----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:47:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_132 (213) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.656906429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656906429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.656906429999999 Atomic positions (fractional): *1 N 0.55501118675727 0.55501118675727 0.55501118675727 14.007 2 N 0.80501118675727 0.69498881324273 0.30501118675727 14.007 3 N 0.69498881324273 0.30501118675727 0.80501118675727 14.007 4 N 0.30501118675727 0.80501118675727 0.69498881324273 14.007 5 N 0.05501118675726 0.94498881324273 0.44498881324273 14.007 6 N 0.94498881324273 0.44498881324273 0.05501118675726 14.007 7 N 0.44498881324273 0.05501118675726 0.94498881324273 14.007 8 N 0.19498881324274 0.19498881324274 0.19498881324274 14.007 *9 N 0.62500000000000 0.31442014219304 0.56442014219304 14.007 10 N 0.68557985780696 0.06442014219304 0.87500000000000 14.007 11 N 0.56442014219304 0.62500000000000 0.31442014219304 14.007 12 N 0.93557985780696 0.37500000000000 0.81442014219304 14.007 13 N 0.31442014219304 0.56442014219304 0.62500000000000 14.007 14 N 0.43557985780696 0.12500000000000 0.18557985780696 14.007 15 N 0.06442014219304 0.87500000000000 0.68557985780696 14.007 16 N 0.81442014219304 0.93557985780696 0.37500000000000 14.007 17 N 0.18557985780696 0.43557985780696 0.12500000000000 14.007 18 N 0.87500000000000 0.68557985780696 0.06442014219304 14.007 19 N 0.37500000000000 0.81442014219304 0.93557985780696 14.007 *20 N 0.27494187486200 0.00815906349878 0.33817998196259 14.007 21 N 0.12500000000000 0.18557985780696 0.43557985780696 14.007 22 N 0.24184093650122 0.02494187486199 0.58817998196259 14.007 23 N 0.47505812513800 0.41182001803741 0.74184093650122 14.007 24 N 0.52494187486199 0.91182001803741 0.75815906349878 14.007 25 N 0.41182001803741 0.74184093650122 0.47505812513800 14.007 26 N 0.08817998196259 0.25815906349878 0.97505812513801 14.007 27 N 0.49184093650122 0.66182001803741 0.77494187486199 14.007 28 N 0.99184093650122 0.83817998196259 0.22505812513800 14.007 29 N 0.50815906349878 0.16182001803741 0.72505812513801 14.007 30 N 0.83817998196259 0.22505812513800 0.99184093650122 14.007 31 N 0.72505812513801 0.50815906349878 0.16182001803741 14.007 32 N 0.22505812513800 0.99184093650122 0.83817998196259 14.007 33 N 0.66182001803741 0.77494187486199 0.49184093650122 14.007 34 N 0.77494187486199 0.49184093650122 0.66182001803741 14.007 35 N 0.16182001803741 0.72505812513801 0.50815906349878 14.007 36 N 0.33817998196259 0.27494187486200 0.00815906349878 14.007 37 N 0.00815906349878 0.33817998196259 0.27494187486200 14.007 38 N 0.25815906349878 0.97505812513801 0.08817998196259 14.007 39 N 0.75815906349878 0.52494187486199 0.91182001803741 14.007 40 N 0.02494187486199 0.58817998196259 0.24184093650122 14.007 41 N 0.97505812513801 0.08817998196259 0.25815906349878 14.007 42 N 0.91182001803741 0.75815906349878 0.52494187486199 14.007 43 N 0.58817998196259 0.24184093650122 0.02494187486199 14.007 44 N 0.74184093650122 0.47505812513800 0.41182001803741 14.007 *45 P 0.68077860172062 0.45620389218727 0.54749044361550 30.974 46 P 0.18077860172062 0.04379610781273 0.45250955638450 30.974 47 P 0.45620389218727 0.54749044361550 0.68077860172062 30.974 48 P 0.54379610781273 0.04749044361550 0.81922139827938 30.974 49 P 0.54749044361550 0.68077860172062 0.45620389218727 30.974 50 P 0.95250955638450 0.31922139827938 0.95620389218727 30.974 51 P 0.43077860172062 0.79749044361550 0.79379610781273 30.974 52 P 0.93077860172062 0.70250955638450 0.20620389218727 30.974 53 P 0.56922139827938 0.29749044361550 0.70620389218727 30.974 54 P 0.70250955638450 0.20620389218727 0.93077860172062 30.974 55 P 0.70620389218727 0.56922139827938 0.29749044361550 30.974 56 P 0.20620389218727 0.93077860172062 0.70250955638450 30.974 57 P 0.79749044361550 0.79379610781273 0.43077860172062 30.974 58 P 0.79379610781273 0.43077860172062 0.79749044361550 30.974 59 P 0.29749044361550 0.70620389218727 0.56922139827938 30.974 60 P 0.20250955638450 0.29379610781273 0.06922139827938 30.974 61 P 0.29379610781273 0.06922139827938 0.20250955638450 30.974 62 P 0.45250955638450 0.18077860172062 0.04379610781273 30.974 63 P 0.04749044361550 0.81922139827938 0.54379610781273 30.974 64 P 0.95620389218727 0.95250955638450 0.31922139827938 30.974 65 P 0.04379610781273 0.45250955638450 0.18077860172062 30.974 66 P 0.81922139827938 0.54379610781273 0.04749044361550 30.974 67 P 0.31922139827938 0.95620389218727 0.95250955638450 30.974 68 P 0.06922139827938 0.20250955638450 0.29379610781273 30.974 *69 Cs 0.98085519698223 0.98085519698223 0.98085519698223 132.905 70 Cs 0.23085519698223 0.26914480301777 0.73085519698223 132.905 71 Cs 0.26914480301777 0.73085519698223 0.23085519698223 132.905 72 Cs 0.73085519698223 0.23085519698223 0.26914480301777 132.905 73 Cs 0.48085519698223 0.51914480301777 0.01914480301777 132.905 74 Cs 0.51914480301777 0.01914480301777 0.48085519698223 132.905 75 Cs 0.01914480301777 0.48085519698223 0.51914480301777 132.905 76 Cs 0.76914480301777 0.76914480301777 0.76914480301777 132.905 *77 Cs 0.87500000000000 0.12500000000000 0.62500000000000 132.905 78 Cs 0.12500000000000 0.62500000000000 0.87500000000000 132.905 79 Cs 0.62500000000000 0.87500000000000 0.12500000000000 132.905 80 Cs 0.37500000000000 0.37500000000000 0.37500000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.656906429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656906429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.656906429999999 Atomic positions (fractional): *1 N 0.55501118675727 0.55501118675727 0.55501118675727 14.007 > 1 2 N 0.80501118675727 0.69498881324273 0.30501118675727 14.007 > 2 3 N 0.69498881324273 0.30501118675727 0.80501118675727 14.007 > 3 4 N 0.30501118675727 0.80501118675727 0.69498881324273 14.007 > 4 5 N 0.05501118675726 0.94498881324273 0.44498881324273 14.007 > 5 6 N 0.94498881324273 0.44498881324273 0.05501118675726 14.007 > 6 7 N 0.44498881324273 0.05501118675726 0.94498881324273 14.007 > 7 8 N 0.19498881324274 0.19498881324274 0.19498881324274 14.007 > 8 *9 N 0.62500000000000 0.31442014219304 0.56442014219304 14.007 > 9 10 N 0.68557985780696 0.06442014219304 0.87500000000000 14.007 > 10 11 N 0.56442014219304 0.62500000000000 0.31442014219304 14.007 > 11 12 N 0.93557985780696 0.37500000000000 0.81442014219304 14.007 > 12 13 N 0.31442014219304 0.56442014219304 0.62500000000000 14.007 > 13 14 N 0.43557985780696 0.12500000000000 0.18557985780696 14.007 > 14 15 N 0.06442014219304 0.87500000000000 0.68557985780696 14.007 > 15 16 N 0.81442014219304 0.93557985780696 0.37500000000000 14.007 > 16 17 N 0.18557985780696 0.43557985780696 0.12500000000000 14.007 > 17 18 N 0.87500000000000 0.68557985780696 0.06442014219304 14.007 > 18 19 N 0.37500000000000 0.81442014219304 0.93557985780696 14.007 > 19 *20 N 0.27494187486200 0.00815906349878 0.33817998196259 14.007 > 20 21 N 0.12500000000000 0.18557985780696 0.43557985780696 14.007 > 21 22 N 0.24184093650122 0.02494187486199 0.58817998196259 14.007 > 22 23 N 0.47505812513800 0.41182001803741 0.74184093650122 14.007 > 23 24 N 0.52494187486199 0.91182001803741 0.75815906349878 14.007 > 24 25 N 0.41182001803741 0.74184093650122 0.47505812513800 14.007 > 25 26 N 0.08817998196259 0.25815906349878 0.97505812513801 14.007 > 26 27 N 0.49184093650122 0.66182001803741 0.77494187486199 14.007 > 27 28 N 0.99184093650122 0.83817998196259 0.22505812513800 14.007 > 28 29 N 0.50815906349878 0.16182001803741 0.72505812513801 14.007 > 29 30 N 0.83817998196259 0.22505812513800 0.99184093650122 14.007 > 30 31 N 0.72505812513801 0.50815906349878 0.16182001803741 14.007 > 31 32 N 0.22505812513800 0.99184093650122 0.83817998196259 14.007 > 32 33 N 0.66182001803741 0.77494187486199 0.49184093650122 14.007 > 33 34 N 0.77494187486199 0.49184093650122 0.66182001803741 14.007 > 34 35 N 0.16182001803741 0.72505812513801 0.50815906349878 14.007 > 35 36 N 0.33817998196259 0.27494187486200 0.00815906349878 14.007 > 36 37 N 0.00815906349878 0.33817998196259 0.27494187486200 14.007 > 37 38 N 0.25815906349878 0.97505812513801 0.08817998196259 14.007 > 38 39 N 0.75815906349878 0.52494187486199 0.91182001803741 14.007 > 39 40 N 0.02494187486199 0.58817998196259 0.24184093650122 14.007 > 40 41 N 0.97505812513801 0.08817998196259 0.25815906349878 14.007 > 41 42 N 0.91182001803741 0.75815906349878 0.52494187486199 14.007 > 42 43 N 0.58817998196259 0.24184093650122 0.02494187486199 14.007 > 43 44 N 0.74184093650122 0.47505812513800 0.41182001803741 14.007 > 44 *45 P 0.68077860172062 0.45620389218727 0.54749044361550 30.974 > 45 46 P 0.18077860172062 0.04379610781273 0.45250955638450 30.974 > 46 47 P 0.45620389218727 0.54749044361550 0.68077860172062 30.974 > 47 48 P 0.54379610781273 0.04749044361550 0.81922139827938 30.974 > 48 49 P 0.54749044361550 0.68077860172062 0.45620389218727 30.974 > 49 50 P 0.95250955638450 0.31922139827938 0.95620389218727 30.974 > 50 51 P 0.43077860172062 0.79749044361550 0.79379610781273 30.974 > 51 52 P 0.93077860172062 0.70250955638450 0.20620389218727 30.974 > 52 53 P 0.56922139827938 0.29749044361550 0.70620389218727 30.974 > 53 54 P 0.70250955638450 0.20620389218727 0.93077860172062 30.974 > 54 55 P 0.70620389218727 0.56922139827938 0.29749044361550 30.974 > 55 56 P 0.20620389218727 0.93077860172062 0.70250955638450 30.974 > 56 57 P 0.79749044361550 0.79379610781273 0.43077860172062 30.974 > 57 58 P 0.79379610781273 0.43077860172062 0.79749044361550 30.974 > 58 59 P 0.29749044361550 0.70620389218727 0.56922139827938 30.974 > 59 60 P 0.20250955638450 0.29379610781273 0.06922139827938 30.974 > 60 61 P 0.29379610781273 0.06922139827938 0.20250955638450 30.974 > 61 62 P 0.45250955638450 0.18077860172062 0.04379610781273 30.974 > 62 63 P 0.04749044361550 0.81922139827938 0.54379610781273 30.974 > 63 64 P 0.95620389218727 0.95250955638450 0.31922139827938 30.974 > 64 65 P 0.04379610781273 0.45250955638450 0.18077860172062 30.974 > 65 66 P 0.81922139827938 0.54379610781273 0.04749044361550 30.974 > 66 67 P 0.31922139827938 0.95620389218727 0.95250955638450 30.974 > 67 68 P 0.06922139827938 0.20250955638450 0.29379610781273 30.974 > 68 *69 Cs 0.98085519698223 0.98085519698223 0.98085519698223 132.905 > 69 70 Cs 0.23085519698223 0.26914480301777 0.73085519698223 132.905 > 70 71 Cs 0.26914480301777 0.73085519698223 0.23085519698223 132.905 > 71 72 Cs 0.73085519698223 0.23085519698223 0.26914480301777 132.905 > 72 73 Cs 0.48085519698223 0.51914480301777 0.01914480301777 132.905 > 73 74 Cs 0.51914480301777 0.01914480301777 0.48085519698223 132.905 > 74 75 Cs 0.01914480301777 0.48085519698223 0.51914480301777 132.905 > 75 76 Cs 0.76914480301777 0.76914480301777 0.76914480301777 132.905 > 76 *77 Cs 0.87500000000000 0.12500000000000 0.62500000000000 132.905 > 77 78 Cs 0.12500000000000 0.62500000000000 0.87500000000000 132.905 > 78 79 Cs 0.62500000000000 0.87500000000000 0.12500000000000 132.905 > 79 80 Cs 0.37500000000000 0.37500000000000 0.37500000000000 132.905 > 80 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.656906429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656906429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.656906429999999 Atomic positions (fractional): *1 N 0.55501118675727 0.55501118675727 0.55501118675727 14.007 > 1 2 N 0.80501118675727 0.69498881324273 0.30501118675727 14.007 > 2 3 N 0.69498881324273 0.30501118675727 0.80501118675727 14.007 > 3 4 N 0.30501118675727 0.80501118675727 0.69498881324273 14.007 > 4 5 N 0.05501118675726 0.94498881324273 0.44498881324273 14.007 > 5 6 N 0.94498881324273 0.44498881324273 0.05501118675726 14.007 > 6 7 N 0.44498881324273 0.05501118675726 0.94498881324273 14.007 > 7 8 N 0.19498881324274 0.19498881324274 0.19498881324274 14.007 > 8 *9 N 0.62500000000000 0.31442014219304 0.56442014219304 14.007 > 9 10 N 0.68557985780696 0.06442014219304 0.87500000000000 14.007 > 10 11 N 0.56442014219304 0.62500000000000 0.31442014219304 14.007 > 11 12 N 0.93557985780696 0.37500000000000 0.81442014219304 14.007 > 12 13 N 0.31442014219304 0.56442014219304 0.62500000000000 14.007 > 13 14 N 0.43557985780696 0.12500000000000 0.18557985780696 14.007 > 14 15 N 0.06442014219304 0.87500000000000 0.68557985780696 14.007 > 15 16 N 0.81442014219304 0.93557985780696 0.37500000000000 14.007 > 16 17 N 0.18557985780696 0.43557985780696 0.12500000000000 14.007 > 17 18 N 0.87500000000000 0.68557985780696 0.06442014219304 14.007 > 18 19 N 0.37500000000000 0.81442014219304 0.93557985780696 14.007 > 19 *20 N 0.27494187486200 0.00815906349878 0.33817998196259 14.007 > 20 21 N 0.12500000000000 0.18557985780696 0.43557985780696 14.007 > 21 22 N 0.24184093650122 0.02494187486199 0.58817998196259 14.007 > 22 23 N 0.47505812513800 0.41182001803741 0.74184093650122 14.007 > 23 24 N 0.52494187486199 0.91182001803741 0.75815906349878 14.007 > 24 25 N 0.41182001803741 0.74184093650122 0.47505812513800 14.007 > 25 26 N 0.08817998196259 0.25815906349878 0.97505812513801 14.007 > 26 27 N 0.49184093650122 0.66182001803741 0.77494187486199 14.007 > 27 28 N 0.99184093650122 0.83817998196259 0.22505812513800 14.007 > 28 29 N 0.50815906349878 0.16182001803741 0.72505812513801 14.007 > 29 30 N 0.83817998196259 0.22505812513800 0.99184093650122 14.007 > 30 31 N 0.72505812513801 0.50815906349878 0.16182001803741 14.007 > 31 32 N 0.22505812513800 0.99184093650122 0.83817998196259 14.007 > 32 33 N 0.66182001803741 0.77494187486199 0.49184093650122 14.007 > 33 34 N 0.77494187486199 0.49184093650122 0.66182001803741 14.007 > 34 35 N 0.16182001803741 0.72505812513801 0.50815906349878 14.007 > 35 36 N 0.33817998196259 0.27494187486200 0.00815906349878 14.007 > 36 37 N 0.00815906349878 0.33817998196259 0.27494187486200 14.007 > 37 38 N 0.25815906349878 0.97505812513801 0.08817998196259 14.007 > 38 39 N 0.75815906349878 0.52494187486199 0.91182001803741 14.007 > 39 40 N 0.02494187486199 0.58817998196259 0.24184093650122 14.007 > 40 41 N 0.97505812513801 0.08817998196259 0.25815906349878 14.007 > 41 42 N 0.91182001803741 0.75815906349878 0.52494187486199 14.007 > 42 43 N 0.58817998196259 0.24184093650122 0.02494187486199 14.007 > 43 44 N 0.74184093650122 0.47505812513800 0.41182001803741 14.007 > 44 *45 P 0.68077860172062 0.45620389218727 0.54749044361550 30.974 > 45 46 P 0.18077860172062 0.04379610781273 0.45250955638450 30.974 > 46 47 P 0.45620389218727 0.54749044361550 0.68077860172062 30.974 > 47 48 P 0.54379610781273 0.04749044361550 0.81922139827938 30.974 > 48 49 P 0.54749044361550 0.68077860172062 0.45620389218727 30.974 > 49 50 P 0.95250955638450 0.31922139827938 0.95620389218727 30.974 > 50 51 P 0.43077860172062 0.79749044361550 0.79379610781273 30.974 > 51 52 P 0.93077860172062 0.70250955638450 0.20620389218727 30.974 > 52 53 P 0.56922139827938 0.29749044361550 0.70620389218727 30.974 > 53 54 P 0.70250955638450 0.20620389218727 0.93077860172062 30.974 > 54 55 P 0.70620389218727 0.56922139827938 0.29749044361550 30.974 > 55 56 P 0.20620389218727 0.93077860172062 0.70250955638450 30.974 > 56 57 P 0.79749044361550 0.79379610781273 0.43077860172062 30.974 > 57 58 P 0.79379610781273 0.43077860172062 0.79749044361550 30.974 > 58 59 P 0.29749044361550 0.70620389218727 0.56922139827938 30.974 > 59 60 P 0.20250955638450 0.29379610781273 0.06922139827938 30.974 > 60 61 P 0.29379610781273 0.06922139827938 0.20250955638450 30.974 > 61 62 P 0.45250955638450 0.18077860172062 0.04379610781273 30.974 > 62 63 P 0.04749044361550 0.81922139827938 0.54379610781273 30.974 > 63 64 P 0.95620389218727 0.95250955638450 0.31922139827938 30.974 > 64 65 P 0.04379610781273 0.45250955638450 0.18077860172062 30.974 > 65 66 P 0.81922139827938 0.54379610781273 0.04749044361550 30.974 > 66 67 P 0.31922139827938 0.95620389218727 0.95250955638450 30.974 > 67 68 P 0.06922139827938 0.20250955638450 0.29379610781273 30.974 > 68 *69 Cs 0.98085519698223 0.98085519698223 0.98085519698223 132.905 > 69 70 Cs 0.23085519698223 0.26914480301777 0.73085519698223 132.905 > 70 71 Cs 0.26914480301777 0.73085519698223 0.23085519698223 132.905 > 71 72 Cs 0.73085519698223 0.23085519698223 0.26914480301777 132.905 > 72 73 Cs 0.48085519698223 0.51914480301777 0.01914480301777 132.905 > 73 74 Cs 0.51914480301777 0.01914480301777 0.48085519698223 132.905 > 74 75 Cs 0.01914480301777 0.48085519698223 0.51914480301777 132.905 > 75 76 Cs 0.76914480301777 0.76914480301777 0.76914480301777 132.905 > 76 *77 Cs 0.87500000000000 0.12500000000000 0.62500000000000 132.905 > 77 78 Cs 0.12500000000000 0.62500000000000 0.87500000000000 132.905 > 78 79 Cs 0.62500000000000 0.87500000000000 0.12500000000000 132.905 > 79 80 Cs 0.37500000000000 0.37500000000000 0.37500000000000 132.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7992603 0.0000000 0.0000000 0.0000000 3.7992603 0.0000000 0.0000000 0.0000000 3.7992603 -------------------------- Born effective charges -------------------------- 1 N -2.5514344 0.4654417 0.8184687 0.8184687 -2.5514344 0.4654417 0.4654417 0.8184687 -2.5514344 2 N -2.5514344 -0.8184687 0.4654417 -0.4654417 -2.5514344 -0.8184687 0.8184687 -0.4654417 -2.5514344 3 N -2.5514344 -0.8184687 -0.4654417 -0.4654417 -2.5514344 0.8184687 -0.8184687 0.4654417 -2.5514344 4 N -2.5514344 0.8184687 -0.4654417 0.4654417 -2.5514344 -0.8184687 -0.8184687 -0.4654417 -2.5514344 5 N -2.5514344 -0.4654417 -0.8184687 -0.8184687 -2.5514344 0.4654417 -0.4654417 0.8184687 -2.5514344 6 N -2.5514344 0.4654417 -0.8184687 0.8184687 -2.5514344 -0.4654417 -0.4654417 -0.8184687 -2.5514344 7 N -2.5514344 -0.4654417 0.8184687 -0.8184687 -2.5514344 -0.4654417 0.4654417 -0.8184687 -2.5514344 8 N -2.5514344 0.8184687 0.4654417 0.4654417 -2.5514344 0.8184687 0.8184687 0.4654417 -2.5514344 9 N -1.6698911 -0.3213150 0.3213150 -0.2397681 -2.4459757 0.4768570 0.2397681 0.4768570 -2.4459757 10 N -2.4459757 -0.4768570 -0.2397681 -0.4768570 -2.4459757 -0.2397681 -0.3213150 -0.3213150 -1.6698911 11 N -2.4459757 0.2397681 0.4768570 0.3213150 -1.6698911 -0.3213150 0.4768570 -0.2397681 -2.4459757 12 N -2.4459757 0.2397681 -0.4768570 0.3213150 -1.6698911 0.3213150 -0.4768570 0.2397681 -2.4459757 13 N -2.4459757 0.4768570 -0.2397681 0.4768570 -2.4459757 0.2397681 -0.3213150 0.3213150 -1.6698911 14 N -2.4459757 -0.2397681 0.4768570 -0.3213150 -1.6698911 0.3213150 0.4768570 0.2397681 -2.4459757 15 N -2.4459757 -0.2397681 -0.4768570 -0.3213150 -1.6698911 -0.3213150 -0.4768570 -0.2397681 -2.4459757 16 N -2.4459757 -0.4768570 0.2397681 -0.4768570 -2.4459757 0.2397681 0.3213150 0.3213150 -1.6698911 17 N -2.4459757 0.4768570 0.2397681 0.4768570 -2.4459757 -0.2397681 0.3213150 -0.3213150 -1.6698911 18 N -1.6698911 -0.3213150 -0.3213150 -0.2397681 -2.4459757 -0.4768570 -0.2397681 -0.4768570 -2.4459757 19 N -1.6698911 0.3213150 0.3213150 0.2397681 -2.4459757 -0.4768570 0.2397681 -0.4768570 -2.4459757 20 N -1.9667067 0.2060492 0.8369134 -0.0339898 -1.6448351 0.5799678 0.8828028 0.3919108 -3.5875085 21 N -1.6698911 0.3213150 -0.3213150 0.2397681 -2.4459757 0.4768570 -0.2397681 0.4768570 -2.4459757 22 N -1.6448351 0.0339898 -0.5799678 -0.2060492 -1.9667067 0.8369134 -0.3919108 0.8828028 -3.5875085 23 N -1.9667067 0.8369134 0.2060492 0.8828028 -3.5875085 0.3919108 -0.0339898 0.5799678 -1.6448351 24 N -1.9667067 -0.8369134 0.2060492 -0.8828028 -3.5875085 -0.3919108 -0.0339898 -0.5799678 -1.6448351 25 N -3.5875085 0.3919108 0.8828028 0.5799678 -1.6448351 -0.0339898 0.8369134 0.2060492 -1.9667067 26 N -3.5875085 0.3919108 -0.8828028 0.5799678 -1.6448351 0.0339898 -0.8369134 -0.2060492 -1.9667067 27 N -1.6448351 0.5799678 0.0339898 0.3919108 -3.5875085 -0.8828028 -0.2060492 -0.8369134 -1.9667067 28 N -1.6448351 -0.5799678 -0.0339898 -0.3919108 -3.5875085 -0.8828028 0.2060492 -0.8369134 -1.9667067 29 N -1.6448351 -0.5799678 0.0339898 -0.3919108 -3.5875085 0.8828028 -0.2060492 0.8369134 -1.9667067 30 N -3.5875085 -0.8828028 -0.3919108 -0.8369134 -1.9667067 0.2060492 -0.5799678 -0.0339898 -1.6448351 31 N -1.9667067 -0.2060492 0.8369134 0.0339898 -1.6448351 -0.5799678 0.8828028 -0.3919108 -3.5875085 32 N -1.9667067 0.2060492 -0.8369134 -0.0339898 -1.6448351 -0.5799678 -0.8828028 -0.3919108 -3.5875085 33 N -3.5875085 -0.8828028 0.3919108 -0.8369134 -1.9667067 -0.2060492 0.5799678 0.0339898 -1.6448351 34 N -1.9667067 -0.2060492 -0.8369134 0.0339898 -1.6448351 0.5799678 -0.8828028 0.3919108 -3.5875085 35 N -3.5875085 0.8828028 -0.3919108 0.8369134 -1.9667067 -0.2060492 -0.5799678 0.0339898 -1.6448351 36 N -3.5875085 0.8828028 0.3919108 0.8369134 -1.9667067 0.2060492 0.5799678 -0.0339898 -1.6448351 37 N -1.6448351 0.5799678 -0.0339898 0.3919108 -3.5875085 0.8828028 0.2060492 0.8369134 -1.9667067 38 N -1.6448351 0.0339898 0.5799678 -0.2060492 -1.9667067 -0.8369134 0.3919108 -0.8828028 -3.5875085 39 N -1.6448351 -0.0339898 -0.5799678 0.2060492 -1.9667067 -0.8369134 -0.3919108 -0.8828028 -3.5875085 40 N -1.9667067 0.8369134 -0.2060492 0.8828028 -3.5875085 -0.3919108 0.0339898 -0.5799678 -1.6448351 41 N -1.9667067 -0.8369134 -0.2060492 -0.8828028 -3.5875085 0.3919108 0.0339898 0.5799678 -1.6448351 42 N -3.5875085 -0.3919108 -0.8828028 -0.5799678 -1.6448351 -0.0339898 -0.8369134 0.2060492 -1.9667067 43 N -3.5875085 -0.3919108 0.8828028 -0.5799678 -1.6448351 0.0339898 0.8369134 -0.2060492 -1.9667067 44 N -1.6448351 -0.0339898 0.5799678 0.2060492 -1.9667067 0.8369134 0.3919108 0.8828028 -3.5875085 45 P 3.2392963 0.1058754 0.0434271 -0.2825667 3.1488545 -0.9989571 0.2470794 -0.7647996 4.4898164 46 P 3.2392963 -0.1058754 -0.0434271 0.2825667 3.1488545 -0.9989571 -0.2470794 -0.7647996 4.4898164 47 P 3.1488545 -0.9989571 -0.2825667 -0.7647996 4.4898164 0.2470794 0.1058754 0.0434271 3.2392963 48 P 3.1488545 0.9989571 -0.2825667 0.7647996 4.4898164 -0.2470794 0.1058754 -0.0434271 3.2392963 49 P 4.4898164 0.2470794 -0.7647996 0.0434271 3.2392963 0.1058754 -0.9989571 -0.2825667 3.1488545 50 P 4.4898164 0.2470794 0.7647996 0.0434271 3.2392963 -0.1058754 0.9989571 0.2825667 3.1488545 51 P 3.2392963 0.0434271 -0.1058754 0.2470794 4.4898164 0.7647996 0.2825667 0.9989571 3.1488545 52 P 3.2392963 -0.0434271 0.1058754 -0.2470794 4.4898164 0.7647996 -0.2825667 0.9989571 3.1488545 53 P 3.2392963 -0.0434271 -0.1058754 -0.2470794 4.4898164 -0.7647996 0.2825667 -0.9989571 3.1488545 54 P 4.4898164 0.7647996 -0.2470794 0.9989571 3.1488545 -0.2825667 -0.0434271 0.1058754 3.2392963 55 P 3.1488545 0.2825667 -0.9989571 -0.1058754 3.2392963 -0.0434271 -0.7647996 -0.2470794 4.4898164 56 P 3.1488545 -0.2825667 0.9989571 0.1058754 3.2392963 -0.0434271 0.7647996 -0.2470794 4.4898164 57 P 4.4898164 0.7647996 0.2470794 0.9989571 3.1488545 0.2825667 0.0434271 -0.1058754 3.2392963 58 P 3.1488545 0.2825667 0.9989571 -0.1058754 3.2392963 0.0434271 0.7647996 0.2470794 4.4898164 59 P 4.4898164 -0.7647996 -0.2470794 -0.9989571 3.1488545 0.2825667 -0.0434271 -0.1058754 3.2392963 60 P 4.4898164 -0.7647996 0.2470794 -0.9989571 3.1488545 -0.2825667 0.0434271 0.1058754 3.2392963 61 P 3.1488545 -0.2825667 -0.9989571 0.1058754 3.2392963 0.0434271 -0.7647996 0.2470794 4.4898164 62 P 4.4898164 -0.2470794 -0.7647996 -0.0434271 3.2392963 -0.1058754 -0.9989571 0.2825667 3.1488545 63 P 4.4898164 -0.2470794 0.7647996 -0.0434271 3.2392963 0.1058754 0.9989571 -0.2825667 3.1488545 64 P 3.1488545 0.9989571 0.2825667 0.7647996 4.4898164 0.2470794 -0.1058754 0.0434271 3.2392963 65 P 3.1488545 -0.9989571 0.2825667 -0.7647996 4.4898164 -0.2470794 -0.1058754 -0.0434271 3.2392963 66 P 3.2392963 0.1058754 -0.0434271 -0.2825667 3.1488545 0.9989571 -0.2470794 0.7647996 4.4898164 67 P 3.2392963 -0.1058754 0.0434271 0.2825667 3.1488545 0.9989571 0.2470794 0.7647996 4.4898164 68 P 3.2392963 0.0434271 0.1058754 0.2470794 4.4898164 -0.7647996 -0.2825667 -0.9989571 3.1488545 69 Cs 1.4207464 -0.0973694 -0.0450897 -0.0450897 1.4207464 -0.0973694 -0.0973694 -0.0450897 1.4207464 70 Cs 1.4207464 0.0450897 -0.0973694 0.0973694 1.4207464 0.0450897 -0.0450897 0.0973694 1.4207464 71 Cs 1.4207464 0.0450897 0.0973694 0.0973694 1.4207464 -0.0450897 0.0450897 -0.0973694 1.4207464 72 Cs 1.4207464 -0.0450897 0.0973694 -0.0973694 1.4207464 0.0450897 0.0450897 0.0973694 1.4207464 73 Cs 1.4207464 0.0973694 0.0450897 0.0450897 1.4207464 -0.0973694 0.0973694 -0.0450897 1.4207464 74 Cs 1.4207464 -0.0973694 0.0450897 -0.0450897 1.4207464 0.0973694 0.0973694 0.0450897 1.4207464 75 Cs 1.4207464 0.0973694 -0.0450897 0.0450897 1.4207464 0.0973694 -0.0973694 0.0450897 1.4207464 76 Cs 1.4207464 -0.0450897 -0.0973694 -0.0973694 1.4207464 -0.0450897 -0.0450897 -0.0973694 1.4207464 77 Cs 1.4653848 -0.3111343 -0.3111343 -0.3111343 1.4653848 0.3111343 -0.3111343 0.3111343 1.4653848 78 Cs 1.4653848 0.3111343 -0.3111343 0.3111343 1.4653848 -0.3111343 -0.3111343 -0.3111343 1.4653848 79 Cs 1.4653848 -0.3111343 0.3111343 -0.3111343 1.4653848 -0.3111343 0.3111343 -0.3111343 1.4653848 80 Cs 1.4653848 0.3111343 0.3111343 0.3111343 1.4653848 0.3111343 0.3111343 0.3111343 1.4653848 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 1252 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 820 Use submatrix version of eigh solver. (1) Block: 500 / 820 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 820 / 820 (1) 305 eigenvectors found. (1) Complementary block size: 35 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 432 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1221), data: False |-- (432, 421), data: True |-- (820, 800), data: False |-- (820, 15), data: (820, 35) @ (35, 15) |-- (320, 305), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.064 Solver_block: 200 / 400 - Time: 1.087 Solver_block: 300 / 400 - Time: 1.084 Solver_block: 400 / 400 - Time: 1.084 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.343 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 1252 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 820 Use submatrix version of eigh solver. (1) Block: 500 / 820 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 820 / 820 (1) 305 eigenvectors found. (1) Complementary block size: 35 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 432 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1221), data: False |-- (432, 421), data: True |-- (820, 800), data: False |-- (820, 15), data: (820, 35) @ (35, 15) |-- (320, 305), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:47:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:47:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_132 (213) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.656906429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656906429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.656906429999999 Atomic positions (fractional): 1 N 0.55501118675727 0.55501118675727 0.55501118675727 14.007 2 N 0.80501118675727 0.69498881324273 0.30501118675727 14.007 3 N 0.69498881324273 0.30501118675727 0.80501118675727 14.007 4 N 0.30501118675727 0.80501118675727 0.69498881324273 14.007 5 N 0.05501118675726 0.94498881324273 0.44498881324273 14.007 6 N 0.94498881324273 0.44498881324273 0.05501118675726 14.007 7 N 0.44498881324273 0.05501118675726 0.94498881324273 14.007 8 N 0.19498881324274 0.19498881324274 0.19498881324274 14.007 9 N 0.62500000000000 0.31442014219304 0.56442014219304 14.007 10 N 0.68557985780696 0.06442014219304 0.87500000000000 14.007 11 N 0.56442014219304 0.62500000000000 0.31442014219304 14.007 12 N 0.93557985780696 0.37500000000000 0.81442014219304 14.007 13 N 0.31442014219304 0.56442014219304 0.62500000000000 14.007 14 N 0.43557985780696 0.12500000000000 0.18557985780696 14.007 15 N 0.06442014219304 0.87500000000000 0.68557985780696 14.007 16 N 0.81442014219304 0.93557985780696 0.37500000000000 14.007 17 N 0.18557985780696 0.43557985780696 0.12500000000000 14.007 18 N 0.87500000000000 0.68557985780696 0.06442014219304 14.007 19 N 0.37500000000000 0.81442014219304 0.93557985780696 14.007 20 N 0.27494187486200 0.00815906349878 0.33817998196259 14.007 21 N 0.12500000000000 0.18557985780696 0.43557985780696 14.007 22 N 0.24184093650122 0.02494187486199 0.58817998196259 14.007 23 N 0.47505812513800 0.41182001803741 0.74184093650122 14.007 24 N 0.52494187486199 0.91182001803741 0.75815906349878 14.007 25 N 0.41182001803741 0.74184093650122 0.47505812513800 14.007 26 N 0.08817998196259 0.25815906349878 0.97505812513801 14.007 27 N 0.49184093650122 0.66182001803741 0.77494187486199 14.007 28 N 0.99184093650122 0.83817998196259 0.22505812513800 14.007 29 N 0.50815906349878 0.16182001803741 0.72505812513801 14.007 30 N 0.83817998196259 0.22505812513800 0.99184093650122 14.007 31 N 0.72505812513801 0.50815906349878 0.16182001803741 14.007 32 N 0.22505812513800 0.99184093650122 0.83817998196259 14.007 33 N 0.66182001803741 0.77494187486199 0.49184093650122 14.007 34 N 0.77494187486199 0.49184093650122 0.66182001803741 14.007 35 N 0.16182001803741 0.72505812513801 0.50815906349878 14.007 36 N 0.33817998196259 0.27494187486200 0.00815906349878 14.007 37 N 0.00815906349878 0.33817998196259 0.27494187486200 14.007 38 N 0.25815906349878 0.97505812513801 0.08817998196259 14.007 39 N 0.75815906349878 0.52494187486199 0.91182001803741 14.007 40 N 0.02494187486199 0.58817998196259 0.24184093650122 14.007 41 N 0.97505812513801 0.08817998196259 0.25815906349878 14.007 42 N 0.91182001803741 0.75815906349878 0.52494187486199 14.007 43 N 0.58817998196259 0.24184093650122 0.02494187486199 14.007 44 N 0.74184093650122 0.47505812513800 0.41182001803741 14.007 45 P 0.68077860172062 0.45620389218727 0.54749044361550 30.974 46 P 0.18077860172062 0.04379610781273 0.45250955638450 30.974 47 P 0.45620389218727 0.54749044361550 0.68077860172062 30.974 48 P 0.54379610781273 0.04749044361550 0.81922139827938 30.974 49 P 0.54749044361550 0.68077860172062 0.45620389218727 30.974 50 P 0.95250955638450 0.31922139827938 0.95620389218727 30.974 51 P 0.43077860172062 0.79749044361550 0.79379610781273 30.974 52 P 0.93077860172062 0.70250955638450 0.20620389218727 30.974 53 P 0.56922139827938 0.29749044361550 0.70620389218727 30.974 54 P 0.70250955638450 0.20620389218727 0.93077860172062 30.974 55 P 0.70620389218727 0.56922139827938 0.29749044361550 30.974 56 P 0.20620389218727 0.93077860172062 0.70250955638450 30.974 57 P 0.79749044361550 0.79379610781273 0.43077860172062 30.974 58 P 0.79379610781273 0.43077860172062 0.79749044361550 30.974 59 P 0.29749044361550 0.70620389218727 0.56922139827938 30.974 60 P 0.20250955638450 0.29379610781273 0.06922139827938 30.974 61 P 0.29379610781273 0.06922139827938 0.20250955638450 30.974 62 P 0.45250955638450 0.18077860172062 0.04379610781273 30.974 63 P 0.04749044361550 0.81922139827938 0.54379610781273 30.974 64 P 0.95620389218727 0.95250955638450 0.31922139827938 30.974 65 P 0.04379610781273 0.45250955638450 0.18077860172062 30.974 66 P 0.81922139827938 0.54379610781273 0.04749044361550 30.974 67 P 0.31922139827938 0.95620389218727 0.95250955638450 30.974 68 P 0.06922139827938 0.20250955638450 0.29379610781273 30.974 69 Cs 0.98085519698223 0.98085519698223 0.98085519698223 132.905 70 Cs 0.23085519698223 0.26914480301777 0.73085519698223 132.905 71 Cs 0.26914480301777 0.73085519698223 0.23085519698223 132.905 72 Cs 0.73085519698223 0.23085519698223 0.26914480301777 132.905 73 Cs 0.48085519698223 0.51914480301777 0.01914480301777 132.905 74 Cs 0.51914480301777 0.01914480301777 0.48085519698223 132.905 75 Cs 0.01914480301777 0.48085519698223 0.51914480301777 132.905 76 Cs 0.76914480301777 0.76914480301777 0.76914480301777 132.905 77 Cs 0.87500000000000 0.12500000000000 0.62500000000000 132.905 78 Cs 0.12500000000000 0.62500000000000 0.87500000000000 132.905 79 Cs 0.62500000000000 0.87500000000000 0.12500000000000 132.905 80 Cs 0.37500000000000 0.37500000000000 0.37500000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.656906429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656906429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.656906429999999 Atomic positions (fractional): 1 N 0.55501118675727 0.55501118675727 0.55501118675727 14.007 > 1 2 N 0.80501118675727 0.69498881324273 0.30501118675727 14.007 > 2 3 N 0.69498881324273 0.30501118675727 0.80501118675727 14.007 > 3 4 N 0.30501118675727 0.80501118675727 0.69498881324273 14.007 > 4 5 N 0.05501118675726 0.94498881324273 0.44498881324273 14.007 > 5 6 N 0.94498881324273 0.44498881324273 0.05501118675726 14.007 > 6 7 N 0.44498881324273 0.05501118675726 0.94498881324273 14.007 > 7 8 N 0.19498881324274 0.19498881324274 0.19498881324274 14.007 > 8 9 N 0.62500000000000 0.31442014219304 0.56442014219304 14.007 > 9 10 N 0.68557985780696 0.06442014219304 0.87500000000000 14.007 > 10 11 N 0.56442014219304 0.62500000000000 0.31442014219304 14.007 > 11 12 N 0.93557985780696 0.37500000000000 0.81442014219304 14.007 > 12 13 N 0.31442014219304 0.56442014219304 0.62500000000000 14.007 > 13 14 N 0.43557985780696 0.12500000000000 0.18557985780696 14.007 > 14 15 N 0.06442014219304 0.87500000000000 0.68557985780696 14.007 > 15 16 N 0.81442014219304 0.93557985780696 0.37500000000000 14.007 > 16 17 N 0.18557985780696 0.43557985780696 0.12500000000000 14.007 > 17 18 N 0.87500000000000 0.68557985780696 0.06442014219304 14.007 > 18 19 N 0.37500000000000 0.81442014219304 0.93557985780696 14.007 > 19 20 N 0.27494187486200 0.00815906349878 0.33817998196259 14.007 > 20 21 N 0.12500000000000 0.18557985780696 0.43557985780696 14.007 > 21 22 N 0.24184093650122 0.02494187486199 0.58817998196259 14.007 > 22 23 N 0.47505812513800 0.41182001803741 0.74184093650122 14.007 > 23 24 N 0.52494187486199 0.91182001803741 0.75815906349878 14.007 > 24 25 N 0.41182001803741 0.74184093650122 0.47505812513800 14.007 > 25 26 N 0.08817998196259 0.25815906349878 0.97505812513801 14.007 > 26 27 N 0.49184093650122 0.66182001803741 0.77494187486199 14.007 > 27 28 N 0.99184093650122 0.83817998196259 0.22505812513800 14.007 > 28 29 N 0.50815906349878 0.16182001803741 0.72505812513801 14.007 > 29 30 N 0.83817998196259 0.22505812513800 0.99184093650122 14.007 > 30 31 N 0.72505812513801 0.50815906349878 0.16182001803741 14.007 > 31 32 N 0.22505812513800 0.99184093650122 0.83817998196259 14.007 > 32 33 N 0.66182001803741 0.77494187486199 0.49184093650122 14.007 > 33 34 N 0.77494187486199 0.49184093650122 0.66182001803741 14.007 > 34 35 N 0.16182001803741 0.72505812513801 0.50815906349878 14.007 > 35 36 N 0.33817998196259 0.27494187486200 0.00815906349878 14.007 > 36 37 N 0.00815906349878 0.33817998196259 0.27494187486200 14.007 > 37 38 N 0.25815906349878 0.97505812513801 0.08817998196259 14.007 > 38 39 N 0.75815906349878 0.52494187486199 0.91182001803741 14.007 > 39 40 N 0.02494187486199 0.58817998196259 0.24184093650122 14.007 > 40 41 N 0.97505812513801 0.08817998196259 0.25815906349878 14.007 > 41 42 N 0.91182001803741 0.75815906349878 0.52494187486199 14.007 > 42 43 N 0.58817998196259 0.24184093650122 0.02494187486199 14.007 > 43 44 N 0.74184093650122 0.47505812513800 0.41182001803741 14.007 > 44 45 P 0.68077860172062 0.45620389218727 0.54749044361550 30.974 > 45 46 P 0.18077860172062 0.04379610781273 0.45250955638450 30.974 > 46 47 P 0.45620389218727 0.54749044361550 0.68077860172062 30.974 > 47 48 P 0.54379610781273 0.04749044361550 0.81922139827938 30.974 > 48 49 P 0.54749044361550 0.68077860172062 0.45620389218727 30.974 > 49 50 P 0.95250955638450 0.31922139827938 0.95620389218727 30.974 > 50 51 P 0.43077860172062 0.79749044361550 0.79379610781273 30.974 > 51 52 P 0.93077860172062 0.70250955638450 0.20620389218727 30.974 > 52 53 P 0.56922139827938 0.29749044361550 0.70620389218727 30.974 > 53 54 P 0.70250955638450 0.20620389218727 0.93077860172062 30.974 > 54 55 P 0.70620389218727 0.56922139827938 0.29749044361550 30.974 > 55 56 P 0.20620389218727 0.93077860172062 0.70250955638450 30.974 > 56 57 P 0.79749044361550 0.79379610781273 0.43077860172062 30.974 > 57 58 P 0.79379610781273 0.43077860172062 0.79749044361550 30.974 > 58 59 P 0.29749044361550 0.70620389218727 0.56922139827938 30.974 > 59 60 P 0.20250955638450 0.29379610781273 0.06922139827938 30.974 > 60 61 P 0.29379610781273 0.06922139827938 0.20250955638450 30.974 > 61 62 P 0.45250955638450 0.18077860172062 0.04379610781273 30.974 > 62 63 P 0.04749044361550 0.81922139827938 0.54379610781273 30.974 > 63 64 P 0.95620389218727 0.95250955638450 0.31922139827938 30.974 > 64 65 P 0.04379610781273 0.45250955638450 0.18077860172062 30.974 > 65 66 P 0.81922139827938 0.54379610781273 0.04749044361550 30.974 > 66 67 P 0.31922139827938 0.95620389218727 0.95250955638450 30.974 > 67 68 P 0.06922139827938 0.20250955638450 0.29379610781273 30.974 > 68 69 Cs 0.98085519698223 0.98085519698223 0.98085519698223 132.905 > 69 70 Cs 0.23085519698223 0.26914480301777 0.73085519698223 132.905 > 70 71 Cs 0.26914480301777 0.73085519698223 0.23085519698223 132.905 > 71 72 Cs 0.73085519698223 0.23085519698223 0.26914480301777 132.905 > 72 73 Cs 0.48085519698223 0.51914480301777 0.01914480301777 132.905 > 73 74 Cs 0.51914480301777 0.01914480301777 0.48085519698223 132.905 > 74 75 Cs 0.01914480301777 0.48085519698223 0.51914480301777 132.905 > 75 76 Cs 0.76914480301777 0.76914480301777 0.76914480301777 132.905 > 76 77 Cs 0.87500000000000 0.12500000000000 0.62500000000000 132.905 > 77 78 Cs 0.12500000000000 0.62500000000000 0.87500000000000 132.905 > 78 79 Cs 0.62500000000000 0.87500000000000 0.12500000000000 132.905 > 79 80 Cs 0.37500000000000 0.37500000000000 0.37500000000000 132.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7992603 0.0000000 0.0000000 0.0000000 3.7992603 0.0000000 0.0000000 0.0000000 3.7992603 -------------------------- Born effective charges -------------------------- 1 N -2.5514344 0.4654417 0.8184687 0.8184687 -2.5514344 0.4654417 0.4654417 0.8184687 -2.5514344 2 N -2.5514344 -0.8184687 0.4654417 -0.4654417 -2.5514344 -0.8184687 0.8184687 -0.4654417 -2.5514344 3 N -2.5514344 -0.8184687 -0.4654417 -0.4654417 -2.5514344 0.8184687 -0.8184687 0.4654417 -2.5514344 4 N -2.5514344 0.8184687 -0.4654417 0.4654417 -2.5514344 -0.8184687 -0.8184687 -0.4654417 -2.5514344 5 N -2.5514344 -0.4654417 -0.8184687 -0.8184687 -2.5514344 0.4654417 -0.4654417 0.8184687 -2.5514344 6 N -2.5514344 0.4654417 -0.8184687 0.8184687 -2.5514344 -0.4654417 -0.4654417 -0.8184687 -2.5514344 7 N -2.5514344 -0.4654417 0.8184687 -0.8184687 -2.5514344 -0.4654417 0.4654417 -0.8184687 -2.5514344 8 N -2.5514344 0.8184687 0.4654417 0.4654417 -2.5514344 0.8184687 0.8184687 0.4654417 -2.5514344 9 N -1.6698911 -0.3213150 0.3213150 -0.2397681 -2.4459757 0.4768570 0.2397681 0.4768570 -2.4459757 10 N -2.4459757 -0.4768570 -0.2397681 -0.4768570 -2.4459757 -0.2397681 -0.3213150 -0.3213150 -1.6698911 11 N -2.4459757 0.2397681 0.4768570 0.3213150 -1.6698911 -0.3213150 0.4768570 -0.2397681 -2.4459757 12 N -2.4459757 0.2397681 -0.4768570 0.3213150 -1.6698911 0.3213150 -0.4768570 0.2397681 -2.4459757 13 N -2.4459757 0.4768570 -0.2397681 0.4768570 -2.4459757 0.2397681 -0.3213150 0.3213150 -1.6698911 14 N -2.4459757 -0.2397681 0.4768570 -0.3213150 -1.6698911 0.3213150 0.4768570 0.2397681 -2.4459757 15 N -2.4459757 -0.2397681 -0.4768570 -0.3213150 -1.6698911 -0.3213150 -0.4768570 -0.2397681 -2.4459757 16 N -2.4459757 -0.4768570 0.2397681 -0.4768570 -2.4459757 0.2397681 0.3213150 0.3213150 -1.6698911 17 N -2.4459757 0.4768570 0.2397681 0.4768570 -2.4459757 -0.2397681 0.3213150 -0.3213150 -1.6698911 18 N -1.6698911 -0.3213150 -0.3213150 -0.2397681 -2.4459757 -0.4768570 -0.2397681 -0.4768570 -2.4459757 19 N -1.6698911 0.3213150 0.3213150 0.2397681 -2.4459757 -0.4768570 0.2397681 -0.4768570 -2.4459757 20 N -1.9667067 0.2060492 0.8369134 -0.0339898 -1.6448351 0.5799678 0.8828028 0.3919108 -3.5875085 21 N -1.6698911 0.3213150 -0.3213150 0.2397681 -2.4459757 0.4768570 -0.2397681 0.4768570 -2.4459757 22 N -1.6448351 0.0339898 -0.5799678 -0.2060492 -1.9667067 0.8369134 -0.3919108 0.8828028 -3.5875085 23 N -1.9667067 0.8369134 0.2060492 0.8828028 -3.5875085 0.3919108 -0.0339898 0.5799678 -1.6448351 24 N -1.9667067 -0.8369134 0.2060492 -0.8828028 -3.5875085 -0.3919108 -0.0339898 -0.5799678 -1.6448351 25 N -3.5875085 0.3919108 0.8828028 0.5799678 -1.6448351 -0.0339898 0.8369134 0.2060492 -1.9667067 26 N -3.5875085 0.3919108 -0.8828028 0.5799678 -1.6448351 0.0339898 -0.8369134 -0.2060492 -1.9667067 27 N -1.6448351 0.5799678 0.0339898 0.3919108 -3.5875085 -0.8828028 -0.2060492 -0.8369134 -1.9667067 28 N -1.6448351 -0.5799678 -0.0339898 -0.3919108 -3.5875085 -0.8828028 0.2060492 -0.8369134 -1.9667067 29 N -1.6448351 -0.5799678 0.0339898 -0.3919108 -3.5875085 0.8828028 -0.2060492 0.8369134 -1.9667067 30 N -3.5875085 -0.8828028 -0.3919108 -0.8369134 -1.9667067 0.2060492 -0.5799678 -0.0339898 -1.6448351 31 N -1.9667067 -0.2060492 0.8369134 0.0339898 -1.6448351 -0.5799678 0.8828028 -0.3919108 -3.5875085 32 N -1.9667067 0.2060492 -0.8369134 -0.0339898 -1.6448351 -0.5799678 -0.8828028 -0.3919108 -3.5875085 33 N -3.5875085 -0.8828028 0.3919108 -0.8369134 -1.9667067 -0.2060492 0.5799678 0.0339898 -1.6448351 34 N -1.9667067 -0.2060492 -0.8369134 0.0339898 -1.6448351 0.5799678 -0.8828028 0.3919108 -3.5875085 35 N -3.5875085 0.8828028 -0.3919108 0.8369134 -1.9667067 -0.2060492 -0.5799678 0.0339898 -1.6448351 36 N -3.5875085 0.8828028 0.3919108 0.8369134 -1.9667067 0.2060492 0.5799678 -0.0339898 -1.6448351 37 N -1.6448351 0.5799678 -0.0339898 0.3919108 -3.5875085 0.8828028 0.2060492 0.8369134 -1.9667067 38 N -1.6448351 0.0339898 0.5799678 -0.2060492 -1.9667067 -0.8369134 0.3919108 -0.8828028 -3.5875085 39 N -1.6448351 -0.0339898 -0.5799678 0.2060492 -1.9667067 -0.8369134 -0.3919108 -0.8828028 -3.5875085 40 N -1.9667067 0.8369134 -0.2060492 0.8828028 -3.5875085 -0.3919108 0.0339898 -0.5799678 -1.6448351 41 N -1.9667067 -0.8369134 -0.2060492 -0.8828028 -3.5875085 0.3919108 0.0339898 0.5799678 -1.6448351 42 N -3.5875085 -0.3919108 -0.8828028 -0.5799678 -1.6448351 -0.0339898 -0.8369134 0.2060492 -1.9667067 43 N -3.5875085 -0.3919108 0.8828028 -0.5799678 -1.6448351 0.0339898 0.8369134 -0.2060492 -1.9667067 44 N -1.6448351 -0.0339898 0.5799678 0.2060492 -1.9667067 0.8369134 0.3919108 0.8828028 -3.5875085 45 P 3.2392963 0.1058754 0.0434271 -0.2825667 3.1488545 -0.9989571 0.2470794 -0.7647996 4.4898164 46 P 3.2392963 -0.1058754 -0.0434271 0.2825667 3.1488545 -0.9989571 -0.2470794 -0.7647996 4.4898164 47 P 3.1488545 -0.9989571 -0.2825667 -0.7647996 4.4898164 0.2470794 0.1058754 0.0434271 3.2392963 48 P 3.1488545 0.9989571 -0.2825667 0.7647996 4.4898164 -0.2470794 0.1058754 -0.0434271 3.2392963 49 P 4.4898164 0.2470794 -0.7647996 0.0434271 3.2392963 0.1058754 -0.9989571 -0.2825667 3.1488545 50 P 4.4898164 0.2470794 0.7647996 0.0434271 3.2392963 -0.1058754 0.9989571 0.2825667 3.1488545 51 P 3.2392963 0.0434271 -0.1058754 0.2470794 4.4898164 0.7647996 0.2825667 0.9989571 3.1488545 52 P 3.2392963 -0.0434271 0.1058754 -0.2470794 4.4898164 0.7647996 -0.2825667 0.9989571 3.1488545 53 P 3.2392963 -0.0434271 -0.1058754 -0.2470794 4.4898164 -0.7647996 0.2825667 -0.9989571 3.1488545 54 P 4.4898164 0.7647996 -0.2470794 0.9989571 3.1488545 -0.2825667 -0.0434271 0.1058754 3.2392963 55 P 3.1488545 0.2825667 -0.9989571 -0.1058754 3.2392963 -0.0434271 -0.7647996 -0.2470794 4.4898164 56 P 3.1488545 -0.2825667 0.9989571 0.1058754 3.2392963 -0.0434271 0.7647996 -0.2470794 4.4898164 57 P 4.4898164 0.7647996 0.2470794 0.9989571 3.1488545 0.2825667 0.0434271 -0.1058754 3.2392963 58 P 3.1488545 0.2825667 0.9989571 -0.1058754 3.2392963 0.0434271 0.7647996 0.2470794 4.4898164 59 P 4.4898164 -0.7647996 -0.2470794 -0.9989571 3.1488545 0.2825667 -0.0434271 -0.1058754 3.2392963 60 P 4.4898164 -0.7647996 0.2470794 -0.9989571 3.1488545 -0.2825667 0.0434271 0.1058754 3.2392963 61 P 3.1488545 -0.2825667 -0.9989571 0.1058754 3.2392963 0.0434271 -0.7647996 0.2470794 4.4898164 62 P 4.4898164 -0.2470794 -0.7647996 -0.0434271 3.2392963 -0.1058754 -0.9989571 0.2825667 3.1488545 63 P 4.4898164 -0.2470794 0.7647996 -0.0434271 3.2392963 0.1058754 0.9989571 -0.2825667 3.1488545 64 P 3.1488545 0.9989571 0.2825667 0.7647996 4.4898164 0.2470794 -0.1058754 0.0434271 3.2392963 65 P 3.1488545 -0.9989571 0.2825667 -0.7647996 4.4898164 -0.2470794 -0.1058754 -0.0434271 3.2392963 66 P 3.2392963 0.1058754 -0.0434271 -0.2825667 3.1488545 0.9989571 -0.2470794 0.7647996 4.4898164 67 P 3.2392963 -0.1058754 0.0434271 0.2825667 3.1488545 0.9989571 0.2470794 0.7647996 4.4898164 68 P 3.2392963 0.0434271 0.1058754 0.2470794 4.4898164 -0.7647996 -0.2825667 -0.9989571 3.1488545 69 Cs 1.4207464 -0.0973694 -0.0450897 -0.0450897 1.4207464 -0.0973694 -0.0973694 -0.0450897 1.4207464 70 Cs 1.4207464 0.0450897 -0.0973694 0.0973694 1.4207464 0.0450897 -0.0450897 0.0973694 1.4207464 71 Cs 1.4207464 0.0450897 0.0973694 0.0973694 1.4207464 -0.0450897 0.0450897 -0.0973694 1.4207464 72 Cs 1.4207464 -0.0450897 0.0973694 -0.0973694 1.4207464 0.0450897 0.0450897 0.0973694 1.4207464 73 Cs 1.4207464 0.0973694 0.0450897 0.0450897 1.4207464 -0.0973694 0.0973694 -0.0450897 1.4207464 74 Cs 1.4207464 -0.0973694 0.0450897 -0.0450897 1.4207464 0.0973694 0.0973694 0.0450897 1.4207464 75 Cs 1.4207464 0.0973694 -0.0450897 0.0450897 1.4207464 0.0973694 -0.0973694 0.0450897 1.4207464 76 Cs 1.4207464 -0.0450897 -0.0973694 -0.0973694 1.4207464 -0.0450897 -0.0450897 -0.0973694 1.4207464 77 Cs 1.4653848 -0.3111343 -0.3111343 -0.3111343 1.4653848 0.3111343 -0.3111343 0.3111343 1.4653848 78 Cs 1.4653848 0.3111343 -0.3111343 0.3111343 1.4653848 -0.3111343 -0.3111343 -0.3111343 1.4653848 79 Cs 1.4653848 -0.3111343 0.3111343 -0.3111343 1.4653848 -0.3111343 0.3111343 -0.3111343 1.4653848 80 Cs 1.4653848 0.3111343 0.3111343 0.3111343 1.4653848 0.3111343 0.3111343 0.3111343 1.4653848 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 20, 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[ 45, 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[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:48:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:48:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_132 (213) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.656906429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656906429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.656906429999999 Atomic positions (fractional): 1 N 0.55501118675727 0.55501118675727 0.55501118675727 14.007 2 N 0.80501118675727 0.69498881324273 0.30501118675727 14.007 3 N 0.69498881324273 0.30501118675727 0.80501118675727 14.007 4 N 0.30501118675727 0.80501118675727 0.69498881324273 14.007 5 N 0.05501118675726 0.94498881324273 0.44498881324273 14.007 6 N 0.94498881324273 0.44498881324273 0.05501118675726 14.007 7 N 0.44498881324273 0.05501118675726 0.94498881324273 14.007 8 N 0.19498881324274 0.19498881324274 0.19498881324274 14.007 9 N 0.62500000000000 0.31442014219304 0.56442014219304 14.007 10 N 0.68557985780696 0.06442014219304 0.87500000000000 14.007 11 N 0.56442014219304 0.62500000000000 0.31442014219304 14.007 12 N 0.93557985780696 0.37500000000000 0.81442014219304 14.007 13 N 0.31442014219304 0.56442014219304 0.62500000000000 14.007 14 N 0.43557985780696 0.12500000000000 0.18557985780696 14.007 15 N 0.06442014219304 0.87500000000000 0.68557985780696 14.007 16 N 0.81442014219304 0.93557985780696 0.37500000000000 14.007 17 N 0.18557985780696 0.43557985780696 0.12500000000000 14.007 18 N 0.87500000000000 0.68557985780696 0.06442014219304 14.007 19 N 0.37500000000000 0.81442014219304 0.93557985780696 14.007 20 N 0.27494187486200 0.00815906349878 0.33817998196259 14.007 21 N 0.12500000000000 0.18557985780696 0.43557985780696 14.007 22 N 0.24184093650122 0.02494187486199 0.58817998196259 14.007 23 N 0.47505812513800 0.41182001803741 0.74184093650122 14.007 24 N 0.52494187486199 0.91182001803741 0.75815906349878 14.007 25 N 0.41182001803741 0.74184093650122 0.47505812513800 14.007 26 N 0.08817998196259 0.25815906349878 0.97505812513801 14.007 27 N 0.49184093650122 0.66182001803741 0.77494187486199 14.007 28 N 0.99184093650122 0.83817998196259 0.22505812513800 14.007 29 N 0.50815906349878 0.16182001803741 0.72505812513801 14.007 30 N 0.83817998196259 0.22505812513800 0.99184093650122 14.007 31 N 0.72505812513801 0.50815906349878 0.16182001803741 14.007 32 N 0.22505812513800 0.99184093650122 0.83817998196259 14.007 33 N 0.66182001803741 0.77494187486199 0.49184093650122 14.007 34 N 0.77494187486199 0.49184093650122 0.66182001803741 14.007 35 N 0.16182001803741 0.72505812513801 0.50815906349878 14.007 36 N 0.33817998196259 0.27494187486200 0.00815906349878 14.007 37 N 0.00815906349878 0.33817998196259 0.27494187486200 14.007 38 N 0.25815906349878 0.97505812513801 0.08817998196259 14.007 39 N 0.75815906349878 0.52494187486199 0.91182001803741 14.007 40 N 0.02494187486199 0.58817998196259 0.24184093650122 14.007 41 N 0.97505812513801 0.08817998196259 0.25815906349878 14.007 42 N 0.91182001803741 0.75815906349878 0.52494187486199 14.007 43 N 0.58817998196259 0.24184093650122 0.02494187486199 14.007 44 N 0.74184093650122 0.47505812513800 0.41182001803741 14.007 45 P 0.68077860172062 0.45620389218727 0.54749044361550 30.974 46 P 0.18077860172062 0.04379610781273 0.45250955638450 30.974 47 P 0.45620389218727 0.54749044361550 0.68077860172062 30.974 48 P 0.54379610781273 0.04749044361550 0.81922139827938 30.974 49 P 0.54749044361550 0.68077860172062 0.45620389218727 30.974 50 P 0.95250955638450 0.31922139827938 0.95620389218727 30.974 51 P 0.43077860172062 0.79749044361550 0.79379610781273 30.974 52 P 0.93077860172062 0.70250955638450 0.20620389218727 30.974 53 P 0.56922139827938 0.29749044361550 0.70620389218727 30.974 54 P 0.70250955638450 0.20620389218727 0.93077860172062 30.974 55 P 0.70620389218727 0.56922139827938 0.29749044361550 30.974 56 P 0.20620389218727 0.93077860172062 0.70250955638450 30.974 57 P 0.79749044361550 0.79379610781273 0.43077860172062 30.974 58 P 0.79379610781273 0.43077860172062 0.79749044361550 30.974 59 P 0.29749044361550 0.70620389218727 0.56922139827938 30.974 60 P 0.20250955638450 0.29379610781273 0.06922139827938 30.974 61 P 0.29379610781273 0.06922139827938 0.20250955638450 30.974 62 P 0.45250955638450 0.18077860172062 0.04379610781273 30.974 63 P 0.04749044361550 0.81922139827938 0.54379610781273 30.974 64 P 0.95620389218727 0.95250955638450 0.31922139827938 30.974 65 P 0.04379610781273 0.45250955638450 0.18077860172062 30.974 66 P 0.81922139827938 0.54379610781273 0.04749044361550 30.974 67 P 0.31922139827938 0.95620389218727 0.95250955638450 30.974 68 P 0.06922139827938 0.20250955638450 0.29379610781273 30.974 69 Cs 0.98085519698223 0.98085519698223 0.98085519698223 132.905 70 Cs 0.23085519698223 0.26914480301777 0.73085519698223 132.905 71 Cs 0.26914480301777 0.73085519698223 0.23085519698223 132.905 72 Cs 0.73085519698223 0.23085519698223 0.26914480301777 132.905 73 Cs 0.48085519698223 0.51914480301777 0.01914480301777 132.905 74 Cs 0.51914480301777 0.01914480301777 0.48085519698223 132.905 75 Cs 0.01914480301777 0.48085519698223 0.51914480301777 132.905 76 Cs 0.76914480301777 0.76914480301777 0.76914480301777 132.905 77 Cs 0.87500000000000 0.12500000000000 0.62500000000000 132.905 78 Cs 0.12500000000000 0.62500000000000 0.87500000000000 132.905 79 Cs 0.62500000000000 0.87500000000000 0.12500000000000 132.905 80 Cs 0.37500000000000 0.37500000000000 0.37500000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.656906429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656906429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.656906429999999 Atomic positions (fractional): 1 N 0.55501118675727 0.55501118675727 0.55501118675727 14.007 > 1 2 N 0.80501118675727 0.69498881324273 0.30501118675727 14.007 > 2 3 N 0.69498881324273 0.30501118675727 0.80501118675727 14.007 > 3 4 N 0.30501118675727 0.80501118675727 0.69498881324273 14.007 > 4 5 N 0.05501118675726 0.94498881324273 0.44498881324273 14.007 > 5 6 N 0.94498881324273 0.44498881324273 0.05501118675726 14.007 > 6 7 N 0.44498881324273 0.05501118675726 0.94498881324273 14.007 > 7 8 N 0.19498881324274 0.19498881324274 0.19498881324274 14.007 > 8 9 N 0.62500000000000 0.31442014219304 0.56442014219304 14.007 > 9 10 N 0.68557985780696 0.06442014219304 0.87500000000000 14.007 > 10 11 N 0.56442014219304 0.62500000000000 0.31442014219304 14.007 > 11 12 N 0.93557985780696 0.37500000000000 0.81442014219304 14.007 > 12 13 N 0.31442014219304 0.56442014219304 0.62500000000000 14.007 > 13 14 N 0.43557985780696 0.12500000000000 0.18557985780696 14.007 > 14 15 N 0.06442014219304 0.87500000000000 0.68557985780696 14.007 > 15 16 N 0.81442014219304 0.93557985780696 0.37500000000000 14.007 > 16 17 N 0.18557985780696 0.43557985780696 0.12500000000000 14.007 > 17 18 N 0.87500000000000 0.68557985780696 0.06442014219304 14.007 > 18 19 N 0.37500000000000 0.81442014219304 0.93557985780696 14.007 > 19 20 N 0.27494187486200 0.00815906349878 0.33817998196259 14.007 > 20 21 N 0.12500000000000 0.18557985780696 0.43557985780696 14.007 > 21 22 N 0.24184093650122 0.02494187486199 0.58817998196259 14.007 > 22 23 N 0.47505812513800 0.41182001803741 0.74184093650122 14.007 > 23 24 N 0.52494187486199 0.91182001803741 0.75815906349878 14.007 > 24 25 N 0.41182001803741 0.74184093650122 0.47505812513800 14.007 > 25 26 N 0.08817998196259 0.25815906349878 0.97505812513801 14.007 > 26 27 N 0.49184093650122 0.66182001803741 0.77494187486199 14.007 > 27 28 N 0.99184093650122 0.83817998196259 0.22505812513800 14.007 > 28 29 N 0.50815906349878 0.16182001803741 0.72505812513801 14.007 > 29 30 N 0.83817998196259 0.22505812513800 0.99184093650122 14.007 > 30 31 N 0.72505812513801 0.50815906349878 0.16182001803741 14.007 > 31 32 N 0.22505812513800 0.99184093650122 0.83817998196259 14.007 > 32 33 N 0.66182001803741 0.77494187486199 0.49184093650122 14.007 > 33 34 N 0.77494187486199 0.49184093650122 0.66182001803741 14.007 > 34 35 N 0.16182001803741 0.72505812513801 0.50815906349878 14.007 > 35 36 N 0.33817998196259 0.27494187486200 0.00815906349878 14.007 > 36 37 N 0.00815906349878 0.33817998196259 0.27494187486200 14.007 > 37 38 N 0.25815906349878 0.97505812513801 0.08817998196259 14.007 > 38 39 N 0.75815906349878 0.52494187486199 0.91182001803741 14.007 > 39 40 N 0.02494187486199 0.58817998196259 0.24184093650122 14.007 > 40 41 N 0.97505812513801 0.08817998196259 0.25815906349878 14.007 > 41 42 N 0.91182001803741 0.75815906349878 0.52494187486199 14.007 > 42 43 N 0.58817998196259 0.24184093650122 0.02494187486199 14.007 > 43 44 N 0.74184093650122 0.47505812513800 0.41182001803741 14.007 > 44 45 P 0.68077860172062 0.45620389218727 0.54749044361550 30.974 > 45 46 P 0.18077860172062 0.04379610781273 0.45250955638450 30.974 > 46 47 P 0.45620389218727 0.54749044361550 0.68077860172062 30.974 > 47 48 P 0.54379610781273 0.04749044361550 0.81922139827938 30.974 > 48 49 P 0.54749044361550 0.68077860172062 0.45620389218727 30.974 > 49 50 P 0.95250955638450 0.31922139827938 0.95620389218727 30.974 > 50 51 P 0.43077860172062 0.79749044361550 0.79379610781273 30.974 > 51 52 P 0.93077860172062 0.70250955638450 0.20620389218727 30.974 > 52 53 P 0.56922139827938 0.29749044361550 0.70620389218727 30.974 > 53 54 P 0.70250955638450 0.20620389218727 0.93077860172062 30.974 > 54 55 P 0.70620389218727 0.56922139827938 0.29749044361550 30.974 > 55 56 P 0.20620389218727 0.93077860172062 0.70250955638450 30.974 > 56 57 P 0.79749044361550 0.79379610781273 0.43077860172062 30.974 > 57 58 P 0.79379610781273 0.43077860172062 0.79749044361550 30.974 > 58 59 P 0.29749044361550 0.70620389218727 0.56922139827938 30.974 > 59 60 P 0.20250955638450 0.29379610781273 0.06922139827938 30.974 > 60 61 P 0.29379610781273 0.06922139827938 0.20250955638450 30.974 > 61 62 P 0.45250955638450 0.18077860172062 0.04379610781273 30.974 > 62 63 P 0.04749044361550 0.81922139827938 0.54379610781273 30.974 > 63 64 P 0.95620389218727 0.95250955638450 0.31922139827938 30.974 > 64 65 P 0.04379610781273 0.45250955638450 0.18077860172062 30.974 > 65 66 P 0.81922139827938 0.54379610781273 0.04749044361550 30.974 > 66 67 P 0.31922139827938 0.95620389218727 0.95250955638450 30.974 > 67 68 P 0.06922139827938 0.20250955638450 0.29379610781273 30.974 > 68 69 Cs 0.98085519698223 0.98085519698223 0.98085519698223 132.905 > 69 70 Cs 0.23085519698223 0.26914480301777 0.73085519698223 132.905 > 70 71 Cs 0.26914480301777 0.73085519698223 0.23085519698223 132.905 > 71 72 Cs 0.73085519698223 0.23085519698223 0.26914480301777 132.905 > 72 73 Cs 0.48085519698223 0.51914480301777 0.01914480301777 132.905 > 73 74 Cs 0.51914480301777 0.01914480301777 0.48085519698223 132.905 > 74 75 Cs 0.01914480301777 0.48085519698223 0.51914480301777 132.905 > 75 76 Cs 0.76914480301777 0.76914480301777 0.76914480301777 132.905 > 76 77 Cs 0.87500000000000 0.12500000000000 0.62500000000000 132.905 > 77 78 Cs 0.12500000000000 0.62500000000000 0.87500000000000 132.905 > 78 79 Cs 0.62500000000000 0.87500000000000 0.12500000000000 132.905 > 79 80 Cs 0.37500000000000 0.37500000000000 0.37500000000000 132.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7992603 0.0000000 0.0000000 0.0000000 3.7992603 0.0000000 0.0000000 0.0000000 3.7992603 -------------------------- Born effective charges -------------------------- 1 N -2.5514344 0.4654417 0.8184687 0.8184687 -2.5514344 0.4654417 0.4654417 0.8184687 -2.5514344 2 N -2.5514344 -0.8184687 0.4654417 -0.4654417 -2.5514344 -0.8184687 0.8184687 -0.4654417 -2.5514344 3 N -2.5514344 -0.8184687 -0.4654417 -0.4654417 -2.5514344 0.8184687 -0.8184687 0.4654417 -2.5514344 4 N -2.5514344 0.8184687 -0.4654417 0.4654417 -2.5514344 -0.8184687 -0.8184687 -0.4654417 -2.5514344 5 N -2.5514344 -0.4654417 -0.8184687 -0.8184687 -2.5514344 0.4654417 -0.4654417 0.8184687 -2.5514344 6 N -2.5514344 0.4654417 -0.8184687 0.8184687 -2.5514344 -0.4654417 -0.4654417 -0.8184687 -2.5514344 7 N -2.5514344 -0.4654417 0.8184687 -0.8184687 -2.5514344 -0.4654417 0.4654417 -0.8184687 -2.5514344 8 N -2.5514344 0.8184687 0.4654417 0.4654417 -2.5514344 0.8184687 0.8184687 0.4654417 -2.5514344 9 N -1.6698911 -0.3213150 0.3213150 -0.2397681 -2.4459757 0.4768570 0.2397681 0.4768570 -2.4459757 10 N -2.4459757 -0.4768570 -0.2397681 -0.4768570 -2.4459757 -0.2397681 -0.3213150 -0.3213150 -1.6698911 11 N -2.4459757 0.2397681 0.4768570 0.3213150 -1.6698911 -0.3213150 0.4768570 -0.2397681 -2.4459757 12 N -2.4459757 0.2397681 -0.4768570 0.3213150 -1.6698911 0.3213150 -0.4768570 0.2397681 -2.4459757 13 N -2.4459757 0.4768570 -0.2397681 0.4768570 -2.4459757 0.2397681 -0.3213150 0.3213150 -1.6698911 14 N -2.4459757 -0.2397681 0.4768570 -0.3213150 -1.6698911 0.3213150 0.4768570 0.2397681 -2.4459757 15 N -2.4459757 -0.2397681 -0.4768570 -0.3213150 -1.6698911 -0.3213150 -0.4768570 -0.2397681 -2.4459757 16 N -2.4459757 -0.4768570 0.2397681 -0.4768570 -2.4459757 0.2397681 0.3213150 0.3213150 -1.6698911 17 N -2.4459757 0.4768570 0.2397681 0.4768570 -2.4459757 -0.2397681 0.3213150 -0.3213150 -1.6698911 18 N -1.6698911 -0.3213150 -0.3213150 -0.2397681 -2.4459757 -0.4768570 -0.2397681 -0.4768570 -2.4459757 19 N -1.6698911 0.3213150 0.3213150 0.2397681 -2.4459757 -0.4768570 0.2397681 -0.4768570 -2.4459757 20 N -1.9667067 0.2060492 0.8369134 -0.0339898 -1.6448351 0.5799678 0.8828028 0.3919108 -3.5875085 21 N -1.6698911 0.3213150 -0.3213150 0.2397681 -2.4459757 0.4768570 -0.2397681 0.4768570 -2.4459757 22 N -1.6448351 0.0339898 -0.5799678 -0.2060492 -1.9667067 0.8369134 -0.3919108 0.8828028 -3.5875085 23 N -1.9667067 0.8369134 0.2060492 0.8828028 -3.5875085 0.3919108 -0.0339898 0.5799678 -1.6448351 24 N -1.9667067 -0.8369134 0.2060492 -0.8828028 -3.5875085 -0.3919108 -0.0339898 -0.5799678 -1.6448351 25 N -3.5875085 0.3919108 0.8828028 0.5799678 -1.6448351 -0.0339898 0.8369134 0.2060492 -1.9667067 26 N -3.5875085 0.3919108 -0.8828028 0.5799678 -1.6448351 0.0339898 -0.8369134 -0.2060492 -1.9667067 27 N -1.6448351 0.5799678 0.0339898 0.3919108 -3.5875085 -0.8828028 -0.2060492 -0.8369134 -1.9667067 28 N -1.6448351 -0.5799678 -0.0339898 -0.3919108 -3.5875085 -0.8828028 0.2060492 -0.8369134 -1.9667067 29 N -1.6448351 -0.5799678 0.0339898 -0.3919108 -3.5875085 0.8828028 -0.2060492 0.8369134 -1.9667067 30 N -3.5875085 -0.8828028 -0.3919108 -0.8369134 -1.9667067 0.2060492 -0.5799678 -0.0339898 -1.6448351 31 N -1.9667067 -0.2060492 0.8369134 0.0339898 -1.6448351 -0.5799678 0.8828028 -0.3919108 -3.5875085 32 N -1.9667067 0.2060492 -0.8369134 -0.0339898 -1.6448351 -0.5799678 -0.8828028 -0.3919108 -3.5875085 33 N -3.5875085 -0.8828028 0.3919108 -0.8369134 -1.9667067 -0.2060492 0.5799678 0.0339898 -1.6448351 34 N -1.9667067 -0.2060492 -0.8369134 0.0339898 -1.6448351 0.5799678 -0.8828028 0.3919108 -3.5875085 35 N -3.5875085 0.8828028 -0.3919108 0.8369134 -1.9667067 -0.2060492 -0.5799678 0.0339898 -1.6448351 36 N -3.5875085 0.8828028 0.3919108 0.8369134 -1.9667067 0.2060492 0.5799678 -0.0339898 -1.6448351 37 N -1.6448351 0.5799678 -0.0339898 0.3919108 -3.5875085 0.8828028 0.2060492 0.8369134 -1.9667067 38 N -1.6448351 0.0339898 0.5799678 -0.2060492 -1.9667067 -0.8369134 0.3919108 -0.8828028 -3.5875085 39 N -1.6448351 -0.0339898 -0.5799678 0.2060492 -1.9667067 -0.8369134 -0.3919108 -0.8828028 -3.5875085 40 N -1.9667067 0.8369134 -0.2060492 0.8828028 -3.5875085 -0.3919108 0.0339898 -0.5799678 -1.6448351 41 N -1.9667067 -0.8369134 -0.2060492 -0.8828028 -3.5875085 0.3919108 0.0339898 0.5799678 -1.6448351 42 N -3.5875085 -0.3919108 -0.8828028 -0.5799678 -1.6448351 -0.0339898 -0.8369134 0.2060492 -1.9667067 43 N -3.5875085 -0.3919108 0.8828028 -0.5799678 -1.6448351 0.0339898 0.8369134 -0.2060492 -1.9667067 44 N -1.6448351 -0.0339898 0.5799678 0.2060492 -1.9667067 0.8369134 0.3919108 0.8828028 -3.5875085 45 P 3.2392963 0.1058754 0.0434271 -0.2825667 3.1488545 -0.9989571 0.2470794 -0.7647996 4.4898164 46 P 3.2392963 -0.1058754 -0.0434271 0.2825667 3.1488545 -0.9989571 -0.2470794 -0.7647996 4.4898164 47 P 3.1488545 -0.9989571 -0.2825667 -0.7647996 4.4898164 0.2470794 0.1058754 0.0434271 3.2392963 48 P 3.1488545 0.9989571 -0.2825667 0.7647996 4.4898164 -0.2470794 0.1058754 -0.0434271 3.2392963 49 P 4.4898164 0.2470794 -0.7647996 0.0434271 3.2392963 0.1058754 -0.9989571 -0.2825667 3.1488545 50 P 4.4898164 0.2470794 0.7647996 0.0434271 3.2392963 -0.1058754 0.9989571 0.2825667 3.1488545 51 P 3.2392963 0.0434271 -0.1058754 0.2470794 4.4898164 0.7647996 0.2825667 0.9989571 3.1488545 52 P 3.2392963 -0.0434271 0.1058754 -0.2470794 4.4898164 0.7647996 -0.2825667 0.9989571 3.1488545 53 P 3.2392963 -0.0434271 -0.1058754 -0.2470794 4.4898164 -0.7647996 0.2825667 -0.9989571 3.1488545 54 P 4.4898164 0.7647996 -0.2470794 0.9989571 3.1488545 -0.2825667 -0.0434271 0.1058754 3.2392963 55 P 3.1488545 0.2825667 -0.9989571 -0.1058754 3.2392963 -0.0434271 -0.7647996 -0.2470794 4.4898164 56 P 3.1488545 -0.2825667 0.9989571 0.1058754 3.2392963 -0.0434271 0.7647996 -0.2470794 4.4898164 57 P 4.4898164 0.7647996 0.2470794 0.9989571 3.1488545 0.2825667 0.0434271 -0.1058754 3.2392963 58 P 3.1488545 0.2825667 0.9989571 -0.1058754 3.2392963 0.0434271 0.7647996 0.2470794 4.4898164 59 P 4.4898164 -0.7647996 -0.2470794 -0.9989571 3.1488545 0.2825667 -0.0434271 -0.1058754 3.2392963 60 P 4.4898164 -0.7647996 0.2470794 -0.9989571 3.1488545 -0.2825667 0.0434271 0.1058754 3.2392963 61 P 3.1488545 -0.2825667 -0.9989571 0.1058754 3.2392963 0.0434271 -0.7647996 0.2470794 4.4898164 62 P 4.4898164 -0.2470794 -0.7647996 -0.0434271 3.2392963 -0.1058754 -0.9989571 0.2825667 3.1488545 63 P 4.4898164 -0.2470794 0.7647996 -0.0434271 3.2392963 0.1058754 0.9989571 -0.2825667 3.1488545 64 P 3.1488545 0.9989571 0.2825667 0.7647996 4.4898164 0.2470794 -0.1058754 0.0434271 3.2392963 65 P 3.1488545 -0.9989571 0.2825667 -0.7647996 4.4898164 -0.2470794 -0.1058754 -0.0434271 3.2392963 66 P 3.2392963 0.1058754 -0.0434271 -0.2825667 3.1488545 0.9989571 -0.2470794 0.7647996 4.4898164 67 P 3.2392963 -0.1058754 0.0434271 0.2825667 3.1488545 0.9989571 0.2470794 0.7647996 4.4898164 68 P 3.2392963 0.0434271 0.1058754 0.2470794 4.4898164 -0.7647996 -0.2825667 -0.9989571 3.1488545 69 Cs 1.4207464 -0.0973694 -0.0450897 -0.0450897 1.4207464 -0.0973694 -0.0973694 -0.0450897 1.4207464 70 Cs 1.4207464 0.0450897 -0.0973694 0.0973694 1.4207464 0.0450897 -0.0450897 0.0973694 1.4207464 71 Cs 1.4207464 0.0450897 0.0973694 0.0973694 1.4207464 -0.0450897 0.0450897 -0.0973694 1.4207464 72 Cs 1.4207464 -0.0450897 0.0973694 -0.0973694 1.4207464 0.0450897 0.0450897 0.0973694 1.4207464 73 Cs 1.4207464 0.0973694 0.0450897 0.0450897 1.4207464 -0.0973694 0.0973694 -0.0450897 1.4207464 74 Cs 1.4207464 -0.0973694 0.0450897 -0.0450897 1.4207464 0.0973694 0.0973694 0.0450897 1.4207464 75 Cs 1.4207464 0.0973694 -0.0450897 0.0450897 1.4207464 0.0973694 -0.0973694 0.0450897 1.4207464 76 Cs 1.4207464 -0.0450897 -0.0973694 -0.0973694 1.4207464 -0.0450897 -0.0450897 -0.0973694 1.4207464 77 Cs 1.4653848 -0.3111343 -0.3111343 -0.3111343 1.4653848 0.3111343 -0.3111343 0.3111343 1.4653848 78 Cs 1.4653848 0.3111343 -0.3111343 0.3111343 1.4653848 -0.3111343 -0.3111343 -0.3111343 1.4653848 79 Cs 1.4653848 -0.3111343 0.3111343 -0.3111343 1.4653848 -0.3111343 0.3111343 -0.3111343 1.4653848 80 Cs 1.4653848 0.3111343 0.3111343 0.3111343 1.4653848 0.3111343 0.3111343 0.3111343 1.4653848 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 305, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 -0.000 -0.000) 0.000 1.113 ( 0.000 -0.000 0.000) 0.000 1.156 ( 0.000 0.000 -0.000) 0.000 1.156 ( 0.000 0.000 -0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.254 ( -0.000 0.000 -0.000) 0.000 1.254 ( -0.000 0.000 -0.000) 0.000 1.478 ( 0.000 -0.000 -0.000) 0.000 1.684 ( 0.000 -0.000 -0.000) 0.000 1.684 ( 0.000 0.000 -0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 -0.000 0.000) 0.000 1.841 ( 0.000 -0.000 0.000) 0.000 1.841 ( 0.000 -0.000 -0.000) 0.000 1.841 ( -0.000 0.000 -0.000) 0.000 1.995 ( 0.000 -0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.187 ( -0.000 0.000 -0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( -0.000 0.000 0.000) 0.000 2.189 ( 0.000 -0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 -0.000 0.000) 0.000 2.285 ( 0.000 0.000 -0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 -0.000 0.000) 0.000 2.293 ( 0.000 -0.000 0.000) 0.000 2.361 ( 0.000 -0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.413 ( -0.000 -0.000 0.000) 0.000 2.413 ( 0.000 -0.000 0.000) 0.000 2.413 ( 0.000 -0.000 0.000) 0.000 2.975 ( 0.000 0.000 -0.000) 0.000 2.975 ( 0.000 0.000 -0.000) 0.000 2.975 ( 0.000 -0.000 -0.000) 0.000 3.380 ( 0.000 -0.000 0.000) 0.000 4.114 ( 0.000 0.000 -0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 -0.000) 0.000 4.927 ( -0.000 0.000 -0.000) 0.000 4.927 ( 0.000 -0.000 0.000) 0.000 5.518 ( 0.000 0.000 0.000) 0.000 5.518 ( 0.000 -0.000 -0.000) 0.000 5.518 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.272 ( -0.000 0.000 0.000) 0.000 6.297 ( -0.000 0.000 0.000) 0.000 6.297 ( 0.000 -0.000 -0.000) 0.000 6.297 ( -0.000 0.000 0.000) 0.000 6.638 ( -0.000 -0.000 0.000) 0.000 6.638 ( -0.000 -0.000 -0.000) 0.000 6.638 ( 0.000 0.000 -0.000) 0.000 6.754 ( 0.000 -0.000 0.000) 0.000 6.754 ( 0.000 -0.000 0.000) 0.000 7.633 ( 0.000 0.000 0.000) 0.000 7.633 ( -0.000 0.000 0.000) 0.000 7.633 ( -0.000 0.000 0.000) 0.000 7.754 ( -0.000 0.000 0.000) 0.000 7.754 ( 0.000 0.000 0.000) 0.000 7.754 ( -0.000 0.000 -0.000) 0.000 7.808 ( 0.000 -0.000 0.000) 0.000 8.663 ( 0.000 -0.000 -0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.789 ( 0.000 0.000 -0.000) 0.000 9.101 ( -0.000 0.000 0.000) 0.000 9.101 ( 0.000 -0.000 0.000) 0.000 9.101 ( 0.000 0.000 0.000) 0.000 9.645 ( 0.000 0.000 0.000) 0.000 9.645 ( 0.000 0.000 -0.000) 0.000 9.645 ( -0.000 0.000 -0.000) 0.000 9.832 ( -0.000 0.000 0.000) 0.000 9.832 ( 0.000 -0.000 -0.000) 0.000 10.033 ( 0.000 0.000 0.000) 0.000 10.033 ( 0.000 0.000 0.000) 0.000 10.033 ( -0.000 0.000 0.000) 0.000 10.349 ( 0.000 0.000 0.000) 0.000 10.349 ( 0.000 -0.000 0.000) 0.000 10.349 ( 0.000 0.000 -0.000) 0.000 10.480 ( 0.000 0.000 0.000) 0.000 10.480 ( 0.000 -0.000 0.000) 0.000 10.480 ( 0.000 0.000 -0.000) 0.000 10.607 ( -0.000 0.000 0.000) 0.000 10.607 ( -0.000 0.000 0.000) 0.000 10.607 ( -0.000 0.000 -0.000) 0.000 10.659 ( 0.000 0.000 0.000) 0.000 10.659 ( -0.000 -0.000 -0.000) 0.000 10.659 ( 0.000 0.000 0.000) 0.000 10.801 ( 0.000 0.000 -0.000) 0.000 11.508 ( -0.000 -0.000 0.000) 0.000 11.508 ( -0.000 0.000 -0.000) 0.000 11.508 ( -0.000 0.000 0.000) 0.000 11.621 ( 0.000 -0.000 0.000) 0.000 11.621 ( 0.000 -0.000 -0.000) 0.000 11.621 ( -0.000 0.000 -0.000) 0.000 11.839 ( -0.000 0.000 -0.000) 0.000 11.839 ( 0.000 -0.000 0.000) 0.000 12.047 ( 0.000 0.000 0.000) 0.000 12.363 ( -0.000 0.000 -0.000) 0.000 12.363 ( -0.000 0.000 -0.000) 0.000 12.363 ( 0.000 0.000 0.000) 0.000 12.829 ( -0.000 0.000 0.000) 0.000 12.829 ( 0.000 0.000 -0.000) 0.000 12.829 ( -0.000 0.000 0.000) 0.000 12.874 ( 0.000 -0.000 -0.000) 0.000 12.874 ( 0.000 -0.000 0.000) 0.000 12.874 ( -0.000 0.000 0.000) 0.000 13.174 ( 0.000 0.000 -0.000) 0.000 13.174 ( -0.000 -0.000 0.000) 0.000 13.174 ( 0.000 -0.000 -0.000) 0.000 13.335 ( 0.000 0.000 -0.000) 0.000 13.335 ( -0.000 0.000 -0.000) 0.000 13.344 ( 0.000 -0.000 0.000) 0.000 13.529 ( 0.000 0.000 0.000) 0.000 13.529 ( -0.000 0.000 0.000) 0.000 13.529 ( 0.000 -0.000 -0.000) 0.000 14.470 ( 0.000 0.000 0.000) 0.000 14.485 ( 0.000 -0.000 0.000) 0.000 14.485 ( 0.000 -0.000 -0.000) 0.000 14.485 ( 0.000 0.000 0.000) 0.000 14.559 ( 0.000 0.000 0.000) 0.000 14.559 ( 0.000 0.000 0.000) 0.000 14.831 ( -0.000 -0.000 -0.000) 0.000 15.230 ( 0.000 0.000 0.000) 0.000 15.230 ( 0.000 -0.000 0.000) 0.000 15.230 ( 0.000 0.000 0.000) 0.000 16.014 ( 0.000 0.000 0.000) 0.000 16.014 ( 0.000 -0.000 -0.000) 0.000 16.014 ( 0.000 0.000 0.000) 0.000 16.312 ( -0.000 0.000 0.000) 0.000 16.312 ( 0.000 0.000 0.000) 0.000 16.312 ( -0.000 0.000 -0.000) 0.000 16.535 ( -0.000 0.000 -0.000) 0.000 16.535 ( -0.000 0.000 -0.000) 0.000 16.535 ( -0.000 0.000 -0.000) 0.000 16.589 ( -0.000 -0.000 -0.000) 0.000 16.670 ( 0.000 0.000 -0.000) 0.000 16.670 ( 0.000 -0.000 0.000) 0.000 17.127 ( 0.000 0.000 -0.000) 0.000 17.127 ( -0.000 0.000 0.000) 0.000 17.127 ( 0.000 -0.000 0.000) 0.000 18.467 ( -0.000 0.000 0.000) 0.000 18.467 ( 0.000 0.000 0.000) 0.000 18.467 ( 0.000 -0.000 -0.000) 0.000 20.437 ( 0.000 0.000 0.000) 0.000 20.441 ( 0.000 0.000 0.000) 0.000 20.441 ( -0.000 0.000 0.000) 0.000 21.140 ( 0.000 0.000 0.000) 0.000 21.140 ( -0.000 0.000 0.000) 0.000 21.140 ( -0.000 0.000 -0.000) 0.000 21.797 ( -0.000 0.000 -0.000) 0.000 21.797 ( 0.000 0.000 -0.000) 0.000 21.797 ( -0.000 -0.000 0.000) 0.000 22.095 ( 0.000 0.000 0.000) 0.000 22.095 ( -0.000 0.000 0.000) 0.000 22.095 ( -0.000 -0.000 0.000) 0.000 22.776 ( -0.000 0.000 -0.000) 0.000 22.776 ( -0.000 0.000 0.000) 0.000 22.776 ( -0.000 0.000 0.000) 0.000 23.165 ( 0.000 0.000 0.000) 0.000 23.165 ( -0.000 0.000 0.000) 0.000 23.165 ( 0.000 -0.000 0.000) 0.000 23.762 ( -0.000 0.000 -0.000) 0.000 23.836 ( 0.000 -0.000 -0.000) 0.000 24.227 ( -0.000 0.000 0.000) 0.000 24.227 ( 0.000 -0.000 0.000) 0.000 24.372 ( 0.000 0.000 -0.000) 0.000 24.372 ( 0.000 0.000 0.000) 0.000 24.372 ( 0.000 -0.000 -0.000) 0.000 25.109 ( 0.000 -0.000 -0.000) 0.000 25.109 ( 0.000 -0.000 0.000) 0.000 25.276 ( 0.000 0.000 0.000) 0.000 25.276 ( 0.000 0.000 0.000) 0.000 25.276 ( 0.000 0.000 0.000) 0.000 25.477 ( 0.000 0.000 0.000) 0.000 25.477 ( -0.000 0.000 0.000) 0.000 25.477 ( 0.000 -0.000 -0.000) 0.000 25.655 ( 0.000 0.000 -0.000) 0.000 25.655 ( 0.000 -0.000 0.000) 0.000 25.655 ( 0.000 -0.000 0.000) 0.000 25.827 ( 0.000 0.000 0.000) 0.000 26.246 ( 0.000 -0.000 0.000) 0.000 26.246 ( 0.000 0.000 -0.000) 0.000 26.246 ( 0.000 -0.000 0.000) 0.000 26.320 ( 0.000 0.000 0.000) 0.000 26.320 ( 0.000 -0.000 -0.000) 0.000 27.129 ( 0.000 0.000 0.000) 0.000 27.129 ( -0.000 0.000 0.000) 0.000 27.129 ( 0.000 -0.000 -0.000) 0.000 27.190 ( 0.000 0.000 0.000) 0.000 27.190 ( -0.000 0.000 -0.000) 0.000 27.190 ( -0.000 -0.000 0.000) 0.000 27.352 ( 0.000 0.000 0.000) 0.000 27.352 ( -0.000 -0.000 -0.000) 0.000 27.621 ( -0.000 0.000 -0.000) 0.000 27.621 ( 0.000 0.000 -0.000) 0.000 27.621 ( 0.000 0.000 0.000) 0.000 29.375 ( 0.000 -0.000 -0.000) 0.000 29.731 ( -0.000 0.000 -0.000) 0.000 29.731 ( -0.000 0.000 -0.000) 0.000 29.731 ( -0.000 0.000 -0.000) 0.000 29.732 ( -0.000 0.000 0.000) 0.000 29.732 ( 0.000 0.000 -0.000) 0.000 29.732 ( 0.000 -0.000 -0.000) 0.000 31.156 ( 0.000 0.000 0.000) 0.000 31.156 ( -0.000 0.000 -0.000) 0.000 31.199 ( 0.000 0.000 0.000) 0.000 31.199 ( 0.000 -0.000 -0.000) 0.000 31.199 ( 0.000 0.000 0.000) 0.000 32.558 ( -0.000 0.000 -0.000) 0.000 32.558 ( 0.000 0.000 -0.000) 0.000 32.612 ( -0.000 0.000 0.000) 0.000 32.612 ( 0.000 0.000 0.000) 0.000 32.612 ( 0.000 0.000 -0.000) 0.000 32.712 ( 0.000 -0.000 0.000) 0.000 34.690 ( 0.000 -0.000 -0.000) 0.000 34.690 ( 0.000 0.000 -0.000) 0.000 34.690 ( 0.000 -0.000 0.000) 0.000 34.758 ( 0.000 0.000 -0.000) 0.000 34.758 ( 0.000 0.000 0.000) 0.000 34.758 ( -0.000 0.000 0.000) 0.000 35.182 ( 0.000 -0.000 -0.000) 0.000 35.257 ( 0.000 0.000 -0.000) 0.000 35.257 ( 0.000 -0.000 -0.000) 0.000 35.642 ( -0.000 0.000 0.000) 0.000 35.642 ( -0.000 0.000 -0.000) 0.000 35.642 ( 0.000 -0.000 -0.000) 0.000 35.961 ( -0.000 0.000 0.000) 0.000 35.961 ( -0.000 0.000 -0.000) 0.000 35.961 ( 0.000 0.000 0.000) 0.000 36.628 ( 0.000 0.000 -0.000) 0.000 36.628 ( 0.000 0.000 0.000) 0.000 36.628 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.20 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 29.824 0.000 0.000) 29.824 0.672 ( 30.899 0.000 0.000) 30.899 0.917 ( 36.850 0.000 0.000) 36.850 1.115 ( 0.061 0.000 0.000) 0.061 1.118 ( 1.202 0.000 0.000) 1.202 1.150 ( -0.671 0.000 0.000) 0.671 1.152 ( -0.235 0.000 0.000) 0.235 1.155 ( -0.118 0.000 0.000) 0.118 1.264 ( 1.377 0.000 0.000) 1.377 1.267 ( 2.335 0.000 0.000) 2.335 1.315 ( 2.403 0.000 0.000) 2.403 1.516 ( 3.611 0.000 0.000) 3.611 1.628 ( -2.176 0.000 0.000) 2.176 1.669 ( -1.091 0.000 0.000) 1.091 1.734 ( 2.045 0.000 0.000) 2.045 1.783 ( -0.144 0.000 0.000) 0.144 1.836 ( -0.601 0.000 0.000) 0.601 1.849 ( 0.618 0.000 0.000) 0.618 1.903 ( -1.617 0.000 0.000) 1.617 1.977 ( -2.462 0.000 0.000) 2.462 2.027 ( 1.570 0.000 0.000) 1.570 2.158 ( -2.646 0.000 0.000) 2.646 2.176 ( -1.269 0.000 0.000) 1.269 2.178 ( -0.670 0.000 0.000) 0.670 2.192 ( 0.011 0.000 0.000) 0.011 2.223 ( -3.475 0.000 0.000) 3.475 2.244 ( -2.228 0.000 0.000) 2.228 2.249 ( -3.517 0.000 0.000) 3.517 2.305 ( 0.334 0.000 0.000) 0.334 2.327 ( 3.285 0.000 0.000) 3.285 2.344 ( -1.446 0.000 0.000) 1.446 2.345 ( 1.857 0.000 0.000) 1.857 2.385 ( 2.423 0.000 0.000) 2.423 2.397 ( -1.263 0.000 0.000) 1.263 2.402 ( -0.850 0.000 0.000) 0.850 2.407 ( -0.581 0.000 0.000) 0.581 3.021 ( 4.682 0.000 0.000) 4.682 3.045 ( 7.803 0.000 0.000) 7.803 3.056 ( -17.432 0.000 0.000) 17.432 3.569 ( 18.486 0.000 0.000) 18.486 3.667 ( -21.175 0.000 0.000) 21.175 3.837 ( -16.610 0.000 0.000) 16.610 4.042 ( -11.847 0.000 0.000) 11.847 4.362 ( 9.169 0.000 0.000) 9.169 4.554 ( 31.919 0.000 0.000) 31.919 4.561 ( 15.797 0.000 0.000) 15.797 4.862 ( -6.335 0.000 0.000) 6.335 4.906 ( -2.670 0.000 0.000) 2.670 5.175 ( 22.104 0.000 0.000) 22.104 5.189 ( -21.835 0.000 0.000) 21.835 5.250 ( -6.718 0.000 0.000) 6.718 5.733 ( 5.358 0.000 0.000) 5.358 6.084 ( -9.541 0.000 0.000) 9.541 6.245 ( -5.204 0.000 0.000) 5.204 6.367 ( 12.164 0.000 0.000) 12.164 6.559 ( 7.507 0.000 0.000) 7.507 6.565 ( 13.622 0.000 0.000) 13.622 6.635 ( 1.797 0.000 0.000) 1.797 6.680 ( 2.679 0.000 0.000) 2.679 6.703 ( 4.672 0.000 0.000) 4.672 6.757 ( 9.388 0.000 0.000) 9.388 6.871 ( 11.848 0.000 0.000) 11.848 7.308 ( -19.015 0.000 0.000) 19.015 7.516 ( -9.606 0.000 0.000) 9.606 7.524 ( -8.861 0.000 0.000) 8.861 7.765 ( 3.725 0.000 0.000) 3.725 7.852 ( 6.276 0.000 0.000) 6.276 7.914 ( 10.449 0.000 0.000) 10.449 7.930 ( 6.560 0.000 0.000) 6.560 8.638 ( -2.894 0.000 0.000) 2.894 8.752 ( -22.035 0.000 0.000) 22.035 8.792 ( 0.630 0.000 0.000) 0.630 8.885 ( 19.458 0.000 0.000) 19.458 9.159 ( 4.745 0.000 0.000) 4.745 9.282 ( 4.559 0.000 0.000) 4.559 9.300 ( -25.865 0.000 0.000) 25.865 9.673 ( 2.888 0.000 0.000) 2.888 9.759 ( -15.070 0.000 0.000) 15.070 9.774 ( -1.702 0.000 0.000) 1.702 9.806 ( -2.069 0.000 0.000) 2.069 9.852 ( 2.601 0.000 0.000) 2.601 9.893 ( -19.066 0.000 0.000) 19.066 10.048 ( 1.307 0.000 0.000) 1.307 10.162 ( -16.110 0.000 0.000) 16.110 10.262 ( -7.324 0.000 0.000) 7.324 10.356 ( -9.016 0.000 0.000) 9.016 10.419 ( 0.496 0.000 0.000) 0.496 10.473 ( -0.729 0.000 0.000) 0.729 10.498 ( 2.591 0.000 0.000) 2.591 10.512 ( 9.037 0.000 0.000) 9.037 10.600 ( -0.611 0.000 0.000) 0.611 10.661 ( 1.647 0.000 0.000) 1.647 10.712 ( -3.350 0.000 0.000) 3.350 10.826 ( 15.677 0.000 0.000) 15.677 10.854 ( 1.986 0.000 0.000) 1.986 11.002 ( 0.497 0.000 0.000) 0.497 11.260 ( -3.377 0.000 0.000) 3.377 11.450 ( -5.722 0.000 0.000) 5.722 11.483 ( -0.508 0.000 0.000) 0.508 11.604 ( -1.998 0.000 0.000) 1.998 11.677 ( 5.971 0.000 0.000) 5.971 11.852 ( 0.450 0.000 0.000) 0.450 11.965 ( 19.930 0.000 0.000) 19.930 11.993 ( 11.937 0.000 0.000) 11.937 12.092 ( 4.884 0.000 0.000) 4.884 12.184 ( -11.118 0.000 0.000) 11.118 12.363 ( -2.234 0.000 0.000) 2.234 12.487 ( 5.981 0.000 0.000) 5.981 12.570 ( -10.828 0.000 0.000) 10.828 12.670 ( -7.367 0.000 0.000) 7.367 12.795 ( -4.276 0.000 0.000) 4.276 12.861 ( -0.492 0.000 0.000) 0.492 12.962 ( 3.968 0.000 0.000) 3.968 13.119 ( -4.730 0.000 0.000) 4.730 13.159 ( 5.573 0.000 0.000) 5.573 13.175 ( 2.202 0.000 0.000) 2.202 13.222 ( 2.812 0.000 0.000) 2.812 13.244 ( -9.131 0.000 0.000) 9.131 13.322 ( -1.301 0.000 0.000) 1.301 13.344 ( -0.119 0.000 0.000) 0.119 13.537 ( 10.712 0.000 0.000) 10.712 13.570 ( -2.382 0.000 0.000) 2.382 13.597 ( 0.381 0.000 0.000) 0.381 14.322 ( -4.961 0.000 0.000) 4.961 14.373 ( -9.293 0.000 0.000) 9.293 14.452 ( -2.176 0.000 0.000) 2.176 14.634 ( 7.812 0.000 0.000) 7.812 14.655 ( 7.364 0.000 0.000) 7.364 14.689 ( 9.907 0.000 0.000) 9.907 14.859 ( 2.596 0.000 0.000) 2.596 15.161 ( -5.954 0.000 0.000) 5.954 15.186 ( -5.727 0.000 0.000) 5.727 15.441 ( 0.335 0.000 0.000) 0.335 15.819 ( -12.441 0.000 0.000) 12.441 16.127 ( 5.144 0.000 0.000) 5.144 16.213 ( -3.138 0.000 0.000) 3.138 16.301 ( -1.189 0.000 0.000) 1.189 16.332 ( -4.085 0.000 0.000) 4.085 16.386 ( 1.224 0.000 0.000) 1.224 16.512 ( -2.371 0.000 0.000) 2.371 16.531 ( 1.740 0.000 0.000) 1.740 16.568 ( 1.529 0.000 0.000) 1.529 16.629 ( 3.521 0.000 0.000) 3.521 16.649 ( -1.742 0.000 0.000) 1.742 16.660 ( -1.071 0.000 0.000) 1.071 16.904 ( -8.138 0.000 0.000) 8.138 17.212 ( 8.138 0.000 0.000) 8.138 17.486 ( 20.852 0.000 0.000) 20.852 18.006 ( -21.281 0.000 0.000) 21.281 18.390 ( -8.012 0.000 0.000) 8.012 19.006 ( 28.837 0.000 0.000) 28.837 20.293 ( -14.080 0.000 0.000) 14.080 20.460 ( 2.205 0.000 0.000) 2.205 20.506 ( 6.722 0.000 0.000) 6.722 20.920 ( -14.110 0.000 0.000) 14.110 21.093 ( -8.618 0.000 0.000) 8.618 21.176 ( 3.169 0.000 0.000) 3.169 21.740 ( -16.605 0.000 0.000) 16.605 21.891 ( 9.602 0.000 0.000) 9.602 21.909 ( 10.564 0.000 0.000) 10.564 22.066 ( 21.814 0.000 0.000) 21.814 22.412 ( 7.879 0.000 0.000) 7.879 22.425 ( -4.758 0.000 0.000) 4.758 22.765 ( -1.265 0.000 0.000) 1.265 22.774 ( 9.402 0.000 0.000) 9.402 22.859 ( 4.418 0.000 0.000) 4.418 23.104 ( 0.500 0.000 0.000) 0.500 23.137 ( -4.717 0.000 0.000) 4.717 23.309 ( 8.885 0.000 0.000) 8.885 23.729 ( -3.492 0.000 0.000) 3.492 23.813 ( -3.990 0.000 0.000) 3.990 23.970 ( -19.712 0.000 0.000) 19.712 24.286 ( -3.683 0.000 0.000) 3.683 24.311 ( 8.082 0.000 0.000) 8.082 24.459 ( 0.244 0.000 0.000) 0.244 24.479 ( 5.618 0.000 0.000) 5.618 24.912 ( -11.818 0.000 0.000) 11.818 25.075 ( -3.124 0.000 0.000) 3.124 25.186 ( -5.538 0.000 0.000) 5.538 25.258 ( -8.963 0.000 0.000) 8.963 25.417 ( 4.180 0.000 0.000) 4.180 25.467 ( 3.263 0.000 0.000) 3.263 25.512 ( -3.756 0.000 0.000) 3.756 25.523 ( 0.163 0.000 0.000) 0.163 25.641 ( 3.617 0.000 0.000) 3.617 25.681 ( 3.044 0.000 0.000) 3.044 25.700 ( 0.494 0.000 0.000) 0.494 25.795 ( -3.335 0.000 0.000) 3.335 26.224 ( 0.246 0.000 0.000) 0.246 26.302 ( 3.096 0.000 0.000) 3.096 26.316 ( -0.636 0.000 0.000) 0.636 26.331 ( 1.071 0.000 0.000) 1.071 27.011 ( 0.491 0.000 0.000) 0.491 27.088 ( -1.278 0.000 0.000) 1.278 27.122 ( -2.489 0.000 0.000) 2.489 27.173 ( -0.834 0.000 0.000) 0.834 27.179 ( 1.866 0.000 0.000) 1.866 27.264 ( -4.473 0.000 0.000) 4.473 27.294 ( 6.377 0.000 0.000) 6.377 27.409 ( 5.011 0.000 0.000) 5.011 27.429 ( 3.898 0.000 0.000) 3.898 27.580 ( -2.394 0.000 0.000) 2.394 27.601 ( -2.256 0.000 0.000) 2.256 27.635 ( -0.565 0.000 0.000) 0.565 29.391 ( 1.625 0.000 0.000) 1.625 29.597 ( -6.240 0.000 0.000) 6.240 29.653 ( -1.953 0.000 0.000) 1.953 29.720 ( -1.284 0.000 0.000) 1.284 29.873 ( 7.490 0.000 0.000) 7.490 29.908 ( 11.510 0.000 0.000) 11.510 30.111 ( -1.395 0.000 0.000) 1.395 30.905 ( -20.034 0.000 0.000) 20.034 31.174 ( 1.727 0.000 0.000) 1.727 31.205 ( 1.578 0.000 0.000) 1.578 31.219 ( 1.107 0.000 0.000) 1.107 31.382 ( -0.354 0.000 0.000) 0.354 32.560 ( 0.293 0.000 0.000) 0.293 32.595 ( -0.848 0.000 0.000) 0.848 32.632 ( 1.031 0.000 0.000) 1.031 32.654 ( 1.816 0.000 0.000) 1.816 32.909 ( 25.729 0.000 0.000) 25.729 34.387 ( 3.787 0.000 0.000) 3.787 34.525 ( -14.778 0.000 0.000) 14.778 34.675 ( -4.645 0.000 0.000) 4.645 34.715 ( -0.331 0.000 0.000) 0.331 34.742 ( -1.486 0.000 0.000) 1.486 34.838 ( 4.189 0.000 0.000) 4.189 35.012 ( 3.924 0.000 0.000) 3.924 35.115 ( -5.607 0.000 0.000) 5.607 35.272 ( 1.596 0.000 0.000) 1.596 35.355 ( 9.635 0.000 0.000) 9.635 35.501 ( -8.013 0.000 0.000) 8.013 35.649 ( -16.614 0.000 0.000) 16.614 35.740 ( 2.858 0.000 0.000) 2.858 35.778 ( 12.645 0.000 0.000) 12.645 36.197 ( 9.902 0.000 0.000) 9.902 36.403 ( 0.130 0.000 0.000) 0.130 36.566 ( -7.230 0.000 0.000) 7.230 36.572 ( -4.732 0.000 0.000) 4.732 36.585 ( -4.257 0.000 0.000) 4.257 ======================= Grid point 2 (3/10) ======================= q-point: ( 0.40 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 11.692 0.000 0.000) 11.692 1.057 ( 8.023 0.000 0.000) 8.023 1.090 ( -1.207 0.000 0.000) 1.207 1.111 ( -0.623 0.000 0.000) 0.623 1.150 ( 0.034 0.000 0.000) 0.034 1.152 ( 1.758 0.000 0.000) 1.758 1.152 ( -0.149 0.000 0.000) 0.149 1.198 ( -1.156 0.000 0.000) 1.156 1.335 ( 6.871 0.000 0.000) 6.871 1.420 ( 14.088 0.000 0.000) 14.088 1.443 ( 0.204 0.000 0.000) 0.204 1.572 ( 0.115 0.000 0.000) 0.115 1.628 ( 2.739 0.000 0.000) 2.739 1.687 ( 1.044 0.000 0.000) 1.044 1.763 ( 1.367 0.000 0.000) 1.367 1.779 ( -0.233 0.000 0.000) 0.233 1.817 ( -0.882 0.000 0.000) 0.882 1.837 ( -1.924 0.000 0.000) 1.924 1.856 ( -0.411 0.000 0.000) 0.411 1.879 ( -7.294 0.000 0.000) 7.294 2.053 ( 2.113 0.000 0.000) 2.113 2.101 ( -2.855 0.000 0.000) 2.855 2.153 ( -0.280 0.000 0.000) 0.280 2.171 ( -1.936 0.000 0.000) 1.936 2.178 ( 0.892 0.000 0.000) 0.892 2.193 ( 0.228 0.000 0.000) 0.228 2.205 ( -1.195 0.000 0.000) 1.195 2.207 ( -1.846 0.000 0.000) 1.846 2.309 ( 0.291 0.000 0.000) 0.291 2.320 ( -0.956 0.000 0.000) 0.956 2.354 ( -0.289 0.000 0.000) 0.289 2.356 ( -0.184 0.000 0.000) 0.184 2.378 ( -0.364 0.000 0.000) 0.364 2.385 ( -0.872 0.000 0.000) 0.872 2.416 ( 1.455 0.000 0.000) 1.455 2.431 ( 0.883 0.000 0.000) 0.883 2.950 ( 7.571 0.000 0.000) 7.571 3.115 ( 0.803 0.000 0.000) 0.803 3.286 ( 18.055 0.000 0.000) 18.055 3.349 ( -8.172 0.000 0.000) 8.172 3.505 ( -16.966 0.000 0.000) 16.966 3.693 ( -23.082 0.000 0.000) 23.082 3.999 ( 25.262 0.000 0.000) 25.262 4.455 ( -21.020 0.000 0.000) 21.020 4.512 ( 8.859 0.000 0.000) 8.859 4.699 ( -10.267 0.000 0.000) 10.267 4.870 ( -0.497 0.000 0.000) 0.497 4.916 ( -6.968 0.000 0.000) 6.968 5.265 ( 38.401 0.000 0.000) 38.401 5.487 ( 25.686 0.000 0.000) 25.686 5.533 ( 13.892 0.000 0.000) 13.892 5.710 ( -6.443 0.000 0.000) 6.443 5.844 ( -20.105 0.000 0.000) 20.105 5.976 ( -23.018 0.000 0.000) 23.018 6.579 ( 2.495 0.000 0.000) 2.495 6.641 ( -2.556 0.000 0.000) 2.556 6.650 ( 9.409 0.000 0.000) 9.409 6.687 ( 2.367 0.000 0.000) 2.367 6.821 ( 8.750 0.000 0.000) 8.750 6.845 ( 10.882 0.000 0.000) 10.882 6.950 ( 2.079 0.000 0.000) 2.079 6.996 ( -12.297 0.000 0.000) 12.297 7.193 ( 26.344 0.000 0.000) 26.344 7.391 ( -3.119 0.000 0.000) 3.119 7.399 ( -3.693 0.000 0.000) 3.693 7.786 ( -26.840 0.000 0.000) 26.840 7.928 ( 11.474 0.000 0.000) 11.474 8.037 ( 1.424 0.000 0.000) 1.424 8.127 ( 24.232 0.000 0.000) 24.232 8.471 ( -1.761 0.000 0.000) 1.761 8.552 ( -5.968 0.000 0.000) 5.968 8.709 ( -34.428 0.000 0.000) 34.428 8.855 ( 8.340 0.000 0.000) 8.340 9.152 ( -19.472 0.000 0.000) 19.472 9.260 ( 17.885 0.000 0.000) 17.885 9.292 ( 9.236 0.000 0.000) 9.236 9.494 ( -9.372 0.000 0.000) 9.372 9.499 ( -12.603 0.000 0.000) 12.603 9.754 ( 5.881 0.000 0.000) 5.881 9.783 ( 0.389 0.000 0.000) 0.389 9.827 ( -2.489 0.000 0.000) 2.489 9.906 ( -10.735 0.000 0.000) 10.735 9.940 ( 6.747 0.000 0.000) 6.747 10.075 ( 1.844 0.000 0.000) 1.844 10.096 ( -9.396 0.000 0.000) 9.396 10.159 ( -8.505 0.000 0.000) 8.505 10.433 ( 1.067 0.000 0.000) 1.067 10.454 ( -1.144 0.000 0.000) 1.144 10.569 ( 2.369 0.000 0.000) 2.369 10.590 ( -0.486 0.000 0.000) 0.486 10.645 ( 2.118 0.000 0.000) 2.118 10.672 ( -0.522 0.000 0.000) 0.522 10.749 ( 7.818 0.000 0.000) 7.818 10.863 ( -6.921 0.000 0.000) 6.921 10.902 ( 5.651 0.000 0.000) 5.651 11.098 ( 12.992 0.000 0.000) 12.992 11.108 ( -12.882 0.000 0.000) 12.882 11.308 ( -9.331 0.000 0.000) 9.331 11.613 ( 2.277 0.000 0.000) 2.277 11.622 ( 4.842 0.000 0.000) 4.842 11.773 ( 4.354 0.000 0.000) 4.354 11.836 ( -2.188 0.000 0.000) 2.188 12.081 ( 3.827 0.000 0.000) 3.827 12.212 ( 9.459 0.000 0.000) 9.459 12.220 ( 8.124 0.000 0.000) 8.124 12.256 ( -7.995 0.000 0.000) 7.995 12.289 ( 10.259 0.000 0.000) 10.259 12.401 ( -8.734 0.000 0.000) 8.734 12.461 ( -2.037 0.000 0.000) 2.037 12.642 ( -11.883 0.000 0.000) 11.883 12.738 ( 11.954 0.000 0.000) 11.954 12.897 ( 4.432 0.000 0.000) 4.432 12.976 ( -2.383 0.000 0.000) 2.383 12.986 ( -12.389 0.000 0.000) 12.389 13.099 ( -1.612 0.000 0.000) 1.612 13.131 ( -3.547 0.000 0.000) 3.547 13.239 ( 3.563 0.000 0.000) 3.563 13.286 ( 3.100 0.000 0.000) 3.100 13.290 ( -2.087 0.000 0.000) 2.087 13.330 ( -1.525 0.000 0.000) 1.525 13.526 ( -1.489 0.000 0.000) 1.489 13.546 ( -3.654 0.000 0.000) 3.654 13.845 ( 17.787 0.000 0.000) 17.787 14.150 ( -14.327 0.000 0.000) 14.327 14.315 ( 3.130 0.000 0.000) 3.130 14.391 ( -4.100 0.000 0.000) 4.100 14.806 ( 7.453 0.000 0.000) 7.453 14.823 ( 11.323 0.000 0.000) 11.323 14.830 ( 4.387 0.000 0.000) 4.387 14.907 ( 2.577 0.000 0.000) 2.577 15.021 ( -8.331 0.000 0.000) 8.331 15.030 ( -10.227 0.000 0.000) 10.227 15.473 ( 3.755 0.000 0.000) 3.755 15.600 ( -9.796 0.000 0.000) 9.796 16.200 ( 1.442 0.000 0.000) 1.442 16.214 ( 3.887 0.000 0.000) 3.887 16.253 ( -3.879 0.000 0.000) 3.879 16.269 ( -2.172 0.000 0.000) 2.172 16.400 ( 1.511 0.000 0.000) 1.511 16.453 ( -3.581 0.000 0.000) 3.581 16.581 ( 2.918 0.000 0.000) 2.918 16.592 ( 1.134 0.000 0.000) 1.134 16.616 ( -1.512 0.000 0.000) 1.512 16.630 ( -2.144 0.000 0.000) 2.144 16.705 ( 4.241 0.000 0.000) 4.241 16.789 ( -4.879 0.000 0.000) 4.879 17.407 ( 12.176 0.000 0.000) 12.176 17.665 ( -15.504 0.000 0.000) 15.504 17.866 ( 18.860 0.000 0.000) 18.860 18.179 ( -14.213 0.000 0.000) 14.213 19.519 ( 25.440 0.000 0.000) 25.440 19.956 ( -21.012 0.000 0.000) 21.012 20.532 ( 5.692 0.000 0.000) 5.692 20.676 ( 10.786 0.000 0.000) 10.786 20.682 ( -10.501 0.000 0.000) 10.501 20.892 ( -11.761 0.000 0.000) 11.761 21.274 ( 7.455 0.000 0.000) 7.455 21.462 ( -12.560 0.000 0.000) 12.560 22.101 ( 11.433 0.000 0.000) 11.433 22.137 ( 12.615 0.000 0.000) 12.615 22.296 ( -8.909 0.000 0.000) 8.909 22.348 ( -8.634 0.000 0.000) 8.634 22.493 ( 18.755 0.000 0.000) 18.755 22.712 ( -5.414 0.000 0.000) 5.414 22.943 ( 4.602 0.000 0.000) 4.602 23.037 ( -5.405 0.000 0.000) 5.405 23.081 ( 17.000 0.000 0.000) 17.000 23.283 ( 20.960 0.000 0.000) 20.960 23.481 ( 8.958 0.000 0.000) 8.958 23.487 ( -25.283 0.000 0.000) 25.283 23.631 ( -6.812 0.000 0.000) 6.812 23.686 ( -16.525 0.000 0.000) 16.525 24.243 ( -0.384 0.000 0.000) 0.384 24.313 ( -9.127 0.000 0.000) 9.127 24.480 ( 8.240 0.000 0.000) 8.240 24.554 ( 1.062 0.000 0.000) 1.062 24.890 ( 6.891 0.000 0.000) 6.891 25.023 ( -1.179 0.000 0.000) 1.179 25.051 ( -8.739 0.000 0.000) 8.739 25.081 ( -7.657 0.000 0.000) 7.657 25.463 ( -0.426 0.000 0.000) 0.426 25.488 ( -2.480 0.000 0.000) 2.480 25.516 ( 4.668 0.000 0.000) 4.668 25.532 ( 2.757 0.000 0.000) 2.757 25.684 ( -1.211 0.000 0.000) 1.211 25.703 ( 2.318 0.000 0.000) 2.318 25.715 ( -4.386 0.000 0.000) 4.386 25.721 ( 0.512 0.000 0.000) 0.512 26.250 ( 2.154 0.000 0.000) 2.154 26.291 ( -1.937 0.000 0.000) 1.937 26.346 ( 1.329 0.000 0.000) 1.329 26.351 ( 0.683 0.000 0.000) 0.683 27.027 ( 1.255 0.000 0.000) 1.255 27.057 ( -1.948 0.000 0.000) 1.948 27.122 ( 2.261 0.000 0.000) 2.261 27.175 ( 0.919 0.000 0.000) 0.919 27.184 ( -3.988 0.000 0.000) 3.988 27.192 ( -0.400 0.000 0.000) 0.400 27.418 ( 6.480 0.000 0.000) 6.480 27.492 ( 2.758 0.000 0.000) 2.758 27.501 ( 2.407 0.000 0.000) 2.407 27.537 ( -2.198 0.000 0.000) 2.198 27.542 ( -2.096 0.000 0.000) 2.096 27.597 ( -3.288 0.000 0.000) 3.288 29.433 ( 2.854 0.000 0.000) 2.854 29.499 ( -4.238 0.000 0.000) 4.238 29.650 ( 1.296 0.000 0.000) 1.296 29.686 ( -2.163 0.000 0.000) 2.163 29.994 ( 5.241 0.000 0.000) 5.241 30.070 ( -3.029 0.000 0.000) 3.029 30.170 ( 16.368 0.000 0.000) 16.368 30.516 ( -20.186 0.000 0.000) 20.186 31.209 ( 1.736 0.000 0.000) 1.736 31.229 ( -0.229 0.000 0.000) 0.229 31.258 ( 3.905 0.000 0.000) 3.905 31.336 ( -3.858 0.000 0.000) 3.858 32.568 ( 0.545 0.000 0.000) 0.545 32.580 ( -0.720 0.000 0.000) 0.720 32.649 ( 0.811 0.000 0.000) 0.811 32.660 ( -0.300 0.000 0.000) 0.300 33.507 ( 34.549 0.000 0.000) 34.549 34.116 ( -28.419 0.000 0.000) 28.419 34.478 ( 5.506 0.000 0.000) 5.506 34.582 ( -5.300 0.000 0.000) 5.300 34.705 ( -0.240 0.000 0.000) 0.240 34.714 ( -1.186 0.000 0.000) 1.186 34.919 ( 4.465 0.000 0.000) 4.465 35.009 ( -5.286 0.000 0.000) 5.286 35.125 ( 8.167 0.000 0.000) 8.167 35.316 ( -11.709 0.000 0.000) 11.709 35.320 ( 3.634 0.000 0.000) 3.634 35.416 ( -7.287 0.000 0.000) 7.287 35.566 ( 11.222 0.000 0.000) 11.222 35.725 ( -4.837 0.000 0.000) 4.837 36.061 ( 16.443 0.000 0.000) 16.443 36.339 ( -1.378 0.000 0.000) 1.378 36.372 ( -5.674 0.000 0.000) 5.674 36.419 ( 1.878 0.000 0.000) 1.878 36.479 ( -4.445 0.000 0.000) 4.445 36.481 ( -6.445 0.000 0.000) 6.445 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.20 0.20 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 15.101 15.101 0.000) 21.355 0.809 ( 15.066 15.066 0.000) 21.307 1.113 ( -0.075 -0.075 0.000) 0.106 1.113 ( 0.146 0.146 0.000) 0.207 1.145 ( 0.448 0.448 0.000) 0.633 1.149 ( -0.300 -0.300 0.000) 0.424 1.154 ( 0.043 0.043 0.000) 0.061 1.196 ( 5.444 5.444 0.000) 7.699 1.254 ( 0.237 0.237 0.000) 0.335 1.266 ( 0.655 0.655 0.000) 0.926 1.468 ( 17.506 17.506 0.000) 24.757 1.529 ( -1.441 -1.441 0.000) 2.038 1.590 ( 0.414 0.414 0.000) 0.585 1.697 ( 2.536 2.536 0.000) 3.586 1.742 ( 0.858 0.858 0.000) 1.213 1.781 ( -0.167 -0.167 0.000) 0.237 1.833 ( -0.979 -0.979 0.000) 1.385 1.839 ( -0.557 -0.557 0.000) 0.788 1.910 ( -0.724 -0.724 0.000) 1.024 1.978 ( -1.396 -1.396 0.000) 1.974 2.021 ( -0.776 -0.776 0.000) 1.097 2.137 ( -1.574 -1.574 0.000) 2.227 2.155 ( -1.314 -1.314 0.000) 1.858 2.173 ( -1.399 -1.399 0.000) 1.978 2.192 ( -0.352 -0.352 0.000) 0.498 2.230 ( -1.915 -1.915 0.000) 2.708 2.233 ( 0.232 0.232 0.000) 0.328 2.239 ( -1.195 -1.195 0.000) 1.690 2.301 ( 0.794 0.794 0.000) 1.123 2.334 ( 1.879 1.879 0.000) 2.657 2.341 ( 0.357 0.357 0.000) 0.505 2.356 ( -0.725 -0.725 0.000) 1.025 2.369 ( -1.017 -1.017 0.000) 1.438 2.383 ( 0.704 0.704 0.000) 0.995 2.406 ( 0.937 0.937 0.000) 1.325 2.434 ( 0.627 0.627 0.000) 0.886 2.892 ( -1.916 -1.916 0.000) 2.710 3.024 ( 1.014 1.014 0.000) 1.433 3.082 ( -2.724 -2.724 0.000) 3.853 3.460 ( -15.176 -15.176 0.000) 21.462 3.738 ( -15.325 -15.325 0.000) 21.673 3.805 ( 20.986 20.986 0.000) 29.679 4.238 ( 0.951 0.951 0.000) 1.346 4.247 ( 3.146 3.146 0.000) 4.450 4.451 ( 3.180 3.180 0.000) 4.498 4.803 ( -4.161 -4.161 0.000) 5.885 4.894 ( 16.970 16.970 0.000) 23.999 4.959 ( -3.917 -3.917 0.000) 5.539 5.038 ( 7.873 7.873 0.000) 11.134 5.314 ( 12.444 12.444 0.000) 17.598 5.500 ( 6.657 6.657 0.000) 9.414 5.658 ( 0.202 0.202 0.000) 0.286 5.863 ( -14.657 -14.657 0.000) 20.728 6.343 ( 1.200 1.200 0.000) 1.697 6.447 ( 4.031 4.031 0.000) 5.700 6.483 ( -8.447 -8.447 0.000) 11.946 6.594 ( -1.065 -1.065 0.000) 1.506 6.640 ( 7.981 7.981 0.000) 11.288 6.700 ( 8.602 8.602 0.000) 12.165 6.768 ( 4.173 4.173 0.000) 5.901 6.908 ( 9.567 9.567 0.000) 13.530 6.957 ( 10.460 10.460 0.000) 14.792 7.251 ( -3.171 -3.171 0.000) 4.485 7.492 ( -3.839 -3.839 0.000) 5.429 7.536 ( -3.878 -3.878 0.000) 5.484 7.688 ( -1.578 -1.578 0.000) 2.232 7.835 ( 0.116 0.116 0.000) 0.163 7.899 ( 4.744 4.744 0.000) 6.709 8.127 ( 12.856 12.856 0.000) 18.181 8.599 ( -15.550 -15.550 0.000) 21.991 8.731 ( 1.410 1.410 0.000) 1.994 8.787 ( -1.279 -1.279 0.000) 1.808 8.938 ( 8.706 8.706 0.000) 12.312 9.110 ( 0.083 0.083 0.000) 0.117 9.199 ( -14.322 -14.322 0.000) 20.254 9.316 ( -0.649 -0.649 0.000) 0.918 9.469 ( -13.997 -13.997 0.000) 19.794 9.704 ( -11.315 -11.315 0.000) 16.001 9.717 ( -1.539 -1.539 0.000) 2.176 9.825 ( 0.985 0.985 0.000) 1.393 9.825 ( -1.351 -1.351 0.000) 1.911 9.877 ( 2.393 2.393 0.000) 3.384 10.052 ( -10.088 -10.088 0.000) 14.267 10.101 ( -2.298 -2.298 0.000) 3.250 10.231 ( -3.868 -3.868 0.000) 5.470 10.270 ( -2.751 -2.751 0.000) 3.890 10.315 ( -8.785 -8.785 0.000) 12.424 10.384 ( -5.472 -5.472 0.000) 7.738 10.413 ( -4.859 -4.859 0.000) 6.871 10.490 ( -2.209 -2.209 0.000) 3.124 10.587 ( 5.441 5.441 0.000) 7.694 10.761 ( 4.808 4.808 0.000) 6.800 10.778 ( 3.682 3.682 0.000) 5.207 10.919 ( 7.954 7.954 0.000) 11.249 10.995 ( 6.397 6.397 0.000) 9.047 11.034 ( -3.496 -3.496 0.000) 4.944 11.147 ( -4.834 -4.834 0.000) 6.836 11.365 ( -0.019 -0.019 0.000) 0.027 11.438 ( -0.589 -0.589 0.000) 0.833 11.608 ( -0.704 -0.704 0.000) 0.995 11.875 ( 5.414 5.414 0.000) 7.656 11.904 ( 5.755 5.755 0.000) 8.139 12.028 ( 9.366 9.366 0.000) 13.245 12.059 ( 7.056 7.056 0.000) 9.979 12.099 ( -2.429 -2.429 0.000) 3.435 12.172 ( 2.830 2.830 0.000) 4.002 12.353 ( -2.110 -2.110 0.000) 2.984 12.501 ( -2.611 -2.611 0.000) 3.693 12.515 ( 0.170 0.170 0.000) 0.241 12.556 ( -5.936 -5.936 0.000) 8.395 12.808 ( -1.795 -1.795 0.000) 2.538 12.809 ( -1.229 -1.229 0.000) 1.738 13.021 ( -2.054 -2.054 0.000) 2.905 13.108 ( -4.528 -4.528 0.000) 6.404 13.123 ( -2.513 -2.513 0.000) 3.553 13.139 ( -0.574 -0.574 0.000) 0.811 13.231 ( 0.806 0.806 0.000) 1.140 13.244 ( -2.622 -2.622 0.000) 3.708 13.280 ( -2.393 -2.393 0.000) 3.384 13.330 ( -0.801 -0.801 0.000) 1.133 13.559 ( -0.404 -0.404 0.000) 0.571 13.643 ( 13.026 13.026 0.000) 18.422 13.654 ( 2.867 2.867 0.000) 4.054 14.218 ( -4.349 -4.349 0.000) 6.150 14.429 ( -2.868 -2.868 0.000) 4.057 14.477 ( -0.435 -0.435 0.000) 0.615 14.525 ( -0.537 -0.537 0.000) 0.759 14.702 ( 6.571 6.571 0.000) 9.293 14.812 ( 7.424 7.424 0.000) 10.499 14.880 ( 1.807 1.807 0.000) 2.555 15.118 ( -5.185 -5.185 0.000) 7.332 15.188 ( -2.501 -2.501 0.000) 3.537 15.402 ( -1.519 -1.519 0.000) 2.149 15.756 ( -7.759 -7.759 0.000) 10.973 16.118 ( -4.476 -4.476 0.000) 6.330 16.162 ( 2.827 2.827 0.000) 3.997 16.218 ( -5.149 -5.149 0.000) 7.282 16.299 ( -0.815 -0.815 0.000) 1.153 16.415 ( 1.426 1.426 0.000) 2.016 16.498 ( -1.450 -1.450 0.000) 2.050 16.533 ( -0.130 -0.130 0.000) 0.184 16.564 ( -0.069 -0.069 0.000) 0.098 16.618 ( -2.608 -2.608 0.000) 3.688 16.644 ( -1.269 -1.269 0.000) 1.795 16.709 ( 4.460 4.460 0.000) 6.307 16.887 ( -2.009 -2.009 0.000) 2.841 17.237 ( 4.639 4.639 0.000) 6.560 17.688 ( 16.996 16.996 0.000) 24.037 17.829 ( -13.765 -13.765 0.000) 19.467 18.430 ( -1.735 -1.735 0.000) 2.454 19.185 ( 16.848 16.848 0.000) 23.826 20.164 ( -12.237 -12.237 0.000) 17.306 20.502 ( 3.293 3.293 0.000) 4.657 20.558 ( 6.554 6.554 0.000) 9.268 20.916 ( -4.425 -4.425 0.000) 6.257 21.039 ( -3.255 -3.255 0.000) 4.603 21.143 ( -2.064 -2.064 0.000) 2.918 21.567 ( -13.611 -13.611 0.000) 19.249 21.811 ( 1.552 1.552 0.000) 2.195 22.148 ( 11.537 11.537 0.000) 16.316 22.197 ( 14.330 14.330 0.000) 20.266 22.375 ( -2.996 -2.996 0.000) 4.236 22.563 ( 8.674 8.674 0.000) 12.267 22.750 ( 2.723 2.723 0.000) 3.851 22.843 ( 4.740 4.740 0.000) 6.703 22.899 ( 3.692 3.692 0.000) 5.222 23.075 ( 0.437 0.437 0.000) 0.618 23.175 ( -0.575 -0.575 0.000) 0.814 23.342 ( 4.634 4.634 0.000) 6.553 23.699 ( -3.200 -3.200 0.000) 4.525 23.804 ( -2.168 -2.168 0.000) 3.066 23.911 ( -11.547 -11.547 0.000) 16.330 24.105 ( -6.175 -6.175 0.000) 8.733 24.356 ( -0.551 -0.551 0.000) 0.779 24.458 ( 2.486 2.486 0.000) 3.515 24.462 ( -7.446 -7.446 0.000) 10.531 24.899 ( 0.099 0.099 0.000) 0.140 24.950 ( -4.693 -4.693 0.000) 6.636 25.213 ( -0.487 -0.487 0.000) 0.689 25.267 ( -5.081 -5.081 0.000) 7.185 25.349 ( 0.009 0.009 0.000) 0.013 25.438 ( -1.004 -1.004 0.000) 1.419 25.546 ( -0.569 -0.569 0.000) 0.804 25.552 ( -0.941 -0.941 0.000) 1.330 25.554 ( -1.530 -1.530 0.000) 2.163 25.692 ( 2.148 2.148 0.000) 3.037 25.779 ( -0.778 -0.778 0.000) 1.101 25.798 ( 3.440 3.440 0.000) 4.865 26.242 ( 1.371 1.371 0.000) 1.938 26.322 ( 0.060 0.060 0.000) 0.085 26.327 ( 1.931 1.931 0.000) 2.731 26.367 ( 2.795 2.795 0.000) 3.952 26.970 ( -2.799 -2.799 0.000) 3.958 27.028 ( -3.280 -3.280 0.000) 4.639 27.127 ( 1.551 1.551 0.000) 2.193 27.181 ( 0.663 0.663 0.000) 0.938 27.205 ( 0.991 0.991 0.000) 1.401 27.257 ( 0.679 0.679 0.000) 0.961 27.335 ( 0.162 0.162 0.000) 0.230 27.404 ( 1.839 1.839 0.000) 2.600 27.502 ( 5.614 5.614 0.000) 7.939 27.530 ( -4.400 -4.400 0.000) 6.223 27.573 ( -1.463 -1.463 0.000) 2.069 27.668 ( 1.271 1.271 0.000) 1.797 29.406 ( 1.508 1.508 0.000) 2.133 29.571 ( -3.148 -3.148 0.000) 4.452 29.611 ( -1.572 -1.572 0.000) 2.223 29.691 ( -1.978 -1.978 0.000) 2.798 29.954 ( 6.432 6.432 0.000) 9.097 29.985 ( 8.397 8.397 0.000) 11.876 30.172 ( 2.205 2.205 0.000) 3.119 30.831 ( -11.158 -11.158 0.000) 15.780 31.024 ( -5.865 -5.865 0.000) 8.294 31.132 ( -6.094 -6.094 0.000) 8.618 31.243 ( 1.901 1.901 0.000) 2.688 31.350 ( -0.477 -0.477 0.000) 0.674 32.607 ( 0.738 0.738 0.000) 1.043 32.612 ( 0.133 0.133 0.000) 0.188 32.832 ( 10.828 10.828 0.000) 15.313 32.891 ( 15.044 15.044 0.000) 21.275 32.931 ( 12.348 12.348 0.000) 17.463 34.320 ( -1.373 -1.373 0.000) 1.941 34.458 ( -10.252 -10.252 0.000) 14.499 34.617 ( -4.935 -4.935 0.000) 6.980 34.735 ( 0.107 0.107 0.000) 0.151 34.743 ( -0.534 -0.534 0.000) 0.756 34.863 ( 2.565 2.565 0.000) 3.627 34.948 ( -1.399 -1.399 0.000) 1.978 35.071 ( -3.850 -3.850 0.000) 5.445 35.320 ( 2.496 2.496 0.000) 3.530 35.412 ( 7.639 7.639 0.000) 10.803 35.493 ( -2.414 -2.414 0.000) 3.414 35.514 ( -11.975 -11.975 0.000) 16.936 35.809 ( 3.387 3.387 0.000) 4.789 35.810 ( 6.876 6.876 0.000) 9.724 36.275 ( 5.476 5.476 0.000) 7.744 36.321 ( -4.007 -4.007 0.000) 5.667 36.492 ( -6.279 -6.279 0.000) 8.880 36.537 ( -4.897 -4.897 0.000) 6.926 36.566 ( -3.190 -3.190 0.000) 4.512 ======================= Grid point 7 (5/10) ======================= q-point: ( 0.40 0.20 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 12.373 -0.274 0.000) 12.376 1.050 ( 6.050 1.284 0.000) 6.185 1.107 ( -0.496 0.473 0.000) 0.686 1.110 ( -0.487 -0.099 0.000) 0.497 1.143 ( 0.132 -0.100 0.000) 0.165 1.146 ( -0.006 -0.280 0.000) 0.280 1.158 ( 0.573 0.257 0.000) 0.628 1.199 ( -2.712 -0.092 0.000) 2.714 1.297 ( 4.508 -2.777 0.000) 5.294 1.340 ( 6.729 -2.004 0.000) 7.021 1.455 ( -2.305 -5.990 0.000) 6.418 1.565 ( -4.909 0.177 0.000) 4.912 1.658 ( 4.255 1.397 0.000) 4.478 1.735 ( -2.431 0.833 0.000) 2.569 1.778 ( -0.117 -0.095 0.000) 0.151 1.787 ( -1.768 0.790 0.000) 1.937 1.820 ( -0.940 -1.474 0.000) 1.748 1.843 ( -3.118 -1.777 0.000) 3.588 1.856 ( 5.315 3.795 0.000) 6.530 1.939 ( -3.439 2.036 0.000) 3.996 2.032 ( 3.749 -0.510 0.000) 3.784 2.099 ( -2.897 0.627 0.000) 2.964 2.133 ( -0.481 -0.934 0.000) 1.051 2.137 ( -0.935 -0.688 0.000) 1.161 2.190 ( 0.284 0.002 0.000) 0.284 2.205 ( -1.123 0.550 0.000) 1.250 2.226 ( 1.040 0.610 0.000) 1.206 2.252 ( 0.070 1.500 0.000) 1.502 2.290 ( -0.786 0.594 0.000) 0.985 2.310 ( -2.006 -0.090 0.000) 2.008 2.342 ( 0.265 -0.729 0.000) 0.776 2.356 ( -0.794 -0.826 0.000) 1.145 2.392 ( 1.994 2.009 0.000) 2.830 2.411 ( 1.203 1.373 0.000) 1.825 2.426 ( -0.149 1.512 0.000) 1.520 2.437 ( 0.364 0.951 0.000) 1.018 2.933 ( 7.661 -1.515 0.000) 7.810 3.084 ( 1.290 -2.876 0.000) 3.152 3.173 ( -0.362 -8.032 0.000) 8.040 3.274 ( 9.146 -1.176 0.000) 9.221 3.412 ( -12.537 -10.401 0.000) 16.290 3.759 ( -27.529 15.094 0.000) 31.395 4.259 ( 23.896 21.498 0.000) 32.143 4.490 ( 1.851 -0.166 0.000) 1.858 4.651 ( 0.473 -2.520 0.000) 2.564 4.745 ( -10.154 17.001 0.000) 19.803 4.904 ( 21.201 -17.930 0.000) 27.766 5.072 ( 2.454 16.004 0.000) 16.191 5.181 ( 0.382 14.412 0.000) 14.417 5.442 ( -14.795 -15.707 0.000) 21.578 5.545 ( 5.835 -0.013 0.000) 5.835 5.688 ( 5.320 0.222 0.000) 5.324 5.790 ( 11.197 7.337 0.000) 13.387 6.151 ( -17.495 6.441 0.000) 18.643 6.447 ( 2.945 -11.018 0.000) 11.405 6.495 ( -0.681 -5.675 0.000) 5.716 6.649 ( 5.315 0.090 0.000) 5.316 6.720 ( -0.749 5.724 0.000) 5.773 6.899 ( 10.033 5.651 0.000) 11.515 6.959 ( 11.316 6.662 0.000) 13.132 7.029 ( 1.536 6.293 0.000) 6.477 7.091 ( 0.293 6.861 0.000) 6.867 7.287 ( 11.547 7.268 0.000) 13.643 7.416 ( -6.149 1.514 0.000) 6.332 7.433 ( 3.693 4.993 0.000) 6.210 7.730 ( -0.744 -0.619 0.000) 0.968 7.896 ( 1.966 -9.604 0.000) 9.804 7.982 ( -16.305 0.729 0.000) 16.321 8.169 ( 15.078 3.653 0.000) 15.514 8.507 ( 8.488 1.789 0.000) 8.674 8.662 ( -8.461 4.976 0.000) 9.816 8.701 ( -24.740 0.629 0.000) 24.748 8.786 ( 2.134 -6.394 0.000) 6.741 9.011 ( -12.906 -12.761 0.000) 18.150 9.179 ( 2.844 -9.557 0.000) 9.971 9.257 ( -0.581 -9.564 0.000) 9.582 9.368 ( 6.625 -2.564 0.000) 7.104 9.533 ( -6.233 3.324 0.000) 7.064 9.722 ( 2.098 -1.478 0.000) 2.566 9.771 ( -2.509 -2.053 0.000) 3.242 9.854 ( -1.768 -0.413 0.000) 1.816 9.879 ( -4.620 0.601 0.000) 4.659 9.949 ( 5.244 -0.007 0.000) 5.244 10.047 ( -1.306 -3.932 0.000) 4.143 10.103 ( -8.001 -3.248 0.000) 8.635 10.115 ( -9.503 -1.093 0.000) 9.566 10.263 ( 1.973 -11.193 0.000) 11.365 10.311 ( -3.114 -11.088 0.000) 11.517 10.402 ( 1.650 -11.066 0.000) 11.189 10.441 ( -2.491 -9.652 0.000) 9.969 10.736 ( 8.231 3.377 0.000) 8.897 10.829 ( 4.128 4.899 0.000) 6.407 10.870 ( 0.346 8.769 0.000) 8.775 10.877 ( -3.929 5.105 0.000) 6.442 10.991 ( -1.000 9.078 0.000) 9.133 11.025 ( -4.421 -4.052 0.000) 5.997 11.175 ( 8.025 4.754 0.000) 9.327 11.314 ( -6.192 -2.556 0.000) 6.698 11.530 ( 5.611 -3.086 0.000) 6.404 11.591 ( -1.476 -2.651 0.000) 3.034 11.909 ( 1.548 10.943 0.000) 11.052 11.940 ( -1.092 8.452 0.000) 8.522 12.079 ( 4.537 -0.217 0.000) 4.543 12.211 ( 1.903 -1.050 0.000) 2.174 12.225 ( 1.904 -1.302 0.000) 2.307 12.288 ( 6.832 4.398 0.000) 8.126 12.306 ( 4.800 1.363 0.000) 4.990 12.410 ( -3.664 0.985 0.000) 3.794 12.465 ( -0.493 1.126 0.000) 1.229 12.608 ( -2.409 -5.413 0.000) 5.925 12.716 ( 1.427 1.257 0.000) 1.901 12.843 ( 2.636 -3.760 0.000) 4.592 12.895 ( -8.503 -5.741 0.000) 10.260 12.977 ( -7.961 -3.541 0.000) 8.713 13.074 ( 0.135 -1.833 0.000) 1.838 13.134 ( -5.623 -0.565 0.000) 5.651 13.189 ( 3.510 -5.151 0.000) 6.233 13.250 ( -2.360 -5.481 0.000) 5.967 13.270 ( 2.217 -0.511 0.000) 2.275 13.307 ( -1.642 -0.989 0.000) 1.917 13.577 ( 2.751 5.495 0.000) 6.145 13.645 ( -3.362 7.075 0.000) 7.833 13.949 ( 16.843 10.797 0.000) 20.006 14.183 ( -3.426 1.306 0.000) 3.667 14.315 ( -6.387 2.125 0.000) 6.731 14.352 ( -5.247 -3.719 0.000) 6.431 14.688 ( 10.589 -8.954 0.000) 13.867 14.826 ( 1.019 -0.648 0.000) 1.208 14.899 ( 3.485 2.216 0.000) 4.130 14.938 ( 4.746 3.898 0.000) 6.142 15.008 ( -4.901 -0.379 0.000) 4.916 15.067 ( -8.575 3.239 0.000) 9.166 15.434 ( 4.763 -3.609 0.000) 5.976 15.574 ( -9.678 -3.287 0.000) 10.221 16.099 ( 1.371 -6.699 0.000) 6.838 16.143 ( -3.018 -6.203 0.000) 6.899 16.225 ( 3.250 -0.100 0.000) 3.252 16.274 ( -1.865 -0.635 0.000) 1.970 16.430 ( 0.839 1.691 0.000) 1.887 16.460 ( -2.223 0.509 0.000) 2.280 16.543 ( 1.098 -2.355 0.000) 2.598 16.568 ( -0.830 -2.272 0.000) 2.418 16.581 ( 0.310 -1.817 0.000) 1.843 16.613 ( -1.981 -1.340 0.000) 2.392 16.780 ( 3.345 4.773 0.000) 5.828 16.838 ( -2.924 3.153 0.000) 4.300 17.377 ( 9.501 -1.288 0.000) 9.588 17.581 ( -12.133 -6.618 0.000) 13.821 18.019 ( 16.891 12.936 0.000) 21.276 18.293 ( -11.770 7.962 0.000) 14.210 19.542 ( 19.407 2.215 0.000) 19.533 19.885 ( -16.871 -6.785 0.000) 18.184 20.585 ( 5.931 4.829 0.000) 7.648 20.703 ( 0.424 5.507 0.000) 5.523 20.781 ( 1.190 6.941 0.000) 7.042 20.959 ( -9.348 5.767 0.000) 10.984 21.155 ( 5.951 -9.737 0.000) 11.412 21.324 ( -11.474 -11.685 0.000) 16.376 21.944 ( 10.656 -8.206 0.000) 13.449 22.145 ( -9.286 -9.037 0.000) 12.957 22.397 ( 9.589 16.900 0.000) 19.431 22.536 ( 0.391 11.451 0.000) 11.458 22.609 ( 9.649 10.511 0.000) 14.269 22.762 ( -3.113 5.896 0.000) 6.667 22.973 ( 4.936 3.127 0.000) 5.843 23.061 ( 1.907 1.797 0.000) 2.620 23.084 ( 9.144 1.330 0.000) 9.241 23.271 ( 15.663 -1.688 0.000) 15.754 23.451 ( -0.137 -0.202 0.000) 0.244 23.531 ( -13.759 1.834 0.000) 13.880 23.611 ( -6.149 -2.173 0.000) 6.522 23.680 ( -15.235 -0.735 0.000) 15.253 24.097 ( 1.912 -16.038 0.000) 16.151 24.195 ( -10.488 -13.849 0.000) 17.373 24.420 ( 4.053 -3.046 0.000) 5.070 24.488 ( -1.580 -5.143 0.000) 5.380 24.928 ( 4.055 1.943 0.000) 4.496 24.983 ( 3.595 3.194 0.000) 4.809 25.107 ( -5.227 3.784 0.000) 6.453 25.172 ( -6.487 5.375 0.000) 8.425 25.368 ( 1.685 -6.062 0.000) 6.291 25.411 ( -2.318 -4.293 0.000) 4.879 25.520 ( 1.877 -5.601 0.000) 5.907 25.546 ( -0.273 -6.333 0.000) 6.339 25.597 ( 2.291 4.504 0.000) 5.054 25.664 ( -3.975 -0.042 0.000) 3.975 25.796 ( 2.017 3.655 0.000) 4.174 25.824 ( -0.479 4.104 0.000) 4.132 26.274 ( 1.987 1.977 0.000) 2.803 26.308 ( -1.392 1.366 0.000) 1.950 26.371 ( 2.205 2.620 0.000) 3.424 26.395 ( -0.028 3.977 0.000) 3.977 26.949 ( 0.529 -5.688 0.000) 5.712 26.977 ( -2.222 -5.319 0.000) 5.764 27.174 ( 3.153 3.521 0.000) 4.727 27.193 ( 1.063 1.390 0.000) 1.750 27.206 ( -0.637 1.272 0.000) 1.423 27.246 ( -3.357 3.325 0.000) 4.725 27.352 ( 3.924 -2.721 0.000) 4.775 27.437 ( -4.304 -4.833 0.000) 6.472 27.478 ( 3.135 -2.318 0.000) 3.899 27.533 ( -2.419 -1.804 0.000) 3.017 27.601 ( 4.404 5.888 0.000) 7.353 27.663 ( -1.906 4.121 0.000) 4.540 29.444 ( 2.550 1.082 0.000) 2.770 29.501 ( -3.541 0.132 0.000) 3.543 29.616 ( 1.501 -2.480 0.000) 2.898 29.653 ( -2.132 -2.578 0.000) 3.345 30.072 ( 5.595 6.897 0.000) 8.881 30.146 ( -0.482 6.724 0.000) 6.741 30.219 ( 12.145 4.356 0.000) 12.903 30.522 ( -18.012 0.288 0.000) 18.015 31.009 ( 1.843 -14.838 0.000) 14.952 31.056 ( -2.935 -14.250 0.000) 14.550 31.286 ( 2.549 1.043 0.000) 2.755 31.329 ( -1.854 -0.115 0.000) 1.857 32.613 ( 0.139 0.600 0.000) 0.616 32.614 ( 0.007 0.330 0.000) 0.330 32.919 ( 1.331 26.452 0.000) 26.486 32.930 ( 0.445 25.920 0.000) 25.924 33.509 ( 33.888 0.055 0.000) 33.888 34.094 ( -26.390 -2.817 0.000) 26.540 34.387 ( 5.761 -8.077 0.000) 9.921 34.508 ( -6.439 -6.784 0.000) 9.353 34.718 ( -0.676 0.663 0.000) 0.947 34.723 ( -1.083 0.825 0.000) 1.362 34.922 ( 3.552 0.471 0.000) 3.583 34.994 ( -3.837 -1.561 0.000) 4.143 35.025 ( 8.109 -8.737 0.000) 11.920 35.229 ( -12.575 -9.113 0.000) 15.530 35.387 ( 1.746 5.126 0.000) 5.416 35.438 ( -3.272 2.522 0.000) 4.131 35.611 ( 11.225 5.000 0.000) 12.288 35.775 ( -5.407 5.365 0.000) 7.617 36.047 ( 14.506 -1.261 0.000) 14.560 36.264 ( -4.394 -7.311 0.000) 8.530 36.342 ( -1.963 -0.222 0.000) 1.975 36.378 ( -4.693 -6.204 0.000) 7.779 36.420 ( -0.936 -2.451 0.000) 2.624 36.488 ( -4.648 -2.518 0.000) 5.286 ======================= Grid point 12 (6/10) ======================= q-point: ( 0.40 0.40 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 4.756 4.756 0.000) 6.726 1.083 ( 1.033 1.033 0.000) 1.461 1.108 ( -0.256 -0.256 0.000) 0.362 1.108 ( -0.140 -0.140 0.000) 0.198 1.143 ( 0.232 0.232 0.000) 0.329 1.148 ( 0.099 0.099 0.000) 0.140 1.160 ( 0.379 0.379 0.000) 0.536 1.199 ( -1.064 -1.064 0.000) 1.505 1.237 ( -2.334 -2.334 0.000) 3.301 1.287 ( -5.509 -5.509 0.000) 7.791 1.395 ( 3.752 3.752 0.000) 5.306 1.514 ( -6.041 -6.041 0.000) 8.543 1.680 ( 1.611 1.611 0.000) 2.279 1.719 ( -2.059 -2.059 0.000) 2.912 1.772 ( -0.935 -0.935 0.000) 1.322 1.774 ( -2.323 -2.323 0.000) 3.286 1.790 ( -0.261 -0.261 0.000) 0.370 1.792 ( -0.559 -0.559 0.000) 0.791 1.890 ( 0.655 0.655 0.000) 0.927 1.916 ( -2.330 -2.330 0.000) 3.296 2.075 ( 2.724 2.724 0.000) 3.852 2.106 ( -0.423 -0.423 0.000) 0.598 2.124 ( -0.359 -0.359 0.000) 0.507 2.124 ( -0.407 -0.407 0.000) 0.576 2.183 ( -0.457 -0.457 0.000) 0.647 2.188 ( -1.080 -1.080 0.000) 1.528 2.263 ( 2.407 2.407 0.000) 3.404 2.266 ( 1.193 1.193 0.000) 1.686 2.293 ( -1.345 -1.345 0.000) 1.902 2.310 ( -0.767 -0.767 0.000) 1.085 2.319 ( -0.515 -0.515 0.000) 0.728 2.338 ( -0.928 -0.928 0.000) 1.313 2.437 ( 1.444 1.444 0.000) 2.042 2.445 ( 1.754 1.754 0.000) 2.481 2.447 ( 0.399 0.399 0.000) 0.565 2.459 ( 0.607 0.607 0.000) 0.859 2.939 ( 3.159 3.159 0.000) 4.467 3.023 ( -3.758 -3.758 0.000) 5.314 3.051 ( -2.175 -2.175 0.000) 3.075 3.135 ( -9.591 -9.591 0.000) 13.564 3.616 ( 26.236 26.236 0.000) 37.103 4.076 ( -4.705 -4.705 0.000) 6.654 4.331 ( 1.619 1.619 0.000) 2.289 4.493 ( -1.735 -1.735 0.000) 2.454 4.595 ( 5.934 5.934 0.000) 8.393 4.887 ( 18.405 18.405 0.000) 26.029 4.890 ( -22.614 -22.614 0.000) 31.981 5.201 ( 2.441 2.441 0.000) 3.452 5.219 ( 3.457 3.457 0.000) 4.889 5.392 ( 2.272 2.272 0.000) 3.213 5.586 ( 1.026 1.026 0.000) 1.451 5.633 ( -3.185 -3.185 0.000) 4.504 6.019 ( 12.562 12.562 0.000) 17.765 6.235 ( -1.775 -1.775 0.000) 2.510 6.235 ( -3.129 -3.129 0.000) 4.425 6.388 ( -7.295 -7.295 0.000) 10.317 6.759 ( 10.171 10.171 0.000) 14.384 6.869 ( 3.185 3.185 0.000) 4.505 7.053 ( 9.494 9.494 0.000) 13.427 7.055 ( 6.397 6.397 0.000) 9.046 7.105 ( 1.531 1.531 0.000) 2.165 7.171 ( 0.396 0.396 0.000) 0.559 7.363 ( 0.692 0.692 0.000) 0.978 7.415 ( -3.374 -3.374 0.000) 4.771 7.588 ( 13.094 13.094 0.000) 18.517 7.771 ( 1.138 1.138 0.000) 1.610 7.806 ( 1.443 1.443 0.000) 2.040 7.979 ( -11.548 -11.548 0.000) 16.332 8.177 ( 8.895 8.895 0.000) 12.579 8.507 ( -4.490 -4.490 0.000) 6.349 8.610 ( -5.880 -5.880 0.000) 8.315 8.635 ( -13.825 -13.825 0.000) 19.551 8.678 ( -5.085 -5.085 0.000) 7.191 8.700 ( -8.461 -8.461 0.000) 11.966 9.071 ( 2.074 2.074 0.000) 2.932 9.136 ( -2.017 -2.017 0.000) 2.853 9.462 ( 9.481 9.481 0.000) 13.408 9.599 ( 1.396 1.396 0.000) 1.974 9.681 ( -2.585 -2.585 0.000) 3.655 9.717 ( -2.207 -2.207 0.000) 3.121 9.819 ( -3.998 -3.998 0.000) 5.654 9.878 ( -9.898 -9.898 0.000) 13.998 9.911 ( 3.555 3.555 0.000) 5.028 9.973 ( 1.561 1.561 0.000) 2.208 10.014 ( -2.793 -2.793 0.000) 3.950 10.069 ( -5.172 -5.172 0.000) 7.315 10.169 ( -2.930 -2.930 0.000) 4.143 10.186 ( -1.255 -1.255 0.000) 1.775 10.218 ( -3.348 -3.348 0.000) 4.735 10.282 ( -6.355 -6.355 0.000) 8.987 10.815 ( 4.095 4.095 0.000) 5.791 10.875 ( -2.071 -2.071 0.000) 2.928 10.913 ( 4.224 4.224 0.000) 5.974 10.965 ( -0.474 -0.474 0.000) 0.670 11.077 ( 7.115 7.115 0.000) 10.062 11.153 ( 3.617 3.617 0.000) 5.115 11.219 ( 0.404 0.404 0.000) 0.572 11.220 ( -3.998 -3.998 0.000) 5.653 11.521 ( 1.123 1.123 0.000) 1.588 11.553 ( -1.843 -1.843 0.000) 2.606 12.087 ( 3.650 3.650 0.000) 5.163 12.097 ( 4.417 4.417 0.000) 6.247 12.097 ( 6.511 6.511 0.000) 9.209 12.160 ( -3.704 -3.704 0.000) 5.238 12.212 ( 1.346 1.346 0.000) 1.904 12.318 ( 2.849 2.849 0.000) 4.028 12.319 ( -4.345 -4.345 0.000) 6.145 12.442 ( -5.431 -5.431 0.000) 7.681 12.479 ( 5.942 5.942 0.000) 8.403 12.549 ( -0.553 -0.553 0.000) 0.781 12.734 ( 1.404 1.404 0.000) 1.986 12.805 ( -3.282 -3.282 0.000) 4.641 12.835 ( 2.504 2.504 0.000) 3.541 12.901 ( -3.651 -3.651 0.000) 5.164 13.017 ( -2.805 -2.805 0.000) 3.967 13.065 ( -6.329 -6.329 0.000) 8.951 13.120 ( -0.591 -0.591 0.000) 0.836 13.149 ( -3.318 -3.318 0.000) 4.692 13.275 ( 0.740 0.740 0.000) 1.047 13.291 ( -0.862 -0.862 0.000) 1.219 13.688 ( 5.463 5.463 0.000) 7.726 13.738 ( 1.385 1.385 0.000) 1.959 14.168 ( 0.405 0.405 0.000) 0.572 14.207 ( 14.918 14.918 0.000) 21.098 14.241 ( -5.877 -5.877 0.000) 8.311 14.466 ( -0.157 -0.157 0.000) 0.222 14.495 ( -0.913 -0.913 0.000) 1.291 14.704 ( -10.620 -10.620 0.000) 15.019 14.978 ( 5.062 5.062 0.000) 7.158 15.006 ( 2.395 2.395 0.000) 3.386 15.029 ( 1.592 1.592 0.000) 2.251 15.087 ( -2.289 -2.289 0.000) 3.238 15.394 ( 1.174 1.174 0.000) 1.660 15.476 ( -6.176 -6.176 0.000) 8.734 16.030 ( -0.591 -0.591 0.000) 0.835 16.056 ( -2.970 -2.970 0.000) 4.200 16.238 ( 1.182 1.182 0.000) 1.671 16.258 ( -0.888 -0.888 0.000) 1.256 16.448 ( 0.480 0.480 0.000) 0.678 16.460 ( -0.648 -0.648 0.000) 0.917 16.519 ( -0.124 -0.124 0.000) 0.176 16.532 ( -1.282 -1.282 0.000) 1.813 16.562 ( 0.006 0.006 0.000) 0.008 16.582 ( -1.725 -1.725 0.000) 2.439 16.848 ( 2.474 2.474 0.000) 3.498 16.871 ( 0.180 0.180 0.000) 0.254 17.390 ( 2.583 2.583 0.000) 3.653 17.466 ( -5.262 -5.262 0.000) 7.441 18.251 ( 10.288 10.288 0.000) 14.549 18.366 ( -1.214 -1.214 0.000) 1.717 19.610 ( 5.331 5.331 0.000) 7.539 19.739 ( -7.951 -7.951 0.000) 11.244 20.695 ( 7.028 7.028 0.000) 9.938 20.823 ( -1.061 -1.061 0.000) 1.500 20.865 ( 4.722 4.722 0.000) 6.678 21.026 ( -6.741 -6.741 0.000) 9.533 21.028 ( 5.057 5.057 0.000) 7.152 21.143 ( -5.311 -5.311 0.000) 7.510 21.855 ( 0.548 0.548 0.000) 0.775 21.964 ( -9.285 -9.285 0.000) 13.131 22.635 ( 7.282 7.282 0.000) 10.298 22.698 ( 0.848 0.848 0.000) 1.199 22.814 ( 13.158 13.158 0.000) 18.608 22.928 ( 4.585 4.585 0.000) 6.484 23.028 ( 3.336 3.336 0.000) 4.718 23.122 ( 2.266 2.266 0.000) 3.204 23.141 ( 6.380 6.380 0.000) 9.022 23.294 ( 8.610 8.610 0.000) 12.177 23.484 ( -8.604 -8.604 0.000) 12.167 23.490 ( 3.744 3.744 0.000) 5.295 23.547 ( -4.889 -4.889 0.000) 6.913 23.639 ( -5.866 -5.866 0.000) 8.296 23.788 ( -9.609 -9.609 0.000) 13.590 23.845 ( -17.098 -17.098 0.000) 24.180 24.394 ( 0.144 0.144 0.000) 0.203 24.419 ( -2.405 -2.405 0.000) 3.401 24.992 ( 4.680 4.680 0.000) 6.618 25.051 ( 0.564 0.564 0.000) 0.798 25.191 ( 4.856 4.856 0.000) 6.867 25.234 ( 1.700 1.700 0.000) 2.404 25.299 ( -1.925 -1.925 0.000) 2.723 25.360 ( -4.858 -4.858 0.000) 6.870 25.374 ( -1.482 -1.482 0.000) 2.096 25.450 ( -5.276 -5.276 0.000) 7.462 25.658 ( 1.872 1.872 0.000) 2.647 25.672 ( 0.179 0.179 0.000) 0.253 25.842 ( 1.567 1.567 0.000) 2.217 25.859 ( 0.016 0.016 0.000) 0.023 26.309 ( 1.491 1.491 0.000) 2.108 26.323 ( 0.032 0.032 0.000) 0.045 26.433 ( 3.162 3.162 0.000) 4.471 26.455 ( 1.339 1.339 0.000) 1.893 26.872 ( -1.636 -1.636 0.000) 2.313 26.893 ( -3.362 -3.362 0.000) 4.754 27.207 ( 0.592 0.592 0.000) 0.837 27.218 ( -0.334 -0.334 0.000) 0.472 27.244 ( 3.431 3.431 0.000) 4.852 27.278 ( 0.474 0.474 0.000) 0.671 27.336 ( -0.154 -0.154 0.000) 0.218 27.362 ( -2.933 -2.933 0.000) 4.148 27.453 ( 0.496 0.496 0.000) 0.702 27.488 ( -2.590 -2.590 0.000) 3.663 27.691 ( 3.196 3.196 0.000) 4.520 27.713 ( 0.858 0.858 0.000) 1.213 29.470 ( 1.490 1.490 0.000) 2.107 29.495 ( -0.991 -0.991 0.000) 1.401 29.590 ( 0.049 0.049 0.000) 0.069 29.611 ( -1.800 -1.800 0.000) 2.546 30.201 ( 5.690 5.690 0.000) 8.047 30.249 ( 1.351 1.351 0.000) 1.911 30.331 ( 8.946 8.946 0.000) 12.652 30.491 ( -5.409 -5.409 0.000) 7.649 30.786 ( -5.556 -5.556 0.000) 7.857 30.830 ( -8.463 -8.463 0.000) 11.969 31.306 ( 1.052 1.052 0.000) 1.488 31.323 ( -0.654 -0.654 0.000) 0.926 32.616 ( 0.059 0.059 0.000) 0.083 32.617 ( 0.042 0.042 0.000) 0.060 33.337 ( 15.494 15.494 0.000) 21.912 33.492 ( 13.984 13.984 0.000) 19.776 33.494 ( 13.079 13.079 0.000) 18.496 33.945 ( -16.008 -16.008 0.000) 22.639 34.273 ( -0.797 -0.797 0.000) 1.127 34.361 ( -7.948 -7.948 0.000) 11.241 34.724 ( 0.804 0.804 0.000) 1.136 34.747 ( 0.150 0.150 0.000) 0.212 34.879 ( -1.331 -1.331 0.000) 1.883 34.954 ( 1.499 1.499 0.000) 2.119 34.957 ( -3.597 -3.597 0.000) 5.087 35.026 ( -9.246 -9.246 0.000) 13.076 35.464 ( 2.402 2.402 0.000) 3.397 35.476 ( 0.925 0.925 0.000) 1.307 35.749 ( 8.540 8.540 0.000) 12.078 35.859 ( -0.648 -0.648 0.000) 0.916 36.060 ( 5.241 5.241 0.000) 7.412 36.160 ( -3.599 -3.599 0.000) 5.089 36.269 ( -3.867 -3.867 0.000) 5.469 36.298 ( -6.226 -6.226 0.000) 8.804 36.375 ( 0.546 0.546 0.000) 0.772 36.419 ( -3.662 -3.662 0.000) 5.179 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.20 0.20 0.20) 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 11.414 11.414 11.414) 19.770 0.910 ( 10.949 10.949 10.949) 18.963 1.110 ( -0.168 -0.168 -0.168) 0.292 1.118 ( 0.159 0.159 0.159) 0.275 1.147 ( -0.316 -0.316 -0.316) 0.547 1.147 ( -0.033 -0.033 -0.033) 0.058 1.149 ( -0.161 -0.161 -0.161) 0.280 1.221 ( 0.345 0.345 0.345) 0.598 1.272 ( 1.778 1.778 1.778) 3.080 1.305 ( 3.164 3.164 3.164) 5.480 1.485 ( 4.740 4.740 4.740) 8.210 1.512 ( -4.031 -4.031 -4.031) 6.981 1.634 ( 4.327 4.327 4.327) 7.495 1.741 ( 0.299 0.299 0.299) 0.518 1.765 ( 5.335 5.335 5.335) 9.241 1.781 ( 0.828 0.828 0.828) 1.434 1.825 ( -1.216 -1.216 -1.216) 2.106 1.862 ( 0.888 0.888 0.888) 1.537 1.900 ( -1.041 -1.041 -1.041) 1.803 1.943 ( -2.490 -2.490 -2.490) 4.314 2.084 ( 2.716 2.716 2.716) 4.703 2.096 ( -1.857 -1.857 -1.857) 3.216 2.134 ( -4.046 -4.046 -4.046) 7.008 2.162 ( -0.408 -0.408 -0.408) 0.707 2.188 ( -0.318 -0.318 -0.318) 0.550 2.203 ( -0.144 -0.144 -0.144) 0.249 2.226 ( -2.883 -2.883 -2.883) 4.994 2.272 ( -1.097 -1.097 -1.097) 1.900 2.294 ( 2.296 2.296 2.296) 3.977 2.321 ( -0.883 -0.883 -0.883) 1.529 2.335 ( -1.045 -1.045 -1.045) 1.810 2.342 ( 2.978 2.978 2.978) 5.158 2.380 ( 0.263 0.263 0.263) 0.456 2.409 ( -0.130 -0.130 -0.130) 0.225 2.411 ( 1.389 1.389 1.389) 2.406 2.427 ( 0.147 0.147 0.147) 0.254 2.957 ( 1.250 1.250 1.250) 2.165 2.970 ( 1.987 1.987 1.987) 3.442 2.978 ( -3.571 -3.571 -3.571) 6.186 3.297 ( -13.133 -13.133 -13.133) 22.747 3.896 ( -3.246 -3.246 -3.246) 5.622 4.012 ( -6.099 -6.099 -6.099) 10.564 4.016 ( 19.146 19.146 19.146) 33.162 4.081 ( -8.790 -8.790 -8.790) 15.225 4.577 ( 7.970 7.970 7.970) 13.805 4.836 ( 4.407 4.407 4.407) 7.632 5.095 ( 10.865 10.865 10.865) 18.819 5.146 ( 3.671 3.671 3.671) 6.359 5.156 ( 14.824 14.824 14.824) 25.676 5.286 ( 4.817 4.817 4.817) 8.343 5.532 ( -3.737 -3.737 -3.737) 6.473 5.614 ( 5.083 5.083 5.083) 8.803 5.683 ( -13.131 -13.131 -13.131) 22.744 6.336 ( -8.619 -8.619 -8.619) 14.929 6.437 ( 4.707 4.707 4.707) 8.153 6.552 ( -0.985 -0.985 -0.985) 1.707 6.592 ( 2.580 2.580 2.580) 4.468 6.660 ( 3.648 3.648 3.648) 6.318 6.775 ( 5.023 5.023 5.023) 8.700 6.823 ( 9.250 9.250 9.250) 16.021 6.909 ( 7.322 7.322 7.322) 12.683 7.111 ( 8.263 8.263 8.263) 14.313 7.256 ( 0.709 0.709 0.709) 1.228 7.513 ( -3.635 -3.635 -3.635) 6.296 7.522 ( 1.155 1.155 1.155) 2.001 7.683 ( -0.039 -0.039 -0.039) 0.068 7.745 ( -3.886 -3.886 -3.886) 6.730 7.906 ( 3.405 3.405 3.405) 5.897 8.284 ( 12.732 12.732 12.732) 22.053 8.524 ( -11.104 -11.104 -11.104) 19.232 8.699 ( -5.630 -5.630 -5.630) 9.752 8.770 ( -2.941 -2.941 -2.941) 5.094 8.957 ( 2.534 2.534 2.534) 4.389 9.085 ( -0.766 -0.766 -0.766) 1.327 9.164 ( -4.394 -4.394 -4.394) 7.610 9.258 ( -5.917 -5.917 -5.917) 10.249 9.448 ( -7.115 -7.115 -7.115) 12.324 9.502 ( -5.887 -5.887 -5.887) 10.197 9.739 ( -3.046 -3.046 -3.046) 5.275 9.816 ( -3.292 -3.292 -3.292) 5.702 9.847 ( -2.426 -2.426 -2.426) 4.201 9.852 ( 0.792 0.792 0.792) 1.372 9.955 ( -6.095 -6.095 -6.095) 10.557 10.098 ( -3.315 -3.315 -3.315) 5.742 10.137 ( -1.873 -1.873 -1.873) 3.244 10.236 ( -8.476 -8.476 -8.476) 14.680 10.285 ( -5.960 -5.960 -5.960) 10.324 10.311 ( -4.335 -4.335 -4.335) 7.508 10.337 ( -0.649 -0.649 -0.649) 1.125 10.466 ( -5.612 -5.612 -5.612) 9.721 10.492 ( -1.382 -1.382 -1.382) 2.394 10.822 ( 3.832 3.832 3.832) 6.636 10.876 ( -6.455 -6.455 -6.455) 11.180 10.900 ( 9.207 9.207 9.207) 15.947 11.089 ( 5.822 5.822 5.822) 10.083 11.114 ( -1.118 -1.118 -1.118) 1.936 11.156 ( 7.734 7.734 7.734) 13.396 11.319 ( 1.110 1.110 1.110) 1.922 11.394 ( 1.884 1.884 1.884) 3.263 11.807 ( 1.266 1.266 1.266) 2.193 11.863 ( 3.345 3.345 3.345) 5.793 11.891 ( 4.220 4.220 4.220) 7.310 12.027 ( 2.354 2.354 2.354) 4.077 12.078 ( -2.151 -2.151 -2.151) 3.726 12.154 ( 1.899 1.899 1.899) 3.288 12.207 ( 8.855 8.855 8.855) 15.337 12.345 ( -2.418 -2.418 -2.418) 4.188 12.465 ( -3.584 -3.584 -3.584) 6.208 12.487 ( -2.536 -2.536 -2.536) 4.392 12.516 ( 1.528 1.528 1.528) 2.646 12.764 ( -1.485 -1.485 -1.485) 2.572 12.829 ( -4.184 -4.184 -4.184) 7.247 13.017 ( -3.814 -3.814 -3.814) 6.606 13.065 ( -0.661 -0.661 -0.661) 1.144 13.108 ( -2.474 -2.474 -2.474) 4.286 13.129 ( -0.790 -0.790 -0.790) 1.369 13.193 ( -3.691 -3.691 -3.691) 6.393 13.246 ( 0.246 0.246 0.246) 0.426 13.275 ( -2.140 -2.140 -2.140) 3.707 13.285 ( -0.863 -0.863 -0.863) 1.494 13.622 ( 2.342 2.342 2.342) 4.056 13.663 ( 1.308 1.308 1.308) 2.266 13.776 ( 13.146 13.146 13.146) 22.769 14.101 ( -5.520 -5.520 -5.520) 9.561 14.401 ( -3.622 -3.622 -3.622) 6.274 14.522 ( 1.222 1.222 1.222) 2.117 14.600 ( 0.832 0.832 0.832) 1.441 14.656 ( 4.325 4.325 4.325) 7.491 14.893 ( 5.966 5.966 5.966) 10.334 14.901 ( 1.600 1.600 1.600) 2.771 15.124 ( -2.795 -2.795 -2.795) 4.840 15.132 ( -4.223 -4.223 -4.223) 7.315 15.384 ( -0.620 -0.620 -0.620) 1.073 15.716 ( -5.340 -5.340 -5.340) 9.249 16.062 ( -3.390 -3.390 -3.390) 5.872 16.087 ( -5.575 -5.575 -5.575) 9.656 16.227 ( 1.859 1.859 1.859) 3.220 16.283 ( -0.870 -0.870 -0.870) 1.506 16.412 ( 0.467 0.467 0.467) 0.809 16.486 ( -2.315 -2.315 -2.315) 4.010 16.529 ( -0.197 -0.197 -0.197) 0.341 16.583 ( 0.240 0.240 0.240) 0.417 16.598 ( -1.443 -1.443 -1.443) 2.500 16.634 ( -0.976 -0.976 -0.976) 1.691 16.741 ( 3.276 3.276 3.276) 5.675 16.898 ( -0.034 -0.034 -0.034) 0.059 17.222 ( 1.052 1.052 1.052) 1.823 17.650 ( -10.950 -10.950 -10.950) 18.966 17.897 ( 16.090 16.090 16.090) 27.869 18.584 ( 4.598 4.598 4.598) 7.965 19.238 ( 9.383 9.383 9.383) 16.252 20.079 ( -9.005 -9.005 -9.005) 15.597 20.495 ( 0.904 0.904 0.904) 1.565 20.645 ( 6.532 6.532 6.532) 11.313 20.837 ( -3.638 -3.638 -3.638) 6.301 21.025 ( -6.466 -6.466 -6.466) 11.200 21.160 ( 4.322 4.322 4.322) 7.486 21.418 ( -12.090 -12.090 -12.090) 20.940 21.901 ( 3.304 3.304 3.304) 5.722 22.121 ( 8.086 8.086 8.086) 14.006 22.261 ( -0.165 -0.165 -0.165) 0.286 22.522 ( 10.672 10.672 10.672) 18.484 22.647 ( -1.480 -1.480 -1.480) 2.564 22.692 ( 9.217 9.217 9.217) 15.965 22.911 ( 2.931 2.931 2.931) 5.076 22.940 ( 4.834 4.834 4.834) 8.373 23.065 ( 0.723 0.723 0.723) 1.253 23.218 ( 1.084 1.084 1.084) 1.877 23.350 ( 2.310 2.310 2.310) 4.002 23.671 ( -3.046 -3.046 -3.046) 5.276 23.801 ( -1.245 -1.245 -1.245) 2.157 23.868 ( -8.468 -8.468 -8.468) 14.667 24.016 ( -5.599 -5.599 -5.599) 9.698 24.306 ( -2.395 -2.395 -2.395) 4.149 24.362 ( -12.111 -12.111 -12.111) 20.976 24.452 ( -0.810 -0.810 -0.810) 1.403 24.889 ( -2.032 -2.032 -2.032) 3.520 24.957 ( 4.962 4.962 4.962) 8.594 25.193 ( -1.475 -1.475 -1.475) 2.555 25.254 ( -4.068 -4.068 -4.068) 7.045 25.349 ( -0.799 -0.799 -0.799) 1.384 25.407 ( 1.942 1.942 1.942) 3.364 25.447 ( -5.503 -5.503 -5.503) 9.532 25.581 ( -0.591 -0.591 -0.591) 1.023 25.623 ( 2.224 2.224 2.224) 3.852 25.711 ( 2.256 2.256 2.256) 3.908 25.763 ( -1.148 -1.148 -1.148) 1.988 25.822 ( 1.826 1.826 1.826) 3.162 26.271 ( 2.170 2.170 2.170) 3.759 26.331 ( 1.273 1.273 1.273) 2.205 26.350 ( 1.215 1.215 1.215) 2.105 26.396 ( 2.705 2.705 2.705) 4.685 26.944 ( -2.854 -2.854 -2.854) 4.944 26.987 ( -3.162 -3.162 -3.162) 5.477 27.069 ( -1.775 -1.775 -1.775) 3.075 27.163 ( -0.383 -0.383 -0.383) 0.664 27.222 ( 2.375 2.375 2.375) 4.114 27.282 ( 1.115 1.115 1.115) 1.931 27.394 ( -0.164 -0.164 -0.164) 0.285 27.431 ( 1.876 1.876 1.876) 3.249 27.488 ( -2.654 -2.654 -2.654) 4.598 27.514 ( 4.155 4.155 4.155) 7.196 27.585 ( -0.279 -0.279 -0.279) 0.483 27.675 ( 0.465 0.465 0.465) 0.805 29.420 ( 1.470 1.470 1.470) 2.547 29.553 ( -1.926 -1.926 -1.926) 3.335 29.596 ( -1.005 -1.005 -1.005) 1.740 29.661 ( -1.974 -1.974 -1.974) 3.418 30.026 ( 6.213 6.213 6.213) 10.760 30.044 ( 6.728 6.728 6.728) 11.654 30.235 ( 3.629 3.629 3.629) 6.286 30.782 ( -8.060 -8.060 -8.060) 13.961 30.951 ( -4.108 -4.108 -4.108) 7.115 31.092 ( -5.385 -5.385 -5.385) 9.328 31.199 ( -2.540 -2.540 -2.540) 4.399 31.245 ( -3.978 -3.978 -3.978) 6.890 32.813 ( 7.694 7.694 7.694) 13.327 32.851 ( 7.083 7.083 7.083) 12.269 32.856 ( 8.129 8.129 8.129) 14.080 32.939 ( 12.322 12.322 12.322) 21.343 32.945 ( 7.877 7.877 7.877) 13.644 34.242 ( -3.713 -3.713 -3.713) 6.431 34.424 ( -7.331 -7.331 -7.331) 12.698 34.559 ( -5.374 -5.374 -5.374) 9.309 34.733 ( -0.296 -0.296 -0.296) 0.512 34.738 ( -0.825 -0.825 -0.825) 1.429 34.868 ( -3.978 -3.978 -3.978) 6.890 34.879 ( 1.691 1.691 1.691) 2.929 35.073 ( -0.740 -0.740 -0.740) 1.283 35.367 ( -5.456 -5.456 -5.456) 9.450 35.394 ( 4.129 4.129 4.129) 7.152 35.500 ( 2.301 2.301 2.301) 3.986 35.504 ( -0.235 -0.235 -0.235) 0.407 35.828 ( 4.492 4.492 4.492) 7.780 35.846 ( 2.404 2.404 2.404) 4.163 36.229 ( -5.847 -5.847 -5.847) 10.128 36.258 ( -2.950 -2.950 -2.950) 5.110 36.465 ( -1.274 -1.274 -1.274) 2.206 36.466 ( -5.124 -5.124 -5.124) 8.874 36.592 ( -1.403 -1.403 -1.403) 2.430 ======================= Grid point 32 (8/10) ======================= q-point: ( 0.40 0.20 0.20) 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 7.330 3.676 3.676) 8.986 1.083 ( 2.966 1.769 1.769) 3.881 1.107 ( -0.097 0.145 0.145) 0.226 1.116 ( -0.349 0.336 0.336) 0.589 1.134 ( -0.548 -0.326 -0.326) 0.717 1.140 ( -0.729 -0.638 -0.638) 1.160 1.157 ( 1.100 -0.125 -0.125) 1.114 1.197 ( -2.495 -0.456 -0.456) 2.577 1.301 ( 2.316 2.247 2.247) 3.932 1.371 ( -2.958 -0.486 -0.486) 3.037 1.490 ( 7.349 1.741 1.741) 7.751 1.567 ( 1.506 1.088 1.088) 2.153 1.686 ( 2.398 1.253 1.253) 2.981 1.736 ( -1.509 0.269 0.269) 1.556 1.773 ( -0.284 -0.492 -0.492) 0.751 1.785 ( -2.314 -0.548 -0.548) 2.440 1.823 ( -2.200 -0.897 -0.897) 2.539 1.847 ( -4.283 -1.101 -1.101) 4.557 1.889 ( 5.087 2.442 2.442) 6.148 1.965 ( 2.561 -0.470 -0.470) 2.646 2.009 ( -4.584 -1.518 -1.518) 5.062 2.053 ( -2.963 -1.458 -1.458) 3.610 2.134 ( 0.779 1.027 1.027) 1.648 2.147 ( -0.685 -0.009 -0.009) 0.685 2.183 ( 0.147 -0.227 -0.227) 0.353 2.190 ( -0.544 -0.124 -0.124) 0.571 2.223 ( 0.355 -2.186 -2.186) 3.112 2.232 ( -1.371 -1.192 -1.192) 2.173 2.297 ( -0.700 0.131 0.131) 0.724 2.305 ( -1.129 -0.029 -0.029) 1.130 2.343 ( 1.612 0.693 0.693) 1.887 2.375 ( -1.673 0.031 0.031) 1.674 2.404 ( 1.840 1.150 1.150) 2.456 2.406 ( 1.340 0.679 0.679) 1.649 2.429 ( 0.151 0.441 0.441) 0.641 2.440 ( 0.109 0.352 0.352) 0.510 2.946 ( 2.726 0.604 0.604) 2.857 3.040 ( -2.758 -2.502 -2.502) 4.487 3.141 ( 9.441 -2.773 -2.773) 10.223 3.178 ( 15.016 -0.440 -0.440) 15.029 3.530 ( -20.440 1.820 1.820) 20.601 3.613 ( -23.738 -0.767 -0.767) 23.762 4.422 ( 22.140 10.083 10.083) 26.335 4.517 ( 24.825 -15.510 -15.510) 33.127 4.708 ( 5.901 14.447 14.447) 21.266 4.850 ( -1.242 0.516 0.516) 1.440 4.947 ( -11.929 20.905 20.905) 31.880 5.115 ( -16.456 -10.735 -10.735) 22.389 5.304 ( -3.808 5.760 5.760) 8.992 5.334 ( -6.483 5.186 5.186) 9.788 5.522 ( 14.692 2.825 2.825) 15.226 5.693 ( -2.042 -2.424 -2.424) 3.990 5.813 ( 22.393 5.304 5.304) 23.616 6.178 ( -11.596 0.387 0.387) 11.609 6.457 ( 1.705 1.515 1.515) 2.738 6.530 ( -2.878 3.082 3.082) 5.223 6.682 ( 6.323 2.000 2.000) 6.927 6.745 ( 1.106 1.525 1.525) 2.423 6.863 ( 7.013 2.085 2.085) 7.608 6.963 ( 0.100 0.397 0.397) 0.570 7.133 ( 12.074 9.590 9.590) 18.158 7.224 ( 2.707 6.564 6.564) 9.670 7.305 ( 6.856 3.469 3.469) 8.431 7.404 ( -4.475 0.193 0.193) 4.483 7.524 ( 2.945 6.282 6.282) 9.360 7.705 ( 6.688 -0.075 -0.075) 6.689 7.806 ( 1.179 -6.716 -6.716) 9.571 7.952 ( -17.580 -2.048 -2.048) 17.817 8.205 ( 7.095 2.518 2.518) 7.938 8.532 ( -5.056 -3.578 -3.578) 7.152 8.624 ( -6.487 -8.015 -8.015) 13.061 8.693 ( 9.875 -4.717 -4.717) 11.917 8.714 ( -16.481 2.125 2.125) 16.753 9.001 ( -13.972 0.121 0.121) 13.973 9.150 ( 2.412 -2.529 -2.529) 4.314 9.251 ( -7.723 -7.816 -7.816) 13.484 9.334 ( 12.895 1.606 1.606) 13.094 9.496 ( -2.167 -2.957 -2.957) 4.710 9.640 ( -0.526 -4.360 -4.360) 6.189 9.725 ( -5.749 -4.818 -4.818) 8.915 9.828 ( -0.381 -3.789 -3.789) 5.372 9.872 ( -0.707 -0.783 -0.783) 1.314 9.956 ( 4.766 -0.099 -0.099) 4.768 10.004 ( -4.382 -4.117 -4.117) 7.287 10.041 ( -5.553 -4.963 -4.963) 8.949 10.120 ( -10.744 -0.970 -0.970) 10.832 10.163 ( 1.264 -7.109 -7.109) 10.133 10.209 ( -3.717 -6.845 -6.845) 10.370 10.350 ( 1.846 -5.737 -5.737) 8.320 10.398 ( -2.897 -6.032 -6.032) 9.009 10.566 ( 7.377 -7.464 -7.464) 12.878 10.719 ( -8.601 -8.709 -8.709) 15.023 10.911 ( 5.198 5.757 5.757) 9.659 10.992 ( -1.623 6.186 6.186) 8.897 11.112 ( 4.005 9.257 9.257) 13.690 11.178 ( -0.800 9.956 9.956) 14.102 11.261 ( 3.129 7.055 7.055) 10.456 11.293 ( 0.849 1.108 1.108) 1.782 11.554 ( 8.165 1.021 1.021) 8.292 11.684 ( -7.453 4.906 4.906) 10.183 11.923 ( 2.340 3.557 3.557) 5.548 11.957 ( -1.278 3.263 3.263) 4.789 12.063 ( 4.704 -1.289 -1.289) 5.045 12.155 ( 4.231 -3.046 -3.046) 6.038 12.228 ( -2.416 -2.048 -2.048) 3.772 12.266 ( 4.392 -3.457 -3.457) 6.572 12.336 ( 0.694 0.924 0.924) 1.480 12.432 ( 0.019 3.378 3.378) 4.777 12.487 ( 4.391 2.719 2.719) 5.837 12.601 ( 5.931 -3.751 -3.751) 7.957 12.659 ( -9.020 -1.003 -1.003) 9.131 12.728 ( -5.590 -6.727 -6.727) 11.034 12.937 ( -1.402 2.154 2.154) 3.353 13.013 ( -6.570 0.597 0.597) 6.624 13.063 ( 0.176 -2.264 -2.264) 3.206 13.100 ( -3.719 -2.886 -2.886) 5.522 13.154 ( 2.694 -3.384 -3.384) 5.492 13.214 ( -3.154 -3.435 -3.435) 5.793 13.274 ( 1.819 -0.005 -0.005) 1.819 13.296 ( -0.033 -0.735 -0.735) 1.041 13.627 ( 0.541 4.072 4.072) 5.784 13.661 ( -2.191 3.109 3.109) 4.913 14.058 ( 14.260 10.374 10.374) 20.460 14.111 ( 4.986 -5.739 -5.739) 9.526 14.300 ( -5.577 -5.168 -5.168) 9.194 14.386 ( -11.717 6.767 6.767) 15.128 14.717 ( 10.246 -1.536 -1.536) 10.474 14.805 ( 7.324 0.586 0.586) 7.370 14.892 ( -3.424 0.318 0.318) 3.453 14.971 ( -8.479 -2.069 -2.069) 8.970 15.001 ( 3.883 3.416 3.416) 6.198 15.072 ( -3.763 0.002 0.002) 3.763 15.425 ( 5.137 -0.646 -0.646) 5.218 15.564 ( -9.064 -1.416 -1.416) 9.282 16.027 ( -0.007 -5.907 -5.907) 8.354 16.039 ( -1.085 -6.548 -6.548) 9.323 16.254 ( 1.348 0.922 0.922) 1.876 16.274 ( -0.553 -0.217 -0.217) 0.632 16.423 ( 0.541 -0.572 -0.572) 0.973 16.442 ( -1.808 -1.776 -1.776) 3.095 16.531 ( 0.757 -0.808 -0.808) 1.370 16.560 ( -2.007 0.083 0.083) 2.011 16.591 ( 0.631 -0.117 -0.117) 0.652 16.611 ( -1.348 -0.471 -0.471) 1.504 16.809 ( 3.566 2.778 2.778) 5.306 16.869 ( -2.674 2.369 2.369) 4.287 17.303 ( 6.773 -4.833 -4.833) 9.623 17.456 ( -9.359 -8.914 -8.914) 15.700 18.221 ( 16.732 16.750 16.750) 29.001 18.493 ( -11.443 14.495 14.495) 23.477 19.527 ( 18.017 -0.638 -0.638) 18.039 19.845 ( -15.234 -4.462 -4.462) 16.490 20.548 ( 4.708 -1.040 -1.040) 4.932 20.657 ( -5.766 -2.259 -2.259) 6.591 20.877 ( 7.508 6.952 6.952) 12.371 20.968 ( -0.727 -7.694 -7.694) 10.906 21.156 ( -2.767 6.393 6.393) 9.455 21.215 ( -8.241 -6.795 -6.795) 12.659 21.983 ( 7.751 -0.660 -0.660) 7.807 22.156 ( -9.073 -2.951 -2.951) 9.986 22.368 ( 13.081 4.415 4.415) 14.495 22.549 ( -6.276 4.319 4.319) 8.758 22.758 ( 10.109 10.951 10.951) 18.495 22.844 ( 0.966 7.135 7.135) 10.136 22.991 ( 6.330 2.468 2.468) 7.229 23.083 ( 5.039 2.053 2.053) 5.816 23.103 ( 4.406 2.180 2.180) 5.377 23.274 ( 10.403 -0.349 -0.349) 10.415 23.431 ( 1.592 -1.259 -1.259) 2.389 23.548 ( -12.476 0.987 0.987) 12.553 23.588 ( -6.264 -2.282 -2.282) 7.047 23.685 ( -14.364 0.265 0.265) 14.369 24.009 ( 1.717 -10.804 -10.804) 15.376 24.092 ( -9.956 -11.999 -11.999) 19.675 24.329 ( 3.856 -5.832 -5.832) 9.105 24.413 ( -3.902 -6.123 -6.123) 9.498 24.919 ( 5.159 1.063 1.063) 5.373 25.043 ( -4.357 3.121 3.121) 6.202 25.114 ( 4.034 3.852 3.852) 6.779 25.245 ( -4.361 3.513 3.513) 6.611 25.288 ( 0.235 -4.767 -4.767) 6.746 25.348 ( -4.048 -5.405 -5.405) 8.649 25.492 ( 4.479 -1.832 -1.832) 5.175 25.555 ( -2.132 -1.023 -1.023) 2.576 25.645 ( 1.278 3.104 3.104) 4.572 25.689 ( -3.127 1.728 1.728) 3.968 25.797 ( 2.910 0.298 0.298) 2.941 25.834 ( -0.775 0.833 0.833) 1.410 26.309 ( 1.828 2.841 2.841) 4.414 26.335 ( -0.842 2.411 2.411) 3.512 26.390 ( 2.620 1.937 1.937) 3.790 26.423 ( -0.380 2.903 2.903) 4.124 26.910 ( -0.047 -3.846 -3.846) 5.440 26.934 ( -2.286 -3.823 -3.823) 5.870 27.089 ( 2.771 -4.194 -4.194) 6.547 27.142 ( -2.210 -3.095 -3.095) 4.903 27.266 ( 2.244 3.645 3.645) 5.622 27.303 ( -0.556 2.245 2.245) 3.223 27.356 ( 0.448 1.166 1.166) 1.709 27.411 ( -3.793 -0.755 -0.755) 3.941 27.506 ( 3.401 0.203 0.203) 3.413 27.559 ( -2.198 0.343 0.343) 2.251 27.608 ( 4.420 2.085 2.085) 5.313 27.667 ( -1.710 0.921 0.921) 2.150 29.456 ( 2.265 1.169 1.169) 2.804 29.504 ( -2.790 0.224 0.224) 2.808 29.598 ( 1.132 -1.503 -1.503) 2.409 29.627 ( -1.740 -2.043 -2.043) 3.372 30.146 ( 5.818 6.815 6.815) 11.257 30.199 ( 4.413 5.253 5.253) 8.641 30.280 ( 6.153 5.417 5.417) 9.825 30.528 ( -15.764 0.327 0.327) 15.771 30.941 ( 1.741 -8.107 -8.107) 11.597 30.994 ( -3.876 -7.893 -7.893) 11.817 31.189 ( 0.715 -5.807 -5.807) 8.243 31.209 ( -1.232 -6.698 -6.698) 9.552 32.844 ( 0.860 11.404 11.404) 16.151 32.860 ( -0.766 12.102 12.102) 17.131 32.975 ( 1.849 14.990 14.990) 21.280 32.986 ( 1.921 13.128 13.128) 18.665 33.514 ( 33.152 0.406 0.406) 33.157 34.074 ( -23.714 -2.540 -2.540) 23.985 34.306 ( 4.385 -7.590 -7.590) 11.595 34.435 ( -7.476 -7.059 -7.059) 12.471 34.715 ( -0.917 -0.407 -0.407) 1.083 34.717 ( -0.986 -0.679 -0.679) 1.376 34.886 ( 3.950 -7.797 -7.797) 11.713 34.914 ( 1.246 -1.446 -1.446) 2.394 35.062 ( 1.109 1.471 1.471) 2.357 35.180 ( -10.647 -4.745 -4.745) 12.586 35.447 ( 1.733 5.442 5.442) 7.888 35.480 ( -1.755 3.526 3.526) 5.287 35.653 ( 10.543 4.491 4.491) 12.308 35.811 ( -5.096 3.703 3.703) 7.307 36.013 ( 10.749 -3.874 -3.874) 12.064 36.157 ( -4.094 -8.569 -8.569) 12.792 36.195 ( 0.403 -8.587 -8.587) 12.150 36.326 ( -9.516 -3.519 -3.519) 10.738 36.471 ( 1.846 1.418 1.418) 2.725 36.529 ( -4.021 0.173 0.173) 4.028 ======================= Grid point 37 (9/10) ======================= q-point: ( 0.40 0.40 0.20) 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 2.163 2.163 2.719) 4.093 1.101 ( 0.218 0.218 0.606) 0.680 1.109 ( -0.338 -0.338 0.307) 0.568 1.113 ( -0.311 -0.311 0.209) 0.487 1.137 ( 0.328 0.328 -0.255) 0.530 1.137 ( 0.252 0.252 -0.040) 0.359 1.157 ( 0.558 0.558 -0.665) 1.032 1.181 ( -1.263 -1.263 -1.224) 2.165 1.341 ( -0.544 -0.544 8.250) 8.286 1.353 ( -0.425 -0.425 9.573) 9.592 1.493 ( 3.526 3.526 7.476) 8.986 1.590 ( -2.178 -2.178 3.657) 4.781 1.693 ( 0.617 0.617 1.692) 1.904 1.725 ( -2.236 -2.236 0.414) 3.189 1.751 ( -0.549 -0.549 -1.958) 2.106 1.771 ( -2.534 -2.534 -0.731) 3.657 1.782 ( 0.036 0.036 -0.997) 0.998 1.802 ( -2.078 -2.078 1.132) 3.149 1.899 ( 0.404 0.404 0.567) 0.805 1.933 ( -3.286 -3.286 1.270) 4.818 2.011 ( 3.779 3.779 -6.424) 8.356 2.057 ( -0.518 -0.518 -4.881) 4.936 2.138 ( -0.574 -0.574 0.214) 0.839 2.144 ( -0.738 -0.738 1.520) 1.844 2.178 ( -0.217 -0.217 0.177) 0.354 2.186 ( -1.281 -1.281 -0.569) 1.898 2.210 ( 0.571 0.571 -2.038) 2.192 2.213 ( 0.074 0.074 -2.829) 2.831 2.290 ( -0.164 -0.164 -1.261) 1.282 2.296 ( -0.466 -0.466 -1.582) 1.714 2.347 ( -0.185 -0.185 0.703) 0.750 2.360 ( -1.211 -1.211 0.508) 1.787 2.430 ( 1.403 1.403 -0.119) 1.987 2.434 ( 0.970 0.970 -0.402) 1.430 2.439 ( 0.421 0.421 -0.435) 0.738 2.448 ( 0.073 0.073 -0.430) 0.442 2.999 ( 0.216 0.216 1.158) 1.197 3.029 ( 2.513 2.513 7.028) 7.875 3.043 ( 1.803 1.803 4.431) 5.112 3.250 ( -12.426 -12.426 12.602) 21.624 3.500 ( 22.839 22.839 -10.905) 34.091 3.974 ( -1.788 -1.788 -12.883) 13.129 4.064 ( 2.045 2.045 -22.302) 22.489 4.542 ( -16.967 -16.967 -4.640) 24.439 4.726 ( -2.225 -2.225 0.445) 3.177 4.804 ( -6.233 -6.233 6.470) 10.934 5.094 ( 19.238 19.238 20.422) 34.019 5.310 ( 5.035 5.035 7.377) 10.253 5.355 ( 2.387 2.387 5.615) 6.552 5.439 ( -0.472 -0.472 1.905) 2.018 5.601 ( 1.827 1.827 7.656) 8.080 5.635 ( 0.197 0.197 11.399) 11.403 6.053 ( 15.161 15.161 1.872) 21.522 6.214 ( 3.006 3.006 2.122) 4.752 6.403 ( -4.273 -4.273 11.359) 12.866 6.507 ( -7.440 -7.440 10.126) 14.603 6.760 ( 8.950 8.950 -0.197) 12.659 6.881 ( 6.627 6.627 -5.874) 11.061 6.905 ( 2.209 2.209 0.137) 3.126 7.001 ( 0.520 0.520 -4.888) 4.943 7.255 ( 5.390 5.390 9.975) 12.554 7.294 ( 1.480 1.480 7.234) 7.530 7.396 ( 2.181 2.181 1.998) 3.675 7.418 ( 0.121 0.121 -0.281) 0.329 7.556 ( 2.761 2.761 -5.777) 6.973 7.707 ( -1.943 -1.943 -4.132) 4.962 7.844 ( 7.199 7.199 6.821) 12.254 7.952 ( -2.063 -2.063 -2.450) 3.810 8.159 ( -3.026 -3.026 -2.646) 5.032 8.308 ( -14.683 -14.683 -19.143) 28.243 8.495 ( 1.791 1.791 -4.668) 5.311 8.640 ( -5.051 -5.051 2.436) 7.547 8.735 ( -1.481 -1.481 3.715) 4.265 8.843 ( -13.793 -13.793 6.668) 20.615 9.119 ( 3.238 3.238 3.924) 6.030 9.195 ( 0.080 0.080 6.407) 6.408 9.421 ( 7.952 7.952 -5.857) 12.680 9.507 ( 3.833 3.833 -10.849) 12.128 9.564 ( -3.893 -3.893 -13.069) 14.181 9.656 ( -3.352 -3.352 -2.762) 5.487 9.713 ( -5.486 -5.486 -6.043) 9.834 9.780 ( -11.134 -11.134 -6.603) 17.075 9.900 ( 1.807 1.807 -4.564) 5.231 9.974 ( -1.147 -1.147 -2.425) 2.917 10.004 ( -0.932 -0.932 -2.566) 2.884 10.031 ( -2.562 -2.562 -2.886) 4.631 10.111 ( -0.462 -0.462 -3.247) 3.312 10.160 ( -2.450 -2.450 0.031) 3.465 10.214 ( -3.705 -3.705 0.592) 5.273 10.262 ( -5.414 -5.414 -1.404) 7.784 10.542 ( 2.049 2.049 -17.863) 18.097 10.602 ( -4.293 -4.293 -16.851) 17.911 11.019 ( 5.398 5.398 7.806) 10.918 11.069 ( 1.252 1.252 8.446) 8.630 11.211 ( 1.688 1.688 5.095) 5.627 11.248 ( -2.349 -2.349 3.712) 4.982 11.379 ( 8.927 8.927 15.243) 19.791 11.437 ( 5.561 5.561 17.131) 18.850 11.575 ( 2.575 2.575 6.179) 7.172 11.672 ( -4.943 -4.943 11.164) 13.172 12.037 ( 4.968 4.968 -4.152) 8.161 12.058 ( 3.270 3.270 -2.888) 5.452 12.065 ( 2.637 2.637 -2.997) 4.784 12.128 ( 0.130 0.130 -4.635) 4.639 12.169 ( -1.794 -1.794 -2.505) 3.565 12.209 ( -0.244 -0.244 -8.589) 8.596 12.290 ( -3.466 -3.466 -3.530) 6.040 12.394 ( -9.237 -9.237 -5.309) 14.101 12.555 ( 3.432 3.432 2.675) 5.542 12.586 ( 0.515 0.515 -0.012) 0.729 12.637 ( 5.317 5.317 -1.329) 7.636 12.721 ( -0.761 -0.761 2.244) 2.488 12.938 ( -1.836 -1.836 -3.145) 4.078 12.969 ( -3.934 -3.934 -1.842) 5.861 13.019 ( -0.060 -0.060 4.760) 4.761 13.049 ( -2.312 -2.312 2.427) 4.072 13.101 ( -0.930 -0.930 -1.955) 2.355 13.137 ( -3.937 -3.937 -1.686) 5.818 13.274 ( 0.612 0.612 0.288) 0.912 13.289 ( -0.700 -0.700 -0.215) 1.013 13.698 ( 4.305 4.305 1.855) 6.365 13.743 ( 1.729 1.729 0.667) 2.535 14.041 ( 0.739 0.739 -9.189) 9.248 14.143 ( -7.159 -7.159 -6.260) 11.903 14.320 ( 12.887 12.887 7.854) 19.846 14.535 ( -0.265 -0.265 5.056) 5.070 14.596 ( -0.063 -0.063 8.799) 8.800 14.774 ( -9.461 -9.461 6.012) 14.668 14.911 ( 6.134 6.134 -4.889) 9.957 14.994 ( 0.483 0.483 -2.891) 2.970 15.032 ( -0.305 -0.305 -1.767) 1.819 15.052 ( -1.074 -1.074 -2.228) 2.696 15.437 ( 2.492 2.492 4.289) 5.551 15.508 ( -4.248 -4.248 3.242) 6.826 15.947 ( -1.482 -1.482 -7.371) 7.664 15.959 ( -2.422 -2.422 -7.846) 8.561 16.262 ( 0.421 0.421 1.343) 1.469 16.270 ( -0.323 -0.323 0.667) 0.808 16.407 ( -0.819 -0.819 -3.324) 3.520 16.409 ( -1.168 -1.168 -3.453) 3.828 16.537 ( 1.378 1.378 1.292) 2.338 16.567 ( -0.422 -0.422 1.863) 1.956 16.574 ( -0.343 -0.343 1.111) 1.213 16.594 ( -1.253 -1.253 0.935) 2.003 16.865 ( 2.665 2.665 1.840) 4.194 16.894 ( -0.156 -0.156 2.343) 2.353 17.260 ( 0.642 0.642 -9.640) 9.683 17.319 ( -5.360 -5.360 -10.763) 13.165 18.517 ( 12.874 12.874 22.393) 28.861 18.649 ( 0.222 0.222 23.567) 23.569 19.570 ( 5.934 5.934 -4.184) 9.377 19.719 ( -8.437 -8.437 -2.622) 12.216 20.584 ( 4.751 4.751 -7.362) 9.967 20.664 ( 0.572 0.572 -9.783) 9.816 20.789 ( -5.429 -5.429 -10.686) 13.158 20.865 ( -8.026 -8.026 -10.012) 15.136 21.217 ( 7.882 7.882 12.049) 16.415 21.298 ( 2.237 2.237 13.695) 14.056 21.930 ( -0.512 -0.512 4.042) 4.107 22.024 ( -8.597 -8.597 2.557) 12.424 22.544 ( 9.589 9.589 -2.405) 13.773 22.633 ( 0.791 0.791 -0.858) 1.409 22.948 ( 8.132 8.132 7.725) 13.854 23.002 ( 6.539 6.539 0.172) 9.249 23.050 ( 3.569 3.569 7.507) 9.047 23.141 ( 3.004 3.004 1.560) 4.525 23.163 ( 3.489 3.489 2.103) 5.364 23.287 ( 5.334 5.334 -0.654) 7.572 23.414 ( -2.926 -2.926 -4.107) 5.830 23.514 ( -5.025 -5.025 -2.065) 7.400 23.531 ( -1.684 -1.684 -1.012) 2.587 23.665 ( -6.672 -6.672 -0.649) 9.458 23.764 ( -9.010 -9.010 -2.320) 12.952 23.801 ( -11.091 -11.091 -1.796) 15.787 24.282 ( 0.424 0.424 -9.973) 9.991 24.322 ( -3.489 -3.489 -9.087) 10.340 24.978 ( 4.692 4.692 -0.076) 6.636 25.060 ( -2.328 -2.328 0.210) 3.298 25.185 ( -0.066 -0.066 -4.825) 4.826 25.230 ( 1.535 1.535 0.551) 2.240 25.250 ( 0.170 0.170 -1.786) 1.802 25.328 ( -0.256 -0.256 3.332) 3.351 25.452 ( -0.290 -0.290 3.589) 3.612 25.505 ( -3.786 -3.786 3.106) 6.190 25.689 ( 1.617 1.617 2.167) 3.151 25.706 ( -0.082 -0.082 3.046) 3.049 25.814 ( 1.415 1.415 -2.635) 3.308 25.838 ( -0.688 -0.688 -1.886) 2.122 26.353 ( 1.668 1.668 4.171) 4.792 26.366 ( 0.420 0.420 4.199) 4.241 26.443 ( 3.207 3.207 0.967) 4.637 26.471 ( 0.964 0.964 1.551) 2.064 26.845 ( -1.625 -1.625 -2.272) 3.232 26.864 ( -3.050 -3.050 -2.504) 4.988 27.054 ( 0.179 0.179 -9.135) 9.139 27.084 ( -2.747 -2.747 -8.475) 9.323 27.329 ( 2.351 2.351 3.252) 4.651 27.340 ( 2.001 2.001 2.641) 3.871 27.366 ( 0.571 0.571 2.853) 2.965 27.412 ( -1.625 -1.625 4.119) 4.717 27.489 ( 0.612 0.612 2.926) 3.051 27.530 ( -2.663 -2.663 3.149) 4.909 27.665 ( 2.615 2.615 -2.368) 4.391 27.687 ( 0.326 0.326 -2.555) 2.596 29.482 ( 1.399 1.399 1.224) 2.326 29.503 ( -0.611 -0.611 0.734) 1.134 29.579 ( -0.102 -0.102 -0.993) 1.004 29.594 ( -1.402 -1.402 -1.508) 2.491 30.279 ( 5.877 5.877 7.656) 11.301 30.307 ( 3.866 3.866 5.485) 7.745 30.387 ( 6.431 6.431 5.735) 10.752 30.507 ( -3.830 -3.830 1.402) 5.596 30.773 ( -5.638 -5.638 -1.417) 8.098 30.811 ( -8.304 -8.304 -2.227) 11.953 31.139 ( -0.455 -0.455 -13.857) 13.872 31.148 ( -1.282 -1.282 -14.457) 14.571 32.899 ( 0.551 0.551 25.105) 25.117 32.904 ( 0.049 0.049 25.695) 25.695 33.345 ( 15.517 15.517 0.807) 21.959 33.457 ( 14.370 14.370 -1.583) 20.384 33.540 ( 12.518 12.518 2.872) 17.935 33.942 ( -15.028 -15.028 -0.499) 21.258 34.183 ( -1.475 -1.475 -9.171) 9.406 34.276 ( -8.779 -8.779 -8.535) 15.066 34.702 ( -0.149 -0.149 -2.302) 2.311 34.719 ( -0.208 -0.208 -2.742) 2.758 34.768 ( -1.488 -1.488 -7.711) 7.994 34.846 ( -5.932 -5.932 -6.964) 10.903 35.079 ( 0.652 0.652 7.506) 7.562 35.102 ( -2.377 -2.377 6.036) 6.909 35.534 ( 2.695 2.695 5.535) 6.720 35.541 ( 2.321 2.321 6.162) 6.981 35.757 ( 5.281 5.281 0.670) 7.498 35.844 ( -3.130 -3.130 -1.514) 4.678 35.962 ( 1.514 1.514 -13.615) 13.782 36.035 ( -3.915 -3.915 -15.536) 16.493 36.123 ( 2.184 2.184 1.781) 3.566 36.236 ( -6.452 -6.452 -0.783) 9.158 36.469 ( -0.363 -0.363 2.259) 2.316 36.492 ( -2.718 -2.718 1.478) 4.119 ======================= Grid point 62 (10/10) ======================= q-point: ( 0.40 0.40 0.40) 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.435 0.435 0.435) 0.753 1.108 ( 0.304 0.304 0.304) 0.527 1.109 ( 0.276 0.276 0.276) 0.478 1.115 ( -0.166 -0.166 -0.166) 0.288 1.141 ( 0.319 0.319 0.319) 0.552 1.145 ( 0.006 0.006 0.006) 0.010 1.146 ( 0.239 0.239 0.239) 0.414 1.160 ( -0.932 -0.932 -0.932) 1.614 1.483 ( 6.702 6.702 6.702) 11.609 1.542 ( 4.456 4.456 4.456) 7.719 1.594 ( 1.176 1.176 1.176) 2.037 1.653 ( 5.861 5.861 5.861) 10.151 1.670 ( -2.848 -2.848 -2.848) 4.933 1.731 ( -0.606 -0.606 -0.606) 1.050 1.734 ( -0.319 -0.319 -0.319) 0.553 1.750 ( -1.182 -1.182 -1.182) 2.048 1.768 ( 1.284 1.284 1.284) 2.224 1.821 ( -1.201 -1.201 -1.201) 2.081 1.902 ( 0.459 0.459 0.459) 0.794 1.913 ( 0.110 0.110 0.110) 0.190 1.950 ( -1.705 -1.705 -1.705) 2.954 1.958 ( -2.295 -2.295 -2.295) 3.975 2.085 ( -4.891 -4.891 -4.891) 8.471 2.095 ( -4.965 -4.965 -4.965) 8.599 2.189 ( 0.418 0.418 0.418) 0.724 2.190 ( 0.201 0.201 0.201) 0.349 2.195 ( -0.067 -0.067 -0.067) 0.116 2.196 ( 0.090 0.090 0.090) 0.156 2.276 ( 0.539 0.539 0.539) 0.934 2.284 ( 0.140 0.140 0.140) 0.243 2.335 ( -0.951 -0.951 -0.951) 1.647 2.343 ( -1.475 -1.475 -1.475) 2.554 2.440 ( 0.810 0.810 0.810) 1.402 2.442 ( 0.430 0.430 0.430) 0.745 2.442 ( 0.576 0.576 0.576) 0.998 2.449 ( 0.075 0.075 0.075) 0.130 3.083 ( 7.382 7.382 7.382) 12.786 3.236 ( 7.810 7.810 7.810) 13.526 3.247 ( 7.841 7.841 7.841) 13.580 3.294 ( 7.349 7.349 7.349) 12.730 3.616 ( -5.742 -5.742 -5.742) 9.946 3.623 ( -5.736 -5.736 -5.736) 9.934 3.660 ( -6.449 -6.449 -6.449) 11.171 4.148 ( -27.871 -27.871 -27.871) 48.274 4.838 ( 8.550 8.550 8.550) 14.809 4.930 ( 1.707 1.707 1.707) 2.956 5.210 ( -4.898 -4.898 -4.898) 8.484 5.261 ( -7.711 -7.711 -7.711) 13.356 5.556 ( 21.784 21.784 21.784) 37.731 5.772 ( 10.914 10.914 10.914) 18.903 5.788 ( 8.615 8.615 8.615) 14.922 5.888 ( 2.838 2.838 2.838) 4.916 6.157 ( 15.533 15.533 15.533) 26.903 6.302 ( 6.463 6.463 6.463) 11.194 6.555 ( 0.578 0.578 0.578) 1.001 6.655 ( -3.788 -3.788 -3.788) 6.561 6.738 ( 4.751 4.751 4.751) 8.229 6.794 ( 2.043 2.043 2.043) 3.538 6.936 ( -1.290 -1.290 -1.290) 2.234 6.951 ( -0.412 -0.412 -0.412) 0.713 7.353 ( -1.204 -1.204 -1.204) 2.085 7.358 ( 3.698 3.698 3.698) 6.405 7.363 ( -5.343 -5.343 -5.343) 9.254 7.476 ( 3.940 3.940 3.940) 6.824 7.478 ( 5.374 5.374 5.374) 9.309 7.671 ( -4.079 -4.079 -4.079) 7.065 7.723 ( -14.433 -14.433 -14.433) 24.999 7.894 ( -18.731 -18.731 -18.731) 32.443 8.096 ( 13.174 13.174 13.174) 22.819 8.223 ( 5.338 5.338 5.338) 9.245 8.474 ( 4.268 4.268 4.268) 7.393 8.687 ( -6.536 -6.536 -6.536) 11.321 8.722 ( 2.101 2.101 2.101) 3.639 8.875 ( -6.081 -6.081 -6.081) 10.532 9.139 ( -2.379 -2.379 -2.379) 4.120 9.193 ( -7.243 -7.243 -7.243) 12.546 9.350 ( 3.930 3.930 3.930) 6.807 9.387 ( -0.318 -0.318 -0.318) 0.551 9.436 ( 5.066 5.066 5.066) 8.775 9.608 ( -4.809 -4.809 -4.809) 8.330 9.647 ( -2.311 -2.311 -2.311) 4.002 9.657 ( -5.794 -5.794 -5.794) 10.036 9.738 ( -6.361 -6.361 -6.361) 11.018 9.804 ( -8.904 -8.904 -8.904) 15.423 10.030 ( 3.628 3.628 3.628) 6.283 10.070 ( 2.096 2.096 2.096) 3.630 10.092 ( 1.462 1.462 1.462) 2.532 10.152 ( -0.575 -0.575 -0.575) 0.996 10.215 ( -2.688 -2.688 -2.688) 4.655 10.259 ( -3.134 -3.134 -3.134) 5.428 10.266 ( -4.336 -4.336 -4.336) 7.509 10.358 ( -8.344 -8.344 -8.344) 14.451 11.161 ( 6.533 6.533 6.533) 11.315 11.203 ( 3.957 3.957 3.957) 6.854 11.270 ( 1.495 1.495 1.495) 2.589 11.292 ( -0.046 -0.046 -0.046) 0.080 11.662 ( 7.618 7.618 7.618) 13.194 11.664 ( 12.459 12.459 12.459) 21.580 11.714 ( 5.767 5.767 5.767) 9.989 11.870 ( 1.721 1.721 1.721) 2.980 11.994 ( 0.926 0.926 0.926) 1.605 12.001 ( -0.277 -0.277 -0.277) 0.479 12.039 ( 0.255 0.255 0.255) 0.441 12.041 ( -4.780 -4.780 -4.780) 8.279 12.074 ( -0.017 -0.017 -0.017) 0.030 12.103 ( -3.886 -3.886 -3.886) 6.731 12.204 ( -5.207 -5.207 -5.207) 9.018 12.227 ( -10.065 -10.065 -10.065) 17.434 12.570 ( 2.340 2.340 2.340) 4.053 12.587 ( 1.226 1.226 1.226) 2.124 12.743 ( 6.223 6.223 6.223) 10.778 12.807 ( 3.084 3.084 3.084) 5.342 12.819 ( -5.963 -5.963 -5.963) 10.328 12.853 ( -6.007 -6.007 -6.007) 10.405 13.018 ( -2.099 -2.099 -2.099) 3.636 13.051 ( -4.117 -4.117 -4.117) 7.130 13.133 ( 3.766 3.766 3.766) 6.523 13.156 ( 2.212 2.212 2.212) 3.830 13.272 ( -0.529 -0.529 -0.529) 0.917 13.280 ( -0.578 -0.578 -0.578) 1.000 13.754 ( 2.885 2.885 2.885) 4.997 13.780 ( 2.358 2.358 2.358) 4.084 13.913 ( -2.122 -2.122 -2.122) 3.676 14.001 ( -7.997 -7.997 -7.997) 13.852 14.504 ( 10.821 10.821 10.821) 18.743 14.661 ( 1.605 1.605 1.605) 2.780 14.687 ( 3.504 3.504 3.504) 6.070 14.838 ( -4.763 -4.763 -4.763) 8.250 14.857 ( 2.484 2.484 2.484) 4.302 14.934 ( -0.382 -0.382 -0.382) 0.661 14.955 ( -2.852 -2.852 -2.852) 4.941 15.013 ( -3.313 -3.313 -3.313) 5.739 15.533 ( 5.084 5.084 5.084) 8.806 15.572 ( 2.007 2.007 2.007) 3.476 15.815 ( -4.574 -4.574 -4.574) 7.922 15.829 ( -5.174 -5.174 -5.174) 8.962 16.277 ( 0.650 0.650 0.650) 1.126 16.281 ( 0.429 0.429 0.429) 0.742 16.352 ( -2.036 -2.036 -2.036) 3.527 16.354 ( -2.049 -2.049 -2.049) 3.548 16.567 ( 1.648 1.648 1.648) 2.855 16.587 ( 0.470 0.470 0.470) 0.815 16.589 ( 0.195 0.195 0.195) 0.338 16.601 ( -0.269 -0.269 -0.269) 0.467 16.916 ( 3.198 3.198 3.198) 5.540 16.941 ( 1.555 1.555 1.555) 2.693 17.122 ( -3.780 -3.780 -3.780) 6.548 17.154 ( -6.231 -6.231 -6.231) 10.793 18.921 ( 17.577 17.577 17.577) 30.445 19.028 ( 10.642 10.642 10.642) 18.433 19.491 ( -0.782 -0.782 -0.782) 1.354 19.613 ( -8.838 -8.838 -8.838) 15.307 20.507 ( -0.167 -0.167 -0.167) 0.289 20.547 ( -2.233 -2.233 -2.233) 3.867 20.606 ( -6.345 -6.345 -6.345) 10.990 20.661 ( -9.424 -9.424 -9.424) 16.322 21.461 ( 11.877 11.877 11.877) 20.571 21.526 ( 7.599 7.599 7.599) 13.162 21.905 ( -3.690 -3.690 -3.690) 6.392 21.962 ( -7.463 -7.463 -7.463) 12.926 22.649 ( 10.208 10.208 10.208) 17.680 22.721 ( 5.346 5.346 5.346) 9.259 22.981 ( 2.478 2.478 2.478) 4.292 23.115 ( 6.016 6.016 6.016) 10.421 23.116 ( -3.669 -3.669 -3.669) 6.355 23.194 ( 2.954 2.954 2.954) 5.117 23.196 ( 4.494 4.494 4.494) 7.784 23.298 ( 1.328 1.328 1.328) 2.300 23.330 ( -4.391 -4.391 -4.391) 7.606 23.451 ( -4.098 -4.098 -4.098) 7.098 23.459 ( -3.982 -3.982 -3.982) 6.897 23.478 ( -13.627 -13.627 -13.627) 23.602 23.801 ( 3.897 3.897 3.897) 6.749 23.827 ( 1.874 1.874 1.874) 3.246 24.121 ( -4.582 -4.582 -4.582) 7.936 24.154 ( -6.967 -6.967 -6.967) 12.067 25.004 ( 2.724 2.724 2.724) 4.717 25.064 ( -1.585 -1.585 -1.585) 2.745 25.097 ( -1.386 -1.386 -1.386) 2.401 25.145 ( -4.371 -4.371 -4.371) 7.570 25.347 ( 5.940 5.940 5.940) 10.289 25.403 ( 2.098 2.098 2.098) 3.633 25.481 ( 0.560 0.560 0.560) 0.971 25.521 ( -1.695 -1.695 -1.695) 2.936 25.722 ( 1.668 1.668 1.668) 2.889 25.756 ( -0.219 -0.219 -0.219) 0.379 25.767 ( 0.266 0.266 0.266) 0.460 25.802 ( -1.803 -1.803 -1.803) 3.124 26.428 ( 2.838 2.838 2.838) 4.916 26.447 ( 1.821 1.821 1.821) 3.155 26.465 ( 2.501 2.501 2.501) 4.332 26.498 ( 0.429 0.429 0.429) 0.743 26.812 ( -0.682 -0.682 -0.682) 1.181 26.822 ( -1.545 -1.545 -1.545) 2.676 26.926 ( -3.455 -3.455 -3.455) 5.985 26.946 ( -5.224 -5.224 -5.224) 9.049 27.381 ( 2.277 2.277 2.277) 3.944 27.400 ( 1.289 1.289 1.289) 2.233 27.404 ( 3.039 3.039 3.039) 5.264 27.457 ( -0.447 -0.447 -0.447) 0.774 27.530 ( 1.839 1.839 1.839) 3.186 27.564 ( -0.439 -0.439 -0.439) 0.760 27.628 ( -0.708 -0.708 -0.708) 1.227 27.640 ( -1.664 -1.664 -1.664) 2.882 29.508 ( 1.296 1.296 1.296) 2.245 29.517 ( 0.492 0.492 0.492) 0.853 29.561 ( -0.688 -0.688 -0.688) 1.192 29.566 ( -1.175 -1.175 -1.175) 2.036 30.425 ( 6.208 6.208 6.208) 10.752 30.450 ( 8.433 8.433 8.433) 14.606 30.516 ( 6.322 6.322 6.322) 10.949 30.520 ( -0.137 -0.137 -0.137) 0.238 30.726 ( -4.209 -4.209 -4.209) 7.290 30.729 ( -6.170 -6.170 -6.170) 10.687 30.915 ( -7.222 -7.222 -7.222) 12.509 30.920 ( -6.989 -6.989 -6.989) 12.105 33.352 ( 9.843 9.843 9.843) 17.048 33.367 ( 11.148 11.148 11.148) 19.309 33.367 ( 9.905 9.905 9.905) 17.157 33.481 ( 9.815 9.815 9.815) 16.999 33.602 ( 6.258 6.258 6.258) 10.840 33.918 ( -9.780 -9.780 -9.780) 16.939 33.951 ( -6.644 -6.644 -6.644) 11.508 34.071 ( -11.776 -11.776 -11.776) 20.397 34.658 ( -1.709 -1.709 -1.709) 2.960 34.658 ( -2.074 -2.074 -2.074) 3.592 34.671 ( -1.873 -1.873 -1.873) 3.244 34.713 ( -6.120 -6.120 -6.120) 10.600 35.216 ( 5.748 5.748 5.748) 9.956 35.220 ( 5.176 5.176 5.176) 8.966 35.592 ( 0.210 0.210 0.210) 0.363 35.658 ( 4.606 4.606 4.606) 7.978 35.672 ( -9.391 -9.391 -9.391) 16.266 35.762 ( -6.962 -6.962 -6.962) 12.059 35.821 ( 1.698 1.698 1.698) 2.941 35.859 ( -2.009 -2.009 -2.009) 3.480 36.199 ( 5.065 5.065 5.065) 8.773 36.245 ( 0.616 0.616 0.616) 1.066 36.450 ( -2.666 -2.666 -2.666) 4.617 36.456 ( -3.541 -3.541 -3.541) 6.133 =================== 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 3/30000 10.0 29.702 29.702 29.702 0.000 0.000 0.000 3/30000 20.0 7.095 7.095 7.095 -0.000 -0.000 0.000 3/30000 30.0 3.869 3.869 3.869 -0.000 -0.000 0.000 3/30000 40.0 2.794 2.794 2.794 -0.000 -0.000 0.000 3/30000 50.0 2.353 2.353 2.353 -0.000 -0.000 0.000 3/30000 60.0 2.141 2.141 2.141 -0.000 -0.000 0.000 3/30000 70.0 2.022 2.022 2.022 -0.000 -0.000 0.000 3/30000 80.0 1.943 1.943 1.943 -0.000 -0.000 0.000 3/30000 90.0 1.883 1.883 1.883 -0.000 -0.000 0.000 3/30000 100.0 1.832 1.832 1.832 -0.000 -0.000 0.000 3/30000 110.0 1.785 1.785 1.785 -0.000 -0.000 0.000 3/30000 120.0 1.740 1.740 1.740 -0.000 -0.000 0.000 3/30000 130.0 1.696 1.696 1.696 -0.000 -0.000 0.000 3/30000 140.0 1.653 1.653 1.653 -0.000 -0.000 0.000 3/30000 150.0 1.610 1.610 1.610 -0.000 -0.000 0.000 3/30000 160.0 1.568 1.568 1.568 -0.000 -0.000 0.000 3/30000 170.0 1.527 1.527 1.527 -0.000 -0.000 0.000 3/30000 180.0 1.487 1.487 1.487 -0.000 -0.000 0.000 3/30000 190.0 1.447 1.447 1.447 -0.000 -0.000 0.000 3/30000 200.0 1.410 1.410 1.410 -0.000 -0.000 0.000 3/30000 210.0 1.373 1.373 1.373 -0.000 -0.000 0.000 3/30000 220.0 1.338 1.338 1.338 -0.000 -0.000 0.000 3/30000 230.0 1.305 1.305 1.305 -0.000 -0.000 0.000 3/30000 240.0 1.273 1.273 1.273 -0.000 -0.000 0.000 3/30000 250.0 1.242 1.242 1.242 -0.000 -0.000 0.000 3/30000 260.0 1.213 1.213 1.213 -0.000 -0.000 0.000 3/30000 270.0 1.184 1.184 1.184 -0.000 -0.000 0.000 3/30000 280.0 1.157 1.157 1.157 -0.000 -0.000 0.000 3/30000 290.0 1.132 1.132 1.132 -0.000 -0.000 0.000 3/30000 300.0 1.107 1.107 1.107 -0.000 -0.000 0.000 3/30000 310.0 1.083 1.083 1.083 -0.000 -0.000 0.000 3/30000 320.0 1.061 1.061 1.061 -0.000 -0.000 0.000 3/30000 330.0 1.039 1.039 1.039 -0.000 -0.000 0.000 3/30000 340.0 1.018 1.018 1.018 -0.000 -0.000 0.000 3/30000 350.0 0.998 0.998 0.998 -0.000 -0.000 0.000 3/30000 360.0 0.978 0.978 0.978 -0.000 -0.000 0.000 3/30000 370.0 0.960 0.960 0.960 -0.000 -0.000 0.000 3/30000 380.0 0.942 0.942 0.942 -0.000 -0.000 0.000 3/30000 390.0 0.924 0.924 0.924 -0.000 -0.000 0.000 3/30000 400.0 0.908 0.908 0.908 -0.000 -0.000 0.000 3/30000 410.0 0.892 0.892 0.892 -0.000 -0.000 0.000 3/30000 420.0 0.876 0.876 0.876 -0.000 -0.000 0.000 3/30000 430.0 0.861 0.861 0.861 -0.000 -0.000 0.000 3/30000 440.0 0.846 0.846 0.846 -0.000 -0.000 0.000 3/30000 450.0 0.832 0.832 0.832 -0.000 -0.000 0.000 3/30000 460.0 0.819 0.819 0.819 -0.000 -0.000 0.000 3/30000 470.0 0.805 0.805 0.805 -0.000 -0.000 0.000 3/30000 480.0 0.792 0.792 0.792 -0.000 -0.000 0.000 3/30000 490.0 0.780 0.780 0.780 -0.000 -0.000 0.000 3/30000 500.0 0.768 0.768 0.768 -0.000 -0.000 0.000 3/30000 510.0 0.756 0.756 0.756 -0.000 -0.000 0.000 3/30000 520.0 0.745 0.745 0.745 -0.000 -0.000 0.000 3/30000 530.0 0.734 0.734 0.734 -0.000 -0.000 0.000 3/30000 540.0 0.723 0.723 0.723 -0.000 -0.000 0.000 3/30000 550.0 0.712 0.712 0.712 -0.000 -0.000 0.000 3/30000 560.0 0.702 0.702 0.702 -0.000 -0.000 0.000 3/30000 570.0 0.692 0.692 0.692 -0.000 -0.000 0.000 3/30000 580.0 0.682 0.682 0.682 -0.000 -0.000 0.000 3/30000 590.0 0.673 0.673 0.673 -0.000 -0.000 0.000 3/30000 600.0 0.664 0.664 0.664 -0.000 -0.000 0.000 3/30000 610.0 0.655 0.655 0.655 -0.000 -0.000 0.000 3/30000 620.0 0.646 0.646 0.646 -0.000 -0.000 0.000 3/30000 630.0 0.638 0.638 0.638 -0.000 -0.000 0.000 3/30000 640.0 0.629 0.629 0.629 -0.000 -0.000 0.000 3/30000 650.0 0.621 0.621 0.621 -0.000 -0.000 0.000 3/30000 660.0 0.613 0.613 0.613 -0.000 -0.000 0.000 3/30000 670.0 0.605 0.605 0.605 -0.000 -0.000 0.000 3/30000 680.0 0.598 0.598 0.598 -0.000 -0.000 0.000 3/30000 690.0 0.591 0.591 0.591 -0.000 -0.000 0.000 3/30000 700.0 0.583 0.583 0.583 -0.000 -0.000 0.000 3/30000 710.0 0.576 0.576 0.576 -0.000 -0.000 0.000 3/30000 720.0 0.569 0.569 0.569 -0.000 -0.000 0.000 3/30000 730.0 0.563 0.563 0.563 -0.000 -0.000 0.000 3/30000 740.0 0.556 0.556 0.556 -0.000 -0.000 0.000 3/30000 750.0 0.550 0.550 0.550 -0.000 -0.000 0.000 3/30000 760.0 0.543 0.543 0.543 -0.000 -0.000 0.000 3/30000 770.0 0.537 0.537 0.537 -0.000 -0.000 0.000 3/30000 780.0 0.531 0.531 0.531 -0.000 -0.000 0.000 3/30000 790.0 0.525 0.525 0.525 -0.000 -0.000 0.000 3/30000 800.0 0.520 0.520 0.520 -0.000 -0.000 0.000 3/30000 810.0 0.514 0.514 0.514 -0.000 -0.000 0.000 3/30000 820.0 0.508 0.508 0.508 -0.000 -0.000 0.000 3/30000 830.0 0.503 0.503 0.503 -0.000 -0.000 0.000 3/30000 840.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/30000 850.0 0.492 0.492 0.492 -0.000 -0.000 0.000 3/30000 860.0 0.487 0.487 0.487 -0.000 -0.000 0.000 3/30000 870.0 0.482 0.482 0.482 -0.000 -0.000 0.000 3/30000 880.0 0.477 0.477 0.477 -0.000 -0.000 0.000 3/30000 890.0 0.473 0.473 0.473 -0.000 -0.000 0.000 3/30000 900.0 0.468 0.468 0.468 -0.000 -0.000 0.000 3/30000 910.0 0.463 0.463 0.463 -0.000 -0.000 0.000 3/30000 920.0 0.459 0.459 0.459 -0.000 -0.000 0.000 3/30000 930.0 0.454 0.454 0.454 -0.000 -0.000 0.000 3/30000 940.0 0.450 0.450 0.450 -0.000 -0.000 0.000 3/30000 950.0 0.445 0.445 0.445 -0.000 -0.000 0.000 3/30000 960.0 0.441 0.441 0.441 -0.000 -0.000 0.000 3/30000 970.0 0.437 0.437 0.437 -0.000 -0.000 0.000 3/30000 980.0 0.433 0.433 0.433 -0.000 -0.000 0.000 3/30000 990.0 0.429 0.429 0.429 -0.000 -0.000 0.000 3/30000 1000.0 0.425 0.425 0.425 -0.000 -0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:54:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|