.000 0.000 -0.944) 0.944 8.036 ( 0.000 0.000 -8.051) 8.051 8.236 ( 0.000 0.000 -6.155) 6.155 8.772 ( 0.000 0.000 11.836) 11.836 9.223 ( 0.000 0.000 6.015) 6.015 9.250 ( 0.000 0.000 -2.507) 2.507 9.306 ( 0.000 0.000 6.442) 6.442 9.316 ( 0.000 0.000 -7.618) 7.618 9.474 ( 0.000 0.000 4.496) 4.496 9.495 ( 0.000 0.000 -6.452) 6.452 9.496 ( 0.000 0.000 4.652) 4.652 9.773 ( 0.000 0.000 -2.967) 2.967 9.860 ( 0.000 0.000 3.834) 3.834 9.867 ( 0.000 0.000 10.457) 10.457 10.000 ( 0.000 0.000 3.530) 3.530 10.059 ( 0.000 0.000 7.246) 7.246 10.378 ( 0.000 0.000 -2.441) 2.441 10.565 ( 0.000 0.000 -3.799) 3.799 10.655 ( 0.000 0.000 2.723) 2.723 10.656 ( 0.000 0.000 -0.014) 0.014 10.921 ( 0.000 0.000 -1.820) 1.820 11.060 ( 0.000 0.000 2.974) 2.974 11.224 ( 0.000 0.000 4.147) 4.147 11.344 ( 0.000 0.000 1.309) 1.309 11.379 ( 0.000 0.000 8.962) 8.962 11.464 ( 0.000 0.000 -9.133) 9.133 11.545 ( 0.000 0.000 6.363) 6.363 11.617 ( 0.000 0.000 3.238) 3.238 12.025 ( 0.000 0.000 1.019) 1.019 12.101 ( 0.000 0.000 -6.695) 6.695 12.142 ( 0.000 0.000 -7.933) 7.933 12.506 ( 0.000 0.000 -5.412) 5.412 12.535 ( 0.000 0.000 3.968) 3.968 12.761 ( 0.000 0.000 -6.999) 6.999 12.920 ( 0.000 0.000 -7.983) 7.983 17.488 ( 0.000 0.000 10.701) 10.701 18.031 ( 0.000 0.000 -0.050) 0.050 18.098 ( 0.000 0.000 3.825) 3.825 18.620 ( 0.000 0.000 1.761) 1.761 18.633 ( 0.000 0.000 0.356) 0.356 18.644 ( 0.000 0.000 0.310) 0.310 18.762 ( 0.000 0.000 -1.145) 1.145 18.978 ( 0.000 0.000 -0.201) 0.201 19.209 ( 0.000 0.000 -0.573) 0.573 19.316 ( 0.000 0.000 -10.593) 10.593 19.459 ( 0.000 0.000 -3.820) 3.820 20.312 ( 0.000 0.000 -16.027) 16.027 22.837 ( 0.000 0.000 1.722) 1.722 22.868 ( 0.000 0.000 1.705) 1.705 22.953 ( 0.000 0.000 0.210) 0.210 23.016 ( 0.000 0.000 0.132) 0.132 ======================= Grid point 28 (12/40) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 19.175 0.000 13.890) 23.677 0.661 ( 11.613 0.000 21.055) 24.045 1.211 ( 19.113 0.000 14.746) 24.140 1.524 ( 35.032 0.000 19.082) 39.892 1.572 ( 7.561 0.000 4.459) 8.778 1.766 ( 14.117 0.000 9.883) 17.233 1.850 ( 20.559 0.000 0.713) 20.572 1.855 ( 9.947 0.000 18.093) 20.647 2.145 ( -2.450 0.000 2.401) 3.430 2.165 ( 0.888 0.000 3.354) 3.469 2.519 ( -2.778 0.000 2.866) 3.992 2.561 ( -1.274 0.000 3.035) 3.292 2.619 ( -1.901 0.000 2.335) 3.011 2.672 ( -1.955 0.000 -1.691) 2.585 2.745 ( -0.505 0.000 -5.759) 5.781 2.863 ( -1.112 0.000 6.164) 6.263 2.886 ( -3.157 0.000 -3.944) 5.052 2.973 ( -0.402 0.000 4.427) 4.445 2.980 ( 1.190 0.000 -2.389) 2.668 3.024 ( -2.677 0.000 3.157) 4.139 3.032 ( 2.303 0.000 0.651) 2.393 3.132 ( 4.613 0.000 -3.150) 5.586 3.136 ( 3.872 0.000 1.222) 4.060 3.166 ( -5.670 0.000 7.845) 9.680 3.209 ( 1.246 0.000 -7.217) 7.323 3.286 ( 0.406 0.000 10.444) 10.452 3.311 ( -10.026 0.000 -2.629) 10.365 3.314 ( -2.213 0.000 -2.787) 3.559 3.445 ( 2.601 0.000 -3.854) 4.649 3.477 ( -1.980 0.000 -4.379) 4.806 3.593 ( -4.701 0.000 -2.036) 5.123 3.660 ( -0.555 0.000 0.053) 0.557 3.754 ( -1.548 0.000 0.185) 1.559 3.759 ( 1.493 0.000 -6.188) 6.366 3.786 ( -9.618 0.000 -6.297) 11.495 3.788 ( -7.988 0.000 1.687) 8.165 3.901 ( 4.625 0.000 2.061) 5.063 3.998 ( -3.520 0.000 -4.001) 5.329 4.101 ( 1.753 0.000 1.865) 2.560 4.113 ( -0.512 0.000 2.835) 2.880 4.144 ( -4.147 0.000 4.833) 6.368 4.227 ( -2.303 0.000 4.177) 4.770 4.274 ( -1.006 0.000 -1.990) 2.230 4.293 ( 4.042 0.000 6.850) 7.953 4.398 ( -2.236 0.000 7.540) 7.865 4.403 ( -0.511 0.000 -2.741) 2.789 4.519 ( -0.002 0.000 1.787) 1.787 4.520 ( 1.259 0.000 2.976) 3.231 4.584 ( -0.452 0.000 7.098) 7.112 4.676 ( 3.733 0.000 -2.415) 4.446 4.800 ( -7.612 0.000 -2.157) 7.912 4.885 ( 3.128 0.000 1.573) 3.501 4.922 ( 3.524 0.000 -7.262) 8.072 5.014 ( -2.295 0.000 7.572) 7.913 5.076 ( -8.428 0.000 3.189) 9.011 5.178 ( -4.060 0.000 -1.950) 4.504 5.191 ( 4.929 0.000 -5.621) 7.476 5.255 ( -1.407 0.000 5.450) 5.629 5.404 ( 8.249 0.000 1.359) 8.360 5.449 ( -3.240 0.000 4.166) 5.278 5.457 ( -9.343 0.000 2.644) 9.710 5.480 ( -3.595 0.000 -3.680) 5.145 5.540 ( -0.150 0.000 4.278) 4.281 5.664 ( 1.354 0.000 0.014) 1.354 5.690 ( 1.301 0.000 -0.497) 1.393 5.831 ( -2.711 0.000 -2.411) 3.628 5.858 ( 1.618 0.000 -1.004) 1.904 5.902 ( -10.291 0.000 1.528) 10.404 6.009 ( 1.739 0.000 1.354) 2.204 6.077 ( -3.177 0.000 -1.567) 3.543 6.412 ( -0.513 0.000 -1.913) 1.981 6.530 ( 0.509 0.000 0.577) 0.769 6.634 ( 3.076 0.000 -12.203) 12.585 6.643 ( 0.223 0.000 -3.869) 3.876 6.771 ( -2.847 0.000 -0.575) 2.905 6.806 ( 2.652 0.000 1.940) 3.285 7.252 ( -0.193 0.000 -3.016) 3.023 7.353 ( 5.587 0.000 -3.904) 6.816 7.487 ( 3.419 0.000 -3.432) 4.845 7.537 ( -3.958 0.000 -7.845) 8.787 7.638 ( -1.536 0.000 0.457) 1.603 7.721 ( -0.615 0.000 0.215) 0.651 8.034 ( 0.175 0.000 -7.769) 7.771 8.229 ( -0.593 0.000 -5.604) 5.636 8.762 ( -0.782 0.000 10.735) 10.764 9.109 ( -9.541 0.000 11.676) 15.079 9.262 ( 2.056 0.000 1.380) 2.476 9.301 ( -2.492 0.000 -6.549) 7.007 9.341 ( -0.710 0.000 2.054) 2.173 9.393 ( -4.720 0.000 2.898) 5.538 9.446 ( -7.478 0.000 7.796) 10.803 9.565 ( 1.680 0.000 0.136) 1.686 9.682 ( -5.202 0.000 10.501) 11.718 9.778 ( -7.645 0.000 7.684) 10.839 9.921 ( 13.769 0.000 -4.912) 14.619 9.953 ( -8.680 0.000 4.043) 9.576 10.100 ( 18.524 0.000 4.120) 18.976 10.388 ( -12.943 0.000 -0.376) 12.948 10.546 ( 7.373 0.000 -6.481) 9.816 10.608 ( -1.279 0.000 6.023) 6.157 10.751 ( 3.970 0.000 -1.128) 4.127 10.953 ( -1.920 0.000 8.270) 8.490 11.028 ( 4.175 0.000 0.280) 4.185 11.277 ( 7.651 0.000 1.072) 7.726 11.319 ( -4.853 0.000 5.972) 7.695 11.422 ( 2.166 0.000 4.400) 4.904 11.498 ( -0.769 0.000 4.096) 4.168 11.545 ( -0.706 0.000 -3.406) 3.479 11.663 ( 5.913 0.000 -5.877) 8.337 11.940 ( -4.716 0.000 -1.457) 4.936 12.007 ( -7.781 0.000 -6.133) 9.908 12.270 ( 5.523 0.000 -12.652) 13.805 12.495 ( -4.032 0.000 1.771) 4.404 12.570 ( 5.490 0.000 -5.165) 7.538 12.673 ( -9.044 0.000 -6.482) 11.127 12.891 ( -5.269 0.000 -11.006) 12.202 17.479 ( -0.680 0.000 9.687) 9.711 17.879 ( -30.091 0.000 29.490) 42.132 18.026 ( -0.669 0.000 -0.273) 0.723 18.089 ( -0.776 0.000 3.390) 3.478 18.367 ( -11.459 0.000 3.333) 11.934 18.699 ( -5.294 0.000 -0.560) 5.324 18.806 ( 14.006 0.000 -0.044) 14.006 19.064 ( 16.959 0.000 2.259) 17.109 19.310 ( -2.876 0.000 -7.748) 8.264 19.609 ( 27.826 0.000 -4.833) 28.243 20.181 ( -3.737 0.000 -15.953) 16.385 20.292 ( 23.125 0.000 -29.830) 37.744 22.839 ( 0.092 0.000 1.419) 1.422 22.863 ( -0.545 0.000 1.411) 1.512 22.937 ( -1.594 0.000 0.209) 1.608 22.973 ( -3.985 0.000 0.318) 3.998 ======================= Grid point 29 (13/40) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 17.830 0.000 11.529) 21.232 1.091 ( 22.359 0.000 6.919) 23.405 1.576 ( 15.376 0.000 -1.515) 15.451 1.746 ( 8.919 0.000 0.985) 8.973 1.961 ( 10.210 0.000 4.811) 11.286 2.012 ( 8.579 0.000 4.065) 9.494 2.081 ( -2.424 0.000 3.291) 4.088 2.199 ( 3.222 0.000 4.746) 5.736 2.266 ( 19.163 0.000 -4.387) 19.659 2.349 ( 31.561 0.000 18.068) 36.366 2.490 ( -0.256 0.000 7.472) 7.476 2.554 ( -4.086 0.000 4.128) 5.809 2.565 ( 0.942 0.000 4.674) 4.768 2.651 ( 2.429 0.000 4.851) 5.425 2.764 ( -0.376 0.000 1.747) 1.787 2.805 ( -2.168 0.000 -8.808) 9.071 2.852 ( -7.934 0.000 7.562) 10.961 2.861 ( 1.589 0.000 2.835) 3.249 2.979 ( -5.246 0.000 3.995) 6.594 3.012 ( -3.480 0.000 -1.856) 3.945 3.017 ( 1.779 0.000 3.980) 4.359 3.095 ( 0.958 0.000 1.133) 1.483 3.104 ( -2.102 0.000 -6.244) 6.589 3.140 ( -6.004 0.000 -3.698) 7.052 3.151 ( -1.009 0.000 -0.456) 1.107 3.256 ( -0.167 0.000 -0.135) 0.215 3.338 ( 6.191 0.000 4.527) 7.670 3.409 ( 7.908 0.000 -1.175) 7.995 3.452 ( -8.836 0.000 -6.553) 11.001 3.487 ( 0.407 0.000 -3.290) 3.315 3.545 ( 1.770 0.000 -1.602) 2.387 3.558 ( -8.798 0.000 -6.275) 10.806 3.655 ( 0.309 0.000 0.581) 0.658 3.661 ( -2.290 0.000 -2.875) 3.676 3.782 ( 2.514 0.000 2.471) 3.525 3.792 ( 5.251 0.000 -0.018) 5.251 3.892 ( -5.848 0.000 2.634) 6.414 3.997 ( 4.042 0.000 2.678) 4.849 4.057 ( -3.581 0.000 4.285) 5.584 4.077 ( -7.544 0.000 4.657) 8.866 4.121 ( 2.349 0.000 4.775) 5.322 4.188 ( -3.856 0.000 6.304) 7.389 4.216 ( 1.484 0.000 3.207) 3.533 4.274 ( -6.040 0.000 4.182) 7.347 4.356 ( -2.395 0.000 3.932) 4.604 4.399 ( 1.873 0.000 -1.247) 2.250 4.502 ( -13.719 0.000 -0.795) 13.742 4.534 ( -0.683 0.000 4.320) 4.373 4.574 ( -0.435 0.000 6.511) 6.525 4.617 ( 2.708 0.000 0.170) 2.714 4.721 ( 1.067 0.000 -4.369) 4.498 4.942 ( -7.747 0.000 -2.134) 8.035 4.953 ( 0.949 0.000 5.344) 5.428 5.032 ( 6.999 0.000 -2.306) 7.369 5.048 ( -5.489 0.000 -0.177) 5.492 5.078 ( 6.944 0.000 -2.505) 7.382 5.230 ( -5.963 0.000 4.371) 7.394 5.262 ( 2.160 0.000 -2.450) 3.266 5.268 ( -5.528 0.000 -2.491) 6.063 5.391 ( -5.335 0.000 -2.999) 6.120 5.401 ( -1.554 0.000 -0.192) 1.566 5.516 ( 1.199 0.000 0.735) 1.406 5.553 ( 2.057 0.000 3.293) 3.883 5.586 ( -10.554 0.000 6.261) 12.272 5.677 ( -12.142 0.000 -2.181) 12.337 5.697 ( -1.109 0.000 -0.223) 1.131 5.791 ( -1.318 0.000 -0.375) 1.370 5.858 ( -0.764 0.000 -2.359) 2.479 6.002 ( -2.728 0.000 -1.508) 3.117 6.067 ( 2.424 0.000 -1.310) 2.755 6.394 ( 0.027 0.000 -3.934) 3.934 6.543 ( 0.805 0.000 -0.291) 0.856 6.648 ( 0.164 0.000 -3.480) 3.484 6.657 ( -0.343 0.000 -9.802) 9.808 6.754 ( 1.788 0.000 1.324) 2.225 6.888 ( 5.814 0.000 1.888) 6.113 7.247 ( -0.043 0.000 -3.959) 3.959 7.429 ( -6.472 0.000 -5.859) 8.730 7.474 ( 5.810 0.000 -4.633) 7.431 7.560 ( 3.518 0.000 -4.133) 5.427 7.602 ( -1.857 0.000 1.666) 2.495 7.707 ( -1.021 0.000 3.010) 3.179 8.051 ( 1.493 0.000 -7.380) 7.529 8.221 ( -0.108 0.000 -3.790) 3.791 8.749 ( -0.296 0.000 8.013) 8.019 8.926 ( -7.989 0.000 10.458) 13.160 9.094 ( -12.506 0.000 11.203) 16.791 9.199 ( -6.742 0.000 -1.937) 7.015 9.327 ( -3.353 0.000 6.707) 7.498 9.346 ( -3.838 0.000 6.635) 7.664 9.456 ( 11.322 0.000 -1.977) 11.493 9.528 ( -5.466 0.000 -0.607) 5.500 9.649 ( -4.316 0.000 7.597) 8.737 9.764 ( 6.800 0.000 0.577) 6.824 9.775 ( -9.532 0.000 4.911) 10.723 10.167 ( -8.008 0.000 -0.926) 8.061 10.193 ( 12.094 0.000 -5.804) 13.415 10.470 ( 17.142 0.000 2.391) 17.308 10.584 ( -0.413 0.000 5.114) 5.131 10.655 ( 5.119 0.000 -2.749) 5.810 10.814 ( 2.098 0.000 0.198) 2.107 10.986 ( 3.419 0.000 1.924) 3.923 11.037 ( -2.243 0.000 6.600) 6.971 11.196 ( -10.554 0.000 3.164) 11.018 11.243 ( -2.058 0.000 5.922) 6.270 11.519 ( -0.760 0.000 -0.897) 1.176 11.577 ( 13.195 0.000 -1.434) 13.273 11.623 ( 7.948 0.000 -0.036) 7.948 11.671 ( -8.028 0.000 -1.074) 8.100 11.884 ( -2.585 0.000 -6.857) 7.328 11.925 ( 2.428 0.000 -2.214) 3.286 12.292 ( -2.653 0.000 -10.391) 10.724 12.419 ( -13.134 0.000 -5.187) 14.121 12.419 ( -4.660 0.000 -3.476) 5.813 12.696 ( 6.363 0.000 -5.554) 8.446 12.734 ( -9.085 0.000 -8.592) 12.504 17.467 ( -0.490 0.000 8.018) 8.033 17.567 ( -7.361 0.000 16.839) 18.377 18.001 ( -1.910 0.000 -1.440) 2.392 18.072 ( -0.888 0.000 2.682) 2.826 18.201 ( -5.723 0.000 6.018) 8.305 18.615 ( -2.862 0.000 -1.446) 3.207 19.000 ( 0.922 0.000 -3.519) 3.638 19.366 ( 11.232 0.000 -5.949) 12.710 19.450 ( 20.391 0.000 1.638) 20.457 19.979 ( -9.420 0.000 -8.184) 12.479 20.115 ( 22.192 0.000 -6.753) 23.197 20.613 ( 9.308 0.000 -18.743) 20.927 22.836 ( -0.474 0.000 0.712) 0.855 22.846 ( -1.124 0.000 0.705) 1.327 22.886 ( -4.410 0.000 0.573) 4.447 22.896 ( -2.431 0.000 0.174) 2.437 ======================= Grid point 30 (14/40) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 14.048 0.000 6.045) 15.293 1.431 ( 10.553 0.000 16.517) 19.601 1.741 ( 1.016 0.000 -6.700) 6.777 1.855 ( 1.266 0.000 0.178) 1.279 2.041 ( 5.443 0.000 3.770) 6.621 2.148 ( 7.558 0.000 1.126) 7.641 2.188 ( 8.504 0.000 -0.418) 8.515 2.258 ( 3.104 0.000 5.223) 6.076 2.383 ( -8.979 0.000 7.679) 11.815 2.395 ( -3.082 0.000 2.603) 4.034 2.491 ( -2.485 0.000 -0.781) 2.605 2.574 ( 4.665 0.000 2.413) 5.252 2.594 ( -1.495 0.000 7.965) 8.105 2.720 ( -2.829 0.000 -0.559) 2.884 2.758 ( 0.635 0.000 1.428) 1.563 2.837 ( -2.039 0.000 -7.928) 8.186 2.867 ( -9.150 0.000 -1.349) 9.249 2.921 ( -3.597 0.000 -7.031) 7.898 2.947 ( -1.327 0.000 -3.907) 4.126 3.004 ( 12.211 0.000 3.454) 12.690 3.053 ( 4.800 0.000 9.647) 10.775 3.076 ( 11.876 0.000 3.419) 12.359 3.113 ( 0.508 0.000 -0.096) 0.517 3.151 ( 8.407 0.000 -2.351) 8.730 3.224 ( 3.432 0.000 -1.268) 3.659 3.306 ( 8.328 0.000 2.627) 8.732 3.336 ( -0.503 0.000 -5.700) 5.722 3.385 ( -6.067 0.000 -2.442) 6.540 3.391 ( 0.189 0.000 -0.336) 0.386 3.479 ( 1.370 0.000 -2.130) 2.533 3.497 ( -6.137 0.000 -3.405) 7.019 3.539 ( 5.726 0.000 -1.426) 5.901 3.646 ( -6.773 0.000 1.929) 7.043 3.723 ( 5.532 0.000 -1.703) 5.789 3.764 ( -2.295 0.000 1.135) 2.560 3.874 ( 1.552 0.000 -0.133) 1.558 3.919 ( 2.012 0.000 6.557) 6.859 3.940 ( -1.370 0.000 7.615) 7.737 3.996 ( -2.005 0.000 0.635) 2.103 4.034 ( 1.343 0.000 4.704) 4.892 4.107 ( -5.477 0.000 6.589) 8.569 4.165 ( -3.332 0.000 4.666) 5.734 4.179 ( 0.668 0.000 0.159) 0.687 4.234 ( -10.411 0.000 3.327) 10.929 4.282 ( 3.035 0.000 3.078) 4.323 4.377 ( -3.799 0.000 3.276) 5.016 4.412 ( 7.919 0.000 5.508) 9.646 4.501 ( 0.381 0.000 5.787) 5.800 4.545 ( -3.922 0.000 6.239) 7.369 4.697 ( 5.265 0.000 -0.735) 5.316 4.764 ( 3.924 0.000 -1.856) 4.341 4.787 ( -5.905 0.000 -1.020) 5.992 4.964 ( -5.040 0.000 -1.148) 5.169 4.965 ( 0.645 0.000 4.131) 4.181 5.058 ( -6.034 0.000 -0.899) 6.101 5.161 ( 4.408 0.000 -0.292) 4.417 5.190 ( 3.749 0.000 -3.734) 5.291 5.218 ( -3.526 0.000 3.692) 5.105 5.253 ( -3.608 0.000 -2.486) 4.382 5.311 ( -3.083 0.000 -1.338) 3.361 5.382 ( -0.753 0.000 -1.694) 1.854 5.386 ( -9.042 0.000 2.559) 9.397 5.436 ( -8.946 0.000 0.608) 8.967 5.483 ( -2.295 0.000 3.420) 4.119 5.569 ( -0.455 0.000 1.474) 1.542 5.645 ( -3.259 0.000 -1.988) 3.817 5.717 ( -5.836 0.000 -0.199) 5.839 5.857 ( 0.358 0.000 -3.520) 3.538 5.991 ( 1.620 0.000 -1.795) 2.417 6.085 ( -0.709 0.000 -2.904) 2.990 6.432 ( 2.922 0.000 -3.931) 4.898 6.559 ( 0.738 0.000 -0.676) 1.000 6.644 ( -0.478 0.000 -7.729) 7.744 6.646 ( -0.349 0.000 -2.803) 2.824 6.813 ( 3.115 0.000 1.365) 3.401 7.010 ( 5.658 0.000 1.030) 5.751 7.255 ( 0.789 0.000 -4.767) 4.832 7.318 ( -4.233 0.000 -3.685) 5.612 7.519 ( -1.536 0.000 -2.125) 2.622 7.607 ( 2.697 0.000 0.024) 2.697 7.611 ( 1.575 0.000 -4.782) 5.035 7.684 ( -1.195 0.000 5.663) 5.788 8.083 ( 1.558 0.000 -6.812) 6.988 8.223 ( 0.063 0.000 -1.398) 1.400 8.769 ( 2.974 0.000 4.062) 5.035 8.818 ( -3.010 0.000 8.395) 8.918 8.906 ( -6.848 0.000 8.426) 10.858 9.060 ( -8.161 0.000 -0.038) 8.161 9.244 ( -4.143 0.000 8.175) 9.165 9.267 ( -3.615 0.000 5.594) 6.660 9.425 ( -4.052 0.000 -0.586) 4.094 9.576 ( -3.439 0.000 10.513) 11.061 9.621 ( -4.918 0.000 10.292) 11.407 9.677 ( 9.643 0.000 -3.133) 10.139 9.874 ( 3.914 0.000 -0.688) 3.974 10.084 ( -1.615 0.000 -5.169) 5.415 10.359 ( 5.015 0.000 -5.847) 7.702 10.601 ( 1.690 0.000 0.685) 1.823 10.682 ( 4.594 0.000 -4.734) 6.596 10.815 ( 11.550 0.000 6.245) 13.130 10.824 ( -0.625 0.000 3.729) 3.781 10.934 ( -6.427 0.000 9.609) 11.560 11.059 ( 4.416 0.000 -2.175) 4.923 11.104 ( 0.294 0.000 0.813) 0.864 11.219 ( -2.067 0.000 7.376) 7.660 11.436 ( -13.510 0.000 0.392) 13.516 11.551 ( 4.250 0.000 -2.215) 4.793 11.736 ( 3.613 0.000 -2.284) 4.275 11.790 ( 7.212 0.000 -3.792) 8.148 11.810 ( -6.266 0.000 -2.257) 6.661 11.989 ( 3.115 0.000 -0.010) 3.115 12.141 ( -11.120 0.000 -4.658) 12.056 12.263 ( 1.148 0.000 -10.282) 10.346 12.379 ( -2.485 0.000 -4.839) 5.440 12.586 ( -5.558 0.000 -8.072) 9.800 12.800 ( 3.875 0.000 -6.415) 7.495 17.461 ( -0.092 0.000 7.177) 7.177 17.487 ( -2.025 0.000 9.964) 10.168 17.961 ( -1.749 0.000 -2.303) 2.892 18.058 ( -0.564 0.000 2.313) 2.381 18.129 ( -2.054 0.000 7.043) 7.337 18.579 ( -1.028 0.000 -2.405) 2.615 18.944 ( -3.591 0.000 -4.666) 5.887 19.516 ( 0.289 0.000 -9.865) 9.870 19.795 ( 13.621 0.000 0.844) 13.647 19.954 ( 7.160 0.000 -0.748) 7.199 20.440 ( 11.050 0.000 -6.033) 12.590 20.718 ( 2.275 0.000 -11.306) 11.533 22.816 ( -2.475 0.000 0.456) 2.517 22.821 ( -0.884 0.000 0.001) 0.884 22.823 ( -1.112 0.000 0.075) 1.115 22.851 ( -1.877 0.000 0.020) 1.877 ======================= Grid point 31 (15/40) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 0.000 0.000 4.139) 4.139 1.516 ( 0.000 0.000 22.818) 22.818 1.720 ( 0.000 0.000 -3.943) 3.943 1.849 ( 0.000 0.000 -1.278) 1.278 2.159 ( 0.000 0.000 5.929) 5.929 2.223 ( -0.000 0.000 2.341) 2.341 2.242 ( 0.000 0.000 9.798) 9.798 2.276 ( 0.000 0.000 11.458) 11.458 2.337 ( 0.000 0.000 1.314) 1.314 2.419 ( 0.000 0.000 -5.963) 5.963 2.462 ( 0.000 0.000 -7.438) 7.438 2.575 ( 0.000 0.000 8.778) 8.778 2.598 ( 0.000 0.000 0.335) 0.335 2.647 ( -0.000 0.000 -4.900) 4.900 2.715 ( 0.000 0.000 -3.402) 3.402 2.776 ( 0.000 0.000 -7.389) 7.389 2.793 ( 0.000 0.000 3.697) 3.697 2.882 ( 0.000 0.000 -4.237) 4.237 2.922 ( 0.000 0.000 -3.400) 3.400 3.107 ( 0.000 0.000 -0.378) 0.378 3.108 ( 0.000 0.000 1.163) 1.163 3.137 ( 0.000 0.000 1.620) 1.620 3.226 ( 0.000 0.000 -7.517) 7.517 3.259 ( 0.000 0.000 -2.237) 2.237 3.270 ( -0.000 0.000 -1.335) 1.335 3.295 ( 0.000 0.000 -3.309) 3.309 3.359 ( -0.000 0.000 1.309) 1.309 3.370 ( 0.000 0.000 -0.797) 0.797 3.411 ( 0.000 0.000 -1.700) 1.700 3.479 ( 0.000 0.000 -5.949) 5.949 3.500 ( 0.000 0.000 2.470) 2.470 3.521 ( 0.000 0.000 -5.773) 5.773 3.719 ( 0.000 0.000 9.264) 9.264 3.745 ( -0.000 0.000 1.507) 1.507 3.802 ( -0.000 0.000 -0.244) 0.244 3.830 ( 0.000 0.000 5.276) 5.276 3.893 ( 0.000 0.000 0.826) 0.826 3.912 ( 0.000 0.000 1.956) 1.956 3.956 ( -0.000 0.000 5.735) 5.735 4.082 ( 0.000 0.000 4.310) 4.310 4.089 ( 0.000 0.000 6.856) 6.856 4.108 ( 0.000 0.000 3.759) 3.759 4.122 ( 0.000 0.000 8.693) 8.693 4.222 ( 0.000 0.000 -1.364) 1.364 4.282 ( 0.000 0.000 5.280) 5.280 4.314 ( 0.000 0.000 3.538) 3.538 4.406 ( 0.000 0.000 7.123) 7.123 4.454 ( 0.000 0.000 2.278) 2.278 4.670 ( 0.000 0.000 7.879) 7.879 4.742 ( 0.000 0.000 1.522) 1.522 4.764 ( 0.000 0.000 -3.628) 3.628 4.890 ( 0.000 0.000 2.755) 2.755 4.897 ( -0.000 0.000 5.054) 5.054 4.965 ( 0.000 0.000 -2.848) 2.848 4.972 ( 0.000 0.000 2.948) 2.948 5.066 ( -0.000 0.000 -1.871) 1.871 5.189 ( 0.000 0.000 -1.831) 1.831 5.223 ( 0.000 0.000 -0.119) 0.119 5.251 ( -0.000 0.000 0.490) 0.490 5.262 ( 0.000 0.000 -0.418) 0.418 5.270 ( 0.000 0.000 -1.156) 1.156 5.360 ( 0.000 0.000 -3.391) 3.391 5.401 ( 0.000 0.000 4.606) 4.606 5.489 ( 0.000 0.000 5.379) 5.379 5.542 ( 0.000 0.000 -2.250) 2.250 5.613 ( 0.000 0.000 -1.538) 1.538 5.636 ( 0.000 0.000 -0.441) 0.441 5.860 ( 0.000 0.000 -4.234) 4.234 6.033 ( 0.000 0.000 -1.221) 1.221 6.055 ( -0.000 0.000 -3.906) 3.906 6.466 ( 0.000 0.000 -3.627) 3.627 6.567 ( 0.000 0.000 -0.760) 0.760 6.640 ( 0.000 0.000 -8.056) 8.056 6.641 ( 0.000 0.000 -2.472) 2.472 6.847 ( 0.000 0.000 1.846) 1.846 7.070 ( 0.000 0.000 0.256) 0.256 7.266 ( 0.000 0.000 -5.095) 5.095 7.278 ( 0.000 0.000 -2.478) 2.478 7.494 ( 0.000 0.000 -0.587) 0.587 7.625 ( 0.000 0.000 -5.091) 5.091 7.642 ( 0.000 0.000 -1.285) 1.285 7.668 ( 0.000 0.000 6.809) 6.809 8.102 ( 0.000 0.000 -6.635) 6.635 8.221 ( 0.000 0.000 -0.128) 0.128 8.799 ( 0.000 0.000 6.703) 6.703 8.830 ( 0.000 0.000 8.231) 8.231 8.878 ( -0.000 0.000 0.135) 0.135 8.889 ( 0.000 0.000 2.642) 2.642 9.205 ( 0.000 0.000 7.562) 7.562 9.228 ( 0.000 0.000 5.206) 5.206 9.384 ( 0.000 0.000 0.385) 0.385 9.541 ( 0.000 0.000 11.747) 11.747 9.577 ( 0.000 0.000 11.963) 11.963 9.778 ( 0.000 0.000 -3.584) 3.584 9.911 ( 0.000 0.000 -1.248) 1.248 10.072 ( 0.000 0.000 -6.715) 6.715 10.405 ( 0.000 0.000 -5.759) 5.759 10.623 ( 0.000 0.000 -1.882) 1.882 10.723 ( 0.000 0.000 -5.776) 5.776 10.819 ( 0.000 0.000 4.475) 4.475 10.859 ( 0.000 0.000 11.402) 11.402 10.999 ( 0.000 0.000 7.702) 7.702 11.120 ( 0.000 0.000 0.429) 0.429 11.121 ( 0.000 0.000 -0.850) 0.850 11.169 ( 0.000 0.000 7.628) 7.628 11.242 ( -0.000 0.000 -2.011) 2.011 11.637 ( 0.000 0.000 -2.474) 2.474 11.703 ( 0.000 0.000 -0.535) 0.535 11.757 ( 0.000 0.000 -1.905) 1.905 11.861 ( 0.000 0.000 -5.030) 5.030 12.003 ( 0.000 0.000 -4.265) 4.265 12.054 ( 0.000 0.000 0.476) 0.476 12.306 ( 0.000 0.000 -8.688) 8.688 12.329 ( 0.000 0.000 -6.327) 6.327 12.529 ( 0.000 0.000 -8.184) 8.184 12.838 ( 0.000 0.000 -6.765) 6.765 17.464 ( 0.000 0.000 9.042) 9.042 17.466 ( 0.000 0.000 5.925) 5.925 17.943 ( 0.000 0.000 -2.394) 2.394 18.052 ( 0.000 0.000 2.186) 2.186 18.111 ( 0.000 0.000 7.035) 7.035 18.570 ( 0.000 0.000 -2.754) 2.754 18.906 ( 0.000 0.000 -4.638) 4.638 19.494 ( 0.000 0.000 -9.865) 9.865 19.934 ( 0.000 0.000 0.450) 0.450 20.060 ( 0.000 0.000 -0.229) 0.229 20.547 ( 0.000 0.000 -5.343) 5.343 20.733 ( 0.000 0.000 -8.829) 8.829 22.792 ( 0.000 0.000 0.344) 0.344 22.811 ( 0.000 0.000 -0.222) 0.222 22.811 ( 0.000 0.000 -0.194) 0.194 22.831 ( 0.000 0.000 -0.123) 0.123 ======================= Grid point 36 (16/40) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 0.000 12.698 21.504) 24.973 0.814 ( 0.000 12.045 20.294) 23.600 0.946 ( 0.000 -3.598 15.104) 15.527 1.260 ( 0.000 -21.604 15.571) 26.631 1.356 ( 0.000 36.109 31.118) 47.667 1.560 ( 0.000 3.276 5.553) 6.447 1.601 ( 0.000 -1.048 2.664) 2.862 1.996 ( 0.000 10.765 9.735) 14.514 2.112 ( 0.000 -33.093 9.909) 34.545 2.131 ( 0.000 -4.163 5.975) 7.282 2.317 ( 0.000 1.530 7.623) 7.775 2.519 ( 0.000 -9.568 1.226) 9.647 2.589 ( 0.000 -1.955 1.158) 2.273 2.593 ( 0.000 -1.530 0.590) 1.639 2.722 ( 0.000 1.106 -4.142) 4.287 2.757 ( 0.000 -2.175 -9.062) 9.319 2.892 ( 0.000 -0.625 3.737) 3.789 2.894 ( 0.000 -1.084 3.368) 3.538 2.991 ( 0.000 1.874 -1.781) 2.586 3.021 ( 0.000 -0.913 -2.110) 2.299 3.064 ( 0.000 5.051 -2.405) 5.594 3.107 ( 0.000 3.905 1.806) 4.302 3.166 ( 0.000 -1.800 0.802) 1.970 3.170 ( 0.000 -3.766 -6.004) 7.088 3.283 ( 0.000 0.991 3.792) 3.919 3.291 ( 0.000 -0.312 11.919) 11.923 3.420 ( 0.000 1.404 -8.930) 9.040 3.440 ( 0.000 -0.240 -7.590) 7.594 3.573 ( 0.000 8.552 -0.183) 8.554 3.581 ( 0.000 2.384 -2.991) 3.825 3.672 ( 0.000 -5.434 -7.364) 9.152 3.681 ( 0.000 -0.592 -9.728) 9.746 3.719 ( 0.000 -0.530 1.233) 1.342 3.794 ( 0.000 -2.272 1.159) 2.550 3.867 ( 0.000 6.958 -1.712) 7.165 3.872 ( 0.000 1.983 -2.230) 2.984 3.910 ( 0.000 9.854 2.516) 10.170 4.034 ( 0.000 -3.565 5.123) 6.241 4.096 ( 0.000 4.576 -6.316) 7.799 4.187 ( 0.000 -1.547 1.978) 2.511 4.202 ( 0.000 7.183 -1.868) 7.422 4.218 ( 0.000 2.920 -0.711) 3.005 4.289 ( 0.000 -0.496 0.087) 0.503 4.292 ( 0.000 -3.605 -1.722) 3.995 4.398 ( 0.000 3.129 8.275) 8.847 4.406 ( 0.000 3.539 4.604) 5.807 4.522 ( 0.000 -1.850 5.494) 5.798 4.528 ( 0.000 2.058 3.866) 4.380 4.603 ( 0.000 -3.907 3.461) 5.219 4.658 ( 0.000 -7.965 -3.198) 8.583 4.676 ( 0.000 6.510 4.251) 7.775 4.862 ( 0.000 -16.201 8.271) 18.190 4.969 ( 0.000 5.046 -0.753) 5.102 5.044 ( 0.000 4.022 -0.986) 4.141 5.073 ( 0.000 0.409 -0.861) 0.953 5.148 ( 0.000 -5.043 -6.150) 7.953 5.250 ( 0.000 -6.010 0.994) 6.091 5.267 ( 0.000 3.612 1.683) 3.984 5.320 ( 0.000 -2.570 2.006) 3.260 5.323 ( 0.000 -10.332 3.383) 10.871 5.368 ( 0.000 5.361 0.476) 5.382 5.474 ( 0.000 -6.656 1.676) 6.864 5.650 ( 0.000 2.446 8.742) 9.078 5.689 ( 0.000 0.690 5.639) 5.681 5.795 ( 0.000 6.776 -4.262) 8.005 5.797 ( 0.000 3.612 0.091) 3.614 5.900 ( 0.000 1.490 0.372) 1.536 5.952 ( 0.000 -4.183 2.805) 5.037 6.108 ( 0.000 1.754 -4.931) 5.234 6.109 ( 0.000 0.071 -2.360) 2.361 6.449 ( 0.000 3.275 -1.776) 3.726 6.503 ( 0.000 -2.104 0.072) 2.106 6.546 ( 0.000 0.816 -1.235) 1.480 6.591 ( 0.000 -3.643 -3.360) 4.956 6.800 ( 0.000 1.001 -0.883) 1.335 6.815 ( 0.000 -0.402 -1.682) 1.730 7.324 ( 0.000 5.656 -5.771) 8.081 7.330 ( 0.000 3.122 -4.482) 5.463 7.436 ( 0.000 -0.400 -2.182) 2.218 7.516 ( 0.000 -6.004 -6.804) 9.075 7.666 ( 0.000 1.198 0.144) 1.207 7.701 ( 0.000 -2.432 -0.110) 2.434 8.094 ( 0.000 4.832 -7.256) 8.718 8.189 ( 0.000 -4.532 -6.371) 7.818 9.025 ( 0.000 16.607 0.480) 16.614 9.200 ( 0.000 -3.101 2.781) 4.166 9.268 ( 0.000 2.252 -2.391) 3.285 9.333 ( 0.000 -0.451 6.038) 6.055 9.345 ( 0.000 2.382 -8.683) 9.004 9.409 ( 0.000 -3.793 -3.029) 4.854 9.465 ( 0.000 0.908 8.765) 8.812 9.547 ( 0.000 -0.277 6.593) 6.599 9.718 ( 0.000 -6.675 5.972) 8.957 9.735 ( 0.000 -3.635 -2.530) 4.429 9.908 ( 0.000 2.142 5.123) 5.553 9.957 ( 0.000 -2.980 4.868) 5.708 10.115 ( 0.000 4.594 6.537) 7.990 10.235 ( 0.000 -8.992 6.402) 11.038 10.577 ( 0.000 1.397 -3.400) 3.676 10.622 ( 0.000 -3.411 -2.026) 3.967 10.667 ( 0.000 1.133 3.112) 3.312 10.701 ( 0.000 -3.873 5.155) 6.448 11.090 ( 0.000 4.420 6.858) 8.159 11.180 ( 0.000 -4.279 4.972) 6.560 11.380 ( 0.000 1.049 5.966) 6.058 11.414 ( 0.000 -2.690 0.922) 2.844 11.644 ( 0.000 7.125 -3.592) 7.980 11.685 ( 0.000 5.678 3.375) 6.605 11.746 ( 0.000 8.255 -18.175) 19.962 11.899 ( 0.000 -10.003 0.744) 10.031 12.111 ( 0.000 3.444 -9.360) 9.974 12.158 ( 0.000 -0.266 -10.520) 10.523 12.557 ( 0.000 3.327 -3.645) 4.935 12.569 ( 0.000 1.962 2.004) 2.804 12.814 ( 0.000 4.382 -7.547) 8.727 12.888 ( 0.000 -3.178 -7.749) 8.375 17.554 ( 0.000 8.333 15.763) 17.830 17.908 ( 0.000 -33.148 27.464) 43.047 18.052 ( 0.000 1.981 1.263) 2.349 18.098 ( 0.000 -3.963 5.453) 6.741 18.635 ( 0.000 0.273 0.342) 0.438 18.641 ( 0.000 -0.283 0.320) 0.427 18.749 ( 0.000 -0.409 -0.215) 0.462 18.755 ( 0.000 -0.598 -0.913) 1.091 19.255 ( 0.000 4.586 -1.166) 4.732 19.355 ( 0.000 -5.068 -2.275) 5.555 20.006 ( 0.000 21.498 -25.201) 33.125 20.247 ( 0.000 -7.129 -18.053) 19.410 22.844 ( 0.000 0.711 1.706) 1.848 22.859 ( 0.000 -0.814 1.707) 1.891 22.997 ( 0.000 2.189 -1.556) 2.686 23.016 ( 0.000 -0.187 -0.363) 0.409 ======================= Grid point 37 (17/40) ======================= q-point: ( 0.12 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 15.982 12.829 9.151) 22.445 0.926 ( 9.216 12.084 10.364) 18.395 1.169 ( 15.705 -0.439 8.547) 17.885 1.426 ( 14.514 -16.763 14.938) 26.736 1.555 ( 20.016 11.438 22.282) 32.062 1.719 ( 15.626 -1.478 2.220) 15.852 1.867 ( 20.279 6.382 3.854) 21.606 2.043 ( 6.308 7.263 12.225) 15.556 2.122 ( -0.086 -5.495 5.996) 8.134 2.195 ( 7.738 -9.967 8.689) 15.320 2.344 ( 2.779 -0.429 8.883) 9.318 2.528 ( 0.328 -11.140 3.738) 11.755 2.578 ( 0.208 1.145 1.535) 1.926 2.634 ( 2.492 -4.615 -2.643) 5.873 2.697 ( -1.869 0.514 -1.906) 2.719 2.751 ( 1.701 -4.510 -4.562) 6.637 2.878 ( -0.943 -0.222 0.758) 1.230 2.883 ( -0.565 0.301 2.992) 3.060 3.003 ( -2.867 0.784 -0.166) 2.977 3.024 ( 0.759 -0.939 2.524) 2.798 3.076 ( 0.303 2.833 -0.456) 2.886 3.102 ( -0.369 3.602 1.101) 3.785 3.145 ( -2.062 -0.791 -1.130) 2.481 3.168 ( -0.180 -3.871 -5.008) 6.332 3.256 ( -1.038 0.657 8.101) 8.194 3.266 ( -3.529 0.281 0.108) 3.542 3.301 ( -7.991 0.395 -6.206) 10.126 3.323 ( -6.463 -2.044 3.297) 7.537 3.506 ( -2.597 5.910 -4.298) 7.755 3.600 ( -1.312 1.047 -3.854) 4.203 3.632 ( -4.358 -1.313 -4.394) 6.326 3.694 ( -3.983 -0.818 -0.393) 4.085 3.718 ( -0.654 -2.570 -4.244) 5.004 3.754 ( -2.872 -1.489 -1.301) 3.487 3.843 ( -5.101 6.504 -3.655) 9.037 3.860 ( -0.764 8.998 -4.613) 10.140 3.920 ( 4.198 5.959 4.884) 8.774 4.016 ( -3.875 -1.584 1.458) 4.432 4.057 ( -1.506 0.045 2.283) 2.736 4.088 ( -6.395 0.107 2.400) 6.832 4.168 ( -3.552 -2.261 0.358) 4.226 4.211 ( -1.286 -2.019 -1.355) 2.750 4.297 ( 4.339 6.133 -0.796) 7.555 4.352 ( 2.127 3.114 1.719) 4.144 4.414 ( -1.170 2.649 5.150) 5.908 4.452 ( 0.994 0.796 3.600) 3.819 4.472 ( 0.837 -3.638 3.606) 5.190 4.497 ( -1.487 -0.665 3.189) 3.581 4.627 ( 1.248 1.414 7.347) 7.585 4.712 ( 1.389 2.966 -1.822) 3.748 4.734 ( -1.571 -5.474 -0.834) 5.756 4.877 ( 3.153 -8.175 2.460) 9.101 4.946 ( 0.821 2.660 -4.258) 5.087 4.967 ( -3.670 3.875 0.542) 5.365 5.054 ( -2.098 -2.117 4.674) 5.544 5.094 ( -3.928 -5.580 4.311) 8.072 5.185 ( -0.833 0.295 -6.051) 6.115 5.261 ( -1.576 -8.058 -0.852) 8.255 5.314 ( 0.928 4.064 0.631) 4.216 5.381 ( 2.740 -2.934 4.264) 5.857 5.462 ( 0.750 1.557 1.025) 2.009 5.539 ( 4.612 -1.781 1.541) 5.178 5.564 ( -6.743 2.504 5.956) 9.338 5.654 ( -1.384 -3.237 2.979) 4.612 5.765 ( -1.958 7.695 -3.278) 8.590 5.812 ( -0.178 0.703 -0.043) 0.726 5.872 ( -3.296 1.079 -1.291) 3.700 5.921 ( -5.339 -2.668 0.467) 5.987 6.032 ( -2.177 2.357 -0.966) 3.351 6.062 ( -3.893 -1.104 -1.575) 4.342 6.444 ( -0.430 3.444 -3.331) 4.811 6.536 ( 1.920 -4.621 -4.633) 6.820 6.551 ( 0.211 0.121 -2.525) 2.536 6.600 ( 0.912 -3.378 -2.452) 4.272 6.793 ( -1.154 1.365 0.676) 1.911 6.811 ( 1.386 -0.418 0.471) 1.522 7.324 ( -0.359 6.511 -5.704) 8.664 7.380 ( 4.370 1.796 -5.217) 7.038 7.469 ( 3.105 -1.674 -3.099) 4.696 7.491 ( -2.444 -4.305 -6.101) 7.857 7.651 ( -1.256 1.396 0.443) 1.929 7.691 ( -0.742 -2.591 0.515) 2.744 8.083 ( -0.718 4.588 -6.460) 7.955 8.181 ( -0.763 -4.864 -5.528) 7.403 8.963 ( -4.896 15.340 3.336) 16.445 9.135 ( -6.845 -0.403 8.835) 11.183 9.275 ( -5.946 1.429 3.949) 7.280 9.312 ( 0.408 0.147 -3.523) 3.549 9.321 ( -2.323 -1.716 -3.032) 4.187 9.355 ( -8.840 -5.113 7.227) 12.511 9.402 ( -1.461 0.621 6.484) 6.676 9.481 ( -0.133 -6.161 4.206) 7.461 9.733 ( 5.390 5.555 -1.875) 7.964 9.844 ( 7.012 -5.552 -3.594) 9.639 9.866 ( -8.217 5.038 10.155) 14.001 9.941 ( -2.859 -2.918 6.355) 7.555 10.177 ( 12.886 7.699 1.722) 15.109 10.338 ( 0.698 -7.504 -0.318) 7.543 10.534 ( -1.216 3.298 -2.792) 4.489 10.623 ( -3.055 -2.552 2.640) 4.777 10.721 ( 8.838 0.561 0.722) 8.885 10.808 ( 9.883 -7.595 6.242) 13.940 11.103 ( 0.810 6.130 3.338) 7.026 11.238 ( 4.292 -6.395 2.173) 8.002 11.306 ( -4.792 1.242 5.755) 7.591 11.376 ( -3.902 -5.341 2.952) 7.244 11.586 ( -3.730 12.186 -2.319) 12.954 11.650 ( -2.281 6.377 4.081) 7.907 11.725 ( -0.566 -0.339 -4.592) 4.639 11.837 ( -5.033 -9.537 -2.383) 11.044 12.089 ( -1.856 7.380 -9.482) 12.159 12.209 ( 2.893 -5.076 -12.157) 13.488 12.521 ( -3.117 2.479 -0.959) 4.096 12.564 ( 1.316 -1.392 -3.795) 4.251 12.750 ( -7.160 6.349 -6.551) 11.597 12.854 ( -5.463 -4.004 -8.818) 11.119 17.523 ( -2.380 5.144 13.337) 14.492 17.694 ( -12.742 -12.995 23.410) 29.653 18.046 ( -0.600 1.798 0.990) 2.138 18.080 ( -0.939 -1.378 3.030) 3.459 18.436 ( -12.660 5.803 2.851) 14.215 18.569 ( -8.619 -8.643 1.229) 12.268 18.852 ( 15.459 3.083 -0.603) 15.775 18.924 ( 18.153 -5.512 -0.366) 18.975 19.553 ( 4.142 11.101 -5.422) 13.030 19.627 ( 23.242 0.827 -4.918) 23.771 20.156 ( 2.312 -1.231 -17.913) 18.103 20.201 ( 10.257 -5.945 -21.337) 24.409 22.844 ( -0.031 0.562 1.437) 1.543 22.856 ( -0.339 -0.636 1.433) 1.603 22.958 ( -3.196 1.368 -0.305) 3.490 22.972 ( -3.919 -0.223 0.071) 3.926 ======================= Grid point 38 (18/40) ======================= q-point: ( 0.25 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 12.690 10.755 4.397) 17.206 1.178 ( 18.027 6.956 1.204) 19.360 1.477 ( 14.903 -2.845 6.357) 16.450 1.675 ( 10.333 -17.755 7.007) 21.705 1.894 ( 10.634 11.372 1.975) 15.694 2.072 ( 7.192 2.029 4.238) 8.591 2.101 ( 2.425 -5.684 4.696) 7.762 2.138 ( 18.988 -6.494 1.307) 20.110 2.323 ( 4.739 9.197 1.997) 10.537 2.388 ( 10.057 -2.178 10.053) 14.386 2.429 ( 6.272 -0.466 6.922) 9.352 2.509 ( -1.404 -5.387 3.618) 6.640 2.639 ( 2.709 2.410 5.025) 6.196 2.644 ( 7.332 7.711 6.083) 12.256 2.717 ( 0.600 -3.497 2.937) 4.606 2.825 ( 4.417 -6.122 3.889) 8.492 2.858 ( -1.052 1.699 1.174) 2.318 2.895 ( -0.131 -2.743 -0.719) 2.839 2.911 ( -1.865 5.313 -4.187) 7.017 2.988 ( -0.583 0.608 5.241) 5.308 3.045 ( -5.429 -4.903 -4.841) 8.772 3.062 ( -0.218 -3.310 -0.096) 3.319 3.114 ( -0.932 2.872 -2.841) 4.146 3.152 ( -1.112 -0.737 -0.328) 1.374 3.214 ( 1.347 4.566 0.288) 4.769 3.239 ( -0.816 -0.421 0.320) 0.973 3.258 ( 3.605 -3.236 6.803) 8.352 3.324 ( 4.982 -2.561 2.315) 6.061 3.479 ( -4.094 2.453 -5.514) 7.293 3.500 ( -5.277 1.829 -5.551) 7.874 3.550 ( -6.828 -1.075 -6.172) 9.267 3.570 ( -2.834 -2.319 -2.074) 4.208 3.669 ( -5.095 1.726 0.037) 5.380 3.710 ( 1.203 -1.612 1.222) 2.354 3.766 ( -2.205 2.153 -1.959) 3.652 3.847 ( 0.097 -1.121 -2.917) 3.127 3.916 ( -7.769 1.922 3.200) 8.619 3.959 ( -3.709 -1.213 6.533) 7.610 4.021 ( 3.228 6.267 2.609) 7.516 4.048 ( 0.066 -2.023 1.969) 2.824 4.104 ( -1.201 -2.106 3.067) 3.910 4.181 ( -3.139 -4.099 0.405) 5.179 4.310 ( -4.662 4.295 4.611) 7.839 4.326 ( -0.544 5.738 2.290) 6.202 4.418 ( -0.043 0.582 4.165) 4.205 4.430 ( -0.683 0.439 2.291) 2.431 4.486 ( -1.598 -0.829 3.585) 4.011 4.522 ( -9.839 5.663 1.262) 11.422 4.548 ( 0.793 -1.666 3.729) 4.160 4.656 ( 0.328 -3.995 1.981) 4.471 4.725 ( 0.947 6.354 -2.857) 7.031 4.882 ( -3.787 -7.018 0.577) 7.996 4.956 ( -0.035 2.201 1.864) 2.885 5.017 ( 2.374 -4.082 2.628) 5.404 5.050 ( 6.225 1.816 -2.426) 6.923 5.097 ( 1.852 -0.484 -0.974) 2.148 5.171 ( -0.779 -0.984 1.434) 1.906 5.228 ( -1.903 -5.627 -0.814) 5.996 5.274 ( -5.650 1.736 -0.737) 5.956 5.345 ( -4.736 -2.605 -3.797) 6.605 5.438 ( -2.288 4.902 3.350) 6.363 5.478 ( -1.548 -0.593 2.851) 3.298 5.546 ( -4.015 0.681 2.941) 5.024 5.643 ( -4.091 -5.568 -0.961) 6.976 5.723 ( -3.116 7.754 0.126) 8.357 5.747 ( -4.831 3.191 0.621) 5.823 5.783 ( -3.581 0.617 -2.476) 4.397 5.834 ( -2.337 -3.441 -1.997) 4.614 5.981 ( -3.640 -0.447 -1.191) 3.855 6.023 ( -0.690 -3.537 -1.737) 4.001 6.452 ( 1.991 5.432 -5.388) 7.905 6.559 ( 0.770 -0.241 -3.689) 3.777 6.578 ( 2.191 -4.257 -4.907) 6.856 6.617 ( 0.577 -3.060 -2.747) 4.152 6.801 ( 2.198 3.942 2.413) 5.118 6.868 ( 4.489 -2.539 1.769) 5.452 7.306 ( -1.309 5.365 -5.583) 7.853 7.397 ( -4.279 -3.441 -6.437) 8.461 7.498 ( 4.486 2.202 -4.341) 6.619 7.541 ( 3.724 -1.955 -4.257) 5.984 7.622 ( -1.596 2.078 2.001) 3.297 7.675 ( -0.994 -3.005 2.482) 4.022 8.081 ( 0.607 3.332 -5.268) 6.262 8.168 ( -0.309 -4.971 -3.502) 6.089 8.866 ( -4.764 9.875 4.958) 12.033 8.979 ( -7.418 1.964 9.226) 12.001 9.060 ( -10.818 0.011 9.115) 14.146 9.188 ( -7.257 -6.627 4.485) 10.803 9.292 ( -2.021 2.665 1.428) 3.637 9.375 ( 1.236 0.169 3.363) 3.586 9.399 ( 0.021 -3.014 0.073) 3.015 9.456 ( -1.999 -4.900 3.437) 6.311 9.682 ( -6.588 3.204 6.365) 9.704 9.744 ( -8.681 -2.940 5.780) 10.835 9.891 ( 6.836 10.122 -1.454) 12.301 10.076 ( 7.707 -8.406 -4.901) 12.413 10.290 ( 0.159 8.104 1.395) 8.225 10.427 ( 9.311 -4.999 3.278) 11.065 10.570 ( 4.566 -0.032 1.512) 4.810 10.603 ( 1.546 -3.426 -2.306) 4.410 10.895 ( 6.807 5.552 2.838) 9.231 10.981 ( 5.751 -2.630 4.255) 7.622 11.102 ( -0.953 5.828 1.011) 5.991 11.174 ( -6.184 1.369 0.767) 6.380 11.258 ( -1.836 0.132 5.839) 6.122 11.423 ( 7.583 -12.448 -0.303) 14.579 11.541 ( -1.403 4.483 -0.872) 4.777 11.636 ( -1.861 -2.304 1.224) 3.205 11.678 ( -1.276 3.285 0.288) 3.536 11.790 ( 0.066 -6.693 -0.270) 6.699 12.056 ( -2.205 8.744 -8.460) 12.365 12.203 ( -4.092 -7.019 -9.372) 12.404 12.453 ( -4.657 6.955 -7.415) 11.182 12.573 ( -5.609 3.965 -5.929) 9.074 12.614 ( -0.629 -2.404 -5.451) 5.991 12.715 ( -4.959 -3.802 -5.217) 8.140 17.484 ( -1.417 1.855 9.791) 10.066 17.533 ( -4.644 -2.927 14.113) 15.143 18.029 ( -1.102 2.261 0.080) 2.516 18.062 ( -0.807 -1.122 2.222) 2.616 18.258 ( -6.159 6.404 4.168) 9.814 18.440 ( -4.654 -12.271 0.660) 13.140 19.144 ( 8.689 9.270 -4.111) 13.354 19.282 ( 15.572 -5.923 -3.929) 17.118 19.592 ( 6.856 11.429 -2.013) 13.479 19.819 ( -1.174 -11.726 -5.121) 12.849 20.275 ( 14.844 11.720 -10.572) 21.667 20.498 ( 12.112 -10.785 -15.591) 22.496 22.838 ( -0.702 0.255 0.764) 1.068 22.844 ( -1.003 -0.282 0.775) 1.298 22.889 ( -3.994 0.338 0.385) 4.027 22.895 ( -3.136 -0.180 0.222) 3.149 ======================= Grid point 39 (19/40) ======================= q-point: ( 0.38 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 6.929 4.813 2.465) 8.789 1.458 ( 7.816 -6.618 -1.813) 10.401 1.670 ( 5.753 7.729 14.815) 17.672 1.907 ( 11.410 -12.198 7.368) 18.256 2.018 ( 5.975 5.274 1.085) 8.043 2.063 ( -0.919 -0.880 8.292) 8.389 2.228 ( 4.381 4.448 -2.192) 6.616 2.349 ( -1.146 -3.695 -0.532) 3.905 2.385 ( -3.156 -0.093 2.978) 4.340 2.417 ( 3.463 5.151 0.791) 6.257 2.440 ( 1.960 -2.475 -1.974) 3.723 2.501 ( 0.308 -2.614 4.756) 5.436 2.609 ( -0.901 2.485 5.059) 5.708 2.710 ( 1.042 -4.195 2.212) 4.855 2.802 ( -2.639 3.518 -1.031) 4.517 2.853 ( -1.294 -0.571 -6.221) 6.380 2.871 ( -4.414 1.347 -4.452) 6.413 2.910 ( -7.079 -1.924 -3.599) 8.171 2.933 ( 4.194 1.402 1.511) 4.674 2.965 ( 7.405 -2.115 1.561) 7.857 3.045 ( 2.459 -0.500 3.688) 4.461 3.071 ( 1.130 -2.254 1.016) 2.718 3.174 ( 5.593 3.887 2.336) 7.200 3.186 ( 4.466 1.121 -1.799) 4.943 3.233 ( 1.666 4.295 -2.175) 5.095 3.334 ( 9.255 2.224 1.755) 9.679 3.347 ( 0.886 -2.314 -0.020) 2.478 3.374 ( -1.799 0.941 -4.949) 5.349 3.407 ( -1.515 0.119 -0.196) 1.533 3.450 ( 5.795 -4.899 0.247) 7.592 3.503 ( -1.201 4.718 -0.500) 4.894 3.535 ( -0.513 1.655 -1.632) 2.380 3.627 ( 3.104 -5.553 1.769) 6.603 3.706 ( -7.117 -4.926 0.824) 8.694 3.729 ( -0.602 0.373 -0.643) 0.957 3.815 ( 1.432 1.944 -0.965) 2.600 3.860 ( -1.373 -4.910 3.643) 6.266 3.892 ( 1.969 -2.535 2.942) 4.354 4.043 ( -2.275 3.257 2.211) 4.547 4.064 ( -3.918 -1.484 2.118) 4.694 4.118 ( 3.345 -2.164 5.024) 6.412 4.139 ( -0.124 1.338 6.884) 7.014 4.213 ( -3.132 3.043 5.273) 6.847 4.297 ( -2.162 1.662 3.080) 4.114 4.316 ( -4.839 5.430 2.570) 7.714 4.391 ( -3.369 0.793 1.697) 3.855 4.412 ( -0.684 -5.929 3.796) 7.073 4.457 ( -4.850 -1.464 3.141) 5.961 4.561 ( 4.108 7.849 8.113) 12.012 4.676 ( 0.712 -4.120 2.300) 4.772 4.792 ( 3.588 3.791 -0.784) 5.279 4.829 ( -0.312 -1.946 -0.063) 1.972 4.969 ( -0.007 3.616 1.016) 3.756 5.027 ( -6.196 5.152 -0.842) 8.102 5.053 ( 0.300 -3.291 -0.529) 3.346 5.125 ( -2.366 -2.328 -1.637) 3.701 5.144 ( -3.821 -3.308 1.445) 5.257 5.185 ( -0.291 -3.821 1.523) 4.124 5.225 ( 3.052 1.862 -1.941) 4.067 5.288 ( 0.102 -3.277 -0.250) 3.288 5.393 ( -3.693 2.012 2.778) 5.040 5.410 ( -4.414 -0.564 1.031) 4.568 5.427 ( -5.938 4.507 0.107) 7.455 5.532 ( -4.341 -2.234 -0.517) 4.910 5.652 ( -3.498 7.604 1.422) 8.490 5.674 ( -3.293 2.509 -2.071) 4.629 5.700 ( -5.348 -0.182 -2.123) 5.757 5.803 ( -1.062 -6.382 -1.381) 6.615 5.954 ( 0.579 -1.001 -1.898) 2.223 6.009 ( -0.342 -5.464 -2.841) 6.168 6.511 ( 3.178 5.734 -5.828) 8.772 6.575 ( 0.661 1.135 -1.969) 2.366 6.610 ( 1.009 -3.145 -5.771) 6.649 6.621 ( -0.012 -2.067 -3.122) 3.744 6.865 ( 3.511 5.218 2.451) 6.750 6.967 ( 4.822 -4.484 1.547) 6.764 7.282 ( -1.023 2.188 -5.132) 5.672 7.312 ( -3.537 -0.839 -4.353) 5.671 7.552 ( -0.059 3.095 -2.750) 4.141 7.598 ( 1.933 -1.356 -5.074) 5.596 7.613 ( 1.465 0.910 0.981) 1.984 7.654 ( -0.935 -2.850 4.547) 5.447 8.103 ( 1.338 2.339 -4.598) 5.329 8.171 ( 0.509 -4.414 -1.893) 4.830 8.795 ( -2.100 3.050 4.823) 6.081 8.856 ( -5.157 -2.304 6.566) 8.661 8.920 ( -3.345 6.795 8.771) 11.588 9.046 ( -7.343 -3.990 5.561) 10.038 9.246 ( -2.000 2.930 3.846) 5.233 9.314 ( -4.099 1.807 0.571) 4.516 9.364 ( -2.379 -2.378 2.946) 4.472 9.498 ( 2.956 -11.233 -0.370) 11.621 9.588 ( -3.254 0.430 9.406) 9.963 9.610 ( -4.504 -1.455 9.665) 10.762 9.996 ( 3.690 10.825 -3.214) 11.880 10.170 ( 3.028 -2.290 -8.336) 9.160 10.359 ( 4.157 4.926 -1.496) 6.617 10.517 ( 2.368 -7.468 -0.936) 7.890 10.643 ( 1.980 1.412 3.336) 4.128 10.725 ( 7.738 -5.213 7.914) 12.234 10.959 ( 1.584 4.915 5.415) 7.482 11.025 ( 0.606 -0.039 0.583) 0.842 11.075 ( -1.293 4.949 0.184) 5.119 11.118 ( 0.303 1.669 -1.906) 2.552 11.256 ( -0.047 8.183 5.862) 10.066 11.483 ( -6.156 2.574 -1.180) 6.776 11.539 ( 0.973 -4.115 -0.708) 4.287 11.580 ( 4.203 -13.137 -0.756) 13.814 11.731 ( 0.944 -0.419 -2.129) 2.366 11.763 ( -3.410 -4.084 -1.056) 5.425 12.003 ( -1.516 2.768 -3.530) 4.735 12.073 ( -6.798 -4.458 -5.464) 9.795 12.379 ( -1.410 8.442 -9.042) 12.451 12.509 ( -2.653 -0.632 -8.364) 8.798 12.556 ( -1.842 6.612 -4.650) 8.291 12.732 ( 2.663 -7.143 -5.713) 9.527 17.467 ( -0.462 0.542 7.804) 7.836 17.479 ( -1.416 -0.689 9.170) 9.305 18.008 ( -0.904 3.521 -0.983) 3.766 18.049 ( -0.504 -1.015 1.881) 2.196 18.177 ( -2.554 6.120 4.880) 8.234 18.376 ( -2.045 -14.013 -0.110) 14.161 19.160 ( -2.667 15.574 -6.510) 17.089 19.414 ( -0.974 -10.342 -8.797) 13.612 19.830 ( 12.568 3.393 0.524) 13.029 19.906 ( 9.806 -4.171 -0.100) 10.656 20.519 ( 8.520 7.103 -7.597) 13.444 20.654 ( 4.387 -6.220 -10.125) 12.667 22.813 ( -1.804 -0.091 0.334) 1.837 22.815 ( -1.616 -0.272 0.275) 1.662 22.835 ( -1.278 0.749 -0.023) 1.482 22.847 ( -1.664 -0.441 -0.015) 1.721 ======================= Grid point 40 (20/40) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.000 0.988 3.264) 3.410 1.508 ( 0.000 -11.856 -3.012) 12.233 1.738 ( 0.000 15.431 19.244) 24.667 2.012 ( 0.000 7.118 4.367) 8.351 2.034 ( 0.000 -14.835 16.097) 21.890 2.104 ( 0.000 -3.977 7.338) 8.347 2.285 ( 0.000 3.190 4.979) 5.913 2.329 ( 0.000 -0.762 2.216) 2.343 2.371 ( 0.000 5.778 -2.286) 6.214 2.463 ( 0.000 -1.187 -8.824) 8.904 2.488 ( -0.000 5.498 -9.868) 11.296 2.529 ( 0.000 0.889 1.950) 2.143 2.579 ( -0.000 -0.861 4.858) 4.934 2.655 ( 0.000 -8.224 -2.971) 8.744 2.760 ( -0.000 2.057 -0.671) 2.164 2.778 ( -0.000 1.979 3.044) 3.630 2.801 ( 0.000 2.228 -2.498) 3.347 2.831 ( 0.000 -0.328 -7.620) 7.627 3.014 ( 0.000 4.939 -3.531) 6.071 3.081 ( 0.000 -1.728 3.884) 4.251 3.090 ( 0.000 -0.622 3.085) 3.147 3.126 ( 0.000 -3.961 -4.298) 5.845 3.193 ( 0.000 0.033 -0.287) 0.288 3.242 ( 0.000 -5.038 -3.223) 5.981 3.258 ( -0.000 0.444 -4.625) 4.647 3.266 ( 0.000 -0.767 -2.141) 2.274 3.350 ( 0.000 2.692 -0.611) 2.760 3.373 ( 0.000 -0.588 1.275) 1.404 3.465 ( 0.000 0.475 -5.793) 5.813 3.507 ( -0.000 2.250 -2.355) 3.258 3.516 ( 0.000 2.020 -1.111) 2.306 3.529 ( 0.000 1.203 -6.926) 7.030 3.631 ( 0.000 -4.624 3.031) 5.529 3.702 ( 0.000 -4.406 4.602) 6.371 3.805 ( 0.000 -0.513 3.926) 3.959 3.821 ( -0.000 2.053 0.922) 2.251 3.883 ( 0.000 -2.802 1.100) 3.010 3.890 ( 0.000 -5.890 1.857) 6.176 3.927 ( 0.000 6.138 7.870) 9.980 4.039 ( 0.000 -4.419 11.438) 12.262 4.106 ( -0.000 2.173 6.324) 6.686 4.138 ( 0.000 -1.573 4.913) 5.159 4.234 ( 0.000 8.222 7.186) 10.920 4.280 ( 0.000 5.108 -1.382) 5.292 4.328 ( 0.000 -0.213 2.700) 2.709 4.341 ( 0.000 6.027 1.830) 6.299 4.390 ( -0.000 -0.416 3.819) 3.841 4.402 ( 0.000 -5.675 2.237) 6.100 4.598 ( 0.000 -3.077 7.378) 7.994 4.698 ( 0.000 -9.342 5.150) 10.667 4.785 ( -0.000 5.473 4.348) 6.990 4.850 ( 0.000 -0.411 -0.586) 0.716 4.939 ( 0.000 4.322 0.546) 4.356 5.010 ( 0.000 2.789 1.836) 3.339 5.037 ( -0.000 -4.540 0.159) 4.543 5.039 ( 0.000 3.337 -3.240) 4.651 5.149 ( 0.000 -3.198 1.230) 3.427 5.183 ( 0.000 -4.953 -0.691) 5.001 5.288 ( 0.000 7.298 -3.313) 8.015 5.294 ( -0.000 2.610 1.987) 3.281 5.309 ( 0.000 2.369 -2.639) 3.546 5.349 ( 0.000 -2.456 1.746) 3.013 5.379 ( 0.000 0.982 2.170) 2.381 5.498 ( 0.000 -6.610 0.123) 6.612 5.603 ( 0.000 9.419 2.164) 9.664 5.636 ( 0.000 1.474 -2.347) 2.771 5.642 ( 0.000 1.852 -1.782) 2.570 5.791 ( 0.000 -8.358 -1.379) 8.471 5.968 ( 0.000 -1.936 -2.173) 2.910 6.006 ( 0.000 -4.202 -3.660) 5.572 6.546 ( 0.000 5.204 -5.541) 7.601 6.581 ( 0.000 1.237 -1.490) 1.937 6.620 ( -0.003 -1.973 -7.090) 7.359 6.620 ( 0.003 -1.748 -2.346) 2.925 6.905 ( 0.000 5.739 2.462) 6.245 7.020 ( 0.000 -5.191 1.283) 5.347 7.271 ( 0.000 0.381 -4.832) 4.847 7.276 ( 0.000 -0.152 -3.472) 3.475 7.542 ( 0.000 4.496 -0.456) 4.519 7.615 ( 0.000 -1.717 -4.455) 4.774 7.637 ( 0.000 -0.364 -1.320) 1.369 7.644 ( 0.000 -1.786 4.532) 4.871 8.119 ( 0.000 2.024 -4.469) 4.906 8.177 ( 0.000 -3.719 -1.348) 3.956 8.784 ( 0.000 -0.379 6.055) 6.067 8.796 ( 0.000 -1.619 5.365) 5.604 8.925 ( 0.000 2.081 6.238) 6.576 8.927 ( -0.000 2.216 6.523) 6.889 9.227 ( -0.000 2.561 3.939) 4.698 9.270 ( 0.000 2.540 -0.742) 2.646 9.338 ( 0.000 -0.272 3.375) 3.386 9.527 ( 0.000 -12.375 1.719) 12.494 9.557 ( 0.000 -2.827 7.823) 8.318 9.567 ( 0.000 -0.801 11.581) 11.608 10.032 ( 0.000 10.826 -3.726) 11.449 10.201 ( 0.000 -0.794 -9.847) 9.879 10.402 ( 0.000 3.047 -2.675) 4.055 10.542 ( 0.000 -7.684 -2.903) 8.214 10.664 ( 0.000 4.986 7.133) 8.703 10.796 ( 0.000 -6.130 10.677) 12.312 11.007 ( 0.000 1.170 6.313) 6.421 11.042 ( 0.000 9.431 -4.091) 10.280 11.053 ( 0.000 -3.562 2.650) 4.440 11.124 ( 0.000 -1.782 -1.920) 2.619 11.256 ( 0.000 12.665 4.776) 13.536 11.380 ( 0.000 11.360 -1.065) 11.410 11.589 ( 0.000 -9.688 -0.795) 9.721 11.606 ( 0.000 -18.925 -2.906) 19.147 11.678 ( 0.000 1.753 -1.410) 2.250 11.745 ( 0.000 -3.018 -1.422) 3.336 11.997 ( 0.000 0.293 -4.530) 4.540 12.014 ( 0.000 -1.342 -2.724) 3.037 12.372 ( 0.000 5.768 -8.034) 9.890 12.476 ( 0.000 -3.714 -8.157) 8.963 12.546 ( 0.000 13.220 -5.669) 14.385 12.760 ( 0.000 -8.179 -6.404) 10.388 17.464 ( 0.000 0.047 8.242) 8.242 17.465 ( 0.000 -0.080 6.685) 6.685 17.999 ( 0.000 4.205 -1.392) 4.429 18.044 ( 0.000 -0.975 1.771) 2.022 18.152 ( 0.000 5.807 5.066) 7.706 18.357 ( 0.000 -14.571 -0.408) 14.577 19.128 ( 0.000 15.791 -6.410) 17.042 19.388 ( 0.000 -10.744 -8.688) 13.818 19.964 ( 0.000 2.946 0.275) 2.959 20.027 ( 0.000 -3.141 -0.060) 3.141 20.600 ( 0.000 4.854 -6.404) 8.036 20.692 ( 0.000 -4.112 -8.099) 9.083 22.792 ( 0.000 0.097 0.276) 0.292 22.798 ( 0.000 -0.531 0.054) 0.533 22.824 ( 0.000 0.548 -0.307) 0.628 22.830 ( 0.000 -0.161 -0.211) 0.265 ======================= Grid point 54 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 0.000 0.000 27.493) 27.493 1.104 ( 0.000 0.000 27.648) 27.648 1.330 ( 0.000 0.000 16.977) 16.977 1.670 ( 0.000 0.000 6.198) 6.198 1.779 ( 0.000 0.000 15.202) 15.202 1.795 ( 0.000 0.000 8.565) 8.565 1.893 ( 0.000 0.000 42.645) 42.645 2.101 ( 0.000 0.000 14.316) 14.316 2.186 ( 0.000 0.000 2.334) 2.334 2.241 ( 0.000 0.000 3.265) 3.265 2.513 ( 0.000 0.000 -11.641) 11.641 2.546 ( 0.000 0.000 -3.702) 3.702 2.592 ( 0.000 0.000 -4.595) 4.595 2.593 ( 0.000 0.000 -7.002) 7.002 2.788 ( 0.000 0.000 2.604) 2.604 2.848 ( 0.000 0.000 -15.545) 15.545 2.858 ( 0.000 0.000 0.532) 0.532 2.904 ( 0.000 0.000 -5.598) 5.598 2.931 ( 0.000 0.000 -5.483) 5.483 2.961 ( 0.000 0.000 -0.967) 0.967 3.023 ( 0.000 0.000 2.074) 2.074 3.047 ( 0.000 0.000 1.120) 1.120 3.079 ( 0.000 0.000 1.986) 1.986 3.221 ( 0.000 0.000 -11.961) 11.961 3.229 ( 0.000 0.000 -1.442) 1.442 3.324 ( 0.000 0.000 -11.192) 11.192 3.332 ( 0.000 0.000 13.644) 13.644 3.333 ( 0.000 0.000 6.150) 6.150 3.382 ( 0.000 0.000 -1.693) 1.693 3.533 ( 0.000 0.000 -8.548) 8.548 3.577 ( 0.000 0.000 13.242) 13.242 3.689 ( 0.000 0.000 0.860) 0.860 3.734 ( 0.000 0.000 0.655) 0.655 3.766 ( 0.000 0.000 2.665) 2.665 3.897 ( 0.000 0.000 1.968) 1.968 3.949 ( 0.000 0.000 6.186) 6.186 3.949 ( 0.000 0.000 0.661) 0.661 3.965 ( 0.000 0.000 2.147) 2.147 4.072 ( 0.000 0.000 2.212) 2.212 4.205 ( 0.000 0.000 -5.037) 5.037 4.207 ( 0.000 0.000 7.878) 7.878 4.259 ( 0.000 0.000 4.331) 4.331 4.378 ( 0.000 0.000 1.216) 1.216 4.378 ( 0.000 0.000 -0.515) 0.515 4.404 ( 0.000 0.000 -6.684) 6.684 4.412 ( 0.000 0.000 7.187) 7.187 4.541 ( 0.000 0.000 6.344) 6.344 4.591 ( 0.000 0.000 4.940) 4.940 4.605 ( 0.000 0.000 -3.586) 3.586 4.697 ( 0.000 0.000 3.359) 3.359 4.792 ( 0.000 0.000 3.864) 3.864 4.885 ( 0.000 0.000 -1.261) 1.261 4.901 ( 0.000 0.000 -7.346) 7.346 5.024 ( 0.000 0.000 3.426) 3.426 5.132 ( 0.000 0.000 -4.491) 4.491 5.262 ( 0.000 0.000 -0.224) 0.224 5.286 ( 0.000 0.000 -1.265) 1.265 5.286 ( 0.000 0.000 1.517) 1.517 5.314 ( 0.000 0.000 10.631) 10.631 5.419 ( 0.000 0.000 0.260) 0.260 5.529 ( 0.000 0.000 -0.739) 0.739 5.557 ( 0.000 0.000 -3.931) 3.931 5.570 ( 0.000 0.000 -2.358) 2.358 5.695 ( 0.000 0.000 3.551) 3.551 5.748 ( 0.000 0.000 -5.888) 5.888 5.763 ( 0.000 0.000 5.520) 5.520 5.879 ( 0.000 0.000 3.963) 3.963 5.962 ( 0.000 0.000 -4.912) 4.912 6.048 ( 0.000 0.000 -2.710) 2.710 6.086 ( 0.000 0.000 4.442) 4.442 6.322 ( 0.000 0.000 -7.778) 7.778 6.472 ( 0.000 0.000 -6.828) 6.828 6.586 ( 0.000 0.000 0.044) 0.044 6.590 ( 0.000 0.000 6.482) 6.482 6.817 ( 0.000 0.000 3.377) 3.377 6.833 ( 0.000 0.000 3.771) 3.771 7.175 ( 0.000 0.000 -4.777) 4.777 7.194 ( 0.000 0.000 -6.103) 6.103 7.347 ( 0.000 0.000 -13.941) 13.941 7.366 ( 0.000 0.000 -5.311) 5.311 7.676 ( 0.000 0.000 2.327) 2.327 7.715 ( 0.000 0.000 -0.456) 0.456 7.883 ( 0.000 0.000 -6.860) 6.860 8.079 ( 0.000 0.000 -9.182) 9.182 9.019 ( 0.000 0.000 11.679) 11.679 9.185 ( 0.000 0.000 -4.025) 4.025 9.198 ( 0.000 0.000 -2.237) 2.237 9.241 ( 0.000 0.000 -0.884) 0.884 9.396 ( 0.000 0.000 -3.041) 3.041 9.554 ( 0.000 0.000 2.227) 2.227 9.572 ( 0.000 0.000 14.504) 14.504 9.620 ( 0.000 0.000 5.668) 5.668 9.722 ( 0.000 0.000 -0.635) 0.635 9.978 ( 0.000 0.000 8.453) 8.453 10.064 ( 0.000 0.000 8.886) 8.886 10.088 ( 0.000 0.000 5.200) 5.200 10.166 ( 0.000 0.000 2.842) 2.842 10.329 ( 0.000 0.000 -2.321) 2.321 10.457 ( 0.000 0.000 -6.642) 6.642 10.612 ( 0.000 0.000 -5.548) 5.548 10.707 ( 0.000 0.000 2.381) 2.381 10.913 ( 0.000 0.000 2.204) 2.204 11.118 ( 0.000 0.000 1.970) 1.970 11.244 ( 0.000 0.000 -12.451) 12.451 11.328 ( 0.000 0.000 6.717) 6.717 11.391 ( 0.000 0.000 3.612) 3.612 11.598 ( 0.000 0.000 11.648) 11.648 11.727 ( 0.000 0.000 8.420) 8.420 11.728 ( 0.000 0.000 12.065) 12.065 11.929 ( 0.000 0.000 -9.504) 9.504 11.957 ( 0.000 0.000 -10.624) 10.624 12.112 ( 0.000 0.000 7.974) 7.974 12.354 ( 0.000 0.000 -9.773) 9.773 12.555 ( 0.000 0.000 -2.998) 2.998 12.565 ( 0.000 0.000 -12.563) 12.563 12.703 ( 0.000 0.000 -13.089) 13.089 17.729 ( 0.000 0.000 12.298) 12.298 18.035 ( 0.000 0.000 0.271) 0.271 18.216 ( 0.000 0.000 8.266) 8.266 18.644 ( 0.000 0.000 0.803) 0.803 18.653 ( 0.000 0.000 0.572) 0.572 18.660 ( 0.000 0.000 1.870) 1.870 18.732 ( 0.000 0.000 -1.790) 1.790 18.988 ( 0.000 0.000 1.604) 1.604 19.048 ( 0.000 0.000 -15.740) 15.740 19.210 ( 0.000 0.000 1.362) 1.362 19.344 ( 0.000 0.000 -7.335) 7.335 19.923 ( 0.000 0.000 -21.358) 21.358 22.879 ( 0.000 0.000 2.338) 2.338 22.912 ( 0.000 0.000 2.589) 2.589 22.955 ( 0.000 0.000 -0.032) 0.032 23.015 ( 0.000 0.000 -0.290) 0.290 ======================= Grid point 55 (22/40) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 4.491 0.000 24.793) 25.197 1.120 ( 3.686 0.000 24.487) 24.763 1.455 ( 9.854 0.000 12.982) 16.299 1.728 ( 2.989 0.000 9.750) 10.198 1.888 ( 15.741 0.000 5.129) 16.556 1.984 ( 11.478 0.000 10.473) 15.537 2.017 ( 7.540 0.000 21.806) 23.072 2.166 ( 1.267 0.000 4.211) 4.397 2.236 ( 1.450 0.000 4.179) 4.424 2.324 ( 18.761 0.000 24.307) 30.705 2.472 ( -2.393 0.000 -12.821) 13.043 2.551 ( 2.873 0.000 -0.830) 2.991 2.579 ( -2.072 0.000 -9.432) 9.657 2.594 ( 0.139 0.000 -5.802) 5.804 2.749 ( -2.893 0.000 1.804) 3.409 2.795 ( -4.387 0.000 -1.695) 4.703 2.852 ( -0.160 0.000 -12.296) 12.297 2.910 ( -0.327 0.000 -4.645) 4.656 2.964 ( -1.012 0.000 2.292) 2.505 3.003 ( -0.370 0.000 -3.209) 3.230 3.012 ( 5.837 0.000 -3.249) 6.680 3.068 ( -0.214 0.000 -0.795) 0.824 3.110 ( -7.712 0.000 -10.987) 13.424 3.148 ( 3.736 0.000 0.762) 3.813 3.224 ( 0.076 0.000 -0.380) 0.387 3.305 ( -2.969 0.000 -1.384) 3.276 3.322 ( 2.371 0.000 4.574) 5.152 3.389 ( 5.202 0.000 0.646) 5.242 3.413 ( 2.436 0.000 9.164) 9.482 3.541 ( -2.010 0.000 -5.720) 6.063 3.578 ( -0.104 0.000 12.326) 12.326 3.641 ( -8.363 0.000 -2.775) 8.811 3.740 ( 1.480 0.000 2.823) 3.187 3.763 ( -3.528 0.000 4.544) 5.753 3.770 ( 0.507 0.000 5.076) 5.101 3.868 ( -8.080 0.000 6.236) 10.207 4.000 ( 3.717 0.000 5.188) 6.382 4.008 ( -0.774 0.000 4.678) 4.741 4.096 ( 4.600 0.000 -1.998) 5.015 4.191 ( -2.554 0.000 -0.419) 2.588 4.205 ( -0.237 0.000 5.428) 5.434 4.264 ( 1.163 0.000 2.890) 3.115 4.297 ( -1.486 0.000 -0.066) 1.487 4.357 ( -0.974 0.000 -0.874) 1.309 4.480 ( -3.431 0.000 -2.669) 4.347 4.484 ( 4.851 0.000 9.350) 10.533 4.536 ( 0.951 0.000 4.748) 4.842 4.577 ( -0.144 0.000 3.170) 3.173 4.646 ( 2.982 0.000 -2.061) 3.625 4.702 ( 0.360 0.000 3.565) 3.584 4.754 ( -7.696 0.000 -1.311) 7.807 4.790 ( 1.693 0.000 -5.359) 5.620 4.916 ( -1.755 0.000 0.761) 1.912 5.059 ( 1.870 0.000 -5.886) 6.176 5.078 ( -8.292 0.000 -2.355) 8.620 5.134 ( -5.794 0.000 -3.859) 6.961 5.170 ( -0.539 0.000 6.661) 6.683 5.306 ( -2.448 0.000 -0.095) 2.450 5.427 ( -5.923 0.000 -0.930) 5.996 5.445 ( 5.429 0.000 2.554) 6.000 5.485 ( -5.645 0.000 1.017) 5.735 5.504 ( -2.860 0.000 0.655) 2.934 5.570 ( 0.669 0.000 -0.710) 0.975 5.687 ( 1.719 0.000 1.218) 2.107 5.717 ( 2.032 0.000 3.051) 3.666 5.765 ( -3.264 0.000 -2.936) 4.390 5.859 ( -1.960 0.000 1.585) 2.521 5.914 ( -5.446 0.000 -0.738) 5.496 6.025 ( -2.363 0.000 -1.708) 2.915 6.067 ( -1.549 0.000 2.499) 2.941 6.316 ( -1.347 0.000 -7.830) 7.945 6.424 ( -2.899 0.000 -9.408) 9.844 6.589 ( 0.381 0.000 -0.037) 0.383 6.590 ( 0.019 0.000 5.969) 5.969 6.811 ( -0.304 0.000 3.745) 3.757 6.862 ( 2.867 0.000 3.816) 4.773 7.154 ( -1.423 0.000 -6.203) 6.364 7.250 ( 4.774 0.000 -6.141) 7.779 7.322 ( -2.463 0.000 -13.389) 13.614 7.392 ( 2.337 0.000 -6.117) 6.548 7.662 ( -0.995 0.000 1.958) 2.196 7.737 ( 2.114 0.000 1.674) 2.696 7.883 ( 0.328 0.000 -6.830) 6.838 8.089 ( 1.146 0.000 -8.107) 8.188 8.982 ( -2.992 0.000 10.207) 10.636 9.208 ( 1.229 0.000 -1.788) 2.170 9.237 ( 5.021 0.000 -0.321) 5.031 9.335 ( 1.271 0.000 0.704) 1.453 9.420 ( 2.164 0.000 0.528) 2.227 9.430 ( -5.993 0.000 11.299) 12.790 9.494 ( -6.532 0.000 1.995) 6.830 9.644 ( 1.274 0.000 5.378) 5.526 9.830 ( 10.324 0.000 -3.689) 10.964 9.910 ( -7.911 0.000 9.728) 12.539 9.933 ( -10.419 0.000 7.534) 12.857 9.999 ( -11.384 0.000 0.646) 11.402 10.223 ( 16.073 0.000 8.399) 18.135 10.376 ( -8.351 0.000 -0.988) 8.409 10.439 ( 7.218 0.000 -4.476) 8.493 10.709 ( 4.722 0.000 -3.016) 5.603 10.727 ( 2.463 0.000 4.835) 5.426 11.008 ( 6.629 0.000 -1.519) 6.801 11.069 ( -3.606 0.000 2.519) 4.399 11.265 ( 0.681 0.000 -11.404) 11.425 11.342 ( 4.666 0.000 5.312) 7.070 11.486 ( 6.510 0.000 2.827) 7.097 11.570 ( -0.524 0.000 9.105) 9.120 11.666 ( -7.555 0.000 12.072) 14.241 11.708 ( -1.496 0.000 7.267) 7.419 11.862 ( -5.866 0.000 -7.755) 9.724 11.961 ( -8.730 0.000 3.970) 9.590 12.024 ( 4.172 0.000 -12.268) 12.958 12.426 ( 3.887 0.000 -9.073) 9.870 12.470 ( -8.166 0.000 -5.390) 9.785 12.500 ( -6.042 0.000 -10.285) 11.928 12.668 ( -3.687 0.000 -11.301) 11.888 17.701 ( -2.421 0.000 11.406) 11.660 18.021 ( -1.613 0.000 -0.447) 1.673 18.190 ( -2.358 0.000 6.635) 7.042 18.259 ( -25.714 0.000 11.059) 27.991 18.460 ( -7.502 0.000 5.957) 9.579 18.686 ( -5.370 0.000 -0.493) 5.392 18.795 ( 11.325 0.000 -1.334) 11.403 19.096 ( -0.388 0.000 -13.290) 13.296 19.135 ( 16.890 0.000 4.972) 17.607 19.503 ( 22.638 0.000 -5.090) 23.204 19.770 ( 26.927 0.000 -19.007) 32.960 19.870 ( -3.747 0.000 -18.411) 18.788 22.874 ( -0.593 0.000 1.956) 2.044 22.899 ( -1.314 0.000 2.071) 2.453 22.940 ( -1.534 0.000 0.085) 1.537 22.979 ( -3.476 0.000 0.080) 3.477 ======================= Grid point 56 (23/40) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 14.275 0.000 12.136) 18.737 1.265 ( 10.216 0.000 18.108) 20.791 1.679 ( 12.614 0.000 8.760) 15.357 1.817 ( 5.278 0.000 5.805) 7.846 2.087 ( -0.655 0.000 6.957) 6.988 2.107 ( 2.523 0.000 5.644) 6.182 2.150 ( 1.130 0.000 3.334) 3.520 2.233 ( 15.171 0.000 0.161) 15.171 2.319 ( 4.581 0.000 7.112) 8.460 2.460 ( 0.244 0.000 -12.340) 12.343 2.514 ( -3.455 0.000 -5.924) 6.858 2.616 ( 2.682 0.000 -7.318) 7.793 2.641 ( 2.846 0.000 -0.082) 2.847 2.679 ( -2.974 0.000 -0.260) 2.985 2.769 ( 2.372 0.000 0.764) 2.492 2.784 ( 18.743 0.000 13.829) 23.293 2.821 ( -8.628 0.000 -9.635) 12.933 2.834 ( 0.552 0.000 -4.601) 4.634 2.935 ( -2.020 0.000 -1.613) 2.585 2.998 ( -0.300 0.000 -3.238) 3.252 3.033 ( 0.027 0.000 0.316) 0.317 3.038 ( 0.028 0.000 -4.497) 4.497 3.111 ( 3.751 0.000 -0.888) 3.854 3.172 ( 1.784 0.000 8.014) 8.210 3.223 ( -4.935 0.000 6.704) 8.324 3.280 ( 4.716 0.000 1.985) 5.116 3.397 ( 4.114 0.000 2.588) 4.860 3.405 ( -5.979 0.000 0.815) 6.035 3.445 ( -8.712 0.000 -3.507) 9.391 3.484 ( 3.084 0.000 6.253) 6.972 3.510 ( -0.462 0.000 -0.117) 0.477 3.546 ( -2.555 0.000 10.706) 11.006 3.666 ( -2.001 0.000 0.845) 2.172 3.682 ( -5.851 0.000 6.194) 8.521 3.853 ( 5.182 0.000 6.396) 8.232 3.884 ( 8.126 0.000 4.642) 9.358 3.996 ( 0.841 0.000 8.123) 8.167 4.087 ( 4.576 0.000 5.834) 7.415 4.088 ( -8.669 0.000 0.241) 8.672 4.179 ( 1.482 0.000 2.203) 2.655 4.186 ( -2.146 0.000 1.381) 2.552 4.267 ( -0.831 0.000 4.352) 4.431 4.272 ( -3.106 0.000 2.599) 4.050 4.347 ( -5.219 0.000 2.994) 6.017 4.380 ( 3.342 0.000 0.742) 3.424 4.489 ( -10.212 0.000 -0.254) 10.215 4.522 ( -0.876 0.000 7.297) 7.349 4.588 ( 0.033 0.000 -3.295) 3.295 4.629 ( 4.397 0.000 6.774) 8.076 4.679 ( 1.210 0.000 0.349) 1.260 4.705 ( -0.695 0.000 5.150) 5.197 4.899 ( -9.239 0.000 -3.117) 9.751 4.912 ( 7.347 0.000 -6.497) 9.807 4.972 ( 6.057 0.000 -6.137) 8.622 5.005 ( -4.242 0.000 -5.441) 6.899 5.073 ( 1.557 0.000 -1.698) 2.304 5.171 ( -12.088 0.000 -2.164) 12.280 5.202 ( 1.071 0.000 0.586) 1.221 5.314 ( -0.354 0.000 0.320) 0.477 5.400 ( -4.951 0.000 4.509) 6.697 5.423 ( -4.353 0.000 0.666) 4.404 5.492 ( 0.798 0.000 -3.471) 3.562 5.614 ( -11.794 0.000 -3.519) 12.308 5.618 ( 2.254 0.000 2.797) 3.592 5.692 ( -6.327 0.000 3.992) 7.481 5.732 ( -1.462 0.000 4.099) 4.352 5.803 ( -3.456 0.000 1.594) 3.806 5.807 ( -3.161 0.000 -1.724) 3.601 5.970 ( -2.678 0.000 -1.853) 3.257 6.042 ( -0.736 0.000 -0.754) 1.054 6.277 ( -0.434 0.000 -7.814) 7.826 6.417 ( 1.229 0.000 -11.751) 11.815 6.589 ( -0.232 0.000 4.349) 4.355 6.599 ( 0.517 0.000 -0.183) 0.548 6.823 ( 1.926 0.000 4.583) 4.971 6.943 ( 5.303 0.000 3.646) 6.435 7.129 ( -0.883 0.000 -7.104) 7.159 7.257 ( -3.757 0.000 -11.357) 11.962 7.354 ( 5.174 0.000 -7.076) 8.766 7.442 ( 2.482 0.000 -7.590) 7.986 7.647 ( -0.416 0.000 2.802) 2.833 7.786 ( 2.542 0.000 4.801) 5.432 7.903 ( 1.647 0.000 -6.842) 7.037 8.125 ( 2.529 0.000 -5.661) 6.200 8.918 ( -3.433 0.000 8.446) 9.117 9.157 ( -9.412 0.000 10.351) 13.990 9.204 ( -2.098 0.000 2.738) 3.449 9.251 ( -12.748 0.000 6.004) 14.091 9.413 ( 9.150 0.000 -1.639) 9.295 9.441 ( -1.156 0.000 2.786) 3.016 9.476 ( -0.213 0.000 2.352) 2.361 9.581 ( -7.548 0.000 6.238) 9.792 9.807 ( -2.171 0.000 2.788) 3.533 9.843 ( 1.155 0.000 9.012) 9.086 9.849 ( -2.374 0.000 6.903) 7.300 10.062 ( 11.293 0.000 -6.849) 13.207 10.189 ( -9.764 0.000 4.331) 10.682 10.494 ( 7.253 0.000 -1.595) 7.426 10.624 ( 14.988 0.000 0.762) 15.007 10.661 ( -4.628 0.000 0.622) 4.670 10.837 ( 4.861 0.000 3.057) 5.742 10.993 ( -3.648 0.000 -1.929) 4.127 11.102 ( 2.426 0.000 -0.206) 2.435 11.291 ( 2.617 0.000 -4.283) 5.020 11.371 ( -9.746 0.000 13.211) 16.417 11.547 ( 6.289 0.000 -0.361) 6.300 11.555 ( -3.060 0.000 6.447) 7.136 11.626 ( 6.020 0.000 0.251) 6.025 11.679 ( -4.955 0.000 2.423) 5.515 11.755 ( -0.332 0.000 -4.395) 4.408 11.910 ( 2.267 0.000 1.529) 2.734 12.060 ( -1.394 0.000 -11.861) 11.942 12.272 ( -13.381 0.000 -8.749) 15.987 12.303 ( -6.724 0.000 -8.703) 10.998 12.542 ( 4.808 0.000 -9.555) 10.697 12.555 ( -7.562 0.000 -9.076) 11.813 17.654 ( -2.183 0.000 9.847) 10.087 17.891 ( -12.620 0.000 14.282) 19.059 17.973 ( -2.999 0.000 -1.567) 3.384 18.144 ( -1.990 0.000 4.148) 4.600 18.358 ( -3.552 0.000 9.735) 10.363 18.583 ( -4.373 0.000 -1.201) 4.534 18.888 ( -2.685 0.000 -7.807) 8.255 19.190 ( 8.199 0.000 -11.809) 14.376 19.508 ( 19.493 0.000 4.601) 20.028 19.807 ( 1.481 0.000 -7.503) 7.648 19.952 ( 21.481 0.000 -8.893) 23.249 20.214 ( 16.856 0.000 -19.732) 25.951 22.854 ( -1.412 0.000 1.065) 1.768 22.864 ( -2.100 0.000 0.999) 2.325 22.898 ( -4.281 0.000 0.587) 4.322 22.899 ( -2.509 0.000 0.169) 2.515 ======================= Grid point 57 (24/40) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 9.515 0.000 11.942) 15.269 1.528 ( 10.869 0.000 -0.649) 10.888 1.886 ( 0.509 0.000 2.843) 2.888 1.901 ( 8.759 0.000 15.511) 17.813 2.094 ( 4.595 0.000 2.302) 5.140 2.116 ( 0.288 0.000 -5.087) 5.095 2.214 ( 4.677 0.000 0.658) 4.723 2.380 ( 1.617 0.000 5.810) 6.031 2.410 ( 4.197 0.000 -5.202) 6.684 2.458 ( -2.113 0.000 0.437) 2.158 2.510 ( 2.471 0.000 0.300) 2.489 2.597 ( -3.674 0.000 -3.437) 5.031 2.621 ( -2.863 0.000 -3.463) 4.493 2.695 ( -0.286 0.000 0.906) 0.950 2.711 ( 2.456 0.000 -2.713) 3.660 2.786 ( -7.031 0.000 1.717) 7.237 2.833 ( -6.477 0.000 -0.560) 6.501 2.858 ( 3.543 0.000 -1.138) 3.722 2.873 ( -1.653 0.000 -0.374) 1.695 3.025 ( 1.184 0.000 -1.370) 1.811 3.055 ( 4.156 0.000 -1.606) 4.455 3.078 ( 2.437 0.000 -4.134) 4.798 3.112 ( -3.797 0.000 3.047) 4.869 3.169 ( 0.506 0.000 -3.906) 3.938 3.280 ( -3.820 0.000 -0.870) 3.918 3.304 ( -4.501 0.000 6.986) 8.311 3.363 ( 6.589 0.000 1.828) 6.838 3.364 ( -4.505 0.000 0.916) 4.598 3.418 ( -2.370 0.000 1.895) 3.034 3.435 ( -1.394 0.000 -1.679) 2.182 3.498 ( 5.660 0.000 7.330) 9.261 3.639 ( 12.992 0.000 10.917) 16.970 3.680 ( -3.047 0.000 0.655) 3.117 3.719 ( 6.953 0.000 0.754) 6.994 3.786 ( -10.888 0.000 0.584) 10.903 3.916 ( 1.531 0.000 4.574) 4.824 4.020 ( 1.123 0.000 1.333) 1.742 4.029 ( -3.933 0.000 4.362) 5.873 4.098 ( -5.275 0.000 5.977) 7.972 4.142 ( -0.567 0.000 1.568) 1.667 4.157 ( 0.392 0.000 6.458) 6.470 4.236 ( -2.354 0.000 2.894) 3.730 4.238 ( -0.550 0.000 3.434) 3.478 4.289 ( 0.393 0.000 3.193) 3.217 4.400 ( -4.037 0.000 0.025) 4.037 4.417 ( 3.149 0.000 8.523) 9.087 4.533 ( 2.575 0.000 5.898) 6.435 4.624 ( -3.177 0.000 6.429) 7.171 4.636 ( 2.861 0.000 -4.690) 5.494 4.744 ( 1.602 0.000 2.815) 3.239 4.759 ( 7.852 0.000 0.876) 7.901 4.781 ( 2.127 0.000 8.867) 9.119 4.968 ( -4.721 0.000 2.242) 5.227 5.005 ( 2.101 0.000 -2.876) 3.562 5.039 ( 3.612 0.000 -3.223) 4.841 5.086 ( 3.930 0.000 -7.870) 8.796 5.135 ( 2.861 0.000 -0.907) 3.001 5.184 ( -1.200 0.000 -2.789) 3.036 5.259 ( -7.057 0.000 2.357) 7.441 5.332 ( -4.481 0.000 3.261) 5.542 5.356 ( -3.041 0.000 -2.170) 3.736 5.359 ( -10.476 0.000 -3.229) 10.962 5.506 ( 0.631 0.000 -2.017) 2.113 5.521 ( -6.776 0.000 5.823) 8.934 5.605 ( -3.358 0.000 1.082) 3.528 5.672 ( -3.218 0.000 6.880) 7.596 5.720 ( -5.933 0.000 0.432) 5.949 5.755 ( -1.808 0.000 -5.858) 6.131 5.943 ( -0.056 0.000 -3.785) 3.786 6.033 ( -0.509 0.000 -1.205) 1.308 6.316 ( 3.296 0.000 -7.752) 8.424 6.436 ( 0.291 0.000 -11.850) 11.853 6.583 ( -0.156 0.000 3.602) 3.605 6.605 ( 0.111 0.000 -0.200) 0.229 6.877 ( 2.856 0.000 4.031) 4.940 7.044 ( 3.944 0.000 2.028) 4.435 7.125 ( 0.353 0.000 -7.264) 7.272 7.200 ( -1.396 0.000 -7.931) 8.053 7.425 ( 1.735 0.000 -6.439) 6.669 7.480 ( 1.248 0.000 -8.219) 8.313 7.649 ( 0.685 0.000 3.516) 3.582 7.823 ( 1.135 0.000 7.774) 7.857 7.939 ( 1.756 0.000 -6.893) 7.113 8.178 ( 2.357 0.000 -3.329) 4.079 8.865 ( -1.059 0.000 5.444) 5.546 9.002 ( -6.297 0.000 6.168) 8.815 9.045 ( -7.062 0.000 8.483) 11.037 9.108 ( -7.540 0.000 4.848) 8.964 9.404 ( -1.332 0.000 2.781) 3.084 9.433 ( -2.812 0.000 7.976) 8.458 9.444 ( -5.247 0.000 6.379) 8.259 9.584 ( 7.064 0.000 -6.306) 9.469 9.810 ( 1.808 0.000 7.457) 7.673 9.848 ( 0.770 0.000 12.458) 12.482 9.892 ( 2.502 0.000 4.684) 5.311 10.021 ( -7.165 0.000 4.527) 8.475 10.224 ( 5.156 0.000 -7.637) 9.215 10.573 ( 2.255 0.000 -6.077) 6.482 10.591 ( -2.218 0.000 -2.667) 3.469 10.902 ( 1.957 0.000 4.456) 4.867 10.915 ( 11.523 0.000 -2.769) 11.851 10.975 ( 3.629 0.000 -0.787) 3.713 11.117 ( -0.088 0.000 0.600) 0.606 11.203 ( -5.347 0.000 16.106) 16.970 11.325 ( -1.888 0.000 -5.097) 5.435 11.452 ( -6.419 0.000 8.891) 10.966 11.570 ( -1.475 0.000 3.905) 4.174 11.674 ( 4.356 0.000 -3.420) 5.538 11.729 ( 4.233 0.000 -2.031) 4.695 11.766 ( -3.050 0.000 -1.951) 3.621 11.972 ( -0.518 0.000 -2.454) 2.508 12.032 ( -6.383 0.000 -4.741) 7.951 12.036 ( 2.378 0.000 -10.944) 11.199 12.226 ( -2.962 0.000 -9.763) 10.203 12.404 ( -6.924 0.000 -9.582) 11.822 12.619 ( 2.831 0.000 -11.518) 11.860 17.620 ( -1.226 0.000 8.374) 8.463 17.730 ( -4.697 0.000 13.143) 13.957 17.920 ( -2.093 0.000 -2.163) 3.010 18.115 ( -1.029 0.000 2.844) 3.024 18.307 ( -1.774 0.000 11.030) 11.172 18.521 ( -2.045 0.000 -2.815) 3.479 18.814 ( -3.462 0.000 -8.208) 8.908 19.249 ( -1.078 0.000 -16.382) 16.417 19.835 ( 12.739 0.000 3.599) 13.238 19.951 ( 10.164 0.000 0.833) 10.198 20.287 ( 12.200 0.000 -8.790) 15.037 20.443 ( 7.140 0.000 -15.176) 16.772 22.823 ( -1.640 0.000 0.171) 1.649 22.826 ( -1.650 0.000 0.165) 1.658 22.828 ( -2.558 0.000 0.675) 2.646 22.851 ( -2.139 0.000 -0.039) 2.140 ======================= Grid point 58 (25/40) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 0.000 0.000 9.542) 9.542 1.618 ( 0.000 0.000 -3.814) 3.814 1.866 ( 0.000 0.000 2.921) 2.921 1.991 ( 0.000 0.000 19.971) 19.971 2.128 ( 0.000 0.000 -15.930) 15.930 2.236 ( 0.000 0.000 -0.319) 0.319 2.272 ( -0.000 0.000 -3.705) 3.705 2.384 ( 0.000 0.000 5.682) 5.682 2.420 ( -0.000 0.000 9.604) 9.604 2.433 ( -0.000 0.000 7.429) 7.429 2.561 ( 0.000 0.000 -8.831) 8.831 2.578 ( -0.000 0.000 -1.406) 1.406 2.593 ( 0.000 0.000 -3.698) 3.698 2.638 ( -0.000 0.000 13.120) 13.120 2.704 ( 0.000 0.000 5.397) 5.397 2.707 ( -0.000 0.000 -12.402) 12.402 2.722 ( 0.000 0.000 4.165) 4.165 2.866 ( -0.000 0.000 2.580) 2.580 2.891 ( 0.000 0.000 4.258) 4.258 3.043 ( 0.000 0.000 -4.365) 4.365 3.111 ( 0.000 0.000 -2.767) 2.767 3.161 ( 0.000 0.000 0.436) 0.436 3.166 ( 0.000 0.000 -6.741) 6.741 3.180 ( -0.000 0.000 1.203) 1.203 3.184 ( 0.000 0.000 -6.554) 6.554 3.205 ( 0.000 0.000 -5.742) 5.742 3.344 ( -0.000 0.000 -3.754) 3.754 3.355 ( 0.000 0.000 -0.283) 0.283 3.425 ( -0.000 0.000 3.726) 3.726 3.437 ( 0.000 0.000 -1.976) 1.976 3.467 ( 0.000 0.000 3.102) 3.102 3.556 ( 0.000 0.000 2.797) 2.797 3.801 ( 0.000 0.000 4.120) 4.120 3.833 ( 0.000 0.000 2.010) 2.010 3.834 ( -0.000 0.000 3.150) 3.150 3.876 ( 0.000 0.000 0.822) 0.822 4.015 ( -0.000 0.000 6.114) 6.114 4.015 ( -0.000 0.000 9.520) 9.520 4.046 ( 0.000 0.000 3.088) 3.088 4.067 ( 0.000 0.000 -2.903) 2.903 4.164 ( 0.000 0.000 4.413) 4.413 4.246 ( 0.000 0.000 4.434) 4.434 4.271 ( 0.000 0.000 5.694) 5.694 4.275 ( -0.000 0.000 5.024) 5.024 4.295 ( -0.000 0.000 -2.087) 2.087 4.469 ( 0.000 0.000 12.405) 12.405 4.559 ( 0.000 0.000 8.129) 8.129 4.566 ( 0.000 0.000 7.295) 7.295 4.670 ( 0.000 0.000 -5.720) 5.720 4.734 ( 0.000 0.000 0.681) 0.681 4.931 ( 0.000 0.000 0.678) 0.678 4.942 ( 0.000 0.000 9.245) 9.245 4.966 ( 0.000 0.000 9.489) 9.489 5.002 ( -0.000 0.000 -3.852) 3.852 5.020 ( -0.000 0.000 6.416) 6.416 5.050 ( 0.000 0.000 3.688) 3.688 5.134 ( -0.000 0.000 -7.547) 7.547 5.154 ( 0.000 0.000 -1.561) 1.561 5.213 ( -0.000 0.000 -4.341) 4.341 5.268 ( 0.000 0.000 -5.645) 5.645 5.273 ( 0.000 0.000 1.963) 1.963 5.277 ( -0.000 0.000 -1.444) 1.444 5.498 ( 0.000 0.000 4.934) 4.934 5.512 ( 0.000 0.000 0.894) 0.894 5.562 ( 0.000 0.000 -3.386) 3.386 5.629 ( 0.000 0.000 -0.334) 0.334 5.637 ( 0.000 0.000 9.048) 9.048 5.738 ( 0.000 0.000 -7.822) 7.822 5.948 ( 0.000 0.000 -6.471) 6.471 6.025 ( 0.000 0.000 0.675) 0.675 6.359 ( 0.000 0.000 -7.057) 7.057 6.432 ( 0.000 0.000 -12.438) 12.438 6.583 ( 0.000 0.000 3.318) 3.318 6.606 ( 0.000 0.000 -0.114) 0.114 6.908 ( 0.000 0.000 3.264) 3.264 7.076 ( 0.000 0.000 -0.939) 0.939 7.132 ( 0.000 0.000 -7.020) 7.020 7.198 ( 0.000 0.000 -4.417) 4.417 7.435 ( 0.000 0.000 -5.068) 5.068 7.491 ( 0.000 0.000 -8.106) 8.106 7.661 ( 0.000 0.000 3.072) 3.072 7.833 ( 0.000 0.000 9.134) 9.134 7.959 ( 0.000 0.000 -7.006) 7.006 8.202 ( 0.000 0.000 -2.097) 2.097 8.884 ( -0.000 0.000 0.591) 0.591 8.935 ( 0.000 0.000 1.732) 1.732 8.981 ( 0.000 0.000 11.202) 11.202 8.987 ( 0.000 0.000 7.604) 7.604 9.388 ( -0.000 0.000 8.943) 8.943 9.400 ( 0.000 0.000 9.542) 9.542 9.401 ( 0.000 0.000 1.417) 1.417 9.657 ( 0.000 0.000 -8.851) 8.851 9.829 ( 0.000 0.000 15.437) 15.437 9.881 ( 0.000 0.000 18.099) 18.099 9.917 ( 0.000 0.000 3.873) 3.873 9.926 ( -0.000 0.000 -5.469) 5.469 10.272 ( 0.000 0.000 -7.694) 7.694 10.571 ( 0.000 0.000 -4.440) 4.440 10.594 ( 0.000 0.000 -7.007) 7.007 10.920 ( 0.000 0.000 5.330) 5.330 10.998 ( 0.000 0.000 -11.867) 11.867 11.113 ( 0.000 0.000 5.029) 5.029 11.116 ( 0.000 0.000 3.241) 3.241 11.159 ( 0.000 0.000 12.392) 12.392 11.221 ( -0.000 0.000 -0.833) 0.833 11.382 ( 0.000 0.000 12.537) 12.537 11.614 ( 0.000 0.000 1.119) 1.119 11.682 ( 0.000 0.000 -1.445) 1.445 11.710 ( 0.000 0.000 -2.580) 2.580 11.775 ( 0.000 0.000 -3.086) 3.086 11.890 ( 0.000 0.000 -6.772) 6.772 12.043 ( 0.000 0.000 -1.297) 1.297 12.128 ( -0.000 0.000 -6.793) 6.793 12.146 ( 0.000 0.000 -12.118) 12.118 12.331 ( 0.000 0.000 -10.931) 10.931 12.647 ( 0.000 0.000 -12.265) 12.265 17.608 ( 0.000 0.000 7.650) 7.650 17.687 ( 0.000 0.000 12.648) 12.648 17.899 ( 0.000 0.000 -2.348) 2.348 18.105 ( 0.000 0.000 2.473) 2.473 18.289 ( 0.000 0.000 11.213) 11.213 18.501 ( 0.000 0.000 -3.492) 3.492 18.778 ( 0.000 0.000 -7.979) 7.979 19.229 ( 0.000 0.000 -16.296) 16.296 19.965 ( 0.000 0.000 3.050) 3.050 20.069 ( 0.000 0.000 1.410) 1.410 20.408 ( 0.000 0.000 -8.155) 8.155 20.509 ( 0.000 0.000 -12.903) 12.903 22.801 ( 0.000 0.000 0.575) 0.575 22.806 ( 0.000 0.000 -0.166) 0.166 22.808 ( 0.000 0.000 -0.113) 0.113 22.828 ( 0.000 0.000 -0.218) 0.218 ======================= Grid point 63 (26/40) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 7.752 25.924) 27.058 1.248 ( 0.000 5.851 23.091) 23.820 1.300 ( 0.000 2.900 19.860) 20.070 1.551 ( 0.000 -13.350 13.232) 18.797 1.712 ( 0.000 -2.240 8.348) 8.643 1.721 ( 0.000 -3.206 10.612) 11.086 2.050 ( 0.000 15.705 33.691) 37.172 2.219 ( 0.000 2.995 3.811) 4.847 2.234 ( 0.000 6.078 7.504) 9.656 2.265 ( 0.000 0.088 5.337) 5.338 2.496 ( 0.000 -2.286 -1.682) 2.838 2.555 ( 0.000 -7.260 3.506) 8.062 2.555 ( 0.000 2.024 -9.153) 9.374 2.591 ( 0.000 -0.456 -3.764) 3.791 2.631 ( 0.000 -6.875 -1.762) 7.097 2.644 ( 0.000 -15.779 8.876) 18.104 2.878 ( 0.000 -1.311 -6.673) 6.801 2.883 ( 0.000 -1.013 -6.938) 7.011 2.915 ( 0.000 -0.976 -4.547) 4.651 2.925 ( 0.000 -2.309 -2.327) 3.278 3.035 ( 0.000 6.935 -2.685) 7.437 3.085 ( 0.000 1.976 0.075) 1.977 3.157 ( 0.000 5.824 1.500) 6.014 3.196 ( 0.000 1.126 -1.949) 2.251 3.241 ( 0.000 -2.328 -0.790) 2.458 3.248 ( 0.000 -3.888 -6.383) 7.474 3.291 ( 0.000 5.691 -1.957) 6.019 3.412 ( 0.000 -3.232 -4.288) 5.370 3.511 ( 0.000 1.200 -6.363) 6.475 3.520 ( 0.000 -1.584 -3.166) 3.540 3.600 ( 0.000 4.191 4.961) 6.494 3.699 ( 0.000 -4.007 6.404) 7.555 3.713 ( 0.000 1.761 -0.910) 1.982 3.753 ( 0.000 -2.981 -3.712) 4.760 3.861 ( 0.000 0.833 3.318) 3.421 3.920 ( 0.000 -2.929 3.074) 4.247 4.034 ( 0.000 6.892 4.655) 8.316 4.067 ( 0.000 11.553 4.845) 12.528 4.162 ( 0.000 -4.463 4.677) 6.465 4.183 ( 0.000 8.835 1.993) 9.057 4.219 ( 0.000 -0.781 -2.830) 2.936 4.253 ( 0.000 0.112 5.419) 5.420 4.304 ( 0.000 -3.915 1.293) 4.123 4.331 ( 0.000 -5.768 3.586) 6.792 4.431 ( 0.000 2.461 -0.820) 2.594 4.473 ( 0.000 1.457 -3.017) 3.351 4.515 ( 0.000 -1.336 -1.734) 2.189 4.540 ( 0.000 -2.299 -3.033) 3.805 4.643 ( 0.000 2.011 4.566) 4.990 4.672 ( 0.000 -1.261 5.592) 5.732 4.810 ( 0.000 4.909 6.830) 8.411 4.962 ( 0.000 5.535 -0.413) 5.550 4.971 ( 0.000 -0.181 -0.956) 0.973 5.015 ( 0.000 -1.855 0.647) 1.964 5.101 ( 0.000 -8.043 6.664) 10.445 5.123 ( 0.000 -2.519 1.207) 2.793 5.255 ( 0.000 1.361 -2.998) 3.293 5.304 ( 0.000 -2.598 -2.885) 3.882 5.305 ( 0.000 0.449 -0.979) 1.077 5.349 ( 0.000 -5.076 5.511) 7.492 5.459 ( 0.000 -0.150 4.325) 4.328 5.524 ( 0.000 -6.521 1.857) 6.780 5.660 ( 0.000 3.915 -7.426) 8.395 5.663 ( 0.000 3.637 -5.556) 6.641 5.782 ( 0.000 2.388 4.952) 5.498 5.844 ( 0.000 -3.237 3.741) 4.947 5.898 ( 0.000 7.890 0.170) 7.892 6.020 ( 0.000 -4.151 1.083) 4.290 6.023 ( 0.000 3.977 -3.631) 5.385 6.068 ( 0.000 -1.274 0.501) 1.369 6.331 ( 0.000 1.508 -8.976) 9.102 6.397 ( 0.000 -5.338 -8.988) 10.453 6.585 ( 0.000 -0.155 5.553) 5.555 6.589 ( 0.000 -0.245 2.993) 3.003 6.852 ( 0.000 1.949 4.448) 4.856 6.852 ( 0.000 1.404 5.099) 5.289 7.178 ( 0.000 0.796 -8.348) 8.386 7.198 ( 0.000 -0.416 -9.020) 9.030 7.340 ( 0.000 -0.016 -10.124) 10.124 7.355 ( 0.000 -1.088 -5.791) 5.893 7.684 ( 0.000 0.839 1.953) 2.126 7.703 ( 0.000 -1.065 0.562) 1.204 7.938 ( 0.000 4.966 -7.705) 9.166 8.033 ( 0.000 -4.409 -8.690) 9.745 9.117 ( 0.000 8.196 5.424) 9.828 9.189 ( 0.000 0.294 -4.150) 4.161 9.198 ( 0.000 -0.068 -2.344) 2.345 9.228 ( 0.000 -2.230 -0.269) 2.246 9.407 ( 0.000 1.959 0.803) 2.117 9.498 ( 0.000 -6.927 7.249) 10.026 9.595 ( 0.000 3.614 1.090) 3.774 9.639 ( 0.000 0.739 3.274) 3.356 9.752 ( 0.000 4.700 8.366) 9.595 9.906 ( 0.000 -8.515 9.849) 13.019 10.043 ( 0.000 -0.031 8.744) 8.744 10.064 ( 0.000 -1.760 6.454) 6.690 10.202 ( 0.000 3.440 1.769) 3.868 10.280 ( 0.000 -4.331 -0.349) 4.345 10.480 ( 0.000 2.460 -6.039) 6.521 10.549 ( 0.000 -4.743 -5.467) 7.238 10.735 ( 0.000 2.806 3.516) 4.499 10.810 ( 0.000 -5.399 5.728) 7.871 11.198 ( 0.000 4.110 0.986) 4.227 11.252 ( 0.000 -0.980 -5.497) 5.584 11.339 ( 0.000 2.581 1.125) 2.815 11.400 ( 0.000 -1.813 -2.306) 2.934 11.662 ( 0.000 5.088 9.305) 10.605 11.718 ( 0.000 -1.242 10.617) 10.689 11.812 ( 0.000 8.403 8.898) 12.239 11.928 ( 0.000 0.668 -9.430) 9.454 11.945 ( 0.000 -1.641 -9.366) 9.509 12.007 ( 0.000 -9.416 7.462) 12.014 12.428 ( 0.000 6.491 -8.904) 11.019 12.531 ( 0.000 -3.348 -5.877) 6.763 12.607 ( 0.000 3.902 -12.994) 13.567 12.677 ( 0.000 -2.787 -12.932) 13.229 17.859 ( 0.000 14.294 13.504) 19.664 18.090 ( 0.000 5.322 2.290) 5.794 18.160 ( 0.000 -7.005 7.228) 10.066 18.315 ( 0.000 -27.532 9.980) 29.285 18.646 ( 0.000 0.227 0.764) 0.796 18.651 ( 0.000 -0.244 0.693) 0.735 18.729 ( 0.000 -0.199 -1.606) 1.618 18.732 ( 0.000 -1.137 -1.490) 1.875 19.234 ( 0.000 2.391 -0.399) 2.424 19.286 ( 0.000 -2.269 -4.304) 4.865 19.564 ( 0.000 20.511 -18.962) 27.933 19.839 ( 0.000 -9.198 -21.201) 23.110 22.887 ( 0.000 0.765 2.433) 2.550 22.903 ( 0.000 -0.850 2.555) 2.693 22.979 ( 0.000 1.906 -0.597) 1.997 23.007 ( 0.000 -0.931 -0.548) 1.080 ======================= Grid point 64 (27/40) ======================= q-point: ( 0.12 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 3.648 7.043 22.294) 23.663 1.230 ( 0.993 2.233 19.301) 19.455 1.433 ( 9.575 5.707 16.464) 19.883 1.699 ( 9.848 -12.599 12.879) 20.532 1.798 ( 6.905 -2.175 8.069) 10.840 1.849 ( 13.718 -3.505 7.339) 15.948 2.126 ( 3.678 9.411 14.823) 17.939 2.247 ( 1.639 -0.820 4.851) 5.186 2.293 ( 2.928 6.220 2.443) 7.296 2.367 ( 11.486 1.840 12.119) 16.798 2.497 ( 3.165 0.166 0.591) 3.224 2.517 ( 0.782 -0.483 -1.617) 1.860 2.559 ( -0.507 0.730 -4.164) 4.258 2.604 ( 2.334 1.446 -4.133) 4.962 2.671 ( 2.379 -6.553 -0.227) 6.975 2.732 ( 6.472 -10.727 6.102) 13.935 2.820 ( -2.824 -0.879 -2.797) 4.071 2.892 ( -0.654 -3.982 -3.578) 5.393 2.940 ( 1.533 0.591 -3.446) 3.818 2.973 ( 1.917 -0.870 -5.434) 5.828 3.018 ( -1.656 2.947 -6.871) 7.658 3.079 ( -3.863 -0.117 -4.033) 5.586 3.133 ( -0.746 1.450 -1.768) 2.405 3.164 ( -1.455 1.363 0.975) 2.220 3.176 ( -0.149 -0.720 5.172) 5.224 3.238 ( 1.382 -1.813 2.223) 3.184 3.340 ( 1.663 3.553 -1.176) 4.096 3.400 ( -1.576 1.062 -4.317) 4.717 3.502 ( -0.814 -2.562 -3.064) 4.077 3.520 ( -3.504 -0.948 0.551) 3.671 3.601 ( -1.015 0.966 1.100) 1.781 3.654 ( -3.570 -0.717 5.161) 6.316 3.705 ( -0.708 1.300 0.499) 1.562 3.757 ( 2.002 -0.850 1.496) 2.640 3.841 ( -1.794 1.700 4.141) 4.822 3.865 ( -6.012 -0.439 5.288) 8.018 4.050 ( 2.719 5.585 5.734) 8.454 4.078 ( -0.175 5.354 3.147) 6.213 4.102 ( -4.555 5.365 1.580) 7.213 4.177 ( 1.737 -4.805 6.167) 8.008 4.191 ( -5.876 -3.315 1.819) 6.988 4.213 ( -1.800 -3.013 2.105) 4.093 4.328 ( 5.454 3.742 2.151) 6.955 4.393 ( 1.178 -2.227 1.697) 3.037 4.419 ( 0.093 4.798 -2.677) 5.495 4.495 ( 1.675 -3.285 0.405) 3.710 4.545 ( 1.366 -0.282 1.396) 1.973 4.585 ( 0.159 -3.176 0.631) 3.242 4.624 ( 0.878 3.166 1.426) 3.581 4.697 ( -0.723 -2.999 -0.404) 3.111 4.767 ( -2.581 4.348 1.465) 5.264 4.878 ( -5.042 4.283 -1.958) 6.899 4.902 ( -1.909 -0.809 1.467) 2.540 4.987 ( -1.304 -3.219 -1.368) 3.733 5.084 ( -5.523 -0.834 -0.304) 5.594 5.135 ( -2.593 -4.607 0.396) 5.302 5.176 ( -0.152 3.953 3.450) 5.249 5.291 ( -1.543 -6.955 3.439) 7.911 5.330 ( 1.478 2.411 0.322) 2.846 5.422 ( -0.490 -5.021 0.943) 5.133 5.488 ( 4.027 3.348 0.751) 5.290 5.526 ( -2.533 1.556 -2.865) 4.129 5.626 ( -2.925 0.910 -5.609) 6.391 5.636 ( -1.201 -3.539 0.136) 3.740 5.744 ( -1.669 4.518 2.172) 5.284 5.820 ( -2.796 -2.848 1.541) 4.278 5.865 ( -3.264 6.254 1.969) 7.324 5.947 ( -5.456 0.500 1.488) 5.677 6.012 ( -2.184 -0.583 -1.786) 2.881 6.041 ( -2.276 -2.262 0.433) 3.238 6.318 ( -1.259 0.792 -8.847) 8.971 6.367 ( -1.740 -4.234 -9.579) 10.617 6.586 ( 0.139 -0.075 3.592) 3.595 6.588 ( 0.118 -0.248 3.278) 3.289 6.852 ( 0.329 2.670 4.607) 5.335 6.871 ( 1.922 0.442 5.036) 5.409 7.170 ( -0.796 1.966 -9.158) 9.400 7.223 ( 1.477 -2.868 -10.615) 11.094 7.337 ( 0.413 1.794 -8.635) 8.829 7.375 ( 1.955 -1.768 -6.383) 6.906 7.677 ( -0.318 1.575 2.146) 2.680 7.713 ( 1.137 -1.984 1.992) 3.033 7.941 ( 0.479 5.226 -7.181) 8.894 8.043 ( 0.979 -4.675 -7.824) 9.167 9.075 ( -3.429 8.384 5.907) 10.814 9.196 ( -0.409 -2.449 -1.356) 2.829 9.249 ( 5.172 1.166 -0.428) 5.319 9.296 ( 4.296 -4.319 0.148) 6.093 9.401 ( -5.833 2.517 5.940) 8.697 9.465 ( -6.437 -2.636 6.093) 9.247 9.534 ( -1.209 5.620 3.996) 7.001 9.624 ( 0.616 -2.130 4.851) 5.334 9.764 ( 0.326 -3.481 2.358) 4.217 9.798 ( -1.094 -5.205 5.465) 7.626 10.023 ( -8.132 2.830 5.496) 10.215 10.030 ( -8.374 1.698 2.017) 8.780 10.247 ( 13.966 3.072 5.734) 15.406 10.333 ( 5.758 -4.951 -0.012) 7.594 10.498 ( -1.320 6.626 -1.814) 6.995 10.637 ( 1.217 -6.872 -2.379) 7.374 10.759 ( 5.545 4.186 3.844) 7.940 10.877 ( 7.696 -7.783 2.119) 11.148 11.168 ( -1.925 4.442 -0.382) 4.856 11.223 ( -2.290 -2.356 -5.650) 6.536 11.381 ( 2.855 1.984 1.310) 3.715 11.429 ( 1.399 -3.227 4.905) 6.036 11.631 ( -4.867 4.138 8.170) 10.371 11.683 ( 0.216 0.760 4.446) 4.516 11.799 ( -2.821 5.799 10.126) 12.006 11.851 ( -4.733 -0.006 -2.839) 5.520 11.944 ( -4.708 -1.881 -0.731) 5.122 11.972 ( 1.561 -3.935 -10.388) 11.217 12.426 ( -4.745 -1.058 -8.294) 9.614 12.431 ( -2.611 -0.418 -9.412) 9.777 12.577 ( -4.740 5.080 -10.751) 12.801 12.651 ( -3.138 -2.293 -11.091) 11.753 17.795 ( -5.177 10.058 12.611) 16.941 18.042 ( -11.274 -9.833 9.359) 17.646 18.079 ( -4.102 -0.446 4.052) 5.783 18.167 ( -4.081 -5.117 5.405) 8.489 18.513 ( -9.504 4.084 4.920) 11.455 18.602 ( -7.691 -5.715 2.282) 9.850 18.831 ( 13.127 2.770 -1.782) 13.534 18.903 ( 15.108 -5.995 -2.354) 16.423 19.422 ( 4.385 12.214 -6.730) 14.619 19.513 ( 19.493 0.246 -5.768) 20.330 19.752 ( 20.267 -0.191 -18.401) 27.375 19.815 ( 0.323 -5.184 -18.450) 19.167 22.880 ( -0.701 0.630 2.042) 2.249 22.893 ( -1.034 -0.625 2.128) 2.447 22.954 ( -2.388 1.194 -0.230) 2.680 22.973 ( -3.252 -0.663 -0.125) 3.321 ======================= Grid point 65 (28/40) ======================= q-point: ( 0.25 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 10.839 2.831 11.767) 16.247 1.310 ( 6.371 1.749 13.930) 15.417 1.658 ( 13.776 3.416 11.131) 18.037 1.839 ( 5.724 -12.142 9.039) 16.183 1.961 ( 7.737 7.933 4.531) 11.972 2.132 ( 11.473 -7.428 2.093) 13.827 2.185 ( 4.294 4.620 5.776) 8.552 2.259 ( -0.566 1.163 5.292) 5.448 2.336 ( 2.110 2.959 -0.152) 3.637 2.433 ( -0.997 -4.263 -9.533) 10.491 2.510 ( -0.950 -0.210 -4.348) 4.455 2.537 ( 0.313 -3.939 1.388) 4.188 2.656 ( 2.257 3.037 -7.177) 8.113 2.711 ( -0.581 -1.796 -6.582) 6.847 2.771 ( 6.388 2.472 1.886) 7.105 2.797 ( 2.008 3.901 4.655) 6.397 2.857 ( 5.194 0.249 3.846) 6.468 2.878 ( 0.233 -3.167 -0.580) 3.228 2.906 ( -0.569 1.182 -0.682) 1.479 2.976 ( -1.009 1.818 -5.629) 6.001 2.990 ( 0.588 -4.020 -2.701) 4.879 3.048 ( 1.128 -3.749 -1.659) 4.252 3.117 ( 0.244 5.570 -0.912) 5.649 3.190 ( -2.454 -2.017 6.451) 7.191 3.213 ( 5.522 2.081 5.936) 8.370 3.272 ( 2.873 -2.220 -0.252) 3.639 3.359 ( 0.081 -0.044 0.110) 0.143 3.416 ( -5.971 -1.654 1.072) 6.288 3.432 ( 1.909 0.873 5.435) 5.826 3.453 ( 2.809 -1.000 3.346) 4.481 3.547 ( -2.263 2.269 8.422) 9.011 3.605 ( -3.108 0.015 5.791) 6.572 3.699 ( -3.147 3.334 3.106) 5.538 3.737 ( -2.505 6.180 1.135) 6.764 3.770 ( -1.401 -4.681 3.735) 6.150 3.854 ( 4.212 -3.998 3.892) 6.991 3.988 ( -5.788 -2.502 2.531) 6.795 4.035 ( -9.109 -6.404 1.031) 11.182 4.100 ( 1.730 4.788 6.455) 8.221 4.138 ( 4.112 2.166 5.626) 7.297 4.192 ( -1.364 -2.089 3.209) 4.065 4.212 ( 1.189 -4.372 4.997) 6.745 4.353 ( -2.324 6.296 1.174) 6.813 4.389 ( -1.745 3.294 2.860) 4.699 4.439 ( 0.255 4.855 -0.892) 4.943 4.492 ( -5.866 0.178 2.143) 6.248 4.548 ( -2.035 -4.772 -2.349) 5.695 4.564 ( -1.309 -4.811 2.127) 5.421 4.604 ( 1.417 1.631 1.910) 2.884 4.651 ( 4.776 -1.107 5.675) 7.500 4.766 ( -0.230 5.730 1.508) 5.930 4.853 ( -3.360 -1.559 -4.278) 5.659 4.933 ( 2.349 2.314 -2.610) 4.205 4.990 ( 3.001 -0.677 -6.299) 7.010 4.999 ( 1.753 2.464 -5.008) 5.850 5.080 ( -0.125 -3.523 -0.333) 3.540 5.184 ( -2.787 -0.050 -0.524) 2.836 5.210 ( -6.595 -0.165 2.068) 6.914 5.308 ( -2.777 -0.120 3.431) 4.416 5.336 ( -4.757 -2.973 2.976) 6.350 5.454 ( -2.572 4.830 -1.805) 5.762 5.538 ( -0.620 3.536 -0.572) 3.636 5.574 ( -2.253 -3.095 -0.643) 3.882 5.630 ( -3.607 -1.554 2.517) 4.665 5.695 ( -5.115 1.464 -4.632) 7.054 5.730 ( -4.681 -4.468 1.319) 6.603 5.797 ( -3.602 3.265 2.380) 5.413 5.829 ( -5.090 1.066 2.648) 5.836 5.954 ( -3.216 -0.491 -1.483) 3.576 5.995 ( -2.252 -3.942 -0.694) 4.593 6.307 ( 1.299 2.937 -8.860) 9.424 6.375 ( 2.001 -3.779 -10.619) 11.447 6.590 ( 0.089 0.139 2.651) 2.656 6.594 ( 0.344 -0.311 2.095) 2.145 6.877 ( 2.471 4.088 4.917) 6.855 6.931 ( 4.265 -1.499 4.731) 6.544 7.150 ( -1.088 2.416 -9.507) 9.869 7.214 ( -2.101 -3.742 -11.572) 12.342 7.381 ( 3.584 2.267 -7.262) 8.410 7.423 ( 2.672 -1.891 -7.493) 8.177 7.677 ( 0.229 3.013 3.457) 4.592 7.744 ( 1.773 -3.608 4.368) 5.936 7.962 ( 1.644 5.425 -6.151) 8.364 8.072 ( 2.050 -5.280 -5.741) 8.065 8.996 ( -4.705 7.662 7.143) 11.483 9.144 ( -6.296 -6.248 5.309) 10.338 9.209 ( -8.475 4.776 7.603) 12.347 9.277 ( -7.136 0.930 4.617) 8.550 9.348 ( -0.659 -4.568 2.023) 5.039 9.371 ( 3.811 -3.576 0.123) 5.227 9.533 ( -2.765 3.116 7.679) 8.736 9.582 ( -5.947 -1.018 6.145) 8.612 9.759 ( 1.714 -1.211 3.861) 4.395 9.787 ( -1.246 -2.615 -1.425) 3.229 9.949 ( 1.009 4.644 6.703) 8.217 10.018 ( 4.916 -3.060 -0.091) 5.791 10.318 ( -3.949 10.759 2.218) 11.673 10.508 ( 7.867 -4.265 3.920) 9.769 10.553 ( 0.991 -1.885 -2.698) 3.437 10.609 ( 8.050 -3.840 1.418) 9.031 10.900 ( 5.770 6.585 -0.545) 8.772 11.024 ( 4.909 -3.518 -0.301) 6.047 11.113 ( -3.319 4.418 -2.454) 6.046 11.196 ( -0.999 -3.730 -0.751) 3.934 11.411 ( -1.848 -3.907 8.585) 9.611 11.441 ( 3.120 -5.767 4.026) 7.694 11.553 ( -1.315 6.453 3.180) 7.313 11.667 ( -4.704 -3.316 2.063) 6.114 11.718 ( -2.094 6.913 4.269) 8.390 11.825 ( -1.411 -0.082 2.190) 2.606 11.877 ( -0.420 1.137 -6.120) 6.239 11.983 ( -0.696 -6.767 -11.539) 13.395 12.274 ( -7.281 5.782 -10.239) 13.830 12.399 ( -5.124 -3.580 -9.862) 11.676 12.487 ( -2.432 3.803 -8.263) 9.415 12.569 ( -3.349 -2.046 -9.222) 10.022 17.701 ( -3.968 4.918 10.954) 12.646 17.817 ( -8.866 -6.375 12.951) 16.940 18.026 ( -2.720 4.715 -0.636) 5.480 18.114 ( -2.027 -3.607 2.340) 4.753 18.381 ( -4.587 2.761 8.267) 9.849 18.472 ( -5.317 -7.060 3.306) 9.436 19.011 ( 1.936 8.520 -9.413) 12.843 19.140 ( 7.402 -5.017 -10.686) 13.933 19.579 ( 13.825 6.618 1.427) 15.394 19.717 ( 6.559 -7.260 -3.822) 10.504 20.034 ( 18.493 6.514 -12.537) 23.272 20.155 ( 17.531 -5.654 -17.323) 25.286 22.858 ( -1.584 0.354 1.149) 1.989 22.864 ( -1.891 -0.169 1.152) 2.221 22.896 ( -3.607 0.059 0.252) 3.616 22.899 ( -3.437 -0.145 0.234) 3.448 ======================= Grid point 66 (29/40) ======================= q-point: ( 0.38 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 5.380 -1.210 8.164) 9.852 1.468 ( 5.485 -4.688 5.418) 9.023 1.926 ( 11.471 3.763 5.509) 13.270 2.002 ( 12.003 -2.968 1.422) 12.446 2.056 ( 3.481 11.478 8.723) 14.831 2.223 ( -2.685 5.312 -0.650) 5.987 2.249 ( 4.768 1.449 0.514) 5.009 2.301 ( 2.373 -8.377 1.389) 8.816 2.376 ( 2.085 -2.762 -0.520) 3.500 2.384 ( -1.519 -3.813 -7.003) 8.117 2.533 ( 2.962 -0.234 4.220) 5.161 2.561 ( 0.460 -1.061 3.674) 3.851 2.674 ( -0.026 3.382 -5.418) 6.387 2.706 ( 0.696 -0.270 -3.664) 3.739 2.724 ( -4.381 2.444 2.902) 5.796 2.786 ( -4.880 -1.451 4.042) 6.501 2.845 ( -1.269 -0.174 -1.629) 2.073 2.859 ( -7.155 1.855 -0.064) 7.392 2.881 ( 0.996 0.687 -2.097) 2.421 2.975 ( -1.050 -5.045 -1.434) 5.349 3.034 ( 4.598 3.312 -2.896) 6.364 3.108 ( 2.752 1.337 -1.908) 3.606 3.148 ( 1.851 -1.463 -1.761) 2.944 3.164 ( 0.097 0.453 -1.857) 1.914 3.248 ( -3.961 -0.579 -1.870) 4.418 3.301 ( -0.894 -5.031 0.650) 5.151 3.327 ( -2.821 2.819 2.680) 4.805 3.362 ( 1.417 -0.264 -1.057) 1.788 3.438 ( -4.803 2.519 3.273) 6.335 3.494 ( -1.342 -0.758 4.237) 4.509 3.524 ( -3.383 5.310 3.587) 7.246 3.614 ( 5.909 -3.295 6.765) 9.567 3.689 ( 5.183 -2.357 3.860) 6.879 3.725 ( -5.836 -4.233 2.219) 7.543 3.748 ( -0.272 4.733 0.578) 4.776 3.835 ( 2.182 -0.858 3.226) 3.988 3.967 ( 1.187 -5.422 5.703) 7.958 3.991 ( 3.714 -4.277 6.527) 8.642 4.089 ( -4.797 1.892 2.829) 5.882 4.141 ( 0.845 -0.525 6.008) 6.090 4.191 ( 0.603 -1.537 2.316) 2.844 4.218 ( 0.032 0.321 1.946) 1.973 4.333 ( 1.826 5.989 2.606) 6.782 4.358 ( 1.676 6.579 6.437) 9.355 4.392 ( -4.378 1.152 2.855) 5.352 4.423 ( -3.269 2.243 3.257) 5.131 4.501 ( -2.390 -5.068 1.815) 5.890 4.532 ( -0.530 -8.683 7.196) 11.290 4.700 ( 5.162 6.090 0.023) 7.983 4.735 ( 1.764 3.472 5.867) 7.042 4.796 ( 3.559 -0.936 0.564) 3.723 4.820 ( 3.073 -0.677 0.550) 3.194 4.995 ( 2.359 1.569 -0.544) 2.885 5.009 ( -3.416 3.894 1.321) 5.346 5.049 ( 1.487 -2.592 -3.566) 4.652 5.070 ( 1.112 -1.254 -4.760) 5.046 5.142 ( 2.651 1.190 -3.310) 4.405 5.157 ( -1.853 0.040 -0.072) 1.855 5.230 ( -4.433 -1.352 3.055) 5.551 5.277 ( -1.890 -4.745 -0.522) 5.134 5.413 ( -4.043 3.204 -1.778) 5.456 5.427 ( -8.512 5.401 1.094) 10.140 5.480 ( -5.413 -0.906 4.759) 7.264 5.538 ( -1.947 0.488 1.149) 2.313 5.605 ( -3.845 -0.310 -3.215) 5.021 5.654 ( -4.242 -4.432 -2.133) 6.496 5.722 ( -3.390 3.715 4.769) 6.931 5.764 ( -2.221 -0.207 -2.077) 3.048 5.915 ( -0.556 -1.304 -2.322) 2.721 5.959 ( -1.331 -5.397 -0.697) 5.602 6.360 ( 3.274 3.396 -9.223) 10.360 6.416 ( 1.663 -2.217 -10.994) 11.338 6.587 ( -0.289 0.377 2.351) 2.398 6.596 ( -0.164 -0.611 1.161) 1.322 6.940 ( 3.390 5.325 4.627) 7.826 7.021 ( 4.169 -2.661 3.955) 6.333 7.134 ( -0.552 1.187 -9.077) 9.171 7.172 ( -1.605 -2.511 -9.536) 9.991 7.440 ( 1.953 1.378 -7.144) 7.534 7.467 ( 1.595 -1.253 -7.939) 8.194 7.684 ( 0.448 3.755 4.872) 6.167 7.772 ( 0.939 -4.683 6.837) 8.340 7.998 ( 1.763 5.564 -5.482) 8.007 8.115 ( 2.003 -5.890 -3.769) 7.274 8.905 ( -3.765 4.028 6.056) 8.190 8.989 ( -7.138 -4.150 6.365) 10.426 9.084 ( -4.208 7.433 6.353) 10.645 9.169 ( -5.652 2.878 5.943) 8.692 9.309 ( -1.810 -5.213 2.035) 5.881 9.361 ( -3.997 -7.554 1.215) 8.633 9.481 ( -2.374 0.985 7.157) 7.605 9.505 ( -0.076 -2.814 3.803) 4.732 9.806 ( 2.343 -0.859 9.607) 9.926 9.809 ( 2.309 -0.647 6.724) 7.139 9.982 ( 1.187 5.305 5.157) 7.493 10.049 ( -1.440 -0.841 0.501) 1.742 10.299 ( 1.395 8.587 -4.073) 9.606 10.485 ( -1.539 -9.388 -3.126) 10.014 10.671 ( 5.332 8.699 -1.850) 10.369 10.833 ( 9.960 -7.048 -0.058) 12.202 10.975 ( 3.415 5.743 0.476) 6.699 11.065 ( -0.124 7.159 -1.347) 7.286 11.078 ( 0.823 -4.191 0.598) 4.313 11.160 ( -2.251 -2.534 4.517) 5.648 11.401 ( -0.117 2.625 7.021) 7.497 11.449 ( -4.121 2.219 2.635) 5.371 11.566 ( -2.015 -6.566 1.769) 7.092 11.575 ( 1.295 -3.717 1.895) 4.369 11.695 ( -0.913 1.285 -0.584) 1.682 11.749 ( -4.400 -3.318 -0.294) 5.519 11.906 ( 0.659 -0.814 -6.245) 6.332 11.936 ( -2.833 -4.346 -7.211) 8.883 12.191 ( -0.544 8.930 -8.444) 12.302 12.316 ( -2.797 -2.214 -9.837) 10.464 12.419 ( -3.415 7.433 -8.989) 12.154 12.565 ( 1.211 -5.778 -10.851) 12.353 17.644 ( -1.923 2.448 9.408) 9.910 17.699 ( -3.593 -2.875 11.725) 12.595 17.980 ( -1.766 5.702 -2.007) 6.298 18.084 ( -1.069 -3.885 0.730) 4.095 18.318 ( -2.135 1.550 9.420) 9.783 18.395 ( -2.648 -7.367 2.926) 8.358 18.980 ( -2.667 12.040 -11.327) 16.744 19.174 ( -1.645 -7.748 -14.881) 16.858 19.861 ( 12.319 2.587 3.028) 12.946 19.918 ( 11.138 -2.983 1.714) 11.657 20.330 ( 10.768 3.966 -10.625) 15.639 20.407 ( 8.333 -3.558 -13.745) 16.463 22.821 ( -1.907 0.059 0.429) 1.956 22.824 ( -2.123 -0.274 0.590) 2.220 22.835 ( -1.928 0.652 0.020) 2.036 22.847 ( -2.053 -0.466 -0.049) 2.105 ======================= Grid point 67 (30/40) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 0.000 -4.591 8.490) 9.652 1.500 ( 0.000 -5.642 2.594) 6.210 2.031 ( 0.000 9.560 -2.138) 9.796 2.142 ( 0.000 7.335 16.323) 17.895 2.172 ( 0.000 -1.169 -6.488) 6.592 2.175 ( -0.000 5.534 -11.388) 12.661 2.286 ( 0.000 -5.440 3.701) 6.579 2.287 ( -0.000 0.065 0.785) 0.787 2.434 ( 0.000 1.265 6.033) 6.164 2.463 ( -0.000 -1.254 2.437) 2.741 2.513 ( -0.000 -6.985 14.209) 15.833 2.559 ( 0.000 -8.202 -0.422) 8.213 2.607 ( 0.000 7.219 3.775) 8.146 2.677 ( 0.000 5.058 -6.009) 7.854 2.698 ( 0.000 -1.805 6.692) 6.931 2.737 ( -0.000 8.591 -2.384) 8.915 2.753 ( 0.000 -0.259 -0.193) 0.323 2.835 ( 0.000 -2.670 1.254) 2.950 2.919 ( 0.000 1.238 -1.196) 1.722 2.986 ( 0.000 -6.260 -5.864) 8.578 3.115 ( 0.000 -0.532 -4.449) 4.480 3.129 ( 0.000 0.594 -4.795) 4.832 3.147 ( 0.000 0.015 -3.433) 3.433 3.192 ( 0.000 4.131 0.134) 4.133 3.194 ( -0.000 -4.428 -3.507) 5.648 3.242 ( -0.000 -0.287 2.096) 2.115 3.293 ( 0.000 3.779 -3.498) 5.149 3.363 ( 0.000 -3.699 -5.928) 6.987 3.419 ( -0.000 -1.275 2.219) 2.559 3.434 ( 0.000 -3.426 1.892) 3.913 3.510 ( -0.000 0.592 1.439) 1.556 3.524 ( 0.000 3.872 -0.396) 3.892 3.704 ( 0.000 -2.214 4.398) 4.924 3.771 ( 0.000 -5.156 2.957) 5.944 3.863 ( -0.000 -2.004 0.946) 2.216 3.869 ( 0.000 0.180 2.882) 2.887 3.921 ( -0.000 -3.527 1.805) 3.962 3.949 ( 0.000 -3.281 5.556) 6.452 4.115 ( 0.000 6.369 6.404) 9.032 4.180 ( 0.000 1.680 -0.342) 1.714 4.217 ( 0.000 4.469 7.627) 8.840 4.253 ( -0.000 -1.148 4.434) 4.581 4.273 ( 0.000 4.014 1.537) 4.298 4.373 ( 0.000 5.863 1.879) 6.157 4.392 ( -0.031 -6.828 9.850) 11.986 4.393 ( 0.031 8.687 7.707) 11.613 4.471 ( 0.000 -5.364 4.076) 6.737 4.530 ( 0.000 -4.729 8.007) 9.300 4.734 ( 0.000 2.094 5.015) 5.435 4.756 ( 0.000 4.821 -0.998) 4.924 4.863 ( 0.000 -4.126 0.564) 4.165 4.864 ( 0.000 -7.739 2.458) 8.120 4.974 ( 0.000 3.388 2.920) 4.472 5.043 ( -0.000 -2.269 1.716) 2.845 5.053 ( 0.000 5.011 6.525) 8.227 5.077 ( 0.000 1.271 3.836) 4.041 5.132 ( 0.000 0.122 -3.974) 3.976 5.183 ( -0.000 -1.234 -5.296) 5.438 5.194 ( -0.000 -0.660 -1.637) 1.765 5.217 ( 0.000 -0.033 -5.417) 5.417 5.326 ( -0.000 3.903 0.581) 3.946 5.348 ( 0.000 3.621 1.178) 3.808 5.457 ( 0.000 -1.459 3.975) 4.234 5.511 ( 0.000 -2.347 1.262) 2.665 5.580 ( -0.000 0.519 -4.141) 4.173 5.580 ( 0.000 -1.992 -2.713) 3.365 5.688 ( 0.000 4.248 5.817) 7.203 5.741 ( 0.000 -0.608 -3.671) 3.721 5.916 ( 0.000 -2.092 -4.600) 5.053 5.944 ( 0.000 -5.466 0.729) 5.514 6.401 ( 0.000 2.661 -9.058) 9.441 6.429 ( 0.000 -0.533 -11.489) 11.501 6.584 ( 0.000 0.128 2.505) 2.508 6.592 ( 0.000 -0.867 0.736) 1.138 6.979 ( 0.000 6.104 4.331) 7.485 7.064 ( 0.000 -1.850 2.702) 3.274 7.128 ( 0.000 0.026 -8.588) 8.588 7.158 ( 0.000 -3.279 -7.881) 8.536 7.457 ( 0.000 1.676 -6.566) 6.776 7.482 ( 0.000 -0.945 -7.848) 7.905 7.690 ( 0.000 3.562 5.147) 6.259 7.781 ( 0.000 -4.943 7.941) 9.354 8.018 ( 0.000 5.651 -5.336) 7.772 8.137 ( 0.000 -6.032 -2.891) 6.689 8.873 ( 0.000 0.708 3.319) 3.394 8.910 ( 0.000 -2.956 6.972) 7.573 9.045 ( 0.000 8.696 1.961) 8.914 9.094 ( 0.000 5.345 9.846) 11.204 9.295 ( 0.000 -5.634 3.695) 6.738 9.316 ( 0.000 -7.628 1.400) 7.755 9.455 ( 0.000 1.511 7.536) 7.686 9.509 ( 0.000 -6.567 1.754) 6.797 9.830 ( 0.000 0.133 13.942) 13.942 9.841 ( 0.000 -1.414 12.694) 12.772 9.991 ( 0.000 4.367 4.217) 6.071 10.025 ( 0.000 2.647 -4.849) 5.524 10.318 ( 0.000 5.979 -5.846) 8.362 10.473 ( 0.000 -8.627 -5.110) 10.027 10.722 ( 0.000 11.825 -3.033) 12.208 10.939 ( 0.000 -9.183 -3.091) 9.689 11.004 ( 0.000 7.108 1.452) 7.255 11.097 ( 0.000 1.392 3.467) 3.735 11.103 ( 0.000 -2.777 1.072) 2.976 11.120 ( 0.000 -0.022 2.749) 2.749 11.375 ( 0.000 10.434 3.019) 10.863 11.387 ( 0.000 2.645 8.567) 8.966 11.565 ( 0.000 -12.400 -0.165) 12.401 11.575 ( 0.000 -8.710 0.454) 8.722 11.667 ( 0.000 0.993 0.580) 1.150 11.722 ( 0.000 -2.286 -0.747) 2.405 11.878 ( 0.000 1.498 -6.971) 7.130 11.937 ( 0.000 -4.083 -4.951) 6.418 12.199 ( 0.000 5.521 -7.744) 9.510 12.288 ( 0.000 -2.957 -9.749) 10.188 12.385 ( 0.000 12.731 -10.238) 16.336 12.579 ( 0.000 -7.222 -11.619) 13.681 17.626 ( 0.000 1.807 8.733) 8.918 17.665 ( 0.000 -2.049 11.198) 11.384 17.962 ( 0.000 6.107 -2.429) 6.573 18.073 ( 0.000 -4.041 0.214) 4.047 18.297 ( 0.000 1.188 9.631) 9.704 18.369 ( 0.000 -7.470 2.650) 7.927 18.950 ( 0.000 12.355 -11.162) 16.650 19.150 ( 0.000 -8.043 -14.735) 16.787 19.990 ( 0.000 2.429 2.666) 3.607 20.041 ( 0.000 -2.593 1.859) 3.191 20.436 ( 0.000 2.596 -9.509) 9.857 20.486 ( 0.000 -2.272 -11.852) 12.068 22.800 ( -0.000 -0.088 0.488) 0.496 22.800 ( 0.000 -0.174 0.205) 0.268 22.817 ( 0.000 0.527 -0.318) 0.615 22.825 ( 0.000 -0.298 -0.284) 0.412 ======================= Grid point 81 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 0.000 0.000 21.252) 21.252 1.630 ( 0.000 0.000 24.615) 24.615 1.688 ( 0.000 0.000 17.527) 17.527 1.770 ( 0.000 0.000 0.201) 0.201 1.952 ( 0.000 0.000 8.046) 8.046 1.998 ( 0.000 0.000 0.209) 0.209 2.092 ( 0.000 0.000 -5.452) 5.452 2.134 ( 0.000 0.000 -16.826) 16.826 2.327 ( 0.000 0.000 -0.126) 0.126 2.400 ( 0.000 0.000 -5.360) 5.360 2.404 ( 0.000 0.000 -9.360) 9.360 2.467 ( 0.000 0.000 12.073) 12.073 2.471 ( 0.000 0.000 -4.649) 4.649 2.501 ( 0.000 0.000 9.802) 9.802 2.685 ( 0.000 0.000 -10.216) 10.216 2.738 ( 0.000 0.000 -12.837) 12.837 2.776 ( 0.000 0.000 18.808) 18.808 2.878 ( 0.000 0.000 1.694) 1.694 2.922 ( 0.000 0.000 -1.916) 1.916 2.946 ( 0.000 0.000 5.947) 5.947 3.013 ( 0.000 0.000 -0.129) 0.129 3.071 ( 0.000 0.000 -1.951) 1.951 3.079 ( 0.000 0.000 -3.422) 3.422 3.122 ( 0.000 0.000 -11.084) 11.084 3.157 ( 0.000 0.000 7.602) 7.602 3.250 ( 0.000 0.000 4.728) 4.728 3.363 ( 0.000 0.000 -4.335) 4.335 3.368 ( 0.000 0.000 -9.619) 9.619 3.411 ( 0.000 0.000 4.496) 4.496 3.579 ( 0.000 0.000 -11.622) 11.622 3.617 ( 0.000 0.000 12.508) 12.508 3.737 ( 0.000 0.000 0.674) 0.674 3.804 ( 0.000 0.000 9.471) 9.471 3.917 ( 0.000 0.000 9.443) 9.443 3.919 ( 0.000 0.000 -1.164) 1.164 3.976 ( 0.000 0.000 0.236) 0.236 3.997 ( 0.000 0.000 2.771) 2.771 4.037 ( 0.000 0.000 2.119) 2.119 4.078 ( 0.000 0.000 -4.739) 4.739 4.110 ( 0.000 0.000 -0.564) 0.564 4.233 ( 0.000 0.000 -6.638) 6.638 4.287 ( 0.000 0.000 -5.230) 5.230 4.297 ( 0.000 0.000 1.816) 1.816 4.350 ( 0.000 0.000 -2.857) 2.857 4.451 ( 0.000 0.000 10.681) 10.681 4.571 ( 0.000 0.000 5.910) 5.910 4.608 ( 0.000 0.000 -2.424) 2.424 4.615 ( 0.000 0.000 1.683) 1.683 4.706 ( 0.000 0.000 5.752) 5.752 4.728 ( 0.000 0.000 1.743) 1.743 4.780 ( 0.000 0.000 -3.817) 3.817 4.803 ( 0.000 0.000 -5.070) 5.070 4.894 ( 0.000 0.000 6.409) 6.409 5.029 ( 0.000 0.000 -6.228) 6.228 5.104 ( 0.000 0.000 4.048) 4.048 5.204 ( 0.000 0.000 -5.761) 5.761 5.259 ( 0.000 0.000 -0.050) 0.050 5.281 ( 0.000 0.000 -1.645) 1.645 5.442 ( 0.000 0.000 1.455) 1.455 5.487 ( 0.000 0.000 0.020) 0.020 5.523 ( 0.000 0.000 4.784) 4.784 5.523 ( 0.000 0.000 0.103) 0.103 5.524 ( 0.000 0.000 0.417) 0.417 5.644 ( 0.000 0.000 -4.875) 4.875 5.761 ( 0.000 0.000 3.372) 3.372 5.848 ( 0.000 0.000 -5.636) 5.636 5.869 ( 0.000 0.000 5.352) 5.352 5.970 ( 0.000 0.000 -4.685) 4.685 5.991 ( 0.000 0.000 7.133) 7.133 6.151 ( 0.000 0.000 -8.811) 8.811 6.178 ( 0.000 0.000 5.144) 5.144 6.313 ( 0.000 0.000 -8.189) 8.189 6.673 ( 0.000 0.000 7.817) 7.817 6.777 ( 0.000 0.000 12.020) 12.020 6.822 ( 0.000 0.000 -5.003) 5.003 6.928 ( 0.000 0.000 5.468) 5.468 7.055 ( 0.000 0.000 -14.565) 14.565 7.063 ( 0.000 0.000 -6.882) 6.882 7.139 ( 0.000 0.000 2.958) 2.958 7.247 ( 0.000 0.000 -6.453) 6.453 7.722 ( 0.000 0.000 1.368) 1.368 7.755 ( 0.000 0.000 5.723) 5.723 7.775 ( 0.000 0.000 -4.032) 4.032 7.898 ( 0.000 0.000 -8.601) 8.601 9.162 ( 0.000 0.000 2.180) 2.180 9.163 ( 0.000 0.000 1.296) 1.296 9.173 ( 0.000 0.000 -0.369) 0.369 9.207 ( 0.000 0.000 -2.441) 2.441 9.418 ( 0.000 0.000 5.524) 5.524 9.533 ( 0.000 0.000 -4.279) 4.279 9.670 ( 0.000 0.000 0.686) 0.686 9.680 ( 0.000 0.000 0.484) 0.484 9.907 ( 0.000 0.000 13.477) 13.477 10.124 ( 0.000 0.000 -7.555) 7.555 10.182 ( 0.000 0.000 10.665) 10.665 10.201 ( 0.000 0.000 4.827) 4.827 10.204 ( 0.000 0.000 6.499) 6.499 10.290 ( 0.000 0.000 -0.993) 0.993 10.331 ( 0.000 0.000 -6.089) 6.089 10.440 ( 0.000 0.000 -10.974) 10.974 10.790 ( 0.000 0.000 7.418) 7.418 10.995 ( 0.000 0.000 -12.287) 12.287 11.006 ( 0.000 0.000 6.140) 6.140 11.108 ( 0.000 0.000 -3.212) 3.212 11.492 ( 0.000 0.000 6.695) 6.695 11.501 ( 0.000 0.000 10.708) 10.708 11.649 ( 0.000 0.000 -7.994) 7.994 11.731 ( 0.000 0.000 -12.026) 12.026 11.906 ( 0.000 0.000 9.811) 9.811 11.970 ( 0.000 0.000 15.177) 15.177 12.012 ( 0.000 0.000 16.355) 16.355 12.135 ( 0.000 0.000 -12.026) 12.026 12.282 ( 0.000 0.000 -15.639) 15.639 12.307 ( 0.000 0.000 10.560) 10.560 12.347 ( 0.000 0.000 -16.487) 16.487 12.497 ( 0.000 0.000 -8.464) 8.464 17.931 ( 0.000 0.000 7.590) 7.590 18.024 ( 0.000 0.000 -2.075) 2.075 18.425 ( 0.000 0.000 12.838) 12.838 18.657 ( 0.000 0.000 -2.156) 2.156 18.665 ( 0.000 0.000 1.331) 1.331 18.681 ( 0.000 0.000 0.325) 0.325 18.696 ( 0.000 0.000 -1.772) 1.772 18.735 ( 0.000 0.000 -13.374) 13.374 19.056 ( 0.000 0.000 5.396) 5.396 19.190 ( 0.000 0.000 -7.785) 7.785 19.293 ( 0.000 0.000 7.835) 7.835 19.536 ( 0.000 0.000 -16.673) 16.673 22.921 ( 0.000 0.000 1.818) 1.818 22.948 ( 0.000 0.000 -0.825) 0.825 22.963 ( 0.000 0.000 2.354) 2.354 23.000 ( 0.000 0.000 -1.338) 1.338 ======================= Grid point 82 (32/40) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 1.043 0.000 24.448) 24.470 1.597 ( 0.384 0.000 22.377) 22.381 1.726 ( 4.343 0.000 12.097) 12.853 1.885 ( 3.222 0.000 4.475) 5.514 1.947 ( 7.010 0.000 -5.309) 8.794 2.110 ( 0.588 0.000 -12.443) 12.457 2.139 ( -0.016 0.000 -6.036) 6.036 2.160 ( 9.085 0.000 -1.725) 9.248 2.285 ( -2.515 0.000 6.862) 7.308 2.379 ( 1.169 0.000 4.369) 4.523 2.391 ( -0.031 0.000 -7.666) 7.666 2.442 ( -1.997 0.000 2.240) 3.001 2.511 ( 6.463 0.000 -1.876) 6.730 2.598 ( 1.204 0.000 -3.651) 3.844 2.637 ( -2.702 0.000 -11.562) 11.873 2.749 ( -2.755 0.000 -7.016) 7.538 2.835 ( 6.570 0.000 11.228) 13.009 2.868 ( -2.353 0.000 -2.958) 3.780 2.922 ( 1.368 0.000 -0.996) 1.692 2.941 ( -0.620 0.000 4.348) 4.392 3.005 ( 2.025 0.000 -2.979) 3.602 3.032 ( -1.704 0.000 -1.611) 2.345 3.065 ( 1.690 0.000 9.659) 9.806 3.184 ( 3.245 0.000 2.681) 4.209 3.218 ( 3.851 0.000 -4.905) 6.237 3.268 ( 2.853 0.000 6.089) 6.724 3.333 ( -1.476 0.000 -8.125) 8.258 3.415 ( 2.647 0.000 -6.918) 7.407 3.437 ( 3.340 0.000 8.663) 9.285 3.639 ( 0.389 0.000 8.931) 8.939 3.657 ( 4.497 0.000 -8.400) 9.528 3.703 ( -0.585 0.000 0.937) 1.105 3.788 ( -2.273 0.000 8.024) 8.340 3.841 ( -5.258 0.000 1.810) 5.561 3.938 ( 2.717 0.000 9.289) 9.678 3.987 ( -2.090 0.000 5.823) 6.186 4.052 ( 4.998 0.000 -2.595) 5.631 4.085 ( 5.122 0.000 4.371) 6.733 4.093 ( 2.032 0.000 -0.849) 2.202 4.148 ( 0.106 0.000 1.156) 1.161 4.215 ( 1.945 0.000 -6.137) 6.437 4.269 ( -0.833 0.000 -2.372) 2.514 4.318 ( 0.764 0.000 0.685) 1.026 4.380 ( 0.652 0.000 -5.478) 5.517 4.424 ( -1.255 0.000 9.858) 9.938 4.574 ( -3.458 0.000 -3.431) 4.872 4.585 ( -0.591 0.000 1.493) 1.606 4.655 ( 3.120 0.000 -2.082) 3.751 4.682 ( 2.833 0.000 5.565) 6.244 4.694 ( -1.466 0.000 1.284) 1.948 4.745 ( -0.750 0.000 3.094) 3.184 4.808 ( -6.868 0.000 3.084) 7.529 4.873 ( -2.251 0.000 -2.824) 3.612 4.989 ( -8.050 0.000 -7.122) 10.749 4.993 ( -5.902 0.000 0.352) 5.913 5.047 ( -7.721 0.000 -4.117) 8.750 5.256 ( 0.439 0.000 1.657) 1.714 5.277 ( -1.875 0.000 -1.783) 2.588 5.410 ( -7.888 0.000 0.182) 7.890 5.431 ( -4.446 0.000 -1.687) 4.756 5.526 ( 2.273 0.000 1.633) 2.799 5.542 ( -1.286 0.000 -0.097) 1.289 5.583 ( 3.935 0.000 3.925) 5.558 5.662 ( -0.696 0.000 -3.261) 3.334 5.755 ( -2.716 0.000 1.000) 2.894 5.762 ( 1.409 0.000 0.958) 1.703 5.904 ( -0.507 0.000 0.629) 0.808 5.917 ( -3.173 0.000 2.089) 3.799 5.998 ( -1.426 0.000 1.873) 2.354 6.135 ( -3.946 0.000 4.482) 5.971 6.138 ( -1.560 0.000 -9.363) 9.493 6.256 ( -4.654 0.000 -7.595) 8.908 6.669 ( -0.175 0.000 7.477) 7.479 6.765 ( -1.181 0.000 11.313) 11.375 6.820 ( 0.075 0.000 -4.940) 4.941 6.952 ( 2.353 0.000 4.301) 4.903 7.040 ( -1.238 0.000 -13.412) 13.469 7.065 ( 0.104 0.000 -3.414) 3.415 7.155 ( 2.003 0.000 -0.244) 2.018 7.256 ( 0.806 0.000 -7.299) 7.343 7.707 ( -0.540 0.000 2.639) 2.693 7.774 ( 0.205 0.000 -4.316) 4.321 7.801 ( 3.894 0.000 5.032) 6.363 7.929 ( 3.040 0.000 -7.659) 8.240 9.136 ( -1.765 0.000 5.605) 5.876 9.211 ( 2.888 0.000 -2.185) 3.621 9.221 ( 3.971 0.000 2.229) 4.554 9.286 ( 6.166 0.000 -4.033) 7.368 9.456 ( 2.995 0.000 2.976) 4.222 9.494 ( -3.590 0.000 0.002) 3.590 9.662 ( -5.791 0.000 5.393) 7.913 9.699 ( 0.829 0.000 0.059) 0.831 9.822 ( -0.459 0.000 5.157) 5.177 9.953 ( -12.027 0.000 -4.940) 13.002 10.056 ( -3.939 0.000 4.794) 6.204 10.066 ( -7.681 0.000 3.998) 8.659 10.349 ( 0.984 0.000 -1.262) 1.600 10.362 ( 4.713 0.000 -2.204) 5.203 10.421 ( 12.507 0.000 9.938) 15.975 10.606 ( 7.320 0.000 -7.663) 10.597 10.825 ( 3.068 0.000 6.442) 7.135 10.997 ( -2.401 0.000 -9.797) 10.087 11.011 ( 1.804 0.000 2.352) 2.965 11.087 ( 1.099 0.000 -4.807) 4.931 11.490 ( 2.063 0.000 9.193) 9.421 11.568 ( 4.037 0.000 6.126) 7.337 11.647 ( -0.179 0.000 -5.582) 5.585 11.750 ( 0.896 0.000 -10.676) 10.714 11.839 ( -6.612 0.000 8.758) 10.974 11.927 ( -11.746 0.000 10.969) 16.072 11.945 ( -0.769 0.000 11.474) 11.500 12.024 ( -5.460 0.000 1.340) 5.622 12.207 ( -2.945 0.000 -13.114) 13.440 12.262 ( -7.996 0.000 -14.405) 16.475 12.365 ( 0.586 0.000 0.213) 0.623 12.477 ( -2.452 0.000 -8.287) 8.642 17.892 ( -3.300 0.000 7.528) 8.219 17.993 ( -2.854 0.000 -2.861) 4.041 18.329 ( -7.638 0.000 6.274) 9.885 18.379 ( -16.861 0.000 1.745) 16.951 18.598 ( -2.629 0.000 7.987) 8.409 18.699 ( -1.821 0.000 2.517) 3.107 18.743 ( 3.158 0.000 -4.464) 5.468 18.830 ( 3.857 0.000 -12.049) 12.652 19.264 ( 17.964 0.000 8.255) 19.770 19.448 ( 14.678 0.000 0.604) 14.690 19.466 ( 21.449 0.000 -12.422) 24.787 19.563 ( 3.855 0.000 -11.378) 12.014 22.909 ( -1.263 0.000 1.501) 1.962 22.928 ( -1.932 0.000 -0.075) 1.933 22.947 ( -1.635 0.000 1.277) 2.074 22.971 ( -2.746 0.000 -0.864) 2.879 ======================= Grid point 83 (33/40) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 1.768 0.000 20.481) 20.557 1.654 ( 4.555 0.000 20.256) 20.762 1.859 ( 8.886 0.000 6.329) 10.910 1.927 ( -0.145 0.000 0.706) 0.721 2.030 ( 1.308 0.000 -13.634) 13.696 2.131 ( 1.491 0.000 -13.043) 13.127 2.139 ( 0.952 0.000 0.059) 0.954 2.236 ( 1.947 0.000 -2.864) 3.463 2.334 ( -4.649 0.000 3.498) 5.818 2.350 ( 5.243 0.000 3.253) 6.170 2.454 ( 5.854 0.000 -1.390) 6.017 2.471 ( 4.223 0.000 3.010) 5.187 2.569 ( -0.293 0.000 -9.929) 9.933 2.594 ( -0.314 0.000 -8.047) 8.053 2.676 ( 7.960 0.000 -1.189) 8.048 2.703 ( -2.078 0.000 0.899) 2.264 2.806 ( -1.436 0.000 -1.906) 2.387 2.841 ( -1.754 0.000 -5.812) 6.071 2.965 ( 1.810 0.000 -0.795) 1.976 2.981 ( -0.285 0.000 -0.300) 0.414 3.032 ( 1.236 0.000 2.887) 3.141 3.085 ( 3.823 0.000 -1.861) 4.252 3.099 ( 0.575 0.000 10.582) 10.597 3.251 ( -3.127 0.000 -3.978) 5.060 3.268 ( 4.848 0.000 1.434) 5.056 3.318 ( 2.599 0.000 -4.357) 5.074 3.378 ( 7.350 0.000 5.392) 9.116 3.448 ( 0.006 0.000 -1.715) 1.715 3.566 ( -0.366 0.000 9.722) 9.729 3.578 ( -7.579 0.000 4.018) 8.578 3.589 ( 4.734 0.000 7.968) 9.268 3.701 ( -5.720 0.000 1.843) 6.009 3.735 ( -1.743 0.000 5.948) 6.198 3.868 ( 8.394 0.000 -6.814) 10.811 3.873 ( -9.246 0.000 10.459) 13.960 4.006 ( 2.829 0.000 8.276) 8.746 4.037 ( -8.560 0.000 -5.524) 10.188 4.160 ( 3.395 0.000 -3.899) 5.170 4.186 ( 4.512 0.000 6.962) 8.296 4.199 ( 2.480 0.000 4.520) 5.156 4.238 ( 0.204 0.000 4.125) 4.130 4.278 ( -0.072 0.000 -0.630) 0.634 4.324 ( -0.633 0.000 0.921) 1.118 4.340 ( -1.247 0.000 -3.579) 3.790 4.452 ( 3.997 0.000 5.744) 6.998 4.515 ( -2.166 0.000 -0.711) 2.279 4.559 ( -9.091 0.000 3.983) 9.926 4.586 ( 0.180 0.000 -0.780) 0.801 4.720 ( 1.676 0.000 2.603) 3.096 4.724 ( -0.624 0.000 1.862) 1.964 4.753 ( -2.096 0.000 -1.450) 2.549 4.769 ( 4.889 0.000 -7.163) 8.672 4.828 ( 0.479 0.000 -2.688) 2.731 4.835 ( 1.800 0.000 -4.740) 5.071 4.917 ( -3.336 0.000 -0.147) 3.339 4.982 ( 3.514 0.000 -5.458) 6.491 5.182 ( -8.455 0.000 2.384) 8.784 5.231 ( -3.735 0.000 -0.729) 3.806 5.318 ( -0.266 0.000 1.765) 1.785 5.389 ( 0.295 0.000 -4.243) 4.253 5.443 ( -6.621 0.000 0.552) 6.644 5.472 ( -6.961 0.000 0.036) 6.961 5.584 ( -5.963 0.000 2.016) 6.295 5.635 ( 0.332 0.000 -1.470) 1.507 5.745 ( -2.347 0.000 1.716) 2.908 5.767 ( -2.806 0.000 -0.245) 2.817 5.849 ( -5.132 0.000 3.014) 5.951 5.893 ( 0.479 0.000 8.295) 8.308 5.918 ( -5.718 0.000 -2.534) 6.254 6.067 ( -2.041 0.000 4.073) 4.555 6.096 ( -0.683 0.000 -10.262) 10.284 6.204 ( -0.407 0.000 -9.337) 9.345 6.668 ( 0.001 0.000 6.925) 6.925 6.739 ( -1.212 0.000 10.381) 10.451 6.829 ( 0.607 0.000 -6.231) 6.260 6.981 ( -0.961 0.000 -9.774) 9.821 7.054 ( 4.254 0.000 1.326) 4.456 7.073 ( 1.154 0.000 3.253) 3.451 7.218 ( 4.033 0.000 -5.396) 6.736 7.276 ( 1.259 0.000 -8.558) 8.650 7.710 ( 0.760 0.000 3.593) 3.672 7.791 ( 1.484 0.000 -4.685) 4.915 7.890 ( 4.766 0.000 5.633) 7.378 8.007 ( 4.582 0.000 -6.136) 7.658 9.076 ( -4.562 0.000 7.459) 8.744 9.197 ( -6.143 0.000 -4.040) 7.352 9.288 ( 1.712 0.000 5.112) 5.391 9.379 ( 2.031 0.000 -1.981) 2.837 9.419 ( -5.689 0.000 4.014) 6.963 9.458 ( -3.757 0.000 -0.476) 3.787 9.491 ( -3.705 0.000 5.577) 6.696 9.633 ( -7.254 0.000 -4.400) 8.484 9.829 ( 0.531 0.000 4.141) 4.175 9.935 ( 7.876 0.000 -5.919) 9.852 10.021 ( 2.958 0.000 7.371) 7.943 10.039 ( 1.696 0.000 6.959) 7.163 10.328 ( -2.496 0.000 7.560) 7.962 10.424 ( 1.690 0.000 -3.971) 4.315 10.615 ( -5.107 0.000 -2.846) 5.846 10.630 ( 6.986 0.000 -2.035) 7.276 10.907 ( 5.029 0.000 2.639) 5.679 10.939 ( 0.095 0.000 -1.930) 1.932 11.086 ( 4.031 0.000 -0.035) 4.031 11.151 ( 3.308 0.000 -6.796) 7.559 11.557 ( 3.952 0.000 5.452) 6.734 11.640 ( 3.263 0.000 2.690) 4.229 11.642 ( -0.295 0.000 -2.144) 2.164 11.667 ( -11.001 0.000 9.576) 14.585 11.704 ( -5.315 0.000 2.199) 5.752 11.750 ( -1.297 0.000 -2.930) 3.204 11.934 ( -1.903 0.000 4.098) 4.518 11.968 ( -1.982 0.000 2.562) 3.240 12.106 ( -7.219 0.000 -7.141) 10.154 12.106 ( -5.406 0.000 -9.331) 10.784 12.363 ( 0.046 0.000 -6.158) 6.159 12.388 ( -6.531 0.000 -7.044) 9.606 17.825 ( -3.373 0.000 7.049) 7.814 17.927 ( -3.604 0.000 -3.457) 4.994 18.110 ( -10.404 0.000 7.935) 13.084 18.196 ( -5.491 0.000 -0.333) 5.501 18.549 ( -2.524 0.000 7.433) 7.850 18.640 ( -3.555 0.000 10.262) 10.860 18.710 ( -3.793 0.000 -9.431) 10.165 18.915 ( 1.797 0.000 -15.227) 15.333 19.641 ( 18.898 0.000 9.068) 20.961 19.730 ( 13.183 0.000 -0.014) 13.183 19.796 ( 19.105 0.000 -6.190) 20.083 19.873 ( 18.727 0.000 -14.529) 23.702 22.873 ( -2.330 0.000 0.758) 2.450 22.879 ( -2.844 0.000 0.287) 2.858 22.902 ( -2.770 0.000 0.183) 2.776 22.905 ( -3.715 0.000 0.051) 3.715 ======================= Grid point 84 (34/40) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 1.179 0.000 9.924) 9.994 1.747 ( 4.696 0.000 14.832) 15.558 1.866 ( -4.095 0.000 -9.816) 10.636 2.007 ( 4.186 0.000 -5.668) 7.047 2.028 ( -2.651 0.000 3.041) 4.034 2.154 ( -0.200 0.000 -6.980) 6.983 2.221 ( 9.123 0.000 8.450) 12.435 2.312 ( 3.590 0.000 -4.677) 5.896 2.314 ( 4.846 0.000 -3.287) 5.856 2.402 ( 4.707 0.000 -8.843) 10.018 2.517 ( -0.310 0.000 4.624) 4.634 2.553 ( 1.541 0.000 -0.236) 1.559 2.597 ( 2.235 0.000 2.367) 3.255 2.686 ( 8.193 0.000 -4.732) 9.462 2.743 ( 8.555 0.000 4.447) 9.642 2.803 ( 4.693 0.000 -1.977) 5.092 2.820 ( 2.123 0.000 -0.227) 2.135 2.845 ( 0.141 0.000 -1.324) 1.331 2.960 ( -7.499 0.000 8.601) 11.411 2.980 ( 0.886 0.000 -2.085) 2.265 2.996 ( 1.646 0.000 -3.159) 3.562 3.075 ( -0.242 0.000 4.034) 4.042 3.090 ( -4.923 0.000 -4.221) 6.485 3.162 ( -3.513 0.000 -2.952) 4.589 3.300 ( -13.048 0.000 3.565) 13.526 3.319 ( -5.078 0.000 -0.361) 5.091 3.394 ( 0.067 0.000 0.564) 0.568 3.396 ( -3.554 0.000 0.881) 3.662 3.446 ( -2.270 0.000 3.239) 3.956 3.498 ( -1.138 0.000 0.986) 1.505 3.619 ( -6.233 0.000 4.544) 7.713 3.676 ( -3.323 0.000 -1.119) 3.507 3.746 ( 2.862 0.000 1.593) 3.276 3.777 ( -8.086 0.000 -1.406) 8.207 3.860 ( 7.140 0.000 8.903) 11.413 3.980 ( 2.008 0.000 -4.066) 4.534 4.042 ( 2.961 0.000 7.414) 7.983 4.115 ( -7.597 0.000 2.060) 7.871 4.173 ( -1.058 0.000 2.847) 3.037 4.177 ( -7.829 0.000 2.516) 8.223 4.251 ( -6.365 0.000 -0.763) 6.411 4.262 ( 3.827 0.000 -1.730) 4.200 4.318 ( 3.640 0.000 4.871) 6.081 4.341 ( 0.114 0.000 1.129) 1.135 4.411 ( -6.029 0.000 3.259) 6.854 4.501 ( 3.692 0.000 -3.621) 5.172 4.608 ( 7.368 0.000 4.908) 8.853 4.639 ( 5.804 0.000 4.521) 7.357 4.720 ( 1.460 0.000 -0.017) 1.460 4.759 ( 1.447 0.000 6.228) 6.394 4.797 ( 6.474 0.000 1.446) 6.634 4.875 ( 5.301 0.000 -7.975) 9.576 4.900 ( 2.952 0.000 -7.067) 7.659 4.936 ( 6.968 0.000 -5.521) 8.890 4.982 ( 7.449 0.000 5.913) 9.510 5.056 ( -2.362 0.000 6.688) 7.093 5.081 ( 5.429 0.000 -5.210) 7.525 5.163 ( -2.661 0.000 -2.003) 3.330 5.295 ( -10.212 0.000 -1.241) 10.287 5.295 ( -7.378 0.000 -2.207) 7.701 5.321 ( -0.185 0.000 3.175) 3.181 5.422 ( 2.145 0.000 -5.739) 6.127 5.452 ( -7.304 0.000 8.012) 10.842 5.600 ( -3.345 0.000 -6.030) 6.896 5.637 ( -6.097 0.000 5.347) 8.110 5.670 ( -6.157 0.000 1.211) 6.275 5.730 ( -6.733 0.000 0.930) 6.797 5.794 ( -5.056 0.000 -2.771) 5.766 5.914 ( 0.246 0.000 8.013) 8.017 6.060 ( 0.806 0.000 4.297) 4.372 6.131 ( 2.915 0.000 -11.023) 11.402 6.207 ( 0.140 0.000 -10.282) 10.283 6.667 ( -0.093 0.000 6.586) 6.586 6.722 ( -0.581 0.000 10.059) 10.075 6.837 ( 0.183 0.000 -8.547) 8.549 6.952 ( -1.332 0.000 -11.625) 11.701 7.112 ( 2.394 0.000 6.792) 7.201 7.156 ( 4.906 0.000 4.227) 6.476 7.290 ( 2.911 0.000 -6.643) 7.253 7.302 ( 1.250 0.000 -9.142) 9.227 7.729 ( 0.967 0.000 4.419) 4.523 7.822 ( 1.459 0.000 -5.104) 5.308 7.971 ( 3.198 0.000 6.926) 7.628 8.092 ( 3.693 0.000 -5.302) 6.462 8.968 ( -5.647 0.000 4.451) 7.191 9.026 ( -8.711 0.000 -1.274) 8.804 9.242 ( -4.896 0.000 8.422) 9.742 9.271 ( -5.278 0.000 11.426) 12.586 9.419 ( 0.475 0.000 -0.413) 0.629 9.429 ( 1.293 0.000 -9.001) 9.093 9.486 ( 0.142 0.000 -1.081) 1.091 9.498 ( -5.448 0.000 -3.580) 6.520 9.880 ( 2.643 0.000 7.020) 7.501 10.057 ( 4.081 0.000 -9.064) 9.940 10.088 ( 2.378 0.000 11.580) 11.822 10.112 ( 4.910 0.000 10.991) 12.038 10.275 ( -2.498 0.000 14.059) 14.279 10.436 ( -0.151 0.000 -7.789) 7.790 10.496 ( -5.619 0.000 -3.877) 6.827 10.682 ( 0.512 0.000 -15.374) 15.383 10.990 ( 3.115 0.000 3.994) 5.065 11.031 ( 6.644 0.000 0.971) 6.715 11.132 ( 1.181 0.000 1.233) 1.708 11.189 ( 0.687 0.000 -5.490) 5.533 11.526 ( -2.980 0.000 15.192) 15.482 11.619 ( -3.449 0.000 3.784) 5.120 11.634 ( 2.672 0.000 -0.249) 2.684 11.640 ( 0.421 0.000 2.723) 2.756 11.697 ( 2.450 0.000 -1.418) 2.830 11.730 ( -1.537 0.000 -1.876) 2.425 11.868 ( -8.103 0.000 -5.741) 9.931 11.870 ( -2.361 0.000 -7.383) 7.751 12.027 ( -0.067 0.000 3.042) 3.043 12.082 ( 1.320 0.000 -1.979) 2.379 12.246 ( -7.251 0.000 -3.817) 8.195 12.370 ( 0.433 0.000 -12.587) 12.594 17.768 ( -2.213 0.000 6.321) 6.697 17.865 ( -2.400 0.000 -3.632) 4.354 17.970 ( -4.353 0.000 10.536) 11.400 18.119 ( -2.457 0.000 -3.742) 4.477 18.504 ( -1.849 0.000 4.469) 4.837 18.578 ( -2.457 0.000 14.262) 14.472 18.640 ( -2.881 0.000 -8.732) 9.195 18.904 ( -1.627 0.000 -17.751) 17.825 19.949 ( 11.712 0.000 8.132) 14.258 19.999 ( 12.013 0.000 4.187) 12.722 20.120 ( 12.649 0.000 -7.617) 14.765 20.160 ( 10.192 0.000 -12.843) 16.395 22.827 ( -2.110 0.000 0.175) 2.118 22.828 ( -2.109 0.000 0.045) 2.109 22.841 ( -2.597 0.000 0.541) 2.653 22.849 ( -2.411 0.000 -0.246) 2.423 ======================= Grid point 85 (35/40) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 0.000 5.278) 5.278 1.814 ( -0.000 0.000 13.565) 13.565 1.816 ( 0.000 0.000 -12.736) 12.736 1.976 ( 0.000 0.000 6.308) 6.308 2.054 ( 0.000 0.000 -8.248) 8.248 2.133 ( 0.000 0.000 -8.616) 8.616 2.306 ( 0.000 0.000 0.902) 0.902 2.368 ( 0.000 0.000 -7.312) 7.312 2.448 ( 0.000 0.000 -0.583) 0.583 2.475 ( 0.000 0.000 -1.545) 1.545 2.557 ( 0.000 0.000 5.307) 5.307 2.607 ( -0.000 0.000 8.051) 8.051 2.612 ( -0.000 0.000 1.056) 1.056 2.708 ( 0.000 0.000 -1.500) 1.500 2.757 ( 0.000 0.000 12.957) 12.957 2.818 ( -0.000 0.000 5.764) 5.764 2.847 ( 0.000 0.000 1.815) 1.815 2.887 ( -0.000 0.000 0.361) 0.361 2.952 ( -0.000 0.000 -2.049) 2.049 2.971 ( 0.000 0.000 -5.882) 5.882 3.060 ( 0.000 0.000 -3.445) 3.445 3.072 ( -0.000 0.000 -0.657) 0.657 3.097 ( 0.000 0.000 -1.904) 1.904 3.100 ( 0.000 0.000 -4.578) 4.578 3.130 ( -0.000 0.000 3.862) 3.862 3.204 ( 0.000 0.000 -0.325) 0.325 3.279 ( 0.000 0.000 -1.227) 1.227 3.312 ( 0.000 0.000 -3.352) 3.352 3.464 ( 0.000 0.000 2.602) 2.602 3.483 ( -0.000 0.000 1.179) 1.179 3.525 ( 0.000 0.000 2.497) 2.497 3.571 ( 0.000 0.000 -1.591) 1.591 3.863 ( 0.000 0.000 1.341) 1.341 3.881 ( -0.000 0.000 -0.352) 0.352 3.892 ( -0.000 0.000 4.336) 4.336 3.914 ( 0.000 0.000 3.892) 3.892 4.007 ( 0.000 0.000 -2.037) 2.037 4.050 ( -0.000 0.000 -3.124) 3.124 4.103 ( 0.000 0.000 2.277) 2.277 4.106 ( 0.000 0.000 1.515) 1.515 4.279 ( 0.000 0.000 1.372) 1.372 4.295 ( -0.000 0.000 4.959) 4.959 4.312 ( 0.000 0.000 -0.616) 0.616 4.336 ( -0.000 0.000 0.732) 0.732 4.382 ( 0.000 0.000 9.160) 9.160 4.544 ( 0.000 0.000 -7.088) 7.088 4.702 ( 0.000 0.000 8.139) 8.139 4.724 ( -0.000 0.000 9.158) 9.158 4.727 ( 0.000 0.000 8.952) 8.952 4.749 ( -0.000 0.000 0.750) 0.750 4.893 ( -0.000 0.000 -7.141) 7.141 4.915 ( 0.000 0.000 -5.362) 5.362 4.962 ( 0.000 0.000 -3.899) 3.899 5.055 ( -0.000 0.000 6.859) 6.859 5.064 ( 0.000 0.000 -7.341) 7.341 5.106 ( 0.000 0.000 2.028) 2.028 5.113 ( -0.000 0.000 2.039) 2.039 5.132 ( -0.000 0.000 -0.455) 0.455 5.160 ( 0.000 0.000 -4.430) 4.430 5.193 ( -0.000 0.000 -6.220) 6.220 5.299 ( 0.000 0.000 14.757) 14.757 5.355 ( 0.000 0.000 5.983) 5.983 5.474 ( 0.000 0.000 -5.483) 5.483 5.536 ( 0.000 0.000 -6.031) 6.031 5.592 ( 0.000 0.000 -1.337) 1.337 5.605 ( 0.000 0.000 6.461) 6.461 5.617 ( 0.000 0.000 -1.057) 1.057 5.741 ( 0.000 0.000 -4.882) 4.882 5.914 ( 0.000 0.000 9.493) 9.493 6.072 ( 0.000 0.000 4.595) 4.595 6.168 ( 0.000 0.000 -13.906) 13.906 6.204 ( 0.000 0.000 -8.060) 8.060 6.666 ( 0.000 0.000 6.481) 6.481 6.716 ( 0.000 0.000 9.919) 9.919 6.838 ( 0.000 0.000 -9.423) 9.423 6.938 ( 0.000 0.000 -11.238) 11.238 7.141 ( 0.000 0.000 7.425) 7.425 7.209 ( 0.000 0.000 4.424) 4.424 7.316 ( 0.000 0.000 -9.367) 9.367 7.319 ( 0.000 0.000 -6.191) 6.191 7.740 ( 0.000 0.000 4.620) 4.620 7.838 ( 0.000 0.000 -5.358) 5.358 8.004 ( 0.000 0.000 7.796) 7.796 8.132 ( -0.000 0.000 -5.060) 5.060 8.903 ( 0.000 0.000 1.317) 1.317 8.931 ( 0.000 0.000 -1.255) 1.255 9.184 ( 0.000 0.000 11.911) 11.911 9.219 ( 0.000 0.000 12.215) 12.215 9.430 ( -0.000 0.000 -6.274) 6.274 9.440 ( 0.000 0.000 -12.442) 12.442 9.442 ( 0.000 0.000 2.635) 2.635 9.485 ( 0.000 0.000 -0.618) 0.618 9.906 ( 0.000 0.000 6.985) 6.985 10.095 ( 0.000 0.000 -10.120) 10.120 10.112 ( 0.000 0.000 14.086) 14.086 10.171 ( 0.000 0.000 15.926) 15.926 10.246 ( 0.000 0.000 14.807) 14.807 10.432 ( 0.000 0.000 -10.223) 10.223 10.434 ( 0.000 0.000 -6.103) 6.103 10.688 ( 0.000 0.000 -18.471) 18.471 11.021 ( 0.000 0.000 4.946) 4.946 11.111 ( 0.000 0.000 -3.459) 3.459 11.145 ( 0.000 0.000 1.769) 1.769 11.188 ( 0.000 0.000 -2.278) 2.278 11.505 ( 0.000 0.000 18.590) 18.590 11.580 ( 0.000 0.000 6.433) 6.433 11.661 ( 0.000 0.000 -2.602) 2.602 11.674 ( 0.000 0.000 3.909) 3.909 11.678 ( -0.000 0.000 1.851) 1.851 11.735 ( 0.000 0.000 -1.872) 1.872 11.757 ( 0.000 0.000 -6.048) 6.048 11.859 ( 0.000 0.000 -16.611) 16.611 12.034 ( 0.000 0.000 1.619) 1.619 12.131 ( 0.000 0.000 7.867) 7.867 12.134 ( -0.000 0.000 -8.222) 8.222 12.375 ( 0.000 0.000 -14.556) 14.556 17.746 ( 0.000 0.000 6.027) 6.027 17.841 ( 0.000 0.000 -3.718) 3.718 17.929 ( 0.000 0.000 11.170) 11.170 18.096 ( 0.000 0.000 -4.691) 4.691 18.485 ( 0.000 0.000 3.147) 3.147 18.553 ( 0.000 0.000 15.387) 15.387 18.610 ( 0.000 0.000 -8.352) 8.352 18.885 ( 0.000 0.000 -17.775) 17.775 20.067 ( 0.000 0.000 7.512) 7.512 20.126 ( 0.000 0.000 4.585) 4.585 20.248 ( 0.000 0.000 -7.536) 7.536 20.259 ( 0.000 0.000 -11.693) 11.693 22.805 ( 0.000 0.000 0.046) 0.046 22.806 ( 0.000 0.000 -0.096) 0.096 22.813 ( 0.000 0.000 0.559) 0.559 22.822 ( 0.000 0.000 -0.374) 0.374 ======================= Grid point 90 (36/40) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 5.368 19.889) 20.601 1.682 ( 0.000 -1.406 17.669) 17.725 1.693 ( 0.000 5.229 19.252) 19.949 1.760 ( 0.000 -1.419 5.483) 5.664 1.904 ( 0.000 -3.450 10.528) 11.079 1.917 ( 0.000 -5.410 6.278) 8.287 2.108 ( 0.000 1.413 -9.105) 9.214 2.135 ( 0.000 -0.892 -15.416) 15.442 2.341 ( 0.000 1.598 -4.283) 4.572 2.377 ( 0.000 -1.569 -5.747) 5.957 2.395 ( 0.000 0.344 -9.886) 9.892 2.442 ( 0.000 -3.678 -10.165) 10.810 2.504 ( 0.000 1.801 9.313) 9.485 2.516 ( 0.000 2.051 9.296) 9.519 2.698 ( 0.000 2.098 -8.387) 8.645 2.735 ( 0.000 -1.312 -10.067) 10.152 2.793 ( 0.000 3.783 15.695) 16.145 2.880 ( 0.000 -2.853 2.135) 3.563 2.887 ( 0.000 -1.177 0.376) 1.236 2.911 ( 0.000 -6.072 1.514) 6.258 3.006 ( 0.000 6.558 2.522) 7.026 3.077 ( 0.000 -1.096 5.599) 5.705 3.154 ( 0.000 2.449 -5.002) 5.569 3.205 ( 0.000 0.246 -4.822) 4.829 3.222 ( 0.000 6.923 5.621) 8.918 3.246 ( 0.000 4.087 4.751) 6.267 3.352 ( 0.000 1.595 -1.376) 2.106 3.376 ( 0.000 -0.128 -3.147) 3.150 3.404 ( 0.000 -1.460 0.541) 1.557 3.474 ( 0.000 -11.828 11.427) 16.447 3.611 ( 0.000 3.287 -11.116) 11.591 3.695 ( 0.000 -2.972 -3.012) 4.232 3.762 ( 0.000 -1.913 7.302) 7.548 3.796 ( 0.000 -6.057 3.094) 6.802 3.884 ( 0.000 -1.479 -3.790) 4.068 3.913 ( 0.000 -4.865 -7.054) 8.569 4.063 ( 0.000 1.187 0.700) 1.378 4.095 ( 0.000 -1.843 -3.244) 3.731 4.118 ( 0.000 3.817 -3.017) 4.866 4.119 ( 0.000 4.419 -1.591) 4.697 4.274 ( 0.000 6.627 5.653) 8.711 4.333 ( 0.000 1.714 1.964) 2.607 4.362 ( 0.000 1.230 -0.652) 1.392 4.381 ( 0.000 2.774 -4.001) 4.868 4.435 ( 0.000 -0.669 8.495) 8.521 4.486 ( 0.000 -5.404 4.653) 7.131 4.528 ( 0.000 -3.929 0.659) 3.984 4.532 ( 0.000 -4.427 0.673) 4.478 4.776 ( 0.000 4.456 8.045) 9.196 4.789 ( 0.000 3.485 6.100) 7.025 4.904 ( 0.000 6.852 -3.991) 7.930 4.915 ( 0.000 6.186 -3.069) 6.905 4.942 ( 0.000 6.228 4.850) 7.894 5.066 ( 0.000 -3.864 3.279) 5.067 5.080 ( 0.000 4.614 -6.149) 7.688 5.162 ( 0.000 -4.187 -4.800) 6.370 5.213 ( 0.000 -2.799 0.470) 2.838 5.265 ( 0.000 1.619 -3.475) 3.834 5.298 ( 0.000 -12.480 5.483) 13.631 5.391 ( 0.000 -7.928 -2.116) 8.205 5.520 ( 0.000 0.619 2.210) 2.295 5.532 ( 0.000 0.116 -0.056) 0.129 5.559 ( 0.000 0.943 -2.420) 2.597 5.560 ( 0.000 -1.669 -3.395) 3.783 5.885 ( 0.000 1.724 5.480) 5.745 5.887 ( 0.000 5.284 2.396) 5.802 5.941 ( 0.000 4.145 -1.648) 4.461 5.978 ( 0.000 0.219 -3.497) 3.504 5.999 ( 0.000 4.517 5.290) 6.956 6.127 ( 0.000 -5.556 3.586) 6.613 6.148 ( 0.000 0.845 -8.859) 8.899 6.228 ( 0.000 -6.873 -7.219) 9.967 6.701 ( 0.000 2.214 8.145) 8.440 6.745 ( 0.000 -2.478 10.355) 10.648 6.868 ( 0.000 4.451 -6.291) 7.707 6.960 ( 0.000 -3.850 -3.214) 5.015 6.999 ( 0.000 4.070 -1.560) 4.359 7.094 ( 0.000 -4.400 3.287) 5.492 7.148 ( 0.000 4.653 -9.065) 10.190 7.221 ( 0.000 -2.811 -7.402) 7.918 7.732 ( 0.000 0.886 2.519) 2.670 7.748 ( 0.000 -0.688 4.671) 4.721 7.808 ( 0.000 3.105 -5.291) 6.135 7.869 ( 0.000 -2.840 -7.497) 8.016 9.162 ( 0.000 0.050 1.022) 1.024 9.163 ( 0.000 -0.027 1.095) 1.095 9.188 ( 0.000 1.144 -0.848) 1.424 9.204 ( 0.000 -0.474 -2.218) 2.268 9.470 ( 0.000 5.294 5.593) 7.702 9.573 ( 0.000 3.878 -3.708) 5.366 9.593 ( 0.000 -6.828 3.490) 7.668 9.648 ( 0.000 -3.187 -1.475) 3.512 9.968 ( 0.000 5.561 11.090) 12.406 10.091 ( 0.000 -6.777 8.708) 11.034 10.154 ( 0.000 3.047 -6.804) 7.455 10.208 ( 0.000 -1.590 1.923) 2.495 10.215 ( 0.000 1.269 8.192) 8.289 10.255 ( 0.000 -2.854 2.945) 4.101 10.360 ( 0.000 2.625 -6.263) 6.791 10.411 ( 0.000 -2.543 -8.160) 8.547 10.833 ( 0.000 4.328 7.461) 8.626 10.935 ( 0.000 -5.880 7.248) 9.333 11.032 ( 0.000 3.428 -11.924) 12.407 11.093 ( 0.000 -2.284 -8.244) 8.555 11.486 ( 0.000 -0.161 8.618) 8.619 11.493 ( 0.000 -0.677 10.522) 10.544 11.681 ( 0.000 2.554 -10.033) 10.353 11.719 ( 0.000 -1.306 -11.803) 11.875 11.951 ( 0.000 2.595 13.502) 13.749 11.993 ( 0.000 -1.867 15.924) 16.033 12.036 ( 0.000 8.170 12.987) 15.343 12.215 ( 0.000 -8.804 11.450) 14.443 12.218 ( 0.000 6.890 -12.190) 14.003 12.316 ( 0.000 -3.275 -15.377) 15.722 12.322 ( 0.000 4.444 -15.190) 15.827 12.436 ( 0.000 -6.041 -10.885) 12.449 18.059 ( 0.000 13.121 6.548) 14.664 18.120 ( 0.000 9.666 -0.034) 9.666 18.312 ( 0.000 -10.701 7.582) 13.115 18.408 ( 0.000 -20.579 -0.679) 20.590 18.666 ( 0.000 0.124 1.269) 1.275 18.669 ( 0.000 -0.199 1.143) 1.160 18.696 ( 0.000 0.005 -1.698) 1.698 18.697 ( 0.000 -0.183 -1.745) 1.755 19.218 ( 0.000 3.971 -1.367) 4.200 19.273 ( 0.000 -2.104 5.378) 5.775 19.283 ( 0.000 12.623 -8.816) 15.397 19.472 ( 0.000 -6.833 -14.908) 16.399 22.932 ( 0.000 1.023 2.037) 2.280 22.953 ( 0.000 -0.979 2.297) 2.496 22.964 ( 0.000 1.429 -1.136) 1.826 22.989 ( 0.000 -1.090 -1.364) 1.746 ======================= Grid point 91 (37/40) ======================= q-point: ( 0.12 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 0.153 2.708 22.593) 22.755 1.630 ( -1.288 -0.246 19.281) 19.326 1.749 ( 4.996 5.853 11.991) 14.248 1.897 ( 7.058 -4.958 -0.076) 8.626 1.933 ( 4.079 2.659 4.787) 6.828 2.026 ( 7.831 -7.246 10.864) 15.226 2.145 ( 1.034 0.867 -14.905) 14.966 2.158 ( 2.983 0.749 -4.010) 5.054 2.289 ( -3.664 2.069 -3.267) 5.327 2.347 ( -0.532 -2.733 -2.181) 3.536 2.392 ( -0.361 0.101 -11.513) 11.519 2.448 ( -0.004 -5.574 -13.611) 14.708 2.511 ( 1.643 4.889 6.439) 8.249 2.564 ( 2.876 1.450 8.205) 8.815 2.703 ( 0.284 1.927 -7.120) 7.382 2.770 ( 2.580 -1.572 -6.928) 7.558 2.818 ( 1.935 -0.548 4.436) 4.870 2.860 ( 0.990 -2.837 0.606) 3.066 2.890 ( -2.348 -0.757 -3.938) 4.647 2.913 ( 0.696 -3.438 -1.693) 3.895 2.993 ( -0.137 6.110 7.491) 9.667 3.090 ( 0.308 -0.952 9.354) 9.407 3.107 ( -2.371 6.494 -3.346) 7.680 3.214 ( 0.971 -1.366 -0.692) 1.813 3.260 ( 3.368 1.999 5.283) 6.576 3.279 ( 2.335 2.983 1.401) 4.039 3.345 ( -1.305 2.411 -4.432) 5.212 3.400 ( 1.368 -2.253 -5.383) 5.994 3.449 ( 5.815 0.770 7.813) 9.769 3.529 ( 5.397 -9.263 13.770) 17.451 3.681 ( 4.850 -0.510 -5.155) 7.096 3.691 ( 1.743 1.739 -1.570) 2.920 3.751 ( -1.354 0.980 5.939) 6.170 3.832 ( 1.569 -4.076 5.049) 6.676 3.895 ( -0.176 -0.559 -3.177) 3.231 3.922 ( 0.902 -3.518 -1.676) 4.000 4.058 ( -1.376 1.539 0.242) 2.079 4.085 ( -0.517 -1.384 -0.056) 1.479 4.123 ( 2.258 -0.765 -5.144) 5.670 4.142 ( 1.264 -0.839 -4.455) 4.706 4.278 ( 0.077 7.929 6.711) 10.388 4.337 ( -1.321 -0.053 5.484) 5.641 4.349 ( 0.738 4.044 -0.244) 4.118 4.390 ( 0.682 2.706 -1.713) 3.275 4.434 ( -0.531 0.047 4.167) 4.201 4.505 ( 0.994 -5.241 1.952) 5.680 4.528 ( -0.163 -3.199 -3.023) 4.404 4.545 ( 1.697 -5.504 0.246) 5.765 4.722 ( -2.076 3.629 4.759) 6.335 4.761 ( -3.850 3.619 3.344) 6.253 4.782 ( -4.962 1.269 1.642) 5.378 4.863 ( -7.818 -2.711 -2.114) 8.540 4.912 ( -3.027 7.522 2.499) 8.484 4.969 ( -6.698 -1.367 1.134) 6.930 5.041 ( -8.239 0.810 -4.511) 9.428 5.070 ( -3.428 1.928 -7.632) 8.586 5.236 ( 1.973 2.161 3.163) 4.309 5.299 ( 2.107 4.605 -2.989) 5.880 5.373 ( 1.694 -9.684 4.964) 11.013 5.446 ( -2.767 -2.652 0.187) 3.837 5.486 ( 3.206 -4.599 -1.744) 5.870 5.488 ( -1.437 3.386 -1.447) 3.953 5.520 ( -3.351 -1.702 -0.730) 3.829 5.582 ( 0.819 -4.471 -4.058) 6.093 5.826 ( -4.195 4.970 5.103) 8.267 5.881 ( -1.384 3.699 2.536) 4.694 5.911 ( -4.673 1.655 1.504) 5.181 5.954 ( -0.506 3.551 -1.654) 3.950 5.999 ( -1.812 0.610 2.965) 3.528 6.077 ( -3.864 -5.169 2.675) 6.986 6.136 ( -1.384 0.286 -8.198) 8.319 6.193 ( -2.553 -5.127 -7.502) 9.438 6.692 ( -0.573 2.102 8.239) 8.522 6.737 ( -0.696 -2.431 10.182) 10.491 6.868 ( 0.073 4.592 -6.924) 8.309 6.964 ( 0.096 -5.112 -8.869) 10.237 7.005 ( 1.029 4.516 3.582) 5.855 7.082 ( -0.851 -2.474 2.789) 3.824 7.167 ( 2.040 2.899 -7.936) 8.691 7.229 ( 0.869 -2.746 -8.006) 8.508 7.731 ( 0.498 2.298 3.367) 4.107 7.777 ( 2.479 -1.984 4.389) 5.417 7.817 ( 1.131 3.674 -5.111) 6.395 7.893 ( 2.359 -3.585 -6.952) 8.170 9.167 ( -0.002 2.641 3.909) 4.718 9.208 ( 3.157 -1.405 2.250) 4.124 9.231 ( 3.428 1.844 -2.057) 4.403 9.269 ( 5.109 -1.765 -3.122) 6.242 9.486 ( 0.148 3.409 3.924) 5.200 9.530 ( -3.471 2.809 0.403) 4.483 9.599 ( -2.979 -4.812 2.248) 6.090 9.637 ( -0.174 -4.817 -1.829) 5.155 9.874 ( -4.482 4.699 8.414) 10.628 9.974 ( -5.295 -5.264 8.234) 11.115 10.010 ( -8.344 4.311 -4.186) 10.283 10.076 ( -6.764 -1.905 -1.128) 7.117 10.352 ( 6.558 1.720 3.192) 7.494 10.396 ( 11.114 -2.345 8.155) 13.983 10.436 ( 3.834 5.840 -4.362) 8.236 10.548 ( 6.366 -5.369 -6.397) 10.501 10.860 ( 2.710 3.592 6.709) 8.078 10.945 ( 1.667 -4.705 5.176) 7.191 11.034 ( -0.466 2.370 -10.117) 10.401 11.078 ( 0.095 -1.649 -7.330) 7.514 11.498 ( 1.978 1.489 8.856) 9.195 11.538 ( 2.584 -2.320 7.113) 7.916 11.678 ( -0.320 2.481 -8.913) 9.258 11.728 ( 0.737 -2.525 -11.603) 11.897 11.856 ( -7.687 1.547 11.866) 14.223 11.887 ( -7.723 -1.520 13.743) 15.838 12.027 ( -8.608 4.456 5.817) 11.304 12.054 ( -4.306 2.070 4.522) 6.579 12.199 ( -6.473 0.950 -11.995) 13.663 12.287 ( 1.114 -5.709 -0.643) 5.852 12.334 ( -2.020 4.976 -13.052) 14.114 12.437 ( -1.350 -4.376 -10.535) 11.488 17.990 ( -5.575 9.936 6.984) 13.363 18.071 ( -4.229 7.676 -1.418) 8.878 18.215 ( -9.614 -11.250 4.898) 15.588 18.249 ( -8.712 -10.383 1.672) 13.657 18.633 ( -3.296 2.500 7.306) 8.396 18.672 ( -2.316 -1.815 5.076) 5.868 18.769 ( 5.725 1.795 -4.854) 7.718 18.803 ( 6.727 -1.931 -7.563) 10.305 19.355 ( 11.754 7.031 1.297) 13.758 19.438 ( 14.301 -1.456 -0.824) 14.398 19.472 ( 18.480 0.942 -10.093) 21.077 19.522 ( 7.021 -3.831 -9.953) 12.768 22.918 ( -1.422 0.844 1.671) 2.351 22.933 ( -1.941 -0.301 1.538) 2.495 22.945 ( -1.825 0.575 -0.538) 1.988 22.963 ( -2.552 -0.858 -0.935) 2.850 ======================= Grid point 92 (38/40) ======================= q-point: ( 0.25 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.883 2.130 19.548) 19.683 1.648 ( 2.787 -1.358 19.035) 19.286 1.864 ( 5.597 3.468 4.813) 8.155 1.971 ( 1.112 -3.475 -4.948) 6.148 2.039 ( 5.636 2.830 -3.226) 7.084 2.098 ( 0.098 0.078 1.682) 1.687 2.164 ( 1.659 -4.048 -8.015) 9.131 2.229 ( 3.908 6.107 -0.409) 7.262 2.248 ( -0.800 -2.553 -1.065) 2.880 2.374 ( 2.145 -5.003 -2.507) 5.994 2.397 ( 2.592 -0.145 -9.655) 9.997 2.464 ( 3.333 -3.303 -4.925) 6.803 2.553 ( 4.026 5.458 5.251) 8.578 2.655 ( 3.108 -3.803 4.211) 6.470 2.716 ( 3.148 4.797 -7.432) 9.389 2.795 ( -0.667 4.406 -3.740) 5.818 2.806 ( -1.411 -0.636 -4.278) 4.550 2.847 ( -0.824 5.703 -3.270) 6.626 2.917 ( 3.068 -6.947 2.965) 8.153 2.968 ( 4.065 -2.960 -0.811) 5.093 3.013 ( 2.168 -1.115 0.756) 2.552 3.055 ( -2.185 4.043 1.494) 4.832 3.094 ( -1.041 -0.751 3.526) 3.752 3.199 ( -3.938 -5.366 -4.109) 7.822 3.300 ( 1.473 1.457 2.284) 3.084 3.323 ( 0.412 2.433 0.557) 2.530 3.362 ( 2.983 -1.771 2.393) 4.214 3.411 ( -1.091 -3.527 -1.601) 4.024 3.617 ( 8.173 3.291 12.703) 15.460 3.640 ( 4.753 2.366 9.016) 10.463 3.691 ( -0.628 8.208 2.241) 8.532 3.701 ( -2.304 0.750 4.649) 5.242 3.760 ( -7.260 4.039 2.307) 8.622 3.789 ( -0.174 -4.386 0.488) 4.416 3.863 ( -5.077 -2.434 4.109) 6.970 3.914 ( -1.707 -6.149 0.488) 6.400 4.052 ( -1.649 -3.749 2.595) 4.848 4.068 ( 3.247 -3.622 7.024) 8.544 4.150 ( 3.594 2.363 -3.690) 5.667 4.227 ( 4.183 -2.907 -3.649) 6.266 4.280 ( -2.333 2.610 6.371) 7.269 4.288 ( -1.530 -0.623 3.344) 3.730 4.338 ( -5.116 3.005 -1.221) 6.058 4.390 ( 0.432 1.061 -2.080) 2.375 4.437 ( 1.056 3.912 1.832) 4.446 4.500 ( -0.484 -2.274 -0.774) 2.450 4.538 ( 1.128 -3.727 -1.672) 4.238 4.553 ( -0.065 -2.929 1.348) 3.225 4.702 ( -1.135 0.471 4.870) 5.022 4.724 ( 1.321 -1.624 0.998) 2.319 4.750 ( 1.924 1.379 -1.564) 2.837 4.771 ( 0.635 0.294 -2.456) 2.553 4.850 ( -2.543 2.452 -2.753) 4.479 4.900 ( -1.462 5.790 -5.050) 7.820 4.913 ( 0.270 -1.286 0.547) 1.424 5.003 ( -0.713 -2.132 -6.369) 6.754 5.210 ( -5.046 4.369 3.350) 7.468 5.268 ( -5.487 3.317 0.451) 6.427 5.340 ( -2.115 -1.039 0.141) 2.361 5.382 ( -5.323 -4.374 0.028) 6.890 5.437 ( -2.919 1.531 0.224) 3.303 5.461 ( -0.053 5.518 -1.937) 5.849 5.565 ( 0.105 -4.506 -0.372) 4.522 5.605 ( 0.769 -4.920 -3.546) 6.114 5.726 ( -5.934 2.446 5.310) 8.330 5.798 ( -6.939 0.285 1.854) 7.188 5.813 ( -5.403 -0.105 1.620) 5.642 5.892 ( -6.896 -3.389 -1.951) 7.928 5.950 ( -0.556 4.406 5.684) 7.213 6.025 ( -1.429 -3.457 4.517) 5.865 6.120 ( 0.713 2.303 -9.510) 9.811 6.174 ( 0.527 -2.868 -9.324) 9.769 6.685 ( -0.229 1.726 8.009) 8.196 6.723 ( -0.747 -1.842 9.701) 9.902 6.873 ( 0.343 4.242 -8.925) 9.888 6.954 ( -0.974 -3.470 -12.679) 13.181 7.054 ( 3.825 1.355 7.174) 8.243 7.080 ( 1.082 -0.562 5.226) 5.366 7.224 ( 3.542 1.045 -8.072) 8.876 7.256 ( 1.882 -1.860 -8.979) 9.361 7.754 ( 1.682 4.252 4.313) 6.286 7.833 ( 3.057 -0.155 1.555) 3.433 7.857 ( 2.858 1.098 -1.409) 3.371 7.955 ( 3.743 -5.084 -5.932) 8.663 9.131 ( -4.052 5.455 6.402) 9.336 9.228 ( -5.122 0.919 -0.183) 5.207 9.249 ( -0.899 -2.082 1.527) 2.734 9.322 ( -1.432 -4.848 -2.609) 5.688 9.422 ( -5.327 0.525 5.872) 7.946 9.440 ( -3.463 -1.320 6.541) 7.518 9.527 ( -2.444 2.978 -4.319) 5.787 9.590 ( -4.984 -3.514 -5.873) 8.467 9.849 ( 1.928 3.161 8.580) 9.344 9.938 ( 1.961 -5.326 9.883) 11.397 9.993 ( 5.153 3.709 -4.042) 7.526 10.047 ( 3.426 -1.409 0.839) 3.799 10.402 ( -1.949 7.149 5.715) 9.358 10.495 ( 2.637 5.850 -3.054) 7.106 10.550 ( -1.790 -6.503 0.740) 6.786 10.597 ( 5.398 -3.648 -2.543) 6.994 10.924 ( 3.777 4.173 3.245) 6.497 11.001 ( 3.137 2.468 -2.793) 4.872 11.044 ( 2.226 -2.690 -1.201) 3.692 11.106 ( 2.017 -4.164 -5.881) 7.483 11.542 ( 2.064 -0.722 6.785) 7.129 11.566 ( 0.357 -3.855 5.546) 6.763 11.653 ( -3.256 2.454 -2.316) 4.689 11.699 ( -4.736 0.342 0.310) 4.758 11.745 ( -1.206 2.356 -1.703) 3.147 11.783 ( -1.799 1.093 4.257) 4.749 11.853 ( -6.887 -0.815 1.845) 7.176 11.942 ( -7.456 -7.601 -1.735) 10.787 12.117 ( -1.668 9.072 0.282) 9.229 12.245 ( -4.969 1.246 -4.773) 7.002 12.303 ( -0.816 -0.837 -7.908) 7.994 12.374 ( -4.292 -2.866 -9.639) 10.933 17.885 ( -4.801 6.048 7.285) 10.616 17.983 ( -4.386 4.808 -1.846) 6.764 18.027 ( -7.896 -6.397 6.211) 11.910 18.121 ( -5.142 -7.048 -2.226) 9.004 18.568 ( -3.290 2.197 10.047) 10.798 18.613 ( -3.361 -2.144 11.583) 12.250 18.790 ( -2.162 5.874 -12.043) 13.573 18.882 ( 0.606 -3.475 -14.441) 14.866 19.661 ( 17.495 1.940 6.985) 18.937 19.703 ( 14.899 -2.272 2.669) 15.306 19.818 ( 18.625 1.909 -8.733) 20.660 19.855 ( 18.695 -1.732 -12.674) 22.652 22.879 ( -2.477 0.524 0.871) 2.678 22.884 ( -2.850 0.289 0.637) 2.934 22.897 ( -3.000 -0.320 -0.064) 3.017 22.901 ( -3.447 -0.426 -0.181) 3.478 ======================= Grid point 93 (39/40) ======================= q-point: ( 0.38 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.187 1.578 12.514) 12.615 1.696 ( 1.489 -5.405 14.971) 15.987 1.883 ( -2.516 3.093 -11.068) 11.765 1.976 ( -0.390 -4.676 -8.824) 9.994 2.096 ( 0.604 5.908 -0.116) 5.940 2.172 ( 4.132 3.840 -3.698) 6.745 2.211 ( 3.228 -5.083 -1.668) 6.248 2.254 ( 2.860 -2.248 -1.786) 4.052 2.342 ( 9.316 4.678 3.802) 11.097 2.435 ( 5.570 0.968 1.433) 5.832 2.513 ( 7.749 -1.520 -1.020) 7.963 2.573 ( 6.731 -2.287 -2.009) 7.388 2.645 ( 3.532 5.207 0.970) 6.367 2.722 ( -0.302 3.745 -1.777) 4.156 2.731 ( 6.814 0.295 2.053) 7.123 2.813 ( 1.610 -2.575 -0.691) 3.115 2.839 ( 1.528 0.675 -0.128) 1.675 2.859 ( 0.388 4.217 -1.248) 4.415 2.929 ( -1.741 -3.762 6.142) 7.410 2.988 ( -1.205 0.831 2.839) 3.194 3.005 ( -4.041 0.244 2.392) 4.702 3.051 ( -0.836 3.510 -2.833) 4.588 3.065 ( 1.290 -6.938 -6.155) 9.364 3.101 ( -5.167 -1.688 -4.272) 6.913 3.288 ( -5.035 -0.744 4.238) 6.623 3.315 ( -3.063 -1.456 0.966) 3.527 3.343 ( -2.210 -0.485 -0.195) 2.270 3.372 ( -3.216 -3.316 -0.557) 4.653 3.525 ( -9.611 5.435 4.248) 11.830 3.559 ( -7.316 1.951 1.376) 7.696 3.599 ( -8.283 -0.031 3.399) 8.953 3.654 ( -11.400 -3.852 -1.618) 12.142 3.750 ( 3.670 1.859 1.699) 4.451 3.758 ( 2.727 2.223 0.656) 3.579 3.822 ( 1.327 -4.329 5.003) 6.748 3.874 ( 1.541 -6.451 -0.294) 6.639 4.100 ( -3.262 0.332 5.406) 6.322 4.111 ( 0.443 -2.064 6.694) 7.019 4.142 ( -3.933 2.969 1.032) 5.034 4.205 ( -6.148 -2.756 -1.957) 7.016 4.226 ( 2.109 3.450 3.522) 5.363 4.282 ( 3.771 1.883 2.706) 5.009 4.341 ( 3.503 0.467 -0.274) 3.545 4.387 ( -0.875 -0.984 -2.848) 3.138 4.484 ( 2.672 6.765 5.392) 9.054 4.496 ( 3.353 2.090 2.848) 4.871 4.567 ( 3.975 -1.418 4.318) 6.038 4.665 ( 6.784 -6.646 -0.118) 9.497 4.708 ( 1.616 3.057 3.630) 5.014 4.744 ( 1.370 -0.395 1.538) 2.097 4.812 ( 2.419 1.505 1.293) 3.129 4.850 ( 3.584 -1.953 -5.313) 6.700 4.906 ( 6.470 1.232 -1.701) 6.803 4.923 ( 6.069 -0.574 -4.861) 7.796 4.989 ( 4.136 0.208 -1.922) 4.566 5.035 ( 2.746 -3.612 -4.298) 6.250 5.116 ( -2.708 5.592 3.963) 7.369 5.185 ( -3.177 1.568 -0.263) 3.553 5.244 ( -6.462 -4.378 -1.542) 7.956 5.261 ( -6.334 -3.224 -1.314) 7.227 5.403 ( -1.374 6.953 2.136) 7.402 5.450 ( -1.092 3.461 -1.087) 3.788 5.510 ( -4.150 3.157 1.683) 5.479 5.570 ( -3.794 -4.311 -0.747) 5.791 5.615 ( -5.327 -1.706 3.064) 6.378 5.655 ( -6.309 -2.808 4.108) 8.035 5.706 ( -5.272 1.456 -3.143) 6.308 5.767 ( -5.129 -2.957 -3.817) 7.044 5.945 ( -0.146 3.125 8.380) 8.945 6.015 ( 0.215 -3.824 6.368) 7.431 6.156 ( 2.236 2.100 -11.225) 11.636 6.193 ( 1.010 -1.545 -10.864) 11.019 6.680 ( -0.256 1.366 7.867) 7.989 6.709 ( -0.565 -1.365 9.443) 9.558 6.877 ( 0.118 3.565 -10.787) 11.361 6.935 ( -0.811 -2.025 -12.369) 12.559 7.117 ( 2.514 0.668 7.683) 8.111 7.139 ( 3.821 -1.466 6.463) 7.650 7.289 ( 2.694 0.054 -7.877) 8.325 7.296 ( 1.901 -0.522 -9.036) 9.249 7.787 ( 1.420 5.691 5.364) 7.949 7.888 ( 2.336 4.798 -3.192) 6.218 7.911 ( 2.247 -4.228 4.477) 6.555 8.025 ( 3.072 -6.436 -5.292) 8.880 9.019 ( -6.434 5.056 5.031) 9.606 9.080 ( -6.674 4.613 0.273) 8.118 9.151 ( -7.273 -4.823 4.422) 9.783 9.262 ( -3.288 -10.362 -4.403) 11.729 9.340 ( -2.764 3.826 8.570) 9.784 9.406 ( -1.184 -3.192 4.944) 6.003 9.505 ( -0.259 1.543 -4.822) 5.070 9.520 ( -1.638 0.132 -5.489) 5.730 9.915 ( 3.407 3.413 9.028) 10.235 10.003 ( 3.391 -5.620 12.169) 13.827 10.104 ( 4.886 3.856 -6.652) 9.110 10.148 ( 5.697 0.293 3.832) 6.872 10.330 ( -4.446 4.961 11.345) 13.156 10.429 ( -6.078 -4.731 3.363) 8.405 10.551 ( 0.953 8.746 -9.869) 13.221 10.677 ( 2.100 -2.781 -13.714) 14.150 11.012 ( 4.496 2.956 2.615) 5.983 11.057 ( 2.927 3.183 -1.119) 4.467 11.093 ( 2.370 -4.169 1.527) 5.033 11.138 ( 1.032 -4.532 -3.260) 5.677 11.552 ( -1.053 -0.555 7.125) 7.223 11.570 ( -1.621 1.112 5.094) 5.460 11.597 ( -0.041 -3.979 2.374) 4.634 11.639 ( -1.771 -1.293 1.084) 2.446 11.723 ( -0.805 3.622 0.753) 3.787 11.735 ( -3.718 0.457 0.656) 3.803 11.802 ( -0.418 -2.965 -2.613) 3.974 11.815 ( -3.743 -4.311 -4.905) 7.526 12.113 ( 0.952 5.785 1.767) 6.123 12.167 ( -2.518 2.952 -3.979) 5.558 12.241 ( -4.565 1.842 -6.654) 8.277 12.329 ( -0.474 -4.269 -11.872) 12.625 17.811 ( -2.667 4.294 7.118) 8.730 17.906 ( -3.218 -3.512 7.173) 8.610 17.924 ( -2.916 3.724 -2.200) 5.217 18.047 ( -2.479 -6.706 -4.640) 8.523 18.512 ( -2.236 1.792 9.619) 10.037 18.555 ( -2.293 -2.136 13.693) 14.047 18.737 ( -2.508 7.390 -12.588) 14.811 18.858 ( -1.914 -4.821 -16.376) 17.178 19.961 ( 11.841 1.163 7.269) 13.943 19.986 ( 12.009 -1.244 5.333) 13.198 20.130 ( 12.011 0.980 -9.098) 15.100 20.150 ( 10.797 -0.967 -11.675) 15.932 22.829 ( -2.237 0.311 0.376) 2.290 22.834 ( -2.106 0.395 0.006) 2.142 22.837 ( -2.553 -0.273 0.378) 2.595 22.844 ( -2.353 -0.447 -0.241) 2.408 ======================= Grid point 94 (40/40) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 1.213 9.274) 9.353 1.708 ( 0.000 -7.650 12.953) 15.043 1.850 ( 0.000 4.165 -13.417) 14.049 1.970 ( 0.000 -7.591 -12.421) 14.556 2.094 ( 0.000 9.467 2.913) 9.905 2.201 ( 0.000 5.662 -6.743) 8.805 2.248 ( 0.000 -5.843 -0.524) 5.866 2.291 ( 0.000 -3.868 -3.838) 5.449 2.537 ( -0.000 1.978 6.667) 6.955 2.580 ( 0.000 -2.486 7.665) 8.058 2.602 ( -0.000 10.569 1.931) 10.744 2.653 ( -0.000 5.152 -0.728) 5.203 2.671 ( 0.000 10.491 -3.435) 11.040 2.702 ( 0.000 -2.298 -3.847) 4.481 2.779 ( 0.000 -3.783 10.636) 11.289 2.788 ( -0.000 4.273 13.752) 14.400 2.833 ( 0.000 -4.060 1.746) 4.419 2.866 ( 0.000 0.470 -0.733) 0.871 2.935 ( 0.000 -5.781 2.928) 6.480 2.954 ( -0.000 -2.014 1.931) 2.790 2.982 ( 0.000 -3.272 -4.834) 5.837 3.023 ( 0.000 -5.316 -4.026) 6.668 3.068 ( 0.000 0.269 -7.565) 7.570 3.085 ( 0.000 -0.967 -4.938) 5.031 3.204 ( 0.000 5.610 1.850) 5.907 3.253 ( 0.000 2.766 -2.061) 3.450 3.268 ( 0.000 -0.812 -0.259) 0.852 3.275 ( 0.000 -1.786 -2.261) 2.881 3.474 ( -0.000 -1.635 2.614) 3.083 3.475 ( 0.000 -3.302 2.456) 4.115 3.510 ( 0.000 1.645 -1.098) 1.978 3.520 ( -0.000 -2.002 -1.196) 2.332 3.799 ( -0.000 -2.457 4.697) 5.301 3.829 ( 0.000 -3.207 2.621) 4.142 3.862 ( -0.000 -1.914 -0.738) 2.051 3.870 ( -0.000 -3.915 -2.223) 4.502 4.006 ( 0.000 2.481 5.754) 6.266 4.059 ( 0.000 -3.023 4.808) 5.680 4.118 ( -0.000 1.907 -5.176) 5.516 4.128 ( 0.000 0.479 -2.175) 2.227 4.310 ( 0.000 2.482 3.625) 4.394 4.324 ( -0.000 0.818 3.856) 3.941 4.364 ( -0.000 4.802 1.800) 5.128 4.372 ( 0.000 3.583 -1.792) 4.006 4.523 ( 0.000 8.346 4.722) 9.589 4.558 ( 0.000 4.613 3.273) 5.656 4.638 ( 0.000 -6.223 9.776) 11.589 4.703 ( 0.000 -3.631 10.178) 10.806 4.739 ( 0.000 1.160 3.175) 3.381 4.768 ( 0.000 -0.105 -3.098) 3.100 4.843 ( 0.000 -3.809 -0.708) 3.874 4.866 ( 0.000 -2.596 -4.240) 4.971 4.992 ( 0.000 2.883 -4.846) 5.639 5.056 ( -0.000 1.263 -5.130) 5.283 5.062 ( 0.000 -4.374 -2.691) 5.136 5.071 ( -0.000 1.407 2.728) 3.069 5.080 ( 0.000 -1.374 -1.330) 1.913 5.126 ( -0.000 -2.172 1.981) 2.939 5.164 ( -0.000 0.063 -1.273) 1.275 5.167 ( 0.000 -0.445 -2.809) 2.844 5.398 ( 0.000 5.947 8.472) 10.351 5.405 ( -0.000 4.442 3.627) 5.735 5.483 ( -0.000 0.949 -4.245) 4.350 5.527 ( 0.000 -2.144 -2.981) 3.672 5.556 ( 0.000 -2.677 2.620) 3.746 5.569 ( -0.000 -3.078 6.974) 7.623 5.646 ( 0.000 3.408 -5.843) 6.765 5.713 ( 0.000 -2.937 -5.701) 6.413 5.944 ( 0.000 3.113 9.561) 10.055 6.020 ( 0.000 -4.406 7.131) 8.382 6.182 ( 0.000 1.265 -13.062) 13.124 6.203 ( 0.000 -0.587 -10.454) 10.471 6.677 ( 0.000 1.191 7.892) 7.981 6.703 ( 0.000 -1.284 9.448) 9.535 6.879 ( 0.000 3.319 -11.382) 11.855 6.927 ( 0.000 -1.462 -12.085) 12.173 7.147 ( 0.000 0.905 7.842) 7.894 7.181 ( 0.000 -2.405 6.216) 6.665 7.316 ( 0.000 0.013 -8.810) 8.810 7.318 ( 0.000 -0.146 -7.282) 7.284 7.802 ( 0.000 6.173 5.838) 8.496 7.913 ( 0.000 7.118 -5.403) 8.936 7.934 ( 0.000 -6.630 7.272) 9.841 8.058 ( 0.000 -7.049 -5.156) 8.734 8.943 ( 0.000 4.643 3.842) 6.026 9.017 ( 0.000 8.374 -3.329) 9.012 9.064 ( 0.000 -7.518 8.442) 11.305 9.222 ( 0.000 -12.618 -6.155) 14.039 9.313 ( 0.000 5.003 9.786) 10.991 9.396 ( 0.000 -3.752 6.050) 7.120 9.504 ( 0.000 0.880 -3.438) 3.549 9.506 ( -0.000 0.950 -6.679) 6.746 9.951 ( 0.000 3.772 8.139) 8.971 10.040 ( 0.000 -5.447 12.593) 13.721 10.158 ( 0.000 6.026 -10.206) 11.852 10.242 ( 0.000 5.936 17.717) 18.685 10.253 ( -0.000 -1.935 4.196) 4.621 10.352 ( 0.000 -6.230 4.409) 7.633 10.558 ( 0.000 10.500 -12.957) 16.677 10.696 ( 0.000 -2.207 -17.779) 17.915 11.055 ( 0.000 3.634 2.692) 4.523 11.107 ( 0.000 -0.112 -2.582) 2.585 11.121 ( 0.000 -2.339 1.217) 2.637 11.143 ( 0.000 -3.913 -0.304) 3.925 11.536 ( -0.000 3.529 9.445) 10.082 11.541 ( 0.000 -1.149 6.460) 6.562 11.599 ( 0.000 -7.705 2.085) 7.982 11.623 ( -0.000 -4.747 0.774) 4.809 11.699 ( 0.000 1.569 3.153) 3.522 11.717 ( 0.000 1.325 0.598) 1.454 11.757 ( 0.000 1.941 -4.021) 4.465 11.821 ( 0.000 -3.204 -6.934) 7.638 12.138 ( 0.000 1.048 -3.945) 4.082 12.140 ( -0.000 0.559 3.534) 3.578 12.184 ( 0.000 9.277 -8.245) 12.412 12.326 ( 0.000 -5.215 -12.996) 14.003 17.785 ( 0.000 3.922 7.003) 8.026 17.874 ( 0.000 -4.892 9.432) 10.625 17.897 ( 0.000 5.583 -4.389) 7.102 18.023 ( 0.000 -6.746 -5.343) 8.606 18.489 ( 0.000 1.683 9.311) 9.462 18.532 ( 0.000 -2.132 14.017) 14.178 18.711 ( 0.000 7.639 -12.438) 14.596 18.836 ( 0.000 -5.030 -16.343) 17.100 20.082 ( 0.000 1.395 6.817) 6.958 20.111 ( 0.000 -1.466 5.364) 5.561 20.251 ( 0.000 0.295 -8.652) 8.657 20.257 ( 0.000 -0.240 -10.719) 10.722 22.806 ( 0.000 0.171 0.296) 0.342 22.810 ( 0.000 -0.258 0.502) 0.564 22.811 ( 0.000 0.403 -0.285) 0.494 22.819 ( 0.000 -0.338 -0.373) 0.503 =================== 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 3/22176 10.0 778.281 694.240 637.533 0.000 0.000 0.000 3/22176 20.0 112.919 116.169 122.491 0.000 0.000 -0.000 3/22176 30.0 41.545 42.852 47.732 0.000 0.000 -0.000 3/22176 40.0 22.105 22.610 25.612 0.000 0.000 -0.000 3/22176 50.0 14.242 14.477 16.497 0.000 0.000 -0.000 3/22176 60.0 10.261 10.392 11.865 0.000 0.000 -0.000 3/22176 70.0 7.930 8.016 9.159 0.000 0.000 -0.000 3/22176 80.0 6.425 6.490 7.418 0.000 0.000 -0.000 3/22176 90.0 5.385 5.438 6.219 0.000 0.000 -0.000 3/22176 100.0 4.629 4.674 5.350 0.000 0.000 -0.000 3/22176 110.0 4.057 4.097 4.695 0.000 0.000 -0.000 3/22176 120.0 3.612 3.647 4.185 0.000 0.000 -0.000 3/22176 130.0 3.256 3.288 3.778 0.000 0.000 -0.000 3/22176 140.0 2.966 2.994 3.446 0.000 0.000 -0.000 3/22176 150.0 2.726 2.750 3.171 0.000 0.000 -0.000 3/22176 160.0 2.523 2.545 2.939 0.000 0.000 -0.000 3/22176 170.0 2.351 2.369 2.740 0.000 0.000 -0.000 3/22176 180.0 2.202 2.217 2.569 0.000 0.000 -0.000 3/22176 190.0 2.072 2.084 2.419 0.000 0.000 -0.000 3/22176 200.0 1.957 1.968 2.287 0.000 0.000 -0.000 3/22176 210.0 1.856 1.864 2.170 0.000 0.000 -0.000 3/22176 220.0 1.765 1.771 2.065 0.000 0.000 -0.000 3/22176 230.0 1.683 1.687 1.971 0.000 0.000 -0.000 3/22176 240.0 1.610 1.612 1.885 0.000 0.000 -0.000 3/22176 250.0 1.542 1.543 1.807 0.000 0.000 -0.000 3/22176 260.0 1.481 1.480 1.735 0.000 0.000 -0.000 3/22176 270.0 1.425 1.422 1.670 0.000 0.000 -0.000 3/22176 280.0 1.373 1.369 1.609 0.000 0.000 -0.000 3/22176 290.0 1.324 1.319 1.553 0.000 0.000 -0.000 3/22176 300.0 1.280 1.274 1.500 0.000 0.000 -0.000 3/22176 310.0 1.238 1.231 1.452 0.000 0.000 -0.000 3/22176 320.0 1.199 1.191 1.406 0.000 0.000 -0.000 3/22176 330.0 1.163 1.154 1.363 0.000 0.000 -0.000 3/22176 340.0 1.128 1.119 1.323 0.000 0.000 -0.000 3/22176 350.0 1.096 1.086 1.286 0.000 0.000 -0.000 3/22176 360.0 1.066 1.056 1.250 0.000 0.000 -0.000 3/22176 370.0 1.037 1.026 1.216 0.000 0.000 -0.000 3/22176 380.0 1.010 0.999 1.185 0.000 0.000 -0.000 3/22176 390.0 0.984 0.973 1.155 0.000 0.000 -0.000 3/22176 400.0 0.960 0.948 1.126 0.000 0.000 -0.000 3/22176 410.0 0.937 0.925 1.099 0.000 0.000 -0.000 3/22176 420.0 0.915 0.902 1.073 0.000 0.000 -0.000 3/22176 430.0 0.894 0.881 1.048 0.000 0.000 -0.000 3/22176 440.0 0.874 0.861 1.024 0.000 0.000 -0.000 3/22176 450.0 0.854 0.842 1.002 0.000 0.000 -0.000 3/22176 460.0 0.836 0.823 0.980 0.000 0.000 -0.000 3/22176 470.0 0.818 0.805 0.960 0.000 0.000 -0.000 3/22176 480.0 0.802 0.789 0.940 0.000 0.000 -0.000 3/22176 490.0 0.785 0.772 0.921 0.000 0.000 -0.000 3/22176 500.0 0.770 0.757 0.903 0.000 0.000 -0.000 3/22176 510.0 0.755 0.742 0.885 0.000 0.000 -0.000 3/22176 520.0 0.741 0.728 0.868 0.000 0.000 -0.000 3/22176 530.0 0.727 0.714 0.852 0.000 0.000 -0.000 3/22176 540.0 0.713 0.700 0.837 0.000 0.000 -0.000 3/22176 550.0 0.701 0.688 0.821 0.000 0.000 -0.000 3/22176 560.0 0.688 0.675 0.807 0.000 0.000 -0.000 3/22176 570.0 0.676 0.663 0.793 0.000 0.000 -0.000 3/22176 580.0 0.665 0.652 0.779 0.000 0.000 -0.000 3/22176 590.0 0.654 0.641 0.766 0.000 0.000 -0.000 3/22176 600.0 0.643 0.630 0.754 0.000 0.000 -0.000 3/22176 610.0 0.632 0.620 0.741 0.000 0.000 -0.000 3/22176 620.0 0.622 0.610 0.730 0.000 0.000 -0.000 3/22176 630.0 0.613 0.600 0.718 0.000 0.000 -0.000 3/22176 640.0 0.603 0.591 0.707 0.000 0.000 -0.000 3/22176 650.0 0.594 0.582 0.696 0.000 0.000 -0.000 3/22176 660.0 0.585 0.573 0.686 0.000 0.000 -0.000 3/22176 670.0 0.576 0.564 0.676 0.000 0.000 -0.000 3/22176 680.0 0.568 0.556 0.666 0.000 0.000 -0.000 3/22176 690.0 0.560 0.548 0.656 0.000 0.000 -0.000 3/22176 700.0 0.552 0.540 0.647 0.000 0.000 -0.000 3/22176 710.0 0.544 0.532 0.638 0.000 0.000 -0.000 3/22176 720.0 0.537 0.525 0.629 0.000 0.000 -0.000 3/22176 730.0 0.529 0.518 0.621 0.000 0.000 -0.000 3/22176 740.0 0.522 0.511 0.612 0.000 0.000 -0.000 3/22176 750.0 0.516 0.504 0.604 0.000 0.000 -0.000 3/22176 760.0 0.509 0.497 0.596 0.000 0.000 -0.000 3/22176 770.0 0.502 0.491 0.589 0.000 0.000 -0.000 3/22176 780.0 0.496 0.484 0.581 0.000 0.000 -0.000 3/22176 790.0 0.490 0.478 0.574 0.000 0.000 -0.000 3/22176 800.0 0.484 0.472 0.567 0.000 0.000 -0.000 3/22176 810.0 0.478 0.466 0.560 0.000 0.000 -0.000 3/22176 820.0 0.472 0.461 0.553 0.000 0.000 -0.000 3/22176 830.0 0.466 0.455 0.546 0.000 0.000 -0.000 3/22176 840.0 0.461 0.450 0.540 0.000 0.000 -0.000 3/22176 850.0 0.455 0.445 0.534 0.000 0.000 -0.000 3/22176 860.0 0.450 0.439 0.527 0.000 0.000 -0.000 3/22176 870.0 0.445 0.434 0.521 0.000 0.000 -0.000 3/22176 880.0 0.440 0.429 0.515 0.000 0.000 -0.000 3/22176 890.0 0.435 0.425 0.510 0.000 0.000 -0.000 3/22176 900.0 0.430 0.420 0.504 0.000 0.000 -0.000 3/22176 910.0 0.426 0.415 0.499 0.000 0.000 -0.000 3/22176 920.0 0.421 0.411 0.493 0.000 0.000 -0.000 3/22176 930.0 0.416 0.406 0.488 0.000 0.000 -0.000 3/22176 940.0 0.412 0.402 0.483 0.000 0.000 -0.000 3/22176 950.0 0.408 0.398 0.478 0.000 0.000 -0.000 3/22176 960.0 0.403 0.394 0.473 0.000 0.000 -0.000 3/22176 970.0 0.399 0.390 0.468 0.000 0.000 -0.000 3/22176 980.0 0.395 0.386 0.463 0.000 0.000 -0.000 3/22176 990.0 0.391 0.382 0.458 0.000 0.000 -0.000 3/22176 1000.0 0.387 0.378 0.454 0.000 0.000 -0.000 3/22176 Thermal conductivity related properties were written into "kappa-m837.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:58:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|