----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:29:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.234609930000000 5.234609930000000 5.234609930000000 b 5.234609930000000 -5.234609930000000 5.234609930000000 c 5.234609930000000 5.234609930000000 -5.234609930000000 Atomic positions (fractional): *1 O 0.58536734038032 0.63604828488309 0.80267753930305 15.999 2 O 0.05068094450277 0.91463265961968 0.71731019892273 15.999 3 O 0.71731019892273 0.05068094450277 0.91463265961968 15.999 4 O 0.91463265961968 0.71731019892273 0.05068094450277 15.999 5 O 0.69732246069695 0.33337074558004 0.78268980107727 15.999 6 O 0.86395171511691 0.44931905549723 0.16662925441996 15.999 7 O 0.08536734038032 0.30267753930305 0.13604828488309 15.999 8 O 0.83337074558004 0.19732246069695 0.28268980107727 15.999 9 O 0.66662925441996 0.94931905549723 0.36395171511691 15.999 10 O 0.36395171511691 0.66662925441996 0.94931905549723 15.999 11 O 0.19732246069695 0.28268980107727 0.83337074558004 15.999 12 O 0.94931905549723 0.36395171511691 0.66662925441996 15.999 13 O 0.13604828488309 0.08536734038032 0.30267753930305 15.999 14 O 0.30267753930305 0.13604828488309 0.08536734038032 15.999 15 O 0.41463265961968 0.55068094450277 0.21731019892273 15.999 16 O 0.63604828488309 0.80267753930305 0.58536734038032 15.999 17 O 0.78268980107727 0.69732246069695 0.33337074558004 15.999 18 O 0.44931905549723 0.16662925441996 0.86395171511691 15.999 19 O 0.80267753930305 0.58536734038032 0.63604828488309 15.999 20 O 0.16662925441996 0.86395171511691 0.44931905549723 15.999 21 O 0.33337074558004 0.78268980107727 0.69732246069695 15.999 22 O 0.21731019892273 0.41463265961968 0.55068094450277 15.999 23 O 0.55068094450277 0.21731019892273 0.41463265961968 15.999 24 O 0.28268980107727 0.83337074558004 0.19732246069695 15.999 *25 Ge 0.75000000000000 0.37500000000000 0.62500000000000 72.640 26 Ge 0.62500000000000 0.75000000000000 0.37500000000000 72.640 27 Ge 0.87500000000000 0.25000000000000 0.12500000000000 72.640 28 Ge 0.12500000000000 0.87500000000000 0.25000000000000 72.640 29 Ge 0.37500000000000 0.62500000000000 0.75000000000000 72.640 30 Ge 0.25000000000000 0.12500000000000 0.87500000000000 72.640 *31 Bi 0.66741986418159 0.50000000000000 0.00000000000000 208.980 32 Bi 0.33258013581841 0.33258013581841 0.33258013581841 208.980 33 Bi 0.50000000000000 0.00000000000000 0.16741986418159 208.980 34 Bi 0.00000000000000 0.16741986418159 0.50000000000000 208.980 35 Bi 0.50000000000000 0.00000000000000 0.66741986418159 208.980 36 Bi 0.00000000000000 0.66741986418159 0.50000000000000 208.980 37 Bi 0.83258013581841 0.83258013581841 0.83258013581841 208.980 38 Bi 0.16741986418159 0.50000000000000 0.00000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.469219860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.469219860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.469219860000001 Atomic positions (fractional): *1 O 0.42667924190291 0.37599829740014 0.20936904298018 15.999 > 1 2 O 0.29063095701982 0.42667924190291 0.62400170259986 15.999 > 2 3 O 0.12400170259986 0.79063095701982 0.92667924190291 15.999 > 3 4 O 0.92667924190291 0.12400170259986 0.79063095701982 15.999 > 4 5 O 0.20936904298018 0.57332075809709 0.12400170259986 15.999 > 5 6 O 0.87599829740014 0.29063095701982 0.57332075809709 15.999 > 6 7 O 0.67667924190291 0.45936904298018 0.62599829740014 15.999 > 7 8 O 0.32332075809709 0.95936904298018 0.87400170259986 15.999 > 8 9 O 0.32332075809709 0.04063095701982 0.62599829740014 15.999 > 9 10 O 0.62599829740014 0.32332075809709 0.04063095701982 15.999 > 10 11 O 0.45936904298018 0.37400170259986 0.82332075809709 15.999 > 11 12 O 0.54063095701982 0.12599829740014 0.82332075809709 15.999 > 12 13 O 0.12599829740014 0.17667924190291 0.95936904298018 15.999 > 13 14 O 0.95936904298018 0.12599829740014 0.17667924190291 15.999 > 14 15 O 0.17667924190291 0.04063095701982 0.37400170259986 15.999 > 15 16 O 0.37599829740014 0.20936904298018 0.42667924190291 15.999 > 16 17 O 0.12400170259986 0.20936904298018 0.57332075809709 15.999 > 17 18 O 0.29063095701982 0.57332075809709 0.87599829740014 15.999 > 18 19 O 0.70936904298018 0.92667924190291 0.87599829740014 15.999 > 19 20 O 0.07332075809709 0.37599829740014 0.79063095701982 15.999 > 20 21 O 0.07332075809709 0.62400170259986 0.70936904298018 15.999 > 21 22 O 0.37400170259986 0.17667924190291 0.04063095701982 15.999 > 22 23 O 0.54063095701982 0.87400170259986 0.67667924190291 15.999 > 23 24 O 0.37400170259986 0.82332075809709 0.45936904298018 15.999 > 24 25 O 0.92667924190291 0.87599829740014 0.70936904298018 15.999 > 1 26 O 0.79063095701982 0.92667924190291 0.12400170259986 15.999 > 2 27 O 0.62400170259986 0.29063095701982 0.42667924190291 15.999 > 3 28 O 0.42667924190291 0.62400170259986 0.29063095701982 15.999 > 4 29 O 0.70936904298018 0.07332075809709 0.62400170259986 15.999 > 5 30 O 0.37599829740014 0.79063095701982 0.07332075809709 15.999 > 6 31 O 0.17667924190291 0.95936904298018 0.12599829740014 15.999 > 7 32 O 0.82332075809709 0.45936904298018 0.37400170259986 15.999 > 8 33 O 0.82332075809709 0.54063095701982 0.12599829740014 15.999 > 9 34 O 0.12599829740014 0.82332075809709 0.54063095701982 15.999 > 10 35 O 0.95936904298018 0.87400170259986 0.32332075809709 15.999 > 11 36 O 0.04063095701982 0.62599829740014 0.32332075809709 15.999 > 12 37 O 0.62599829740014 0.67667924190291 0.45936904298018 15.999 > 13 38 O 0.45936904298018 0.62599829740014 0.67667924190291 15.999 > 14 39 O 0.67667924190291 0.54063095701982 0.87400170259986 15.999 > 15 40 O 0.87599829740014 0.70936904298018 0.92667924190291 15.999 > 16 41 O 0.62400170259986 0.70936904298018 0.07332075809709 15.999 > 17 42 O 0.79063095701982 0.07332075809709 0.37599829740014 15.999 > 18 43 O 0.20936904298018 0.42667924190291 0.37599829740014 15.999 > 19 44 O 0.57332075809709 0.87599829740014 0.29063095701982 15.999 > 20 45 O 0.57332075809709 0.12400170259986 0.20936904298018 15.999 > 21 46 O 0.87400170259986 0.67667924190291 0.54063095701982 15.999 > 22 47 O 0.04063095701982 0.37400170259986 0.17667924190291 15.999 > 23 48 O 0.87400170259986 0.32332075809709 0.95936904298018 15.999 > 24 *49 Ge 0.62500000000000 0.00000000000000 0.75000000000000 72.640 > 25 50 Ge 0.25000000000000 0.12500000000000 0.50000000000000 72.640 > 26 51 Ge 0.75000000000000 0.37500000000000 0.50000000000000 72.640 > 27 52 Ge 0.00000000000000 0.25000000000000 0.87500000000000 72.640 > 28 53 Ge 0.50000000000000 0.25000000000000 0.12500000000000 72.640 > 29 54 Ge 0.37500000000000 0.50000000000000 0.75000000000000 72.640 > 30 55 Ge 0.12500000000000 0.50000000000000 0.25000000000000 72.640 > 25 56 Ge 0.75000000000000 0.62500000000000 0.00000000000000 72.640 > 26 57 Ge 0.25000000000000 0.87500000000000 0.00000000000000 72.640 > 27 58 Ge 0.50000000000000 0.75000000000000 0.37500000000000 72.640 > 28 59 Ge 0.00000000000000 0.75000000000000 0.62500000000000 72.640 > 29 60 Ge 0.87500000000000 0.00000000000000 0.25000000000000 72.640 > 30 *61 Bi 0.91629006790920 0.08370993209080 0.58370993209080 208.980 > 31 62 Bi 0.16629006790920 0.16629006790920 0.16629006790920 208.980 > 32 63 Bi 0.33370993209080 0.83370993209080 0.66629006790920 208.980 > 33 64 Bi 0.33370993209080 0.16629006790920 0.83370993209080 208.980 > 34 65 Bi 0.08370993209080 0.58370993209080 0.91629006790920 208.980 > 35 66 Bi 0.08370993209080 0.41629006790920 0.58370993209080 208.980 > 36 67 Bi 0.41629006790920 0.41629006790920 0.41629006790920 208.980 > 37 68 Bi 0.16629006790920 0.83370993209080 0.33370993209080 208.980 > 38 69 Bi 0.41629006790920 0.58370993209080 0.08370993209080 208.980 > 31 70 Bi 0.66629006790920 0.66629006790920 0.66629006790920 208.980 > 32 71 Bi 0.83370993209080 0.33370993209080 0.16629006790920 208.980 > 33 72 Bi 0.83370993209080 0.66629006790920 0.33370993209080 208.980 > 34 73 Bi 0.58370993209080 0.08370993209080 0.41629006790920 208.980 > 35 74 Bi 0.58370993209080 0.91629006790920 0.08370993209080 208.980 > 36 75 Bi 0.91629006790920 0.91629006790920 0.91629006790920 208.980 > 37 76 Bi 0.66629006790920 0.33370993209080 0.83370993209080 208.980 > 38 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.469219860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.469219860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.469219860000001 Atomic positions (fractional): *1 O 0.42667924190291 0.37599829740014 0.20936904298018 15.999 > 1 2 O 0.29063095701982 0.42667924190291 0.62400170259986 15.999 > 2 3 O 0.12400170259986 0.79063095701982 0.92667924190291 15.999 > 3 4 O 0.92667924190291 0.12400170259986 0.79063095701982 15.999 > 4 5 O 0.20936904298018 0.57332075809709 0.12400170259986 15.999 > 5 6 O 0.87599829740014 0.29063095701982 0.57332075809709 15.999 > 6 7 O 0.67667924190291 0.45936904298018 0.62599829740014 15.999 > 7 8 O 0.32332075809709 0.95936904298018 0.87400170259986 15.999 > 8 9 O 0.32332075809709 0.04063095701982 0.62599829740014 15.999 > 9 10 O 0.62599829740014 0.32332075809709 0.04063095701982 15.999 > 10 11 O 0.45936904298018 0.37400170259986 0.82332075809709 15.999 > 11 12 O 0.54063095701982 0.12599829740014 0.82332075809709 15.999 > 12 13 O 0.12599829740014 0.17667924190291 0.95936904298018 15.999 > 13 14 O 0.95936904298018 0.12599829740014 0.17667924190291 15.999 > 14 15 O 0.17667924190291 0.04063095701982 0.37400170259986 15.999 > 15 16 O 0.37599829740014 0.20936904298018 0.42667924190291 15.999 > 16 17 O 0.12400170259986 0.20936904298018 0.57332075809709 15.999 > 17 18 O 0.29063095701982 0.57332075809709 0.87599829740014 15.999 > 18 19 O 0.70936904298018 0.92667924190291 0.87599829740014 15.999 > 19 20 O 0.07332075809709 0.37599829740014 0.79063095701982 15.999 > 20 21 O 0.07332075809709 0.62400170259986 0.70936904298018 15.999 > 21 22 O 0.37400170259986 0.17667924190291 0.04063095701982 15.999 > 22 23 O 0.54063095701982 0.87400170259986 0.67667924190291 15.999 > 23 24 O 0.37400170259986 0.82332075809709 0.45936904298018 15.999 > 24 25 O 0.92667924190291 0.87599829740014 0.70936904298018 15.999 > 1 26 O 0.79063095701982 0.92667924190291 0.12400170259986 15.999 > 2 27 O 0.62400170259986 0.29063095701982 0.42667924190291 15.999 > 3 28 O 0.42667924190291 0.62400170259986 0.29063095701982 15.999 > 4 29 O 0.70936904298018 0.07332075809709 0.62400170259986 15.999 > 5 30 O 0.37599829740014 0.79063095701982 0.07332075809709 15.999 > 6 31 O 0.17667924190291 0.95936904298018 0.12599829740014 15.999 > 7 32 O 0.82332075809709 0.45936904298018 0.37400170259986 15.999 > 8 33 O 0.82332075809709 0.54063095701982 0.12599829740014 15.999 > 9 34 O 0.12599829740014 0.82332075809709 0.54063095701982 15.999 > 10 35 O 0.95936904298018 0.87400170259986 0.32332075809709 15.999 > 11 36 O 0.04063095701982 0.62599829740014 0.32332075809709 15.999 > 12 37 O 0.62599829740014 0.67667924190291 0.45936904298018 15.999 > 13 38 O 0.45936904298018 0.62599829740014 0.67667924190291 15.999 > 14 39 O 0.67667924190291 0.54063095701982 0.87400170259986 15.999 > 15 40 O 0.87599829740014 0.70936904298018 0.92667924190291 15.999 > 16 41 O 0.62400170259986 0.70936904298018 0.07332075809709 15.999 > 17 42 O 0.79063095701982 0.07332075809709 0.37599829740014 15.999 > 18 43 O 0.20936904298018 0.42667924190291 0.37599829740014 15.999 > 19 44 O 0.57332075809709 0.87599829740014 0.29063095701982 15.999 > 20 45 O 0.57332075809709 0.12400170259986 0.20936904298018 15.999 > 21 46 O 0.87400170259986 0.67667924190291 0.54063095701982 15.999 > 22 47 O 0.04063095701982 0.37400170259986 0.17667924190291 15.999 > 23 48 O 0.87400170259986 0.32332075809709 0.95936904298018 15.999 > 24 *49 Ge 0.62500000000000 0.00000000000000 0.75000000000000 72.640 > 25 50 Ge 0.25000000000000 0.12500000000000 0.50000000000000 72.640 > 26 51 Ge 0.75000000000000 0.37500000000000 0.50000000000000 72.640 > 27 52 Ge 0.00000000000000 0.25000000000000 0.87500000000000 72.640 > 28 53 Ge 0.50000000000000 0.25000000000000 0.12500000000000 72.640 > 29 54 Ge 0.37500000000000 0.50000000000000 0.75000000000000 72.640 > 30 55 Ge 0.12500000000000 0.50000000000000 0.25000000000000 72.640 > 25 56 Ge 0.75000000000000 0.62500000000000 0.00000000000000 72.640 > 26 57 Ge 0.25000000000000 0.87500000000000 0.00000000000000 72.640 > 27 58 Ge 0.50000000000000 0.75000000000000 0.37500000000000 72.640 > 28 59 Ge 0.00000000000000 0.75000000000000 0.62500000000000 72.640 > 29 60 Ge 0.87500000000000 0.00000000000000 0.25000000000000 72.640 > 30 *61 Bi 0.91629006790920 0.08370993209080 0.58370993209080 208.980 > 31 62 Bi 0.16629006790920 0.16629006790920 0.16629006790920 208.980 > 32 63 Bi 0.33370993209080 0.83370993209080 0.66629006790920 208.980 > 33 64 Bi 0.33370993209080 0.16629006790920 0.83370993209080 208.980 > 34 65 Bi 0.08370993209080 0.58370993209080 0.91629006790920 208.980 > 35 66 Bi 0.08370993209080 0.41629006790920 0.58370993209080 208.980 > 36 67 Bi 0.41629006790920 0.41629006790920 0.41629006790920 208.980 > 37 68 Bi 0.16629006790920 0.83370993209080 0.33370993209080 208.980 > 38 69 Bi 0.41629006790920 0.58370993209080 0.08370993209080 208.980 > 31 70 Bi 0.66629006790920 0.66629006790920 0.66629006790920 208.980 > 32 71 Bi 0.83370993209080 0.33370993209080 0.16629006790920 208.980 > 33 72 Bi 0.83370993209080 0.66629006790920 0.33370993209080 208.980 > 34 73 Bi 0.58370993209080 0.08370993209080 0.41629006790920 208.980 > 35 74 Bi 0.58370993209080 0.91629006790920 0.08370993209080 208.980 > 36 75 Bi 0.91629006790920 0.91629006790920 0.91629006790920 208.980 > 37 76 Bi 0.66629006790920 0.33370993209080 0.83370993209080 208.980 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7019126 0.0000000 0.0000000 0.0000000 4.7019126 0.0000000 0.0000000 0.0000000 4.7019126 -------------------------- Born effective charges -------------------------- 1 O -1.3601600 0.5516509 0.5478411 0.3620722 -2.6690619 0.0033113 0.4382506 -0.5873809 -3.0900014 2 O -3.0900014 -0.4382506 -0.5873809 -0.5478411 -1.3601600 -0.5516509 0.0033113 -0.3620722 -2.6690619 3 O -2.6690619 0.0033113 -0.3620722 -0.5873809 -3.0900014 -0.4382506 -0.5516509 -0.5478411 -1.3601600 4 O -1.3601600 -0.5516509 -0.5478411 -0.3620722 -2.6690619 0.0033113 -0.4382506 -0.5873809 -3.0900014 5 O -3.0900014 -0.4382506 0.5873809 -0.5478411 -1.3601600 0.5516509 -0.0033113 0.3620722 -2.6690619 6 O -2.6690619 -0.0033113 -0.3620722 0.5873809 -3.0900014 0.4382506 -0.5516509 0.5478411 -1.3601600 7 O -1.3601600 0.5478411 0.5516509 0.4382506 -3.0900014 -0.5873809 0.3620722 0.0033113 -2.6690619 8 O -1.3601600 -0.5478411 0.5516509 -0.4382506 -3.0900014 0.5873809 0.3620722 -0.0033113 -2.6690619 9 O -1.3601600 0.5478411 -0.5516509 0.4382506 -3.0900014 0.5873809 -0.3620722 -0.0033113 -2.6690619 10 O -2.6690619 -0.3620722 -0.0033113 -0.5516509 -1.3601600 0.5478411 0.5873809 0.4382506 -3.0900014 11 O -3.0900014 0.5873809 -0.4382506 -0.0033113 -2.6690619 0.3620722 -0.5478411 0.5516509 -1.3601600 12 O -3.0900014 0.5873809 0.4382506 -0.0033113 -2.6690619 -0.3620722 0.5478411 -0.5516509 -1.3601600 13 O -2.6690619 0.3620722 0.0033113 0.5516509 -1.3601600 0.5478411 -0.5873809 0.4382506 -3.0900014 14 O -3.0900014 -0.5873809 0.4382506 0.0033113 -2.6690619 0.3620722 0.5478411 0.5516509 -1.3601600 15 O -1.3601600 -0.5478411 -0.5516509 -0.4382506 -3.0900014 -0.5873809 -0.3620722 0.0033113 -2.6690619 16 O -2.6690619 0.0033113 0.3620722 -0.5873809 -3.0900014 0.4382506 0.5516509 0.5478411 -1.3601600 17 O -2.6690619 -0.0033113 0.3620722 0.5873809 -3.0900014 -0.4382506 0.5516509 -0.5478411 -1.3601600 18 O -3.0900014 0.4382506 0.5873809 0.5478411 -1.3601600 -0.5516509 -0.0033113 -0.3620722 -2.6690619 19 O -3.0900014 0.4382506 -0.5873809 0.5478411 -1.3601600 0.5516509 0.0033113 0.3620722 -2.6690619 20 O -1.3601600 -0.5516509 0.5478411 -0.3620722 -2.6690619 -0.0033113 0.4382506 0.5873809 -3.0900014 21 O -1.3601600 0.5516509 -0.5478411 0.3620722 -2.6690619 -0.0033113 -0.4382506 0.5873809 -3.0900014 22 O -2.6690619 -0.3620722 0.0033113 -0.5516509 -1.3601600 -0.5478411 -0.5873809 -0.4382506 -3.0900014 23 O -3.0900014 -0.5873809 -0.4382506 0.0033113 -2.6690619 -0.3620722 -0.5478411 -0.5516509 -1.3601600 24 O -2.6690619 0.3620722 -0.0033113 0.5516509 -1.3601600 -0.5478411 0.5873809 -0.4382506 -3.0900014 25 Ge 3.2282684 0.0000000 -0.0000000 0.0000000 3.8809121 -0.0625677 -0.0000000 0.0625677 3.8809121 26 Ge 3.8809121 0.0000000 0.0625677 0.0000000 3.2282684 -0.0000000 -0.0625677 -0.0000000 3.8809121 27 Ge 3.8809121 0.0000000 -0.0625677 0.0000000 3.2282684 -0.0000000 0.0625677 -0.0000000 3.8809121 28 Ge 3.8809121 0.0625677 -0.0000000 -0.0625677 3.8809121 -0.0000000 -0.0000000 -0.0000000 3.2282684 29 Ge 3.8809121 -0.0625677 -0.0000000 0.0625677 3.8809121 -0.0000000 -0.0000000 -0.0000000 3.2282684 30 Ge 3.2282684 0.0000000 -0.0000000 0.0000000 3.8809121 0.0625677 -0.0000000 -0.0625677 3.8809121 31 Bi 4.3717001 0.3681936 0.3647658 0.3647658 4.3717001 -0.3681936 0.3681936 -0.3647658 4.3717001 32 Bi 4.3717001 -0.3647658 -0.3681936 -0.3681936 4.3717001 -0.3647658 -0.3647658 -0.3681936 4.3717001 33 Bi 4.3717001 -0.3647658 0.3681936 -0.3681936 4.3717001 0.3647658 0.3647658 0.3681936 4.3717001 34 Bi 4.3717001 0.3647658 -0.3681936 0.3681936 4.3717001 0.3647658 -0.3647658 0.3681936 4.3717001 35 Bi 4.3717001 -0.3681936 0.3647658 -0.3647658 4.3717001 0.3681936 0.3681936 0.3647658 4.3717001 36 Bi 4.3717001 0.3681936 -0.3647658 0.3647658 4.3717001 0.3681936 -0.3681936 0.3647658 4.3717001 37 Bi 4.3717001 -0.3681936 -0.3647658 -0.3647658 4.3717001 -0.3681936 -0.3681936 -0.3647658 4.3717001 38 Bi 4.3717001 0.3647658 0.3681936 0.3681936 4.3717001 -0.3647658 0.3647658 -0.3681936 4.3717001 ---------------------------------------------------------------------------- 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: 228/228 Permutation basis: 15981/15981 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 561 Number of blocks in projector: 561 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: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 202 Use standard eigh solver. Tree of FC basis block matrices: - (561, 546), data: False |-- (202, 196), data: True |-- (359, 350), data: True ----- Solver_atoms: 1 -- 76 / 76 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.249 Solver_block: 200 / 240 - Time: 0.257 Solver_block: 240 / 240 - Time: 0.115 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.627 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 228/228 Permutation basis: 15981/15981 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 561 Number of blocks in projector: 561 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: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 202 Use standard eigh solver. Tree of FC basis block matrices: - (561, 546), data: False |-- (202, 196), data: True |-- (359, 350), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:29:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:55]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.234609930000000 5.234609930000000 5.234609930000000 b 5.234609930000000 -5.234609930000000 5.234609930000000 c 5.234609930000000 5.234609930000000 -5.234609930000000 Atomic positions (fractional): 1 O 0.58536734038032 0.63604828488309 0.80267753930305 15.999 2 O 0.05068094450277 0.91463265961968 0.71731019892273 15.999 3 O 0.71731019892273 0.05068094450277 0.91463265961968 15.999 4 O 0.91463265961968 0.71731019892273 0.05068094450277 15.999 5 O 0.69732246069695 0.33337074558004 0.78268980107727 15.999 6 O 0.86395171511691 0.44931905549723 0.16662925441996 15.999 7 O 0.08536734038032 0.30267753930305 0.13604828488309 15.999 8 O 0.83337074558004 0.19732246069695 0.28268980107727 15.999 9 O 0.66662925441996 0.94931905549723 0.36395171511691 15.999 10 O 0.36395171511691 0.66662925441996 0.94931905549723 15.999 11 O 0.19732246069695 0.28268980107727 0.83337074558004 15.999 12 O 0.94931905549723 0.36395171511691 0.66662925441996 15.999 13 O 0.13604828488309 0.08536734038032 0.30267753930305 15.999 14 O 0.30267753930305 0.13604828488309 0.08536734038032 15.999 15 O 0.41463265961968 0.55068094450277 0.21731019892273 15.999 16 O 0.63604828488309 0.80267753930305 0.58536734038032 15.999 17 O 0.78268980107727 0.69732246069695 0.33337074558004 15.999 18 O 0.44931905549723 0.16662925441996 0.86395171511691 15.999 19 O 0.80267753930305 0.58536734038032 0.63604828488309 15.999 20 O 0.16662925441996 0.86395171511691 0.44931905549723 15.999 21 O 0.33337074558004 0.78268980107727 0.69732246069695 15.999 22 O 0.21731019892273 0.41463265961968 0.55068094450277 15.999 23 O 0.55068094450277 0.21731019892273 0.41463265961968 15.999 24 O 0.28268980107727 0.83337074558004 0.19732246069695 15.999 25 Ge 0.75000000000000 0.37500000000000 0.62500000000000 72.640 26 Ge 0.62500000000000 0.75000000000000 0.37500000000000 72.640 27 Ge 0.87500000000000 0.25000000000000 0.12500000000000 72.640 28 Ge 0.12500000000000 0.87500000000000 0.25000000000000 72.640 29 Ge 0.37500000000000 0.62500000000000 0.75000000000000 72.640 30 Ge 0.25000000000000 0.12500000000000 0.87500000000000 72.640 31 Bi 0.66741986418159 0.50000000000000 0.00000000000000 208.980 32 Bi 0.33258013581841 0.33258013581841 0.33258013581841 208.980 33 Bi 0.50000000000000 0.00000000000000 0.16741986418159 208.980 34 Bi 0.00000000000000 0.16741986418159 0.50000000000000 208.980 35 Bi 0.50000000000000 0.00000000000000 0.66741986418159 208.980 36 Bi 0.00000000000000 0.66741986418159 0.50000000000000 208.980 37 Bi 0.83258013581841 0.83258013581841 0.83258013581841 208.980 38 Bi 0.16741986418159 0.50000000000000 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.469219860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.469219860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.469219860000001 Atomic positions (fractional): 1 O 0.42667924190291 0.37599829740014 0.20936904298018 15.999 > 1 2 O 0.29063095701982 0.42667924190291 0.62400170259986 15.999 > 2 3 O 0.12400170259986 0.79063095701982 0.92667924190291 15.999 > 3 4 O 0.92667924190291 0.12400170259986 0.79063095701982 15.999 > 4 5 O 0.20936904298018 0.57332075809709 0.12400170259986 15.999 > 5 6 O 0.87599829740014 0.29063095701982 0.57332075809709 15.999 > 6 7 O 0.67667924190291 0.45936904298018 0.62599829740014 15.999 > 7 8 O 0.32332075809709 0.95936904298018 0.87400170259986 15.999 > 8 9 O 0.32332075809709 0.04063095701982 0.62599829740014 15.999 > 9 10 O 0.62599829740014 0.32332075809709 0.04063095701982 15.999 > 10 11 O 0.45936904298018 0.37400170259986 0.82332075809709 15.999 > 11 12 O 0.54063095701982 0.12599829740014 0.82332075809709 15.999 > 12 13 O 0.12599829740014 0.17667924190291 0.95936904298018 15.999 > 13 14 O 0.95936904298018 0.12599829740014 0.17667924190291 15.999 > 14 15 O 0.17667924190291 0.04063095701982 0.37400170259986 15.999 > 15 16 O 0.37599829740014 0.20936904298018 0.42667924190291 15.999 > 16 17 O 0.12400170259986 0.20936904298018 0.57332075809709 15.999 > 17 18 O 0.29063095701982 0.57332075809709 0.87599829740014 15.999 > 18 19 O 0.70936904298018 0.92667924190291 0.87599829740014 15.999 > 19 20 O 0.07332075809709 0.37599829740014 0.79063095701982 15.999 > 20 21 O 0.07332075809709 0.62400170259986 0.70936904298018 15.999 > 21 22 O 0.37400170259986 0.17667924190291 0.04063095701982 15.999 > 22 23 O 0.54063095701982 0.87400170259986 0.67667924190291 15.999 > 23 24 O 0.37400170259986 0.82332075809709 0.45936904298018 15.999 > 24 25 O 0.92667924190291 0.87599829740014 0.70936904298018 15.999 > 1 26 O 0.79063095701982 0.92667924190291 0.12400170259986 15.999 > 2 27 O 0.62400170259986 0.29063095701982 0.42667924190291 15.999 > 3 28 O 0.42667924190291 0.62400170259986 0.29063095701982 15.999 > 4 29 O 0.70936904298018 0.07332075809709 0.62400170259986 15.999 > 5 30 O 0.37599829740014 0.79063095701982 0.07332075809709 15.999 > 6 31 O 0.17667924190291 0.95936904298018 0.12599829740014 15.999 > 7 32 O 0.82332075809709 0.45936904298018 0.37400170259986 15.999 > 8 33 O 0.82332075809709 0.54063095701982 0.12599829740014 15.999 > 9 34 O 0.12599829740014 0.82332075809709 0.54063095701982 15.999 > 10 35 O 0.95936904298018 0.87400170259986 0.32332075809709 15.999 > 11 36 O 0.04063095701982 0.62599829740014 0.32332075809709 15.999 > 12 37 O 0.62599829740014 0.67667924190291 0.45936904298018 15.999 > 13 38 O 0.45936904298018 0.62599829740014 0.67667924190291 15.999 > 14 39 O 0.67667924190291 0.54063095701982 0.87400170259986 15.999 > 15 40 O 0.87599829740014 0.70936904298018 0.92667924190291 15.999 > 16 41 O 0.62400170259986 0.70936904298018 0.07332075809709 15.999 > 17 42 O 0.79063095701982 0.07332075809709 0.37599829740014 15.999 > 18 43 O 0.20936904298018 0.42667924190291 0.37599829740014 15.999 > 19 44 O 0.57332075809709 0.87599829740014 0.29063095701982 15.999 > 20 45 O 0.57332075809709 0.12400170259986 0.20936904298018 15.999 > 21 46 O 0.87400170259986 0.67667924190291 0.54063095701982 15.999 > 22 47 O 0.04063095701982 0.37400170259986 0.17667924190291 15.999 > 23 48 O 0.87400170259986 0.32332075809709 0.95936904298018 15.999 > 24 49 Ge 0.62500000000000 0.00000000000000 0.75000000000000 72.640 > 49 50 Ge 0.25000000000000 0.12500000000000 0.50000000000000 72.640 > 50 51 Ge 0.75000000000000 0.37500000000000 0.50000000000000 72.640 > 51 52 Ge 0.00000000000000 0.25000000000000 0.87500000000000 72.640 > 52 53 Ge 0.50000000000000 0.25000000000000 0.12500000000000 72.640 > 53 54 Ge 0.37500000000000 0.50000000000000 0.75000000000000 72.640 > 54 55 Ge 0.12500000000000 0.50000000000000 0.25000000000000 72.640 > 49 56 Ge 0.75000000000000 0.62500000000000 0.00000000000000 72.640 > 50 57 Ge 0.25000000000000 0.87500000000000 0.00000000000000 72.640 > 51 58 Ge 0.50000000000000 0.75000000000000 0.37500000000000 72.640 > 52 59 Ge 0.00000000000000 0.75000000000000 0.62500000000000 72.640 > 53 60 Ge 0.87500000000000 0.00000000000000 0.25000000000000 72.640 > 54 61 Bi 0.91629006790920 0.08370993209080 0.58370993209080 208.980 > 61 62 Bi 0.16629006790920 0.16629006790920 0.16629006790920 208.980 > 62 63 Bi 0.33370993209080 0.83370993209080 0.66629006790920 208.980 > 63 64 Bi 0.33370993209080 0.16629006790920 0.83370993209080 208.980 > 64 65 Bi 0.08370993209080 0.58370993209080 0.91629006790920 208.980 > 65 66 Bi 0.08370993209080 0.41629006790920 0.58370993209080 208.980 > 66 67 Bi 0.41629006790920 0.41629006790920 0.41629006790920 208.980 > 67 68 Bi 0.16629006790920 0.83370993209080 0.33370993209080 208.980 > 68 69 Bi 0.41629006790920 0.58370993209080 0.08370993209080 208.980 > 61 70 Bi 0.66629006790920 0.66629006790920 0.66629006790920 208.980 > 62 71 Bi 0.83370993209080 0.33370993209080 0.16629006790920 208.980 > 63 72 Bi 0.83370993209080 0.66629006790920 0.33370993209080 208.980 > 64 73 Bi 0.58370993209080 0.08370993209080 0.41629006790920 208.980 > 65 74 Bi 0.58370993209080 0.91629006790920 0.08370993209080 208.980 > 66 75 Bi 0.91629006790920 0.91629006790920 0.91629006790920 208.980 > 67 76 Bi 0.66629006790920 0.33370993209080 0.83370993209080 208.980 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7019126 0.0000000 0.0000000 0.0000000 4.7019126 0.0000000 0.0000000 0.0000000 4.7019126 -------------------------- Born effective charges -------------------------- 1 O -1.3601600 0.5516509 0.5478411 0.3620722 -2.6690619 0.0033113 0.4382506 -0.5873809 -3.0900014 2 O -3.0900014 -0.4382506 -0.5873809 -0.5478411 -1.3601600 -0.5516509 0.0033113 -0.3620722 -2.6690619 3 O -2.6690619 0.0033113 -0.3620722 -0.5873809 -3.0900014 -0.4382506 -0.5516509 -0.5478411 -1.3601600 4 O -1.3601600 -0.5516509 -0.5478411 -0.3620722 -2.6690619 0.0033113 -0.4382506 -0.5873809 -3.0900014 5 O -3.0900014 -0.4382506 0.5873809 -0.5478411 -1.3601600 0.5516509 -0.0033113 0.3620722 -2.6690619 6 O -2.6690619 -0.0033113 -0.3620722 0.5873809 -3.0900014 0.4382506 -0.5516509 0.5478411 -1.3601600 7 O -1.3601600 0.5478411 0.5516509 0.4382506 -3.0900014 -0.5873809 0.3620722 0.0033113 -2.6690619 8 O -1.3601600 -0.5478411 0.5516509 -0.4382506 -3.0900014 0.5873809 0.3620722 -0.0033113 -2.6690619 9 O -1.3601600 0.5478411 -0.5516509 0.4382506 -3.0900014 0.5873809 -0.3620722 -0.0033113 -2.6690619 10 O -2.6690619 -0.3620722 -0.0033113 -0.5516509 -1.3601600 0.5478411 0.5873809 0.4382506 -3.0900014 11 O -3.0900014 0.5873809 -0.4382506 -0.0033113 -2.6690619 0.3620722 -0.5478411 0.5516509 -1.3601600 12 O -3.0900014 0.5873809 0.4382506 -0.0033113 -2.6690619 -0.3620722 0.5478411 -0.5516509 -1.3601600 13 O -2.6690619 0.3620722 0.0033113 0.5516509 -1.3601600 0.5478411 -0.5873809 0.4382506 -3.0900014 14 O -3.0900014 -0.5873809 0.4382506 0.0033113 -2.6690619 0.3620722 0.5478411 0.5516509 -1.3601600 15 O -1.3601600 -0.5478411 -0.5516509 -0.4382506 -3.0900014 -0.5873809 -0.3620722 0.0033113 -2.6690619 16 O -2.6690619 0.0033113 0.3620722 -0.5873809 -3.0900014 0.4382506 0.5516509 0.5478411 -1.3601600 17 O -2.6690619 -0.0033113 0.3620722 0.5873809 -3.0900014 -0.4382506 0.5516509 -0.5478411 -1.3601600 18 O -3.0900014 0.4382506 0.5873809 0.5478411 -1.3601600 -0.5516509 -0.0033113 -0.3620722 -2.6690619 19 O -3.0900014 0.4382506 -0.5873809 0.5478411 -1.3601600 0.5516509 0.0033113 0.3620722 -2.6690619 20 O -1.3601600 -0.5516509 0.5478411 -0.3620722 -2.6690619 -0.0033113 0.4382506 0.5873809 -3.0900014 21 O -1.3601600 0.5516509 -0.5478411 0.3620722 -2.6690619 -0.0033113 -0.4382506 0.5873809 -3.0900014 22 O -2.6690619 -0.3620722 0.0033113 -0.5516509 -1.3601600 -0.5478411 -0.5873809 -0.4382506 -3.0900014 23 O -3.0900014 -0.5873809 -0.4382506 0.0033113 -2.6690619 -0.3620722 -0.5478411 -0.5516509 -1.3601600 24 O -2.6690619 0.3620722 -0.0033113 0.5516509 -1.3601600 -0.5478411 0.5873809 -0.4382506 -3.0900014 25 Ge 3.2282684 0.0000000 -0.0000000 0.0000000 3.8809121 -0.0625677 -0.0000000 0.0625677 3.8809121 26 Ge 3.8809121 0.0000000 0.0625677 0.0000000 3.2282684 -0.0000000 -0.0625677 -0.0000000 3.8809121 27 Ge 3.8809121 0.0000000 -0.0625677 0.0000000 3.2282684 -0.0000000 0.0625677 -0.0000000 3.8809121 28 Ge 3.8809121 0.0625677 -0.0000000 -0.0625677 3.8809121 -0.0000000 -0.0000000 -0.0000000 3.2282684 29 Ge 3.8809121 -0.0625677 -0.0000000 0.0625677 3.8809121 -0.0000000 -0.0000000 -0.0000000 3.2282684 30 Ge 3.2282684 0.0000000 -0.0000000 0.0000000 3.8809121 0.0625677 -0.0000000 -0.0625677 3.8809121 31 Bi 4.3717001 0.3681936 0.3647658 0.3647658 4.3717001 -0.3681936 0.3681936 -0.3647658 4.3717001 32 Bi 4.3717001 -0.3647658 -0.3681936 -0.3681936 4.3717001 -0.3647658 -0.3647658 -0.3681936 4.3717001 33 Bi 4.3717001 -0.3647658 0.3681936 -0.3681936 4.3717001 0.3647658 0.3647658 0.3681936 4.3717001 34 Bi 4.3717001 0.3647658 -0.3681936 0.3681936 4.3717001 0.3647658 -0.3647658 0.3681936 4.3717001 35 Bi 4.3717001 -0.3681936 0.3647658 -0.3647658 4.3717001 0.3681936 0.3681936 0.3647658 4.3717001 36 Bi 4.3717001 0.3681936 -0.3647658 0.3647658 4.3717001 0.3681936 -0.3681936 0.3647658 4.3717001 37 Bi 4.3717001 -0.3681936 -0.3647658 -0.3647658 4.3717001 -0.3681936 -0.3681936 -0.3647658 4.3717001 38 Bi 4.3717001 0.3647658 0.3681936 0.3681936 4.3717001 -0.3647658 0.3647658 -0.3681936 4.3717001 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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[ 61, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 05:30:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:30:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.234609930000000 5.234609930000000 5.234609930000000 b 5.234609930000000 -5.234609930000000 5.234609930000000 c 5.234609930000000 5.234609930000000 -5.234609930000000 Atomic positions (fractional): 1 O 0.58536734038032 0.63604828488309 0.80267753930305 15.999 2 O 0.05068094450277 0.91463265961968 0.71731019892273 15.999 3 O 0.71731019892273 0.05068094450277 0.91463265961968 15.999 4 O 0.91463265961968 0.71731019892273 0.05068094450277 15.999 5 O 0.69732246069695 0.33337074558004 0.78268980107727 15.999 6 O 0.86395171511691 0.44931905549723 0.16662925441996 15.999 7 O 0.08536734038032 0.30267753930305 0.13604828488309 15.999 8 O 0.83337074558004 0.19732246069695 0.28268980107727 15.999 9 O 0.66662925441996 0.94931905549723 0.36395171511691 15.999 10 O 0.36395171511691 0.66662925441996 0.94931905549723 15.999 11 O 0.19732246069695 0.28268980107727 0.83337074558004 15.999 12 O 0.94931905549723 0.36395171511691 0.66662925441996 15.999 13 O 0.13604828488309 0.08536734038032 0.30267753930305 15.999 14 O 0.30267753930305 0.13604828488309 0.08536734038032 15.999 15 O 0.41463265961968 0.55068094450277 0.21731019892273 15.999 16 O 0.63604828488309 0.80267753930305 0.58536734038032 15.999 17 O 0.78268980107727 0.69732246069695 0.33337074558004 15.999 18 O 0.44931905549723 0.16662925441996 0.86395171511691 15.999 19 O 0.80267753930305 0.58536734038032 0.63604828488309 15.999 20 O 0.16662925441996 0.86395171511691 0.44931905549723 15.999 21 O 0.33337074558004 0.78268980107727 0.69732246069695 15.999 22 O 0.21731019892273 0.41463265961968 0.55068094450277 15.999 23 O 0.55068094450277 0.21731019892273 0.41463265961968 15.999 24 O 0.28268980107727 0.83337074558004 0.19732246069695 15.999 25 Ge 0.75000000000000 0.37500000000000 0.62500000000000 72.640 26 Ge 0.62500000000000 0.75000000000000 0.37500000000000 72.640 27 Ge 0.87500000000000 0.25000000000000 0.12500000000000 72.640 28 Ge 0.12500000000000 0.87500000000000 0.25000000000000 72.640 29 Ge 0.37500000000000 0.62500000000000 0.75000000000000 72.640 30 Ge 0.25000000000000 0.12500000000000 0.87500000000000 72.640 31 Bi 0.66741986418159 0.50000000000000 0.00000000000000 208.980 32 Bi 0.33258013581841 0.33258013581841 0.33258013581841 208.980 33 Bi 0.50000000000000 0.00000000000000 0.16741986418159 208.980 34 Bi 0.00000000000000 0.16741986418159 0.50000000000000 208.980 35 Bi 0.50000000000000 0.00000000000000 0.66741986418159 208.980 36 Bi 0.00000000000000 0.66741986418159 0.50000000000000 208.980 37 Bi 0.83258013581841 0.83258013581841 0.83258013581841 208.980 38 Bi 0.16741986418159 0.50000000000000 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.469219860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.469219860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.469219860000001 Atomic positions (fractional): 1 O 0.42667924190291 0.37599829740014 0.20936904298018 15.999 > 1 2 O 0.29063095701982 0.42667924190291 0.62400170259986 15.999 > 2 3 O 0.12400170259986 0.79063095701982 0.92667924190291 15.999 > 3 4 O 0.92667924190291 0.12400170259986 0.79063095701982 15.999 > 4 5 O 0.20936904298018 0.57332075809709 0.12400170259986 15.999 > 5 6 O 0.87599829740014 0.29063095701982 0.57332075809709 15.999 > 6 7 O 0.67667924190291 0.45936904298018 0.62599829740014 15.999 > 7 8 O 0.32332075809709 0.95936904298018 0.87400170259986 15.999 > 8 9 O 0.32332075809709 0.04063095701982 0.62599829740014 15.999 > 9 10 O 0.62599829740014 0.32332075809709 0.04063095701982 15.999 > 10 11 O 0.45936904298018 0.37400170259986 0.82332075809709 15.999 > 11 12 O 0.54063095701982 0.12599829740014 0.82332075809709 15.999 > 12 13 O 0.12599829740014 0.17667924190291 0.95936904298018 15.999 > 13 14 O 0.95936904298018 0.12599829740014 0.17667924190291 15.999 > 14 15 O 0.17667924190291 0.04063095701982 0.37400170259986 15.999 > 15 16 O 0.37599829740014 0.20936904298018 0.42667924190291 15.999 > 16 17 O 0.12400170259986 0.20936904298018 0.57332075809709 15.999 > 17 18 O 0.29063095701982 0.57332075809709 0.87599829740014 15.999 > 18 19 O 0.70936904298018 0.92667924190291 0.87599829740014 15.999 > 19 20 O 0.07332075809709 0.37599829740014 0.79063095701982 15.999 > 20 21 O 0.07332075809709 0.62400170259986 0.70936904298018 15.999 > 21 22 O 0.37400170259986 0.17667924190291 0.04063095701982 15.999 > 22 23 O 0.54063095701982 0.87400170259986 0.67667924190291 15.999 > 23 24 O 0.37400170259986 0.82332075809709 0.45936904298018 15.999 > 24 25 O 0.92667924190291 0.87599829740014 0.70936904298018 15.999 > 1 26 O 0.79063095701982 0.92667924190291 0.12400170259986 15.999 > 2 27 O 0.62400170259986 0.29063095701982 0.42667924190291 15.999 > 3 28 O 0.42667924190291 0.62400170259986 0.29063095701982 15.999 > 4 29 O 0.70936904298018 0.07332075809709 0.62400170259986 15.999 > 5 30 O 0.37599829740014 0.79063095701982 0.07332075809709 15.999 > 6 31 O 0.17667924190291 0.95936904298018 0.12599829740014 15.999 > 7 32 O 0.82332075809709 0.45936904298018 0.37400170259986 15.999 > 8 33 O 0.82332075809709 0.54063095701982 0.12599829740014 15.999 > 9 34 O 0.12599829740014 0.82332075809709 0.54063095701982 15.999 > 10 35 O 0.95936904298018 0.87400170259986 0.32332075809709 15.999 > 11 36 O 0.04063095701982 0.62599829740014 0.32332075809709 15.999 > 12 37 O 0.62599829740014 0.67667924190291 0.45936904298018 15.999 > 13 38 O 0.45936904298018 0.62599829740014 0.67667924190291 15.999 > 14 39 O 0.67667924190291 0.54063095701982 0.87400170259986 15.999 > 15 40 O 0.87599829740014 0.70936904298018 0.92667924190291 15.999 > 16 41 O 0.62400170259986 0.70936904298018 0.07332075809709 15.999 > 17 42 O 0.79063095701982 0.07332075809709 0.37599829740014 15.999 > 18 43 O 0.20936904298018 0.42667924190291 0.37599829740014 15.999 > 19 44 O 0.57332075809709 0.87599829740014 0.29063095701982 15.999 > 20 45 O 0.57332075809709 0.12400170259986 0.20936904298018 15.999 > 21 46 O 0.87400170259986 0.67667924190291 0.54063095701982 15.999 > 22 47 O 0.04063095701982 0.37400170259986 0.17667924190291 15.999 > 23 48 O 0.87400170259986 0.32332075809709 0.95936904298018 15.999 > 24 49 Ge 0.62500000000000 0.00000000000000 0.75000000000000 72.640 > 49 50 Ge 0.25000000000000 0.12500000000000 0.50000000000000 72.640 > 50 51 Ge 0.75000000000000 0.37500000000000 0.50000000000000 72.640 > 51 52 Ge 0.00000000000000 0.25000000000000 0.87500000000000 72.640 > 52 53 Ge 0.50000000000000 0.25000000000000 0.12500000000000 72.640 > 53 54 Ge 0.37500000000000 0.50000000000000 0.75000000000000 72.640 > 54 55 Ge 0.12500000000000 0.50000000000000 0.25000000000000 72.640 > 49 56 Ge 0.75000000000000 0.62500000000000 0.00000000000000 72.640 > 50 57 Ge 0.25000000000000 0.87500000000000 0.00000000000000 72.640 > 51 58 Ge 0.50000000000000 0.75000000000000 0.37500000000000 72.640 > 52 59 Ge 0.00000000000000 0.75000000000000 0.62500000000000 72.640 > 53 60 Ge 0.87500000000000 0.00000000000000 0.25000000000000 72.640 > 54 61 Bi 0.91629006790920 0.08370993209080 0.58370993209080 208.980 > 61 62 Bi 0.16629006790920 0.16629006790920 0.16629006790920 208.980 > 62 63 Bi 0.33370993209080 0.83370993209080 0.66629006790920 208.980 > 63 64 Bi 0.33370993209080 0.16629006790920 0.83370993209080 208.980 > 64 65 Bi 0.08370993209080 0.58370993209080 0.91629006790920 208.980 > 65 66 Bi 0.08370993209080 0.41629006790920 0.58370993209080 208.980 > 66 67 Bi 0.41629006790920 0.41629006790920 0.41629006790920 208.980 > 67 68 Bi 0.16629006790920 0.83370993209080 0.33370993209080 208.980 > 68 69 Bi 0.41629006790920 0.58370993209080 0.08370993209080 208.980 > 61 70 Bi 0.66629006790920 0.66629006790920 0.66629006790920 208.980 > 62 71 Bi 0.83370993209080 0.33370993209080 0.16629006790920 208.980 > 63 72 Bi 0.83370993209080 0.66629006790920 0.33370993209080 208.980 > 64 73 Bi 0.58370993209080 0.08370993209080 0.41629006790920 208.980 > 65 74 Bi 0.58370993209080 0.91629006790920 0.08370993209080 208.980 > 66 75 Bi 0.91629006790920 0.91629006790920 0.91629006790920 208.980 > 67 76 Bi 0.66629006790920 0.33370993209080 0.83370993209080 208.980 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7019126 0.0000000 0.0000000 0.0000000 4.7019126 0.0000000 0.0000000 0.0000000 4.7019126 -------------------------- Born effective charges -------------------------- 1 O -1.3601600 0.5516509 0.5478411 0.3620722 -2.6690619 0.0033113 0.4382506 -0.5873809 -3.0900014 2 O -3.0900014 -0.4382506 -0.5873809 -0.5478411 -1.3601600 -0.5516509 0.0033113 -0.3620722 -2.6690619 3 O -2.6690619 0.0033113 -0.3620722 -0.5873809 -3.0900014 -0.4382506 -0.5516509 -0.5478411 -1.3601600 4 O -1.3601600 -0.5516509 -0.5478411 -0.3620722 -2.6690619 0.0033113 -0.4382506 -0.5873809 -3.0900014 5 O -3.0900014 -0.4382506 0.5873809 -0.5478411 -1.3601600 0.5516509 -0.0033113 0.3620722 -2.6690619 6 O -2.6690619 -0.0033113 -0.3620722 0.5873809 -3.0900014 0.4382506 -0.5516509 0.5478411 -1.3601600 7 O -1.3601600 0.5478411 0.5516509 0.4382506 -3.0900014 -0.5873809 0.3620722 0.0033113 -2.6690619 8 O -1.3601600 -0.5478411 0.5516509 -0.4382506 -3.0900014 0.5873809 0.3620722 -0.0033113 -2.6690619 9 O -1.3601600 0.5478411 -0.5516509 0.4382506 -3.0900014 0.5873809 -0.3620722 -0.0033113 -2.6690619 10 O -2.6690619 -0.3620722 -0.0033113 -0.5516509 -1.3601600 0.5478411 0.5873809 0.4382506 -3.0900014 11 O -3.0900014 0.5873809 -0.4382506 -0.0033113 -2.6690619 0.3620722 -0.5478411 0.5516509 -1.3601600 12 O -3.0900014 0.5873809 0.4382506 -0.0033113 -2.6690619 -0.3620722 0.5478411 -0.5516509 -1.3601600 13 O -2.6690619 0.3620722 0.0033113 0.5516509 -1.3601600 0.5478411 -0.5873809 0.4382506 -3.0900014 14 O -3.0900014 -0.5873809 0.4382506 0.0033113 -2.6690619 0.3620722 0.5478411 0.5516509 -1.3601600 15 O -1.3601600 -0.5478411 -0.5516509 -0.4382506 -3.0900014 -0.5873809 -0.3620722 0.0033113 -2.6690619 16 O -2.6690619 0.0033113 0.3620722 -0.5873809 -3.0900014 0.4382506 0.5516509 0.5478411 -1.3601600 17 O -2.6690619 -0.0033113 0.3620722 0.5873809 -3.0900014 -0.4382506 0.5516509 -0.5478411 -1.3601600 18 O -3.0900014 0.4382506 0.5873809 0.5478411 -1.3601600 -0.5516509 -0.0033113 -0.3620722 -2.6690619 19 O -3.0900014 0.4382506 -0.5873809 0.5478411 -1.3601600 0.5516509 0.0033113 0.3620722 -2.6690619 20 O -1.3601600 -0.5516509 0.5478411 -0.3620722 -2.6690619 -0.0033113 0.4382506 0.5873809 -3.0900014 21 O -1.3601600 0.5516509 -0.5478411 0.3620722 -2.6690619 -0.0033113 -0.4382506 0.5873809 -3.0900014 22 O -2.6690619 -0.3620722 0.0033113 -0.5516509 -1.3601600 -0.5478411 -0.5873809 -0.4382506 -3.0900014 23 O -3.0900014 -0.5873809 -0.4382506 0.0033113 -2.6690619 -0.3620722 -0.5478411 -0.5516509 -1.3601600 24 O -2.6690619 0.3620722 -0.0033113 0.5516509 -1.3601600 -0.5478411 0.5873809 -0.4382506 -3.0900014 25 Ge 3.2282684 0.0000000 -0.0000000 0.0000000 3.8809121 -0.0625677 -0.0000000 0.0625677 3.8809121 26 Ge 3.8809121 0.0000000 0.0625677 0.0000000 3.2282684 -0.0000000 -0.0625677 -0.0000000 3.8809121 27 Ge 3.8809121 0.0000000 -0.0625677 0.0000000 3.2282684 -0.0000000 0.0625677 -0.0000000 3.8809121 28 Ge 3.8809121 0.0625677 -0.0000000 -0.0625677 3.8809121 -0.0000000 -0.0000000 -0.0000000 3.2282684 29 Ge 3.8809121 -0.0625677 -0.0000000 0.0625677 3.8809121 -0.0000000 -0.0000000 -0.0000000 3.2282684 30 Ge 3.2282684 0.0000000 -0.0000000 0.0000000 3.8809121 0.0625677 -0.0000000 -0.0625677 3.8809121 31 Bi 4.3717001 0.3681936 0.3647658 0.3647658 4.3717001 -0.3681936 0.3681936 -0.3647658 4.3717001 32 Bi 4.3717001 -0.3647658 -0.3681936 -0.3681936 4.3717001 -0.3647658 -0.3647658 -0.3681936 4.3717001 33 Bi 4.3717001 -0.3647658 0.3681936 -0.3681936 4.3717001 0.3647658 0.3647658 0.3681936 4.3717001 34 Bi 4.3717001 0.3647658 -0.3681936 0.3681936 4.3717001 0.3647658 -0.3647658 0.3681936 4.3717001 35 Bi 4.3717001 -0.3681936 0.3647658 -0.3647658 4.3717001 0.3681936 0.3681936 0.3647658 4.3717001 36 Bi 4.3717001 0.3681936 -0.3647658 0.3647658 4.3717001 0.3681936 -0.3681936 0.3647658 4.3717001 37 Bi 4.3717001 -0.3681936 -0.3647658 -0.3647658 4.3717001 -0.3681936 -0.3681936 -0.3647658 4.3717001 38 Bi 4.3717001 0.3647658 0.3681936 0.3681936 4.3717001 -0.3647658 0.3647658 -0.3681936 4.3717001 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 20 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 1.426 ( -0.000 -0.000 0.000) 0.000 1.426 ( -0.000 0.000 0.000) 0.000 1.426 ( 0.000 -0.000 0.000) 0.000 1.979 ( -0.000 0.000 0.000) 0.000 1.979 ( -0.000 -0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 -0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.098 ( -0.000 -0.000 0.000) 0.000 2.613 ( -0.000 -0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.688 ( -0.000 -0.000 0.000) 0.000 2.742 ( -0.000 -0.000 0.000) 0.000 2.742 ( 0.000 -0.000 0.000) 0.000 2.918 ( 0.000 -0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 -0.000 0.000) 0.000 3.426 ( -0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.426 ( -0.000 -0.000 0.000) 0.000 3.727 ( 0.000 -0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.828 ( -0.000 -0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 -0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 -0.000 0.000) 0.000 4.838 ( -0.000 -0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 -0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 6.535 ( -0.000 0.000 0.000) 0.000 6.646 ( -0.000 0.000 0.000) 0.000 6.646 ( 0.000 0.000 0.000) 0.000 6.646 ( 0.000 0.000 0.000) 0.000 6.925 ( 0.000 -0.000 0.000) 0.000 6.925 ( -0.000 -0.000 0.000) 0.000 6.925 ( -0.000 -0.000 0.000) 0.000 6.927 ( -0.000 -0.000 0.000) 0.000 6.927 ( -0.000 0.000 0.000) 0.000 7.543 ( 0.000 -0.000 0.000) 0.000 7.543 ( 0.000 0.000 0.000) 0.000 7.543 ( 0.000 0.000 0.000) 0.000 7.669 ( 0.000 0.000 0.000) 0.000 7.669 ( 0.000 -0.000 0.000) 0.000 7.669 ( -0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 0.000) 0.000 8.237 ( 0.000 0.000 0.000) 0.000 8.237 ( 0.000 0.000 0.000) 0.000 8.237 ( 0.000 0.000 0.000) 0.000 8.677 ( 0.000 0.000 0.000) 0.000 10.630 ( -0.000 -0.000 0.000) 0.000 10.630 ( 0.000 -0.000 0.000) 0.000 10.630 ( 0.000 0.000 0.000) 0.000 10.676 ( 0.000 0.000 0.000) 0.000 10.678 ( 0.000 -0.000 0.000) 0.000 10.678 ( -0.000 -0.000 0.000) 0.000 10.678 ( 0.000 0.000 0.000) 0.000 11.307 ( -0.000 -0.000 0.000) 0.000 11.555 ( 0.000 0.000 0.000) 0.000 11.555 ( 0.000 0.000 0.000) 0.000 11.555 ( -0.000 -0.000 0.000) 0.000 11.561 ( -0.000 -0.000 0.000) 0.000 11.561 ( 0.000 -0.000 0.000) 0.000 11.561 ( -0.000 0.000 0.000) 0.000 11.840 ( -0.000 -0.000 0.000) 0.000 11.840 ( -0.000 -0.000 0.000) 0.000 12.072 ( 0.000 0.000 0.000) 0.000 12.072 ( 0.000 0.000 0.000) 0.000 13.187 ( 0.000 -0.000 0.000) 0.000 13.187 ( 0.000 0.000 0.000) 0.000 13.187 ( -0.000 -0.000 0.000) 0.000 13.329 ( 0.000 -0.000 0.000) 0.000 13.329 ( -0.000 0.000 0.000) 0.000 13.329 ( 0.000 0.000 0.000) 0.000 19.736 ( -0.000 -0.000 0.000) 0.000 19.736 ( 0.000 0.000 0.000) 0.000 19.736 ( 0.000 0.000 0.000) 0.000 20.533 ( -0.000 0.000 0.000) 0.000 20.533 ( 0.000 0.000 0.000) 0.000 20.936 ( -0.000 -0.000 0.000) 0.000 20.936 ( 0.000 0.000 0.000) 0.000 20.936 ( -0.000 -0.000 0.000) 0.000 20.952 ( -0.000 0.000 0.000) 0.000 20.952 ( 0.000 0.000 0.000) 0.000 20.952 ( 0.000 0.000 0.000) 0.000 22.167 ( -0.000 -0.000 0.000) 0.000 22.167 ( -0.000 -0.000 0.000) 0.000 22.167 ( -0.000 -0.000 0.000) 0.000 22.403 ( 0.000 -0.000 0.000) 0.000 22.403 ( 0.000 0.000 0.000) 0.000 22.403 ( -0.000 0.000 0.000) 0.000 22.723 ( -0.000 0.000 0.000) 0.000 23.086 ( -0.000 0.000 0.000) 0.000 23.086 ( 0.000 -0.000 0.000) 0.000 23.086 ( -0.000 -0.000 0.000) 0.000 23.131 ( 0.000 -0.000 0.000) 0.000 23.438 ( 0.000 -0.000 0.000) 0.000 23.438 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.000 12.721 12.721) 17.991 0.382 ( 0.000 13.840 13.840) 19.573 0.769 ( 0.000 26.475 26.475) 37.441 1.417 ( 0.000 -0.580 -0.580) 0.820 1.432 ( 0.000 0.348 0.348) 0.492 1.481 ( 0.000 3.586 3.586) 5.071 1.906 ( 0.000 -6.243 -6.243) 8.829 1.915 ( 0.000 -5.896 -5.896) 8.338 1.925 ( 0.000 -5.036 -5.036) 7.121 1.989 ( 0.000 -2.867 -2.867) 4.054 2.048 ( 0.000 -3.796 -3.796) 5.369 2.048 ( 0.000 -3.660 -3.660) 5.176 2.110 ( 0.000 1.079 1.079) 1.526 2.503 ( 0.000 -6.785 -6.785) 9.596 2.606 ( 0.000 -4.279 -4.279) 6.051 2.623 ( 0.000 0.545 0.545) 0.771 2.702 ( 0.000 1.856 1.856) 2.625 2.848 ( 0.000 -0.056 -0.056) 0.079 2.865 ( 0.000 6.461 6.461) 9.137 2.865 ( 0.000 -2.123 -2.123) 3.003 2.892 ( 0.000 -1.198 -1.198) 1.694 2.926 ( 0.000 1.222 1.222) 1.728 3.392 ( 0.000 -2.348 -2.348) 3.321 3.467 ( 0.000 2.455 2.455) 3.471 3.533 ( 0.000 7.066 7.066) 9.993 3.689 ( 0.000 -2.138 -2.138) 3.023 3.754 ( 0.000 0.442 0.442) 0.624 3.757 ( 0.000 2.195 2.195) 3.104 3.834 ( 0.000 -2.274 -2.274) 3.216 3.886 ( 0.000 3.776 3.776) 5.340 4.062 ( 0.000 -0.767 -0.767) 1.084 4.083 ( 0.000 -0.476 -0.476) 0.673 4.285 ( 0.000 -3.217 -3.217) 4.550 4.326 ( 0.000 -1.704 -1.704) 2.410 4.327 ( 0.000 -0.481 -0.481) 0.681 4.453 ( 0.000 -1.825 -1.825) 2.581 4.545 ( 0.000 2.461 2.461) 3.481 4.859 ( 0.000 -0.500 -0.500) 0.707 4.895 ( 0.000 3.107 3.107) 4.394 4.932 ( 0.000 6.325 6.325) 8.945 4.996 ( 0.000 7.493 7.493) 10.597 5.361 ( 0.000 3.038 3.038) 4.296 5.364 ( 0.000 3.188 3.188) 4.509 5.610 ( 0.000 -4.926 -4.926) 6.967 6.183 ( 0.000 0.028 0.028) 0.039 6.535 ( 0.000 -0.216 -0.216) 0.305 6.599 ( 0.000 -2.632 -2.632) 3.723 6.605 ( 0.000 -1.107 -1.107) 1.565 6.663 ( 0.000 1.168 1.168) 1.652 6.867 ( 0.000 -4.065 -4.065) 5.748 6.886 ( 0.000 -2.923 -2.923) 4.134 6.901 ( 0.000 -2.335 -2.335) 3.302 6.915 ( 0.000 -1.656 -1.656) 2.341 6.956 ( 0.000 2.089 2.089) 2.954 7.472 ( 0.000 -4.611 -4.611) 6.521 7.472 ( 0.000 -3.130 -3.130) 4.427 7.519 ( 0.000 -1.418 -1.418) 2.006 7.637 ( 0.000 -1.824 -1.824) 2.579 7.644 ( 0.000 1.415 1.415) 2.001 7.755 ( 0.000 5.048 5.048) 7.139 7.861 ( 0.000 4.393 4.393) 6.213 7.895 ( 0.000 6.001 6.001) 8.486 8.191 ( 0.000 -2.540 -2.540) 3.592 8.216 ( 0.000 -1.211 -1.211) 1.712 8.452 ( 0.000 -2.647 -2.647) 3.743 8.658 ( 0.000 -1.486 -1.486) 2.102 10.568 ( 0.000 -2.445 -2.445) 3.457 10.581 ( 0.000 -1.795 -1.795) 2.538 10.709 ( 0.000 2.232 2.232) 3.157 10.723 ( 0.000 2.634 2.634) 3.726 10.744 ( 0.000 2.948 2.948) 4.168 10.749 ( 0.000 3.371 3.371) 4.767 11.270 ( 0.000 0.989 0.989) 1.398 11.351 ( 0.000 3.117 3.117) 4.408 11.377 ( 0.000 -6.212 -6.212) 8.785 11.382 ( 0.000 -5.924 -5.924) 8.378 11.549 ( 0.000 -0.930 -0.930) 1.315 11.704 ( 0.000 2.751 2.751) 3.890 11.714 ( 0.000 4.069 4.069) 5.754 11.848 ( 0.000 1.026 1.026) 1.451 11.861 ( 0.000 2.499 2.499) 3.534 12.027 ( 0.000 -2.926 -2.926) 4.139 12.043 ( 0.000 -1.436 -1.436) 2.031 13.077 ( 0.000 -6.472 -6.472) 9.153 13.135 ( 0.000 0.086 0.086) 0.121 13.167 ( 0.000 -1.216 -1.216) 1.720 13.330 ( 0.000 0.008 0.008) 0.012 13.341 ( 0.000 0.306 0.306) 0.433 13.383 ( 0.000 3.384 3.384) 4.786 13.432 ( 0.000 -0.430 -0.430) 0.608 19.729 ( 0.000 -0.416 -0.416) 0.589 19.762 ( 0.000 1.806 1.806) 2.554 20.100 ( 0.000 -2.178 -2.178) 3.080 20.418 ( 0.000 -6.685 -6.685) 9.454 20.483 ( 0.000 -2.301 -2.301) 3.254 20.925 ( 0.000 -1.927 -1.927) 2.725 20.931 ( 0.000 -0.262 -0.262) 0.371 20.955 ( 0.000 0.199 0.199) 0.282 21.054 ( 0.000 6.277 6.277) 8.877 21.057 ( 0.000 6.824 6.824) 9.650 22.152 ( 0.000 -1.168 -1.168) 1.651 22.178 ( 0.000 0.701 0.701) 0.991 22.195 ( 0.000 1.724 1.724) 2.438 22.344 ( 0.000 -4.030 -4.030) 5.699 22.377 ( 0.000 -1.471 -1.471) 2.080 22.404 ( 0.000 0.430 0.430) 0.608 22.711 ( 0.000 -0.788 -0.788) 1.115 23.032 ( 0.000 -5.636 -5.636) 7.971 23.101 ( 0.000 0.763 0.763) 1.078 23.111 ( 0.000 1.594 1.594) 2.254 23.115 ( 0.000 2.022 2.022) 2.859 23.234 ( 0.000 1.853 1.853) 2.620 23.439 ( 0.000 0.021 0.021) 0.030 23.460 ( 0.000 1.104 1.104) 1.562 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 10.288 10.288) 14.550 0.746 ( 0.000 12.440 12.440) 17.593 1.326 ( 0.000 7.402 7.402) 10.468 1.392 ( 0.000 -1.486 -1.486) 2.101 1.456 ( 0.000 4.895 4.895) 6.923 1.554 ( 0.000 -0.295 -0.295) 0.418 1.717 ( 0.000 -7.255 -7.255) 10.260 1.734 ( 0.000 -4.027 -4.027) 5.696 1.795 ( 0.000 -1.622 -1.622) 2.294 1.889 ( 0.000 -7.115 -7.115) 10.062 1.908 ( 0.000 -4.957 -4.957) 7.010 1.970 ( 0.000 0.614 0.614) 0.868 2.149 ( 0.000 2.042 2.042) 2.888 2.374 ( 0.000 -2.569 -2.569) 3.633 2.504 ( 0.000 -2.626 -2.626) 3.713 2.615 ( 0.000 -2.421 -2.421) 3.424 2.759 ( 0.000 1.301 1.301) 1.840 2.784 ( 0.000 0.365 0.365) 0.516 2.852 ( 0.000 -0.631 -0.631) 0.892 2.868 ( 0.000 0.320 0.320) 0.453 2.937 ( 0.000 -1.295 -1.295) 1.831 3.076 ( 0.000 8.044 8.044) 11.377 3.342 ( 0.000 -0.372 -0.372) 0.526 3.533 ( 0.000 -0.136 -0.136) 0.192 3.582 ( 0.000 -5.163 -5.163) 7.302 3.697 ( 0.000 -3.454 -3.454) 4.885 3.704 ( 0.000 -3.432 -3.432) 4.854 3.758 ( 0.000 8.098 8.098) 11.453 3.837 ( 0.000 2.594 2.594) 3.669 3.998 ( 0.000 3.629 3.629) 5.133 4.100 ( 0.000 0.993 0.993) 1.404 4.108 ( 0.000 2.247 2.247) 3.178 4.198 ( 0.000 -3.017 -3.017) 4.267 4.226 ( 0.000 -4.957 -4.957) 7.010 4.359 ( 0.000 3.496 3.496) 4.944 4.455 ( 0.000 1.704 1.704) 2.410 4.613 ( 0.000 2.514 2.514) 3.555 4.826 ( 0.000 -2.040 -2.040) 2.884 4.939 ( 0.000 -0.932 -0.932) 1.318 5.088 ( 0.000 3.837 3.837) 5.426 5.125 ( 0.000 -0.691 -0.691) 0.978 5.429 ( 0.000 -4.227 -4.227) 5.978 5.513 ( 0.000 9.213 9.213) 13.029 5.529 ( 0.000 6.639 6.639) 9.388 6.209 ( 0.000 2.280 2.280) 3.224 6.510 ( 0.000 -1.618 -1.618) 2.288 6.558 ( 0.000 0.080 0.080) 0.113 6.633 ( 0.000 0.634 0.634) 0.897 6.702 ( 0.000 -0.072 -0.072) 0.102 6.732 ( 0.000 -2.932 -2.932) 4.146 6.765 ( 0.000 -6.001 -6.001) 8.486 6.820 ( 0.000 -3.014 -3.014) 4.262 6.850 ( 0.000 -1.236 -1.236) 1.748 7.026 ( 0.000 2.306 2.306) 3.261 7.358 ( 0.000 -3.305 -3.305) 4.674 7.419 ( 0.000 -1.184 -1.184) 1.674 7.482 ( 0.000 -0.911 -0.911) 1.288 7.578 ( 0.000 -2.239 -2.239) 3.167 7.702 ( 0.000 2.158 2.158) 3.052 7.839 ( 0.000 -2.330 -2.330) 3.295 7.906 ( 0.000 1.560 1.560) 2.207 7.989 ( 0.000 0.183 0.183) 0.259 8.200 ( 0.000 3.854 3.854) 5.450 8.212 ( 0.000 1.627 1.627) 2.301 8.372 ( 0.000 -2.687 -2.687) 3.800 8.594 ( 0.000 -3.199 -3.199) 4.524 10.520 ( 0.000 -1.024 -1.024) 1.448 10.547 ( 0.000 -0.802 -0.802) 1.135 10.779 ( 0.000 1.310 1.310) 1.853 10.782 ( 0.000 2.634 2.634) 3.725 10.814 ( 0.000 2.301 2.301) 3.255 10.850 ( 0.000 3.673 3.673) 5.195 11.209 ( 0.000 -5.624 -5.624) 7.954 11.220 ( 0.000 -4.811 -4.811) 6.804 11.325 ( 0.000 1.873 1.873) 2.649 11.494 ( 0.000 6.116 6.116) 8.649 11.511 ( 0.000 -1.489 -1.489) 2.105 11.708 ( 0.000 -1.098 -1.098) 1.553 11.781 ( 0.000 2.353 2.353) 3.328 11.882 ( 0.000 0.684 0.684) 0.968 11.903 ( 0.000 -2.444 -2.444) 3.457 12.004 ( 0.000 3.543 3.543) 5.010 12.048 ( 0.000 2.175 2.175) 3.075 12.793 ( 0.000 -13.224 -13.224) 18.702 13.136 ( 0.000 -0.714 -0.714) 1.009 13.170 ( 0.000 1.853 1.853) 2.620 13.304 ( 0.000 -2.675 -2.675) 3.783 13.324 ( 0.000 -0.560 -0.560) 0.792 13.462 ( 0.000 2.115 2.115) 2.990 13.477 ( 0.000 2.938 2.938) 4.154 19.727 ( 0.000 0.560 0.560) 0.791 19.828 ( 0.000 2.849 2.849) 4.029 20.006 ( 0.000 -4.428 -4.428) 6.263 20.227 ( 0.000 -6.815 -6.815) 9.638 20.467 ( 0.000 1.474 1.474) 2.084 20.841 ( 0.000 -4.162 -4.162) 5.886 20.927 ( 0.000 0.042 0.042) 0.060 20.958 ( 0.000 -0.027 -0.027) 0.038 21.245 ( 0.000 7.072 7.072) 10.002 21.250 ( 0.000 6.833 6.833) 9.663 22.100 ( 0.000 -2.678 -2.678) 3.788 22.193 ( 0.000 -5.293 -5.293) 7.485 22.195 ( 0.000 0.395 0.395) 0.558 22.243 ( 0.000 -0.000 -0.000) 0.001 22.364 ( 0.000 1.317 1.317) 1.863 22.440 ( 0.000 2.354 2.354) 3.330 22.683 ( 0.000 -1.290 -1.290) 1.824 22.850 ( 0.000 -7.238 -7.238) 10.236 23.131 ( 0.000 1.301 1.301) 1.840 23.156 ( 0.000 1.451 1.451) 2.052 23.188 ( 0.000 3.170 3.170) 4.483 23.283 ( 0.000 1.543 1.543) 2.183 23.436 ( 0.000 -0.182 -0.182) 0.258 23.475 ( 0.000 -0.147 -0.147) 0.207 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 7.185 7.185) 10.162 0.998 ( 0.000 3.760 3.760) 5.318 1.327 ( 0.000 0.555 0.555) 0.785 1.334 ( 0.000 -1.478 -1.478) 2.090 1.497 ( 0.000 -5.368 -5.368) 7.592 1.505 ( 0.000 -1.724 -1.724) 2.439 1.571 ( 0.000 1.008 1.008) 1.425 1.666 ( 0.000 -7.511 -7.511) 10.623 1.708 ( 0.000 0.180 0.180) 0.254 1.747 ( 0.000 -2.925 -2.925) 4.137 1.966 ( 0.000 4.858 4.858) 6.870 2.011 ( 0.000 0.936 0.936) 1.323 2.238 ( 0.000 4.327 4.327) 6.119 2.333 ( 0.000 -1.742 -1.742) 2.464 2.473 ( 0.000 0.247 0.247) 0.349 2.516 ( 0.000 -3.175 -3.175) 4.490 2.771 ( 0.000 0.356 0.356) 0.503 2.807 ( 0.000 -2.005 -2.005) 2.836 2.886 ( 0.000 0.551 0.551) 0.780 2.887 ( 0.000 0.372 0.372) 0.526 2.937 ( 0.000 7.671 7.671) 10.848 3.196 ( 0.000 -5.837 -5.837) 8.255 3.347 ( 0.000 -0.436 -0.436) 0.617 3.370 ( 0.000 1.198 1.198) 1.695 3.596 ( 0.000 -0.977 -0.977) 1.381 3.607 ( 0.000 -2.781 -2.781) 3.933 3.704 ( 0.000 4.876 4.876) 6.896 3.844 ( 0.000 -3.120 -3.120) 4.412 3.953 ( 0.000 5.627 5.627) 7.957 4.053 ( 0.000 -0.678 -0.678) 0.958 4.082 ( 0.000 -1.143 -1.143) 1.616 4.120 ( 0.000 -2.534 -2.534) 3.584 4.140 ( 0.000 0.284 0.284) 0.402 4.141 ( 0.000 -0.285 -0.285) 0.404 4.486 ( 0.000 4.020 4.020) 5.685 4.513 ( 0.000 1.664 1.664) 2.353 4.686 ( 0.000 2.748 2.748) 3.886 4.755 ( 0.000 -2.725 -2.725) 3.853 4.887 ( 0.000 -0.349 -0.349) 0.494 4.993 ( 0.000 -6.601 -6.601) 9.335 5.177 ( 0.000 3.466 3.466) 4.902 5.291 ( 0.000 -4.804 -4.804) 6.794 5.773 ( 0.000 7.614 7.614) 10.768 5.785 ( 0.000 7.515 7.515) 10.628 6.306 ( 0.000 4.228 4.228) 5.979 6.418 ( 0.000 -4.710 -4.710) 6.661 6.545 ( 0.000 -3.258 -3.258) 4.608 6.567 ( 0.000 -3.693 -3.693) 5.222 6.606 ( 0.000 -0.462 -0.462) 0.654 6.648 ( 0.000 -2.015 -2.015) 2.849 6.737 ( 0.000 0.298 0.298) 0.421 6.756 ( 0.000 -1.459 -1.459) 2.063 6.949 ( 0.000 5.874 5.874) 8.307 7.050 ( 0.000 -1.038 -1.038) 1.467 7.304 ( 0.000 -0.302 -0.302) 0.428 7.355 ( 0.000 -3.383 -3.383) 4.784 7.486 ( 0.000 1.309 1.309) 1.851 7.533 ( 0.000 -1.475 -1.475) 2.086 7.738 ( 0.000 0.298 0.298) 0.421 7.749 ( 0.000 -1.735 -1.735) 2.454 7.940 ( 0.000 0.428 0.428) 0.606 7.956 ( 0.000 -1.237 -1.237) 1.749 8.271 ( 0.000 1.774 1.774) 2.509 8.298 ( 0.000 0.221 0.221) 0.312 8.358 ( 0.000 3.836 3.836) 5.425 8.486 ( 0.000 -4.572 -4.572) 6.466 10.512 ( 0.000 0.355 0.355) 0.501 10.529 ( 0.000 -0.677 -0.677) 0.957 10.803 ( 0.000 0.635 0.635) 0.898 10.815 ( 0.000 -0.007 -0.007) 0.010 10.895 ( 0.000 3.225 3.225) 4.561 10.930 ( 0.000 1.641 1.641) 2.321 11.082 ( 0.000 -2.936 -2.936) 4.152 11.102 ( 0.000 -3.470 -3.470) 4.908 11.387 ( 0.000 2.397 2.397) 3.390 11.452 ( 0.000 -2.350 -2.350) 3.323 11.629 ( 0.000 2.761 2.761) 3.904 11.677 ( 0.000 -1.223 -1.223) 1.730 11.833 ( 0.000 0.013 0.013) 0.019 11.842 ( 0.000 -1.247 -1.247) 1.764 12.005 ( 0.000 10.054 10.054) 14.219 12.090 ( 0.000 1.794 1.794) 2.538 12.114 ( 0.000 2.349 2.349) 3.321 12.397 ( 0.000 -14.912 -14.912) 21.089 13.143 ( 0.000 1.303 1.303) 1.842 13.196 ( 0.000 -1.629 -1.629) 2.304 13.252 ( 0.000 0.812 0.812) 1.149 13.296 ( 0.000 -1.500 -1.500) 2.121 13.515 ( 0.000 1.409 1.409) 1.993 13.527 ( 0.000 0.634 0.634) 0.897 19.769 ( 0.000 2.585 2.585) 3.656 19.861 ( 0.000 -3.362 -3.362) 4.755 19.938 ( 0.000 2.882 2.882) 4.075 20.059 ( 0.000 -5.414 -5.414) 7.656 20.557 ( 0.000 4.790 4.790) 6.774 20.705 ( 0.000 -5.585 -5.585) 7.899 20.935 ( 0.000 0.516 0.516) 0.730 20.950 ( 0.000 -0.515 -0.515) 0.728 21.402 ( 0.000 3.555 3.555) 5.028 21.403 ( 0.000 3.615 3.615) 5.113 22.026 ( 0.000 -1.860 -1.860) 2.630 22.050 ( 0.000 -3.830 -3.830) 5.416 22.208 ( 0.000 0.768 0.768) 1.086 22.233 ( 0.000 -0.860 -0.860) 1.217 22.450 ( 0.000 4.427 4.427) 6.261 22.512 ( 0.000 1.807 1.807) 2.555 22.640 ( 0.000 -1.752 -1.752) 2.478 22.665 ( 0.000 -5.391 -5.391) 7.624 23.165 ( 0.000 1.063 1.063) 1.503 23.179 ( 0.000 0.138 0.138) 0.195 23.271 ( 0.000 2.524 2.524) 3.569 23.307 ( 0.000 -0.014 -0.014) 0.020 23.434 ( 0.000 0.200 0.200) 0.283 23.454 ( 0.000 -1.121 -1.121) 1.586 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 5.043 5.043 14.792) 16.421 0.623 ( 5.476 5.476 14.703) 16.618 1.242 ( 10.297 10.297 21.752) 26.177 1.418 ( 0.705 0.705 -0.754) 1.251 1.420 ( 0.490 0.490 -1.889) 2.012 1.543 ( -1.526 -1.526 3.539) 4.145 1.765 ( -4.213 -4.213 -6.740) 8.997 1.788 ( -4.182 -4.182 -7.329) 9.417 1.818 ( -5.521 -5.521 -4.929) 9.233 1.878 ( -2.786 -2.786 -4.105) 5.689 1.972 ( 0.184 0.184 -6.060) 6.065 2.011 ( 0.037 0.037 -3.273) 3.274 2.122 ( 1.740 1.740 -0.286) 2.477 2.439 ( -2.337 -2.337 -1.459) 3.613 2.467 ( -3.038 -3.038 -4.730) 6.390 2.636 ( -1.544 -1.544 2.152) 3.066 2.753 ( 1.399 1.399 -5.286) 5.645 2.829 ( -3.397 -3.397 0.542) 4.835 2.852 ( 1.815 1.815 0.288) 2.583 2.858 ( 1.718 1.718 -1.197) 2.709 2.944 ( -0.230 -0.230 4.357) 4.369 2.995 ( -0.045 -0.045 9.787) 9.788 3.351 ( 2.828 2.828 -5.688) 6.953 3.512 ( -3.575 -3.575 1.416) 5.251 3.617 ( 4.609 4.609 2.254) 6.897 3.639 ( -1.402 -1.402 -5.096) 5.468 3.761 ( -4.859 -4.859 4.407) 8.163 3.774 ( 3.056 3.056 -2.598) 5.043 3.833 ( -0.350 -0.350 1.866) 1.931 3.911 ( 0.301 0.301 1.867) 1.915 4.082 ( 2.226 2.226 -0.295) 3.162 4.112 ( 2.507 2.507 4.026) 5.364 4.248 ( -0.145 -0.145 -3.930) 3.935 4.254 ( 0.331 0.331 -2.081) 2.133 4.346 ( -3.298 -3.298 3.664) 5.931 4.486 ( 2.538 2.538 0.109) 3.590 4.525 ( 3.154 3.154 -1.843) 4.826 4.893 ( -1.911 -1.911 0.529) 2.754 4.946 ( 0.411 0.411 2.013) 2.095 5.057 ( 2.155 2.155 4.721) 5.619 5.080 ( 0.288 0.288 5.387) 5.402 5.440 ( 1.770 1.770 2.931) 3.855 5.446 ( 3.620 3.620 6.571) 8.329 5.501 ( -3.182 -3.182 -1.035) 4.618 6.198 ( 4.096 4.096 -1.051) 5.887 6.527 ( 0.619 0.619 -2.294) 2.456 6.583 ( 0.403 0.403 0.680) 0.887 6.583 ( 1.690 1.690 -0.786) 2.515 6.708 ( 2.629 2.629 2.127) 4.284 6.785 ( -4.316 -4.316 -5.170) 7.999 6.794 ( -2.949 -2.949 -4.619) 6.223 6.850 ( -0.578 -0.578 -5.946) 6.002 6.905 ( 0.113 0.113 -2.094) 2.100 6.961 ( 0.553 0.553 1.193) 1.426 7.385 ( -1.874 -1.874 -4.131) 4.907 7.407 ( -3.007 -3.007 -2.454) 4.910 7.482 ( 1.362 1.362 -4.462) 4.860 7.580 ( 5.226 5.226 -7.999) 10.891 7.755 ( -2.630 -2.630 7.135) 8.046 7.807 ( -0.398 -0.398 6.165) 6.190 7.923 ( -1.817 -1.817 2.067) 3.298 7.967 ( -2.255 -2.255 4.756) 5.726 8.186 ( 1.638 1.638 -1.065) 2.549 8.186 ( 1.856 1.856 0.713) 2.720 8.396 ( -5.081 -5.081 0.177) 7.188 8.615 ( -1.895 -1.895 -2.915) 3.960 10.539 ( -2.003 -2.003 -0.083) 2.834 10.549 ( -1.828 -1.828 0.357) 2.610 10.764 ( 1.654 1.654 3.680) 4.360 10.770 ( 2.101 2.101 0.964) 3.123 10.793 ( 0.393 0.393 3.006) 3.057 10.819 ( 1.605 1.605 4.725) 5.242 11.252 ( -3.019 -3.019 -6.021) 7.381 11.265 ( -3.749 -3.749 -5.456) 7.608 11.307 ( 2.627 2.627 -0.144) 3.718 11.448 ( 4.477 4.477 5.903) 8.656 11.525 ( 2.034 2.034 -4.334) 5.201 11.715 ( -2.038 -2.038 -0.636) 2.951 11.742 ( -3.155 -3.155 4.447) 6.299 11.886 ( 3.308 3.308 -0.853) 4.755 11.933 ( 1.999 1.999 4.145) 5.018 11.997 ( 3.621 3.621 -2.671) 5.776 12.017 ( 0.446 0.446 -1.037) 1.214 12.976 ( -4.646 -4.646 -8.050) 10.391 12.996 ( -3.885 -3.885 -9.367) 10.859 13.166 ( -7.030 -7.030 6.695) 11.986 13.328 ( 4.434 4.434 -3.629) 7.244 13.396 ( 1.493 1.493 -1.511) 2.596 13.424 ( 1.234 1.234 4.115) 4.470 13.445 ( 1.230 1.230 3.204) 3.646 19.747 ( -1.142 -1.142 2.185) 2.717 19.776 ( -0.956 -0.956 3.499) 3.752 20.062 ( 2.638 2.638 -6.734) 7.698 20.326 ( -4.362 -4.362 -4.429) 7.593 20.370 ( -8.645 -8.645 1.954) 12.381 20.832 ( -5.715 -5.715 -3.133) 8.668 21.008 ( 4.440 4.440 0.249) 6.285 21.008 ( 4.422 4.422 -0.142) 6.256 21.153 ( 7.844 7.844 2.664) 11.408 21.171 ( 5.293 5.293 5.063) 9.037 22.112 ( -0.309 -0.309 -4.922) 4.941 22.162 ( 2.700 2.700 -7.897) 8.772 22.222 ( 1.355 1.355 -0.065) 1.917 22.321 ( -2.254 -2.254 2.015) 3.772 22.333 ( -1.614 -1.614 1.947) 3.000 22.409 ( -2.972 -2.972 3.699) 5.599 22.692 ( -0.480 -0.480 -1.539) 1.682 22.918 ( -2.068 -2.068 -9.267) 9.717 23.119 ( 0.894 0.894 1.602) 2.041 23.143 ( 0.302 0.302 3.065) 3.095 23.164 ( 1.592 1.592 2.873) 3.650 23.268 ( 1.676 1.676 1.548) 2.832 23.439 ( -0.453 -0.453 -0.214) 0.675 23.473 ( -3.288 -3.288 3.778) 5.992 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 2.040 3.782 11.746) 12.507 0.907 ( -1.202 6.548 11.986) 13.711 1.321 ( -2.388 -4.029 -4.185) 6.281 1.366 ( -1.596 -3.355 -2.789) 4.646 1.456 ( -3.873 -1.647 -2.998) 5.167 1.523 ( -6.184 -1.872 2.149) 6.809 1.586 ( -4.358 -8.534 -5.389) 10.994 1.639 ( -9.421 -6.844 -4.292) 12.410 1.819 ( 6.575 1.114 -3.166) 7.382 1.858 ( 6.838 2.247 2.580) 7.647 1.936 ( 6.371 3.513 2.664) 7.748 2.014 ( 3.853 3.246 1.280) 5.198 2.170 ( -0.217 4.587 2.030) 5.021 2.365 ( 1.560 -1.922 -2.302) 3.381 2.442 ( -3.507 0.738 -0.160) 3.588 2.595 ( 1.567 -7.006 -0.268) 7.184 2.731 ( -5.670 2.825 0.061) 6.335 2.796 ( -3.487 -3.634 2.082) 5.450 2.871 ( 1.758 1.908 1.781) 3.147 2.881 ( 1.162 2.157 0.097) 2.452 2.968 ( 3.683 -4.811 3.756) 7.129 3.174 ( -1.533 5.708 7.570) 9.604 3.337 ( 0.346 1.042 -3.467) 3.637 3.368 ( -3.932 -3.323 -7.944) 9.466 3.580 ( -3.130 -4.106 0.205) 5.167 3.613 ( -5.620 -4.404 -2.735) 7.646 3.739 ( 7.342 0.705 -0.409) 7.387 3.835 ( -1.526 5.465 0.956) 5.754 3.868 ( 1.922 1.834 2.277) 3.499 3.960 ( -2.751 5.491 -2.660) 6.693 4.096 ( 2.319 1.801 -2.993) 4.193 4.141 ( 1.317 0.652 -4.393) 4.632 4.219 ( 5.538 -2.553 4.028) 7.308 4.252 ( 3.493 -3.387 2.055) 5.282 4.399 ( -1.492 3.612 5.561) 6.797 4.521 ( 2.212 -0.012 3.679) 4.293 4.602 ( -1.664 6.763 0.699) 7.000 4.811 ( -1.563 -5.949 -2.634) 6.692 4.914 ( -0.722 -3.075 -3.150) 4.461 5.056 ( -3.124 -6.035 -2.800) 7.350 5.110 ( -4.659 0.641 2.872) 5.510 5.315 ( -6.521 -6.351 -4.461) 10.137 5.673 ( 4.526 10.253 10.326) 15.239 5.717 ( 6.075 8.234 13.308) 16.787 6.276 ( 6.106 6.514 1.187) 9.007 6.483 ( 2.945 -0.578 -5.993) 6.703 6.577 ( 1.558 0.244 -4.150) 4.439 6.614 ( 0.683 -2.092 -2.559) 3.375 6.632 ( 3.138 -0.103 -4.469) 5.462 6.702 ( -3.002 -1.711 -1.379) 3.721 6.741 ( 1.849 -1.851 -3.944) 4.733 6.810 ( 4.500 0.095 0.460) 4.525 6.860 ( 1.380 4.648 -0.831) 4.919 7.009 ( -1.161 4.805 -2.023) 5.342 7.307 ( -0.012 -0.911 -3.830) 3.937 7.351 ( -3.788 0.438 -4.123) 5.616 7.460 ( 1.374 2.467 -2.169) 3.561 7.542 ( 4.019 2.827 -5.636) 7.477 7.751 ( -4.051 -4.928 0.947) 6.449 7.807 ( -0.142 -5.468 1.131) 5.586 7.931 ( -4.767 -2.935 5.357) 7.749 7.979 ( -3.419 -5.205 5.610) 8.381 8.234 ( -0.353 2.175 2.503) 3.335 8.269 ( -0.353 2.351 5.258) 5.771 8.339 ( -3.924 -4.362 1.921) 6.173 8.527 ( -2.530 -3.956 -4.027) 6.186 10.521 ( -0.786 -1.782 1.526) 2.475 10.540 ( -1.122 -1.761 1.389) 2.508 10.796 ( 0.663 0.955 0.074) 1.165 10.815 ( -0.081 -0.346 1.335) 1.381 10.855 ( 0.372 2.479 3.941) 4.670 10.904 ( 0.473 2.065 3.532) 4.118 11.123 ( -1.870 -4.001 -4.764) 6.496 11.145 ( -1.864 -3.955 -4.024) 5.942 11.361 ( 3.144 4.356 0.122) 5.373 11.479 ( 2.374 1.196 -4.786) 5.474 11.594 ( 2.852 4.155 2.567) 5.656 11.669 ( -3.226 -1.509 -1.665) 3.931 11.795 ( 0.911 3.500 3.903) 5.321 11.889 ( 5.014 2.264 -3.225) 6.377 11.974 ( 2.801 -0.568 5.816) 6.481 12.058 ( 1.325 4.337 2.013) 4.962 12.070 ( 0.704 3.554 1.098) 3.786 12.640 ( 2.948 -17.167 -11.552) 20.901 12.931 ( -15.163 6.258 -8.664) 18.551 13.153 ( -10.008 -8.513 7.181) 14.973 13.326 ( 7.934 3.178 -3.959) 9.420 13.392 ( 4.181 0.154 0.197) 4.189 13.490 ( 1.348 1.826 2.129) 3.112 13.512 ( 0.119 1.834 1.786) 2.563 19.760 ( -0.057 -1.324 3.331) 3.585 19.826 ( -4.503 -0.270 2.968) 5.400 19.990 ( 3.997 -0.417 -4.236) 5.839 20.170 ( 1.742 -9.831 -1.130) 10.048 20.389 ( -12.431 3.583 3.444) 13.388 20.691 ( -9.060 -6.393 -5.246) 12.267 21.031 ( 11.278 1.394 -0.297) 11.367 21.051 ( 9.504 1.282 -0.305) 9.595 21.318 ( 2.527 9.639 1.637) 10.099 21.325 ( 2.007 8.321 2.657) 8.963 22.008 ( 0.588 2.814 -11.425) 11.781 22.049 ( 2.548 3.393 -12.896) 13.576 22.232 ( -1.204 -2.703 4.115) 5.069 22.316 ( 2.416 -6.300 5.495) 8.702 22.399 ( -1.814 1.378 5.400) 5.861 22.455 ( -3.802 1.517 4.606) 6.162 22.655 ( -0.729 -1.260 -2.125) 2.576 22.745 ( -0.500 -4.982 -7.993) 9.432 23.159 ( 0.739 0.734 2.225) 2.457 23.185 ( 0.548 -0.190 2.209) 2.284 23.235 ( 0.156 2.450 3.291) 4.106 23.310 ( 0.491 0.158 2.194) 2.254 23.422 ( -1.468 -0.485 -0.860) 1.769 23.462 ( -3.162 -3.339 1.194) 4.751 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -1.451 -2.490 2.490) 3.809 1.037 ( 0.916 -4.392 4.392) 6.278 1.241 ( -6.652 2.437 -2.437) 7.492 1.321 ( -4.357 -2.346 2.346) 5.476 1.412 ( -6.381 0.578 -0.578) 6.433 1.455 ( -4.874 -2.206 2.206) 5.787 1.525 ( -6.345 -0.291 0.291) 6.358 1.547 ( -7.027 -2.255 2.255) 7.717 1.793 ( 10.135 2.766 -2.766) 10.864 1.860 ( 12.313 -2.084 2.084) 12.661 2.017 ( 3.666 2.486 -2.486) 5.079 2.057 ( 5.125 -0.113 0.113) 5.127 2.287 ( -0.206 1.181 -1.181) 1.683 2.294 ( 0.742 0.722 -0.722) 1.262 2.453 ( -3.110 0.799 -0.799) 3.309 2.528 ( 2.202 -4.404 4.404) 6.606 2.760 ( -4.707 -0.996 0.996) 4.913 2.771 ( -3.389 -1.881 1.881) 4.308 2.886 ( 0.272 0.475 -0.475) 0.725 2.941 ( 2.940 -2.591 2.591) 4.698 3.053 ( 0.288 0.744 -0.744) 1.091 3.094 ( 2.243 -1.178 1.178) 2.794 3.326 ( -3.909 1.748 -1.748) 4.625 3.378 ( -0.842 -1.793 1.793) 2.672 3.534 ( -6.996 -0.859 0.859) 7.101 3.536 ( -6.283 -0.936 0.936) 6.421 3.793 ( 3.932 3.194 -3.194) 5.989 3.819 ( 6.682 2.548 -2.548) 7.591 3.938 ( -3.384 3.667 -3.667) 6.192 3.970 ( -0.109 2.954 -2.954) 4.179 4.083 ( -0.186 0.875 -0.875) 1.252 4.096 ( -0.457 0.651 -0.651) 1.028 4.234 ( 7.902 -2.628 2.628) 8.732 4.238 ( 6.506 -2.585 2.585) 7.463 4.519 ( 0.244 -0.091 0.091) 0.276 4.525 ( -0.118 -0.803 0.803) 1.142 4.692 ( -2.294 1.206 -1.206) 2.859 4.716 ( -1.446 -0.278 0.278) 1.499 4.869 ( -5.309 0.711 -0.711) 5.404 4.945 ( 0.322 -4.203 4.203) 5.952 5.182 ( -7.110 -0.849 0.849) 7.210 5.192 ( -6.789 -1.783 1.783) 7.242 5.871 ( 5.602 -0.021 0.021) 5.602 5.902 ( 6.671 -2.110 2.110) 7.307 6.347 ( 2.470 4.030 -4.030) 6.211 6.383 ( 3.422 1.992 -1.992) 4.432 6.510 ( 3.162 3.221 -3.221) 5.545 6.551 ( 5.487 1.910 -1.910) 6.116 6.649 ( 2.099 -0.622 0.622) 2.276 6.660 ( 2.117 -1.004 1.004) 2.549 6.705 ( -1.203 2.721 -2.721) 4.032 6.792 ( 4.027 -1.651 1.651) 4.655 6.949 ( -0.882 6.933 -6.933) 9.845 7.014 ( 2.537 3.328 -3.328) 5.347 7.285 ( -2.659 4.197 -4.197) 6.504 7.301 ( 0.223 1.740 -1.740) 2.471 7.480 ( 1.498 1.947 -1.947) 3.134 7.507 ( 2.078 1.666 -1.666) 3.142 7.714 ( -5.528 -1.744 1.744) 6.054 7.775 ( -1.202 -3.773 3.773) 5.469 7.948 ( -4.064 -5.573 5.573) 8.868 7.982 ( -2.462 -6.631 6.631) 9.695 8.280 ( -2.502 -1.867 1.867) 3.638 8.294 ( -2.204 -2.670 2.670) 4.372 8.398 ( -3.213 -0.024 0.024) 3.213 8.414 ( -2.142 -1.093 1.093) 2.641 10.525 ( -0.604 -1.395 1.395) 2.064 10.534 ( -0.371 -1.950 1.950) 2.782 10.805 ( -0.295 0.203 -0.203) 0.411 10.816 ( -0.061 -0.552 0.552) 0.784 10.935 ( 0.060 -0.696 0.696) 0.987 10.935 ( 0.005 -0.670 0.670) 0.947 11.055 ( -1.658 0.518 -0.518) 1.812 11.068 ( -0.613 -0.360 0.360) 0.798 11.418 ( 2.597 2.661 -2.661) 4.572 11.428 ( 3.088 2.095 -2.095) 4.279 11.636 ( -2.734 0.129 -0.129) 2.740 11.638 ( -2.061 0.184 -0.184) 2.077 11.858 ( 7.362 2.890 -2.890) 8.421 11.871 ( 7.209 1.981 -1.981) 7.734 12.073 ( -0.736 2.767 -2.767) 3.981 12.095 ( 0.398 2.828 -2.828) 4.020 12.235 ( 1.501 -4.600 4.600) 6.676 12.267 ( 2.769 -5.408 5.408) 8.134 12.916 ( -17.030 7.589 -7.589) 20.130 13.140 ( -10.122 -7.586 7.586) 14.749 13.320 ( 8.620 3.365 -3.365) 9.846 13.396 ( 5.044 -0.903 0.903) 5.203 13.525 ( 0.453 0.870 -0.870) 1.311 13.531 ( 1.070 -0.171 0.171) 1.097 19.802 ( -2.022 -1.437 1.437) 2.866 19.812 ( -1.924 -2.082 2.082) 3.517 19.978 ( -0.326 1.360 -1.360) 1.951 20.074 ( 5.588 -5.355 5.355) 9.412 20.525 ( -11.288 0.243 -0.243) 11.293 20.526 ( -10.832 0.161 -0.161) 10.834 21.043 ( 11.744 0.912 -0.912) 11.815 21.051 ( 11.792 0.457 -0.457) 11.810 21.410 ( 1.220 3.372 -3.372) 4.922 21.413 ( 1.332 3.212 -3.212) 4.734 21.934 ( 0.464 9.000 -9.000) 12.737 21.970 ( 2.677 8.570 -8.570) 12.412 22.251 ( -0.994 -5.086 5.086) 7.261 22.300 ( 1.508 -6.308 6.308) 9.047 22.487 ( -2.337 0.037 -0.037) 2.337 22.512 ( -0.797 -1.641 1.641) 2.453 22.614 ( -1.163 0.389 -0.389) 1.287 22.624 ( -0.799 -0.123 0.123) 0.818 23.187 ( 0.632 -0.918 0.918) 1.444 23.193 ( 0.966 -1.228 1.228) 1.987 23.296 ( -0.435 -0.216 0.216) 0.531 23.314 ( 0.689 -1.618 1.618) 2.390 23.422 ( -2.996 -0.421 0.421) 3.055 23.429 ( -2.458 -0.857 0.857) 2.740 ======================= Grid point 17 (8/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -1.220 -1.220 7.567) 7.761 1.064 ( 1.441 1.441 11.109) 11.294 1.211 ( -4.991 -4.991 -2.751) 7.576 1.261 ( -5.531 -5.531 -2.425) 8.190 1.384 ( -4.338 -4.338 0.268) 6.140 1.448 ( -6.437 -6.437 -0.723) 9.132 1.469 ( -3.849 -3.849 0.380) 5.457 1.502 ( -5.353 -5.353 1.089) 7.648 1.856 ( 6.624 6.624 -4.978) 10.608 1.996 ( 6.536 6.536 0.895) 9.286 2.026 ( 4.567 4.567 -1.489) 6.628 2.097 ( 3.313 3.313 -0.137) 4.688 2.225 ( 2.850 2.850 4.178) 5.805 2.327 ( 0.172 0.172 -5.146) 5.152 2.408 ( -2.404 -2.404 0.278) 3.411 2.647 ( -1.823 -1.823 2.975) 3.936 2.678 ( -3.578 -3.578 5.711) 7.631 2.760 ( -5.245 -5.245 2.551) 7.844 2.885 ( 1.857 1.857 -0.286) 2.641 2.937 ( 0.837 0.837 -0.166) 1.196 3.076 ( 0.914 0.914 7.950) 8.055 3.200 ( -0.575 -0.575 -6.358) 6.410 3.226 ( -0.522 -0.522 1.281) 1.478 3.371 ( -0.325 -0.325 3.617) 3.646 3.483 ( -6.360 -6.360 -1.027) 9.053 3.506 ( -6.050 -6.050 -0.950) 8.609 3.802 ( 4.016 4.016 -2.655) 6.269 3.830 ( 3.726 3.726 -2.499) 5.832 3.908 ( 4.456 4.456 -4.821) 7.935 3.929 ( 3.630 3.630 -1.790) 5.436 4.080 ( -1.241 -1.241 -2.618) 3.152 4.084 ( 1.086 1.086 -2.108) 2.608 4.313 ( 2.477 2.477 0.936) 3.626 4.329 ( 2.373 2.373 0.533) 3.398 4.493 ( 0.915 0.915 8.545) 8.642 4.572 ( 0.845 0.845 0.383) 1.255 4.622 ( -0.235 -0.235 2.099) 2.125 4.714 ( -3.279 -3.279 -3.790) 5.989 4.818 ( -3.879 -3.879 -3.101) 6.301 5.044 ( -3.748 -3.748 3.321) 6.255 5.059 ( -3.755 -3.755 4.500) 6.960 5.167 ( -7.989 -7.989 -1.842) 11.448 5.908 ( 7.617 7.617 8.903) 13.975 5.974 ( 4.859 4.859 8.377) 10.835 6.331 ( 5.463 5.463 -7.774) 10.960 6.398 ( 1.968 1.968 -11.103) 11.447 6.525 ( 3.686 3.686 -0.489) 5.236 6.591 ( 0.497 0.497 -1.803) 1.935 6.665 ( 4.489 4.489 -6.284) 8.933 6.666 ( 2.131 2.131 -2.171) 3.715 6.718 ( -0.985 -0.985 2.391) 2.767 6.796 ( -0.208 -0.208 -5.458) 5.466 6.922 ( 6.821 6.821 -0.254) 9.649 6.986 ( 4.156 4.156 -4.260) 7.259 7.203 ( 0.423 0.423 -9.440) 9.459 7.291 ( 2.174 2.174 -3.176) 4.420 7.485 ( 2.504 2.504 1.354) 3.792 7.530 ( 1.484 1.484 -2.600) 3.341 7.673 ( -5.822 -5.822 0.868) 8.279 7.789 ( -3.050 -3.050 1.072) 4.444 7.974 ( -6.953 -6.953 10.872) 14.659 8.012 ( -7.522 -7.522 8.085) 13.362 8.277 ( -1.034 -1.034 5.021) 5.230 8.314 ( -3.724 -3.724 2.563) 5.856 8.326 ( -0.973 -0.973 3.927) 4.161 8.426 ( -4.323 -4.323 -2.820) 6.732 10.533 ( -1.338 -1.338 2.415) 3.068 10.546 ( -1.934 -1.934 1.887) 3.323 10.803 ( 0.276 0.276 0.489) 0.625 10.819 ( -0.810 -0.810 0.229) 1.168 10.924 ( 1.325 1.325 3.954) 4.376 10.953 ( 0.323 0.323 2.133) 2.181 11.034 ( -2.373 -2.373 -3.277) 4.691 11.073 ( -2.177 -2.177 -1.722) 3.528 11.408 ( 4.643 4.643 -1.387) 6.711 11.448 ( 2.848 2.848 -5.076) 6.480 11.610 ( -1.317 -1.317 -1.334) 2.290 11.617 ( 0.000 0.000 -0.395) 0.395 11.912 ( 7.857 7.857 0.824) 11.141 11.938 ( 5.617 5.617 -1.428) 8.071 12.022 ( 1.518 1.518 -2.994) 3.684 12.045 ( 2.219 2.219 -5.725) 6.529 12.226 ( 2.984 2.984 17.149) 17.661 12.567 ( -6.858 -6.858 -8.911) 13.171 12.567 ( -7.203 -7.203 -6.773) 12.233 13.121 ( -10.181 -10.181 8.798) 16.874 13.377 ( 5.326 5.326 -2.725) 8.010 13.412 ( 2.972 2.972 -3.050) 5.192 13.519 ( 1.100 1.100 -0.867) 1.781 13.549 ( 0.506 0.506 2.018) 2.142 19.795 ( -1.856 -1.856 3.703) 4.539 19.816 ( -3.272 -3.272 2.730) 5.372 19.963 ( 0.802 0.802 -2.766) 2.990 20.252 ( -0.793 -0.793 5.669) 5.779 20.307 ( -2.819 -2.819 5.896) 7.118 20.483 ( -8.726 -8.726 -6.866) 14.122 21.144 ( 5.986 5.986 -1.672) 8.629 21.150 ( 5.747 5.747 -1.718) 8.308 21.380 ( 5.487 5.487 -1.637) 7.931 21.381 ( 5.094 5.094 -1.706) 7.404 21.868 ( 4.749 4.749 -11.930) 13.691 21.921 ( 5.845 5.845 -12.453) 14.947 22.293 ( -1.936 -1.936 7.051) 7.564 22.366 ( -4.337 -4.337 2.427) 6.596 22.456 ( 0.687 0.687 4.361) 4.468 22.505 ( -0.124 -0.124 6.040) 6.042 22.606 ( -1.823 -1.823 -2.061) 3.301 22.626 ( -2.868 -2.868 -5.038) 6.468 23.201 ( 0.310 0.310 2.176) 2.220 23.216 ( -0.356 -0.356 1.258) 1.355 23.284 ( 0.870 0.870 2.766) 3.027 23.353 ( -0.622 -0.622 3.511) 3.620 23.379 ( -2.191 -2.191 -0.564) 3.149 23.421 ( -3.573 -3.573 -0.231) 5.058 ======================= Grid point 64 (9/20) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 6.832 6.832 6.832) 11.834 0.792 ( 6.832 6.832 6.832) 11.834 1.347 ( -4.043 -4.043 -4.043) 7.004 1.420 ( -0.917 -0.917 -0.917) 1.589 1.420 ( -0.917 -0.917 -0.917) 1.589 1.445 ( -5.182 -5.182 -5.182) 8.975 1.587 ( -8.476 -8.476 -8.476) 14.682 1.587 ( -8.476 -8.476 -8.476) 14.682 1.868 ( 10.129 10.129 10.129) 17.544 1.911 ( 4.303 4.303 4.303) 7.453 2.006 ( 0.967 0.967 0.967) 1.675 2.006 ( 0.967 0.967 0.967) 1.675 2.159 ( 1.261 1.261 1.261) 2.183 2.407 ( -0.653 -0.653 -0.653) 1.130 2.407 ( -0.653 -0.653 -0.653) 1.130 2.607 ( -0.889 -0.889 -0.889) 1.540 2.710 ( -3.186 -3.186 -3.186) 5.519 2.710 ( -3.186 -3.186 -3.186) 5.519 2.879 ( 0.824 0.824 0.824) 1.428 2.953 ( 0.962 0.962 0.962) 1.665 2.953 ( 0.962 0.962 0.962) 1.665 3.061 ( 5.570 5.570 5.570) 9.648 3.399 ( -1.959 -1.959 -1.959) 3.392 3.399 ( -1.959 -1.959 -1.959) 3.392 3.554 ( -5.799 -5.799 -5.799) 10.044 3.554 ( -5.799 -5.799 -5.799) 10.044 3.776 ( 4.947 4.947 4.947) 8.568 3.830 ( 1.511 1.511 1.511) 2.618 3.908 ( 1.992 1.992 1.992) 3.451 3.908 ( 1.992 1.992 1.992) 3.451 4.187 ( 0.279 0.279 0.279) 0.483 4.187 ( 0.279 0.279 0.279) 0.483 4.246 ( 1.657 1.657 1.657) 2.870 4.246 ( 1.657 1.657 1.657) 2.870 4.292 ( 1.520 1.520 1.520) 2.633 4.562 ( 1.767 1.767 1.767) 3.060 4.562 ( 1.767 1.767 1.767) 3.060 4.821 ( -4.052 -4.052 -4.052) 7.019 4.954 ( -0.525 -0.525 -0.525) 0.909 5.036 ( -3.373 -3.373 -3.373) 5.843 5.036 ( -3.373 -3.373 -3.373) 5.843 5.303 ( -7.219 -7.219 -7.219) 12.503 5.641 ( 9.896 9.896 9.896) 17.140 5.641 ( 9.896 9.896 9.896) 17.140 6.329 ( 5.258 5.258 5.258) 9.107 6.568 ( 1.113 1.113 1.113) 1.928 6.605 ( 0.110 0.110 0.110) 0.191 6.605 ( 0.110 0.110 0.110) 0.191 6.694 ( -2.450 -2.450 -2.450) 4.243 6.694 ( -2.450 -2.450 -2.450) 4.243 6.838 ( 6.054 6.054 6.054) 10.486 6.860 ( -1.676 -1.676 -1.676) 2.903 6.860 ( -1.676 -1.676 -1.676) 2.903 6.980 ( 1.875 1.875 1.875) 3.247 7.331 ( -1.885 -1.885 -1.885) 3.264 7.331 ( -1.885 -1.885 -1.885) 3.264 7.503 ( 0.187 0.187 0.187) 0.323 7.687 ( -1.185 -1.185 -1.185) 2.053 7.687 ( -1.185 -1.185 -1.185) 2.053 7.778 ( 0.072 0.072 0.072) 0.124 7.870 ( -2.999 -2.999 -2.999) 5.195 7.870 ( -2.999 -2.999 -2.999) 5.195 8.232 ( 1.472 1.472 1.472) 2.549 8.232 ( 1.472 1.472 1.472) 2.549 8.273 ( -2.941 -2.941 -2.941) 5.093 8.536 ( -3.852 -3.852 -3.852) 6.672 10.513 ( -0.351 -0.351 -0.351) 0.608 10.513 ( -0.351 -0.351 -0.351) 0.608 10.807 ( 0.479 0.479 0.479) 0.830 10.807 ( 0.479 0.479 0.479) 0.830 10.825 ( 2.644 2.644 2.644) 4.580 10.877 ( 2.424 2.424 2.424) 4.199 11.152 ( -3.946 -3.946 -3.946) 6.835 11.152 ( -3.946 -3.946 -3.946) 6.835 11.388 ( 2.765 2.765 2.765) 4.790 11.528 ( 0.542 0.542 0.542) 0.939 11.658 ( -1.975 -1.975 -1.975) 3.421 11.658 ( -1.975 -1.975 -1.975) 3.421 11.685 ( 9.389 9.389 9.389) 16.262 11.961 ( 1.398 1.398 1.398) 2.421 11.961 ( 1.398 1.398 1.398) 2.421 12.069 ( 2.077 2.077 2.077) 3.598 12.069 ( 2.077 2.077 2.077) 3.598 12.865 ( -6.306 -6.306 -6.306) 10.922 12.891 ( -6.570 -6.570 -6.570) 11.379 12.891 ( -6.570 -6.570 -6.570) 11.379 13.421 ( 1.871 1.871 1.871) 3.240 13.438 ( 1.059 1.059 1.059) 1.835 13.479 ( 2.194 2.194 2.194) 3.800 13.479 ( 2.194 2.194 2.194) 3.800 19.753 ( 0.280 0.280 0.280) 0.486 19.753 ( 0.280 0.280 0.280) 0.486 20.122 ( 0.274 0.274 0.274) 0.475 20.196 ( -3.415 -3.415 -3.415) 5.915 20.196 ( -3.415 -3.415 -3.415) 5.915 20.661 ( -6.731 -6.731 -6.731) 11.659 21.132 ( 3.899 3.899 3.899) 6.753 21.132 ( 3.899 3.899 3.899) 6.753 21.314 ( 4.917 4.917 4.917) 8.516 21.314 ( 4.917 4.917 4.917) 8.516 22.115 ( 0.018 0.018 0.018) 0.031 22.191 ( -2.971 -2.971 -2.971) 5.146 22.191 ( -2.971 -2.971 -2.971) 5.146 22.323 ( -1.726 -1.726 -1.726) 2.989 22.329 ( 2.736 2.736 2.736) 4.739 22.329 ( 2.736 2.736 2.736) 4.739 22.666 ( -1.460 -1.460 -1.460) 2.529 22.816 ( -5.493 -5.493 -5.493) 9.514 23.159 ( 1.439 1.439 1.439) 2.492 23.159 ( 1.439 1.439 1.439) 2.492 23.213 ( 1.877 1.877 1.877) 3.251 23.298 ( 0.784 0.784 0.784) 1.358 23.418 ( -1.173 -1.173 -1.173) 2.032 23.418 ( -1.173 -1.173 -1.173) 2.032 ======================= Grid point 65 (10/20) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 3.140 5.326 5.326) 8.160 0.984 ( 1.127 5.199 5.199) 7.438 1.205 ( -5.664 -3.580 -3.580) 7.597 1.259 ( -3.676 -6.025 -6.025) 9.280 1.351 ( -6.984 -3.579 -3.579) 8.625 1.370 ( -9.375 -4.076 -4.076) 11.005 1.444 ( -5.165 -1.025 -1.025) 5.365 1.448 ( -5.561 -1.125 -1.125) 5.784 1.987 ( 10.734 0.979 0.979) 10.823 1.994 ( 10.511 0.148 0.148) 10.513 2.093 ( 5.703 3.440 3.440) 7.496 2.095 ( 2.717 2.567 2.567) 4.535 2.235 ( 0.917 5.134 5.134) 7.319 2.366 ( 2.525 -2.766 -2.766) 4.656 2.437 ( -1.150 2.036 2.036) 3.101 2.521 ( 0.851 -4.288 -4.288) 6.124 2.664 ( -8.327 0.173 0.173) 8.331 2.675 ( -6.883 -0.692 -0.692) 6.952 2.940 ( 2.529 0.016 0.016) 2.529 2.956 ( 2.769 -0.892 -0.892) 3.043 2.985 ( 4.077 7.025 7.025) 10.739 3.197 ( -1.271 -1.455 -1.455) 2.418 3.268 ( -0.034 -1.920 -1.920) 2.716 3.356 ( -1.283 -1.503 -1.503) 2.483 3.431 ( -9.512 -2.785 -2.785) 10.296 3.450 ( -7.465 -2.090 -2.090) 8.029 3.870 ( 6.043 1.573 1.573) 6.440 3.874 ( 2.054 1.191 1.191) 2.656 3.943 ( 2.903 2.918 2.918) 5.046 3.986 ( -0.327 1.221 1.221) 1.758 4.103 ( -0.928 -3.189 -3.189) 4.604 4.112 ( -2.062 -3.121 -3.121) 4.872 4.309 ( 7.962 1.865 1.865) 8.387 4.322 ( 6.917 1.387 1.387) 7.190 4.439 ( -2.127 6.603 6.603) 9.577 4.564 ( 3.487 -1.633 -1.633) 4.182 4.638 ( -2.357 2.536 2.536) 4.292 4.702 ( -4.646 -3.286 -3.286) 6.571 4.879 ( 0.457 -2.830 -2.830) 4.028 4.906 ( -3.970 -4.571 -4.571) 7.586 5.021 ( -9.406 1.975 1.975) 9.812 5.124 ( -8.556 -5.443 -5.443) 11.509 5.907 ( 8.446 8.091 8.091) 14.222 5.926 ( 7.527 7.655 7.655) 13.185 6.446 ( 8.014 1.602 1.602) 8.328 6.492 ( 5.124 -4.585 -4.585) 8.264 6.571 ( -1.094 0.028 0.028) 1.095 6.605 ( 0.451 -0.176 -0.176) 0.516 6.678 ( 1.611 -0.404 -0.404) 1.709 6.684 ( 2.584 -0.017 -0.017) 2.584 6.792 ( 0.909 -1.324 -1.324) 2.082 6.794 ( 0.678 -2.332 -2.332) 3.366 7.009 ( 6.905 4.901 4.901) 9.784 7.049 ( 2.257 1.661 1.661) 3.258 7.294 ( -0.885 -0.266 -0.266) 0.962 7.309 ( -1.902 -0.589 -0.589) 2.076 7.511 ( 2.629 0.929 0.929) 2.939 7.582 ( 2.241 -4.440 -4.440) 6.666 7.660 ( -4.567 0.157 0.157) 4.572 7.715 ( -1.003 -3.654 -3.654) 5.265 7.844 ( -7.702 0.393 0.393) 7.722 7.845 ( -7.586 -0.154 -0.154) 7.589 8.236 ( -1.875 0.322 0.322) 1.930 8.248 ( -0.109 -0.080 -0.080) 0.157 8.301 ( -3.374 3.208 3.208) 5.654 8.414 ( -4.671 -4.737 -4.737) 8.167 10.511 ( 0.024 0.299 0.299) 0.424 10.517 ( -0.546 0.012 0.012) 0.547 10.810 ( 0.325 -0.053 -0.053) 0.334 10.810 ( 0.074 -0.050 -0.050) 0.102 10.903 ( 1.278 2.854 2.854) 4.233 10.936 ( 0.878 1.366 1.366) 2.122 11.049 ( -2.351 -2.607 -2.607) 4.373 11.063 ( -3.069 -2.708 -2.708) 4.907 11.457 ( 3.924 2.328 2.328) 5.122 11.512 ( 3.005 -1.560 -1.560) 3.729 11.610 ( -1.635 -0.707 -0.707) 1.917 11.615 ( -2.230 -0.956 -0.956) 2.608 11.956 ( 8.920 3.845 3.845) 10.447 11.988 ( 5.538 0.064 0.064) 5.538 12.056 ( 3.562 9.987 9.987) 14.566 12.103 ( 0.842 0.817 0.817) 1.429 12.122 ( 0.439 2.587 2.587) 3.686 12.477 ( 6.860 -15.704 -15.704) 23.244 12.823 ( -16.381 -1.007 -1.007) 16.443 12.824 ( -15.643 -1.253 -1.253) 15.744 13.449 ( 4.746 0.468 0.468) 4.792 13.453 ( 4.651 0.165 0.165) 4.657 13.525 ( 0.723 1.287 1.287) 1.959 13.534 ( 0.064 0.861 0.861) 1.219 19.757 ( -0.683 0.644 0.644) 1.139 19.772 ( -2.611 -0.040 -0.040) 2.612 20.065 ( 5.970 -1.145 -1.145) 6.186 20.091 ( 2.904 -2.744 -2.744) 4.846 20.287 ( -11.387 5.827 5.827) 14.056 20.469 ( -9.593 -7.132 -7.132) 13.919 21.199 ( 9.180 1.165 1.165) 9.327 21.201 ( 8.706 1.097 1.097) 8.843 21.429 ( 1.917 2.888 2.888) 4.511 21.429 ( 1.942 2.829 2.829) 4.447 22.063 ( 3.269 -2.146 -2.146) 4.460 22.076 ( 2.311 -3.294 -3.294) 5.200 22.194 ( -2.789 2.075 2.075) 4.048 22.258 ( -0.058 -2.400 -2.400) 3.395 22.435 ( 0.644 4.179 4.179) 5.945 22.448 ( -1.716 3.822 3.822) 5.671 22.612 ( -2.158 -2.154 -2.154) 3.733 22.651 ( -2.588 -5.548 -5.548) 8.261 23.190 ( 1.804 1.027 1.027) 2.316 23.200 ( 1.250 0.595 0.595) 1.507 23.271 ( 0.215 2.367 2.367) 3.354 23.312 ( 0.293 -0.115 -0.115) 0.335 23.382 ( -3.708 -1.134 -1.134) 4.041 23.385 ( -2.960 -1.075 -1.075) 3.327 ======================= Grid point 69 (11/20) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 19.283 0.000 0.000) 19.283 0.538 ( 19.283 0.000 0.000) 19.283 1.063 ( 34.981 0.000 0.000) 34.981 1.408 ( -1.084 -0.000 -0.000) 1.084 1.408 ( -1.084 -0.000 -0.000) 1.084 1.558 ( 7.560 0.000 0.000) 7.560 1.867 ( -7.828 -0.000 -0.000) 7.828 1.868 ( -6.398 -0.000 -0.000) 6.398 1.868 ( -6.398 -0.000 -0.000) 6.398 1.884 ( -11.513 -0.000 -0.000) 11.513 2.012 ( -6.137 -0.000 -0.000) 6.137 2.012 ( -6.137 -0.000 -0.000) 6.137 2.080 ( -0.658 -0.000 -0.000) 0.658 2.498 ( -1.991 -0.000 -0.000) 1.991 2.527 ( -7.745 -0.000 -0.000) 7.745 2.670 ( -0.652 -0.000 -0.000) 0.652 2.670 ( -0.652 -0.000 -0.000) 0.652 2.813 ( 5.826 0.000 0.000) 5.826 2.875 ( 0.258 0.000 0.000) 0.258 2.875 ( 0.258 0.000 0.000) 0.258 2.955 ( 2.093 0.000 0.000) 2.093 3.005 ( 8.026 0.000 0.000) 8.026 3.305 ( -4.789 -0.000 -0.000) 4.789 3.534 ( 2.575 0.000 0.000) 2.575 3.534 ( 2.575 0.000 0.000) 2.575 3.666 ( -5.795 -0.000 -0.000) 5.795 3.768 ( -6.459 -0.000 -0.000) 6.459 3.821 ( 4.447 0.000 0.000) 4.447 3.821 ( 4.447 0.000 0.000) 4.447 3.902 ( 2.372 0.000 0.000) 2.372 4.078 ( -1.256 -0.000 -0.000) 1.256 4.111 ( 5.844 0.000 0.000) 5.844 4.242 ( -3.884 -0.000 -0.000) 3.884 4.242 ( -3.884 -0.000 -0.000) 3.884 4.418 ( 5.079 0.000 0.000) 5.079 4.427 ( -2.191 -0.000 -0.000) 2.191 4.427 ( -2.191 -0.000 -0.000) 2.191 4.947 ( 4.212 0.000 0.000) 4.212 4.947 ( 4.212 0.000 0.000) 4.212 5.001 ( 9.245 0.000 0.000) 9.245 5.053 ( 6.904 0.000 0.000) 6.904 5.403 ( 5.397 0.000 0.000) 5.397 5.403 ( 5.397 0.000 0.000) 5.397 5.565 ( -6.213 -0.000 -0.000) 6.213 6.133 ( -2.833 -0.000 -0.000) 2.833 6.544 ( 0.811 0.000 0.000) 0.811 6.552 ( -4.712 -0.000 -0.000) 4.712 6.552 ( -4.712 -0.000 -0.000) 4.712 6.693 ( 2.613 0.000 0.000) 2.613 6.839 ( -5.767 -0.000 -0.000) 5.767 6.873 ( -3.761 -0.000 -0.000) 3.761 6.884 ( -4.701 -0.000 -0.000) 4.701 6.884 ( -4.701 -0.000 -0.000) 4.701 6.932 ( -0.926 -0.000 -0.000) 0.926 7.435 ( -6.958 -0.000 -0.000) 6.958 7.435 ( -6.958 -0.000 -0.000) 6.958 7.437 ( -3.986 -0.000 -0.000) 3.986 7.516 ( -4.764 -0.000 -0.000) 4.764 7.797 ( 7.230 0.000 0.000) 7.230 7.797 ( 7.230 0.000 0.000) 7.230 7.953 ( 11.366 0.000 0.000) 11.366 8.002 ( 10.243 0.000 0.000) 10.243 8.154 ( -3.629 -0.000 -0.000) 3.629 8.154 ( -3.629 -0.000 -0.000) 3.629 8.482 ( -0.224 -0.000 -0.000) 0.224 8.641 ( -2.557 -0.000 -0.000) 2.557 10.586 ( 0.170 0.000 0.000) 0.170 10.586 ( 0.170 0.000 0.000) 0.170 10.728 ( 2.609 0.000 0.000) 2.609 10.740 ( 4.241 0.000 0.000) 4.241 10.795 ( 4.852 0.000 0.000) 4.852 10.795 ( 4.852 0.000 0.000) 4.852 11.230 ( -1.536 -0.000 -0.000) 1.536 11.329 ( -7.047 -0.000 -0.000) 7.047 11.329 ( -7.047 -0.000 -0.000) 7.047 11.382 ( 4.210 0.000 0.000) 4.210 11.492 ( -3.872 -0.000 -0.000) 3.872 11.760 ( -7.165 -0.000 -0.000) 7.165 11.807 ( 7.910 0.000 0.000) 7.910 11.807 ( 7.910 0.000 0.000) 7.910 11.878 ( 2.755 0.000 0.000) 2.755 11.926 ( -6.205 -0.000 -0.000) 6.205 12.022 ( -2.580 -0.000 -0.000) 2.580 13.067 ( -6.718 -0.000 -0.000) 6.718 13.067 ( -6.718 -0.000 -0.000) 6.718 13.244 ( -5.776 -0.000 -0.000) 5.776 13.260 ( 7.430 0.000 0.000) 7.430 13.385 ( -4.316 -0.000 -0.000) 4.316 13.407 ( 4.047 0.000 0.000) 4.047 13.407 ( 4.047 0.000 0.000) 4.047 19.792 ( 4.138 0.000 0.000) 4.138 19.792 ( 4.138 0.000 0.000) 4.138 20.006 ( -6.108 -0.000 -0.000) 6.108 20.396 ( -6.350 -0.000 -0.000) 6.350 20.577 ( 1.349 0.000 0.000) 1.349 20.915 ( -1.299 -0.000 -0.000) 1.299 20.915 ( -1.299 -0.000 -0.000) 1.299 20.970 ( 1.037 0.000 0.000) 1.037 20.970 ( 1.037 0.000 0.000) 1.037 21.058 ( 2.967 0.000 0.000) 2.967 22.123 ( -7.516 -0.000 -0.000) 7.516 22.123 ( -7.516 -0.000 -0.000) 7.516 22.192 ( 2.588 0.000 0.000) 2.588 22.360 ( 1.267 0.000 0.000) 1.267 22.360 ( 1.267 0.000 0.000) 1.267 22.449 ( 2.949 0.000 0.000) 2.949 22.697 ( -1.734 -0.000 -0.000) 1.734 22.948 ( -9.433 -0.000 -0.000) 9.433 23.109 ( 2.046 0.000 0.000) 2.046 23.138 ( 3.509 0.000 0.000) 3.509 23.138 ( 3.509 0.000 0.000) 3.509 23.231 ( 2.664 0.000 0.000) 2.664 23.444 ( 0.167 0.000 0.000) 0.167 23.544 ( 3.971 0.000 0.000) 3.971 ======================= Grid point 72 (12/20) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 2.360 2.360 -2.360) 4.088 1.106 ( -1.648 -1.648 1.648) 2.854 1.125 ( -0.863 -0.863 0.438) 1.297 1.125 ( -0.580 -0.580 1.005) 1.297 1.260 ( -5.222 -5.222 3.390) 8.126 1.260 ( -4.001 -4.001 5.833) 8.126 1.407 ( -1.657 -1.657 1.325) 2.692 1.407 ( -1.436 -1.436 1.768) 2.692 2.046 ( 6.037 6.037 -6.037) 10.456 2.127 ( 1.433 1.433 -2.869) 3.513 2.127 ( 2.391 2.391 -0.955) 3.513 2.146 ( 0.382 0.382 -0.382) 0.661 2.349 ( 1.480 1.480 -7.666) 7.947 2.349 ( 5.604 5.604 0.582) 7.947 2.373 ( 0.584 0.584 -0.584) 1.012 2.562 ( -7.194 -7.194 7.194) 12.460 2.587 ( -3.525 -3.525 1.455) 5.193 2.587 ( -2.145 -2.145 4.215) 5.193 2.957 ( 1.153 1.153 -2.716) 3.167 2.957 ( 2.195 2.195 -0.632) 3.167 3.170 ( -2.136 -2.136 -5.026) 5.864 3.170 ( 2.638 2.638 4.524) 5.864 3.186 ( 0.990 0.990 -0.990) 1.715 3.307 ( -4.068 -4.068 4.068) 7.047 3.366 ( -2.888 -2.888 1.677) 4.415 3.366 ( -2.081 -2.081 3.292) 4.415 3.918 ( 2.930 2.930 -4.869) 6.394 3.918 ( 4.223 4.223 -2.284) 6.394 4.005 ( 0.819 0.819 -1.723) 2.077 4.005 ( 1.422 1.422 -0.518) 2.077 4.023 ( -1.521 -1.521 1.521) 2.634 4.061 ( -2.656 -2.656 2.656) 4.600 4.399 ( 2.410 2.410 -3.942) 5.211 4.399 ( 3.431 3.431 -1.900) 5.211 4.549 ( -1.774 -1.774 -2.696) 3.682 4.549 ( 1.206 1.206 3.263) 3.682 4.558 ( -1.365 -1.365 1.365) 2.364 4.654 ( -2.805 -2.805 2.805) 4.858 4.810 ( 3.444 3.444 -3.444) 5.966 4.951 ( -4.277 -4.277 4.277) 7.408 4.962 ( -4.864 -4.864 0.690) 6.913 4.962 ( -2.081 -2.081 6.255) 6.913 6.043 ( 1.044 1.044 -2.032) 2.512 6.043 ( 1.703 1.703 -0.715) 2.512 6.505 ( 5.614 5.614 -6.803) 10.455 6.505 ( 6.406 6.406 -5.217) 10.455 6.588 ( 0.954 0.954 -0.954) 1.653 6.607 ( 0.476 0.476 -0.476) 0.825 6.690 ( -1.695 -1.695 0.980) 2.590 6.690 ( -1.219 -1.219 1.933) 2.590 6.762 ( -1.009 -1.009 -0.845) 1.658 6.762 ( 0.227 0.227 1.626) 1.658 7.113 ( 5.265 5.265 -5.884) 9.491 7.113 ( 5.678 5.678 -5.059) 9.491 7.233 ( 1.257 1.257 -1.257) 2.177 7.314 ( -2.630 -2.630 2.630) 4.555 7.565 ( 0.529 0.529 -0.529) 0.916 7.575 ( 1.886 1.886 -4.938) 5.612 7.575 ( 3.921 3.921 -0.869) 5.612 7.695 ( -3.533 -3.533 3.533) 6.119 7.785 ( -7.611 -7.611 5.423) 12.053 7.785 ( -6.153 -6.153 8.340) 12.053 8.240 ( -0.476 -0.476 0.476) 0.824 8.279 ( -2.442 -2.442 -1.859) 3.922 8.279 ( 0.425 0.425 3.876) 3.922 8.318 ( -2.715 -2.715 2.715) 4.703 10.515 ( -0.432 -0.432 0.222) 0.651 10.515 ( -0.292 -0.292 0.503) 0.651 10.811 ( 0.109 0.109 -0.289) 0.327 10.811 ( 0.229 0.229 -0.049) 0.327 10.956 ( 0.102 0.102 -1.025) 1.036 10.956 ( 0.718 0.718 0.205) 1.036 10.989 ( -0.507 -0.507 0.507) 0.878 11.017 ( -1.825 -1.825 1.825) 3.161 11.517 ( 2.049 2.049 -3.369) 4.444 11.517 ( 2.929 2.929 -1.609) 4.444 11.577 ( -0.954 -0.954 0.954) 1.652 11.596 ( -1.386 -1.386 1.386) 2.401 12.042 ( 1.096 1.096 -1.802) 2.378 12.042 ( 1.567 1.567 -0.861) 2.378 12.096 ( 1.716 1.716 -3.166) 3.989 12.096 ( 2.683 2.683 -1.233) 3.989 12.415 ( -3.262 -3.262 -10.582) 11.544 12.415 ( 5.967 5.967 7.877) 11.544 12.417 ( 1.990 1.990 -1.990) 3.446 12.782 ( -13.904 -13.904 13.904) 24.083 13.486 ( 2.277 2.277 -2.685) 4.192 13.486 ( 2.549 2.549 -2.141) 4.192 13.535 ( -0.120 -0.120 0.120) 0.208 13.544 ( -0.867 -0.867 0.867) 1.502 19.755 ( -1.108 -1.108 0.887) 1.800 19.755 ( -0.961 -0.961 1.181) 1.800 20.052 ( 5.608 5.608 -5.608) 9.714 20.233 ( -2.413 -2.413 2.413) 4.179 20.254 ( -5.850 -5.850 -1.124) 8.348 20.254 ( -1.201 -1.201 8.174) 8.348 21.276 ( 2.917 2.917 -3.026) 5.116 21.276 ( 2.990 2.990 -2.881) 5.116 21.461 ( 0.970 0.970 -1.035) 1.718 21.461 ( 1.013 1.013 -0.948) 1.718 22.028 ( 6.464 6.464 -6.464) 11.196 22.083 ( 5.079 5.079 -5.079) 8.797 22.223 ( -5.508 -5.508 2.033) 8.051 22.223 ( -3.192 -3.192 6.667) 8.051 22.485 ( 0.973 0.973 -0.973) 1.685 22.506 ( -0.391 -0.391 0.391) 0.678 22.560 ( -1.308 -1.308 0.984) 2.096 22.560 ( -1.092 -1.092 1.416) 2.096 23.218 ( 0.465 0.465 -0.881) 1.099 23.218 ( 0.742 0.742 -0.326) 1.099 23.308 ( 0.273 0.273 -0.273) 0.474 23.321 ( -1.560 -1.560 0.607) 2.288 23.321 ( -0.925 -0.925 1.877) 2.288 23.346 ( -1.708 -1.708 1.708) 2.959 ======================= Grid point 77 (13/20) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 16.654 -1.372 0.000) 16.711 0.832 ( 16.815 -5.184 0.000) 17.596 1.376 ( -1.308 2.485 -0.000) 2.809 1.398 ( -0.200 0.037 -0.000) 0.203 1.491 ( 13.787 -0.314 0.000) 13.790 1.602 ( 1.464 3.704 -0.000) 3.983 1.697 ( -7.129 4.536 -0.000) 8.450 1.758 ( -0.073 0.990 -0.000) 0.993 1.780 ( -2.994 0.916 -0.000) 3.131 1.851 ( -4.296 -2.449 -0.000) 4.945 1.877 ( -6.008 4.024 -0.000) 7.231 1.925 ( -4.510 -2.285 -0.000) 5.056 2.112 ( 1.568 -3.411 0.000) 3.754 2.394 ( -5.098 3.251 -0.000) 6.046 2.483 ( 1.236 1.265 -0.000) 1.769 2.642 ( -1.098 3.005 -0.000) 3.199 2.711 ( -0.310 -5.350 0.000) 5.359 2.863 ( 3.577 4.437 -0.000) 5.700 2.870 ( 3.668 1.963 0.000) 4.161 2.896 ( 3.335 1.743 0.000) 3.764 2.989 ( 3.330 2.257 0.000) 4.022 3.113 ( 6.609 -4.316 0.000) 7.893 3.293 ( 0.662 -2.065 0.000) 2.168 3.467 ( -12.256 3.074 -0.000) 12.636 3.554 ( -1.242 -2.083 0.000) 2.425 3.630 ( -2.435 -7.431 0.000) 7.819 3.720 ( 0.293 2.600 -0.000) 2.617 3.836 ( 0.279 1.606 -0.000) 1.630 3.853 ( 0.268 1.948 -0.000) 1.966 3.910 ( -4.675 -5.029 0.000) 6.867 4.054 ( -1.878 -0.108 -0.000) 1.882 4.138 ( 2.304 2.466 -0.000) 3.374 4.208 ( -1.647 1.101 -0.000) 1.981 4.255 ( 1.983 -1.903 0.000) 2.749 4.401 ( 3.906 3.470 0.000) 5.225 4.480 ( 2.853 -5.334 0.000) 6.049 4.524 ( 4.457 -4.212 0.000) 6.132 4.915 ( -0.561 7.169 -0.000) 7.191 4.963 ( -0.575 2.377 -0.000) 2.446 5.118 ( -0.372 -0.847 0.000) 0.925 5.121 ( 4.837 -0.268 0.000) 4.844 5.442 ( -2.176 4.954 -0.000) 5.411 5.540 ( 9.100 -6.336 0.000) 11.088 5.557 ( 9.353 -5.959 0.000) 11.090 6.150 ( 0.808 -4.854 0.000) 4.921 6.470 ( -6.019 0.981 -0.000) 6.098 6.509 ( -5.150 -3.449 -0.000) 6.198 6.592 ( -0.227 -4.073 0.000) 4.079 6.686 ( -4.863 5.522 -0.000) 7.358 6.733 ( -2.875 2.279 -0.000) 3.669 6.767 ( -6.134 0.051 -0.000) 6.134 6.803 ( -3.489 0.769 -0.000) 3.573 6.811 ( -4.599 0.707 -0.000) 4.653 6.943 ( -4.253 -5.235 0.000) 6.745 7.325 ( -6.061 1.875 -0.000) 6.344 7.360 ( -7.438 -2.234 -0.000) 7.766 7.417 ( -2.040 -2.323 0.000) 3.092 7.473 ( -2.379 -1.646 -0.000) 2.893 7.845 ( 2.446 2.754 -0.000) 3.684 7.851 ( -0.070 2.167 -0.000) 2.168 8.039 ( 9.800 6.654 0.000) 11.846 8.076 ( 7.032 5.389 0.000) 8.860 8.194 ( 4.978 -3.232 0.000) 5.935 8.214 ( 6.723 -4.826 0.000) 8.276 8.447 ( 1.315 5.128 -0.000) 5.294 8.586 ( -3.400 2.134 -0.000) 4.014 10.576 ( 2.895 3.825 -0.000) 4.797 10.584 ( 2.379 2.658 -0.000) 3.567 10.772 ( 1.488 -1.256 0.000) 1.947 10.813 ( 4.690 -1.081 0.000) 4.813 10.840 ( 2.966 0.974 0.000) 3.121 10.870 ( 4.148 -1.965 0.000) 4.590 11.197 ( -4.906 3.684 -0.000) 6.135 11.213 ( -4.930 3.843 -0.000) 6.251 11.269 ( -1.841 -4.837 0.000) 5.175 11.420 ( -5.104 -3.883 -0.000) 6.413 11.505 ( 4.032 -3.370 0.000) 5.255 11.683 ( -6.576 -4.590 -0.000) 8.020 11.793 ( -0.761 5.603 -0.000) 5.655 11.864 ( -2.169 0.568 -0.000) 2.242 11.927 ( 2.666 -3.487 0.000) 4.390 11.971 ( 0.460 -5.841 0.000) 5.859 12.036 ( 6.293 -0.618 0.000) 6.324 12.845 ( -8.416 15.013 -0.000) 17.212 13.002 ( -5.666 -3.616 -0.000) 6.721 13.196 ( -6.629 -2.580 -0.000) 7.113 13.314 ( 4.021 1.875 0.000) 4.437 13.340 ( -2.275 -1.247 -0.000) 2.595 13.459 ( 3.478 0.017 0.000) 3.478 13.484 ( 2.790 -2.286 0.000) 3.607 19.809 ( 5.240 5.142 0.000) 7.342 19.867 ( 6.092 -0.502 0.000) 6.113 19.960 ( -3.210 -0.625 -0.000) 3.271 20.284 ( -3.334 6.823 -0.000) 7.594 20.497 ( 0.847 4.754 -0.000) 4.829 20.861 ( -3.147 5.580 -0.000) 6.406 20.917 ( -0.773 -0.264 -0.000) 0.817 20.959 ( -0.523 0.325 -0.000) 0.615 21.106 ( -0.356 -15.853 0.000) 15.857 21.169 ( 0.165 -10.860 0.000) 10.861 21.979 ( -13.576 -1.457 -0.000) 13.654 21.984 ( -14.285 -2.203 -0.000) 14.453 22.249 ( 4.668 -0.347 0.000) 4.681 22.376 ( 5.442 4.465 0.000) 7.039 22.410 ( 4.933 -0.243 0.000) 4.939 22.481 ( 3.305 0.744 0.000) 3.388 22.670 ( -1.848 0.401 -0.000) 1.891 22.806 ( -8.008 3.054 -0.000) 8.571 23.148 ( 3.186 -0.280 0.000) 3.198 23.188 ( 3.674 0.648 0.000) 3.731 23.205 ( 4.307 -1.584 0.000) 4.589 23.289 ( 3.167 -1.812 0.000) 3.649 23.439 ( -0.464 0.589 -0.000) 0.750 23.547 ( 1.796 4.374 -0.000) 4.729 ======================= Grid point 85 (14/20) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 13.690 -0.348 0.000) 13.695 1.084 ( 11.272 0.339 0.000) 11.277 1.307 ( -2.463 1.734 -0.000) 3.012 1.365 ( -0.968 6.638 -0.000) 6.709 1.452 ( 0.161 -1.370 0.000) 1.379 1.554 ( -3.001 4.989 -0.000) 5.822 1.604 ( 0.457 1.840 -0.000) 1.895 1.664 ( -7.126 6.487 -0.000) 9.637 1.734 ( 1.447 1.062 0.000) 1.795 1.766 ( -0.313 2.731 -0.000) 2.749 1.955 ( 1.515 -5.382 0.000) 5.591 1.978 ( -0.013 -3.649 0.000) 3.649 2.220 ( 5.029 -4.935 0.000) 7.046 2.322 ( -2.068 2.067 -0.000) 2.924 2.496 ( 3.102 0.910 0.000) 3.233 2.557 ( -1.132 5.567 -0.000) 5.681 2.795 ( 2.702 -1.982 0.000) 3.351 2.839 ( 1.293 4.075 -0.000) 4.275 2.907 ( 4.423 0.264 0.000) 4.431 2.956 ( 5.812 2.899 0.000) 6.495 2.966 ( 4.883 0.011 0.000) 4.883 3.182 ( -8.570 6.196 -0.000) 10.575 3.313 ( 2.828 -5.903 0.000) 6.545 3.383 ( 2.295 -0.181 0.000) 2.303 3.584 ( -0.915 -2.108 0.000) 2.298 3.641 ( -0.496 -4.840 0.000) 4.866 3.662 ( -1.356 5.798 -0.000) 5.955 3.767 ( -9.053 0.578 -0.000) 9.071 3.868 ( -2.892 -7.777 0.000) 8.297 3.917 ( -7.453 -5.975 -0.000) 9.552 4.046 ( -0.337 -3.792 0.000) 3.807 4.136 ( -4.955 2.302 -0.000) 5.463 4.180 ( 4.115 -1.005 0.000) 4.236 4.250 ( 0.766 4.878 -0.000) 4.938 4.475 ( 6.874 -2.224 0.000) 7.225 4.569 ( 1.896 2.771 -0.000) 3.357 4.643 ( 4.183 -6.065 0.000) 7.368 4.780 ( -3.882 6.250 -0.000) 7.358 4.925 ( 3.016 1.709 0.000) 3.467 5.024 ( -3.162 7.092 -0.000) 7.765 5.205 ( 4.917 -2.307 0.000) 5.431 5.323 ( -2.686 6.699 -0.000) 7.217 5.779 ( 8.365 -7.499 0.000) 11.235 5.810 ( 8.269 -6.201 0.000) 10.336 6.247 ( -0.721 -5.538 0.000) 5.585 6.373 ( -8.983 0.742 -0.000) 9.013 6.418 ( -8.405 -4.261 -0.000) 9.424 6.529 ( -6.613 3.526 -0.000) 7.495 6.605 ( 0.686 -2.104 0.000) 2.213 6.675 ( -5.505 0.206 -0.000) 5.509 6.745 ( 0.301 0.620 -0.000) 0.689 6.754 ( 1.204 2.659 -0.000) 2.919 6.837 ( -2.112 -9.794 0.000) 10.020 6.932 ( -8.719 -4.771 -0.000) 9.938 7.240 ( -5.399 -3.373 -0.000) 6.366 7.281 ( -8.118 -2.226 -0.000) 8.417 7.442 ( 0.227 -2.514 0.000) 2.524 7.473 ( -1.821 -0.835 -0.000) 2.003 7.801 ( 1.747 2.909 -0.000) 3.393 7.821 ( 0.523 3.292 -0.000) 3.333 8.081 ( 10.206 7.900 0.000) 12.906 8.095 ( 8.805 8.376 0.000) 12.153 8.305 ( 6.418 -0.715 0.000) 6.458 8.358 ( 5.525 -0.654 0.000) 5.564 8.397 ( 2.736 3.668 -0.000) 4.576 8.492 ( -3.482 4.402 -0.000) 5.613 10.571 ( 4.233 4.013 0.000) 5.833 10.578 ( 3.266 3.903 -0.000) 5.089 10.803 ( 1.544 -0.684 0.000) 1.688 10.832 ( 0.639 2.115 -0.000) 2.210 10.910 ( 4.263 -2.329 0.000) 4.858 10.947 ( 2.849 -0.781 0.000) 2.955 11.080 ( -2.964 2.955 -0.000) 4.186 11.103 ( -3.325 3.560 -0.000) 4.871 11.328 ( -1.392 -6.005 0.000) 6.164 11.385 ( -5.789 -2.306 -0.000) 6.231 11.615 ( 2.167 -4.790 0.000) 5.258 11.700 ( -2.131 3.544 -0.000) 4.136 11.709 ( -3.436 -8.036 0.000) 8.740 11.796 ( -6.203 0.126 -0.000) 6.204 12.014 ( -1.474 -6.177 0.000) 6.351 12.032 ( -4.036 -5.980 0.000) 7.215 12.190 ( 16.426 -0.444 0.000) 16.432 12.495 ( -6.460 19.477 -0.000) 20.520 13.021 ( -2.233 -6.949 0.000) 7.299 13.111 ( -7.733 -0.286 -0.000) 7.738 13.339 ( 2.133 0.880 0.000) 2.308 13.343 ( 0.268 -0.233 0.000) 0.355 13.501 ( 1.758 -0.823 0.000) 1.941 13.520 ( -0.020 -0.269 0.000) 0.270 19.829 ( 5.890 2.630 0.000) 6.451 19.891 ( 0.108 4.962 -0.000) 4.963 19.987 ( 7.933 -0.836 0.000) 7.977 20.128 ( -1.327 10.249 -0.000) 10.335 20.543 ( 3.606 -5.685 0.000) 6.732 20.704 ( -6.509 6.410 -0.000) 9.136 20.923 ( -0.171 -1.334 0.000) 1.345 20.943 ( -1.367 0.139 -0.000) 1.374 21.290 ( -2.685 -12.211 0.000) 12.503 21.309 ( -3.128 -10.109 0.000) 10.582 21.829 ( -14.276 -6.548 -0.000) 15.706 21.833 ( -14.366 -6.380 -0.000) 15.719 22.318 ( 6.507 1.728 0.000) 6.733 22.369 ( 4.356 6.711 -0.000) 8.001 22.488 ( 5.300 -0.922 0.000) 5.380 22.527 ( 2.316 -0.326 0.000) 2.339 22.635 ( -1.326 1.180 -0.000) 1.774 22.665 ( -3.956 4.209 -0.000) 5.777 23.193 ( 3.226 0.579 0.000) 3.277 23.211 ( 2.275 2.061 0.000) 3.070 23.287 ( 4.012 -1.571 0.000) 4.309 23.335 ( 1.544 1.584 -0.000) 2.212 23.434 ( 1.164 -0.806 0.000) 1.415 23.491 ( -0.595 4.393 -0.000) 4.433 ======================= Grid point 86 (15/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 14.493 -0.592 0.592) 14.517 1.041 ( 15.569 0.248 -0.248) 15.573 1.344 ( -1.334 3.778 -3.778) 5.507 1.376 ( 1.708 2.394 -2.394) 3.792 1.511 ( -1.992 6.305 -6.305) 9.137 1.542 ( -1.764 3.040 -3.040) 4.646 1.621 ( -4.501 3.512 -3.512) 6.703 1.674 ( -1.904 6.104 -6.104) 8.840 1.760 ( -5.943 0.510 -0.510) 5.986 1.839 ( 1.882 -4.470 4.470) 6.596 1.893 ( -0.361 -5.098 5.098) 7.219 1.965 ( 1.141 -6.239 6.239) 8.897 2.175 ( 6.557 -1.053 1.053) 6.724 2.342 ( -0.620 1.456 -1.456) 2.150 2.486 ( 2.146 2.858 -2.858) 4.576 2.667 ( -0.334 -0.315 0.315) 0.557 2.709 ( 3.370 -1.900 1.900) 4.310 2.870 ( 2.084 3.670 -3.670) 5.592 2.905 ( 4.276 3.443 -3.443) 6.480 2.939 ( 5.693 1.631 -1.631) 6.142 3.089 ( 6.320 -0.017 0.017) 6.320 3.194 ( 5.099 -2.420 2.420) 6.141 3.249 ( -11.368 3.233 -3.233) 12.253 3.351 ( 5.379 -0.994 0.994) 5.560 3.588 ( -1.708 -2.196 2.196) 3.544 3.594 ( -3.998 -2.506 2.506) 5.342 3.721 ( -0.917 0.167 -0.167) 0.948 3.767 ( -7.269 1.955 -1.955) 7.777 3.824 ( -4.710 -1.353 1.353) 5.084 3.843 ( -4.586 -2.430 2.430) 5.731 4.036 ( -3.962 -1.631 1.631) 4.584 4.094 ( -2.533 1.041 -1.041) 2.930 4.225 ( -3.272 -3.930 3.930) 6.449 4.282 ( -0.076 -1.406 1.406) 1.990 4.501 ( 8.630 0.878 -0.878) 8.719 4.534 ( 5.076 -1.316 1.316) 5.407 4.613 ( 6.659 -0.295 0.295) 6.672 4.840 ( -4.480 5.570 -5.570) 9.063 4.927 ( -0.575 3.143 -3.143) 4.481 5.109 ( 0.559 -0.523 0.523) 0.927 5.145 ( 2.009 3.102 -3.102) 4.824 5.366 ( -2.269 6.133 -6.133) 8.965 5.707 ( 10.516 -6.007 6.007) 13.518 5.775 ( 10.590 -8.547 8.547) 16.070 6.216 ( 1.811 -2.846 2.846) 4.414 6.358 ( -11.786 -0.786 0.786) 11.839 6.414 ( -10.856 -3.688 3.688) 12.043 6.578 ( -3.009 -0.722 0.722) 3.177 6.607 ( -5.237 0.709 -0.709) 5.332 6.641 ( -5.267 0.328 -0.328) 5.287 6.736 ( -2.966 -3.635 3.635) 5.935 6.763 ( -1.067 1.221 -1.221) 2.029 6.806 ( 0.727 -1.875 1.875) 2.750 6.885 ( -5.876 -2.795 2.795) 7.082 7.218 ( -9.389 1.627 -1.627) 9.667 7.256 ( -5.506 -0.154 0.154) 5.511 7.421 ( 0.064 -2.251 2.251) 3.184 7.471 ( -2.408 -3.074 3.074) 4.970 7.812 ( 0.574 3.872 -3.872) 5.506 7.850 ( 0.304 1.354 -1.354) 1.939 8.145 ( 11.571 5.420 -5.420) 13.879 8.167 ( 9.265 4.104 -4.104) 10.933 8.292 ( 7.299 -0.252 0.252) 7.308 8.327 ( 7.275 -1.003 1.003) 7.412 8.437 ( 1.889 4.268 -4.268) 6.325 8.523 ( -3.096 2.519 -2.519) 4.719 10.602 ( 4.640 3.437 -3.437) 6.719 10.615 ( 4.417 2.800 -2.800) 5.931 10.798 ( 1.929 -0.066 0.066) 1.931 10.854 ( 1.942 1.667 -1.667) 3.055 10.891 ( 4.600 -0.928 0.928) 4.783 10.930 ( 3.498 -1.360 1.360) 3.992 11.112 ( -3.927 3.206 -3.206) 5.998 11.136 ( -3.815 2.477 -2.477) 5.179 11.278 ( -1.743 -4.584 4.584) 6.713 11.368 ( -5.773 -2.933 2.933) 7.109 11.571 ( 1.595 -3.215 3.215) 4.819 11.621 ( -3.878 -2.210 2.210) 4.981 11.787 ( -3.969 -0.313 0.313) 3.994 11.791 ( -4.178 -2.780 2.780) 5.737 11.962 ( -3.429 -2.951 2.951) 5.401 11.966 ( -4.243 -3.424 3.424) 6.439 12.194 ( 15.845 -0.010 0.010) 15.845 12.765 ( -5.769 7.315 -7.315) 11.844 12.779 ( -4.362 7.700 -7.700) 11.731 13.207 ( -3.970 -6.803 6.803) 10.408 13.278 ( -2.647 -1.161 1.161) 3.115 13.352 ( 0.292 0.800 -0.800) 1.169 13.500 ( 0.803 0.187 -0.187) 0.846 13.527 ( 2.948 -0.893 0.893) 3.207 19.862 ( 5.446 3.136 -3.136) 7.023 19.916 ( 6.398 3.519 -3.519) 8.106 19.976 ( 2.702 0.658 -0.658) 2.858 20.274 ( 1.604 0.643 -0.643) 1.844 20.421 ( 1.132 5.714 -5.714) 8.160 20.718 ( -6.078 8.397 -8.397) 13.341 20.984 ( -1.420 -5.305 5.305) 7.635 20.995 ( -1.300 -4.886 4.886) 7.032 21.161 ( -1.735 -9.633 9.633) 13.733 21.196 ( -3.194 -7.881 7.881) 11.594 21.778 ( -15.844 -1.996 1.996) 16.093 21.795 ( -16.210 -3.172 3.172) 16.819 22.325 ( 6.470 0.469 -0.469) 6.504 22.447 ( 3.211 1.863 -1.863) 4.154 22.461 ( 5.268 0.846 -0.846) 5.403 22.519 ( 4.006 0.414 -0.414) 4.049 22.642 ( -1.496 0.762 -0.762) 1.844 22.700 ( -5.079 2.397 -2.397) 6.107 23.198 ( 3.773 0.031 -0.031) 3.773 23.235 ( 3.401 1.069 -1.069) 3.722 23.266 ( 4.305 -0.393 0.393) 4.340 23.348 ( 3.929 -1.032 1.032) 4.192 23.423 ( -0.612 0.986 -0.986) 1.522 23.525 ( -0.663 3.565 -3.565) 5.085 ======================= Grid point 92 (16/20) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 8.660 8.660 -3.286) 12.681 1.215 ( 7.136 7.136 -0.151) 10.093 1.243 ( 3.269 3.269 -5.957) 7.541 1.376 ( 2.453 2.453 0.128) 3.472 1.428 ( 2.255 2.255 -6.091) 6.875 1.503 ( -0.860 -0.860 -4.077) 4.255 1.534 ( 1.967 1.967 -3.230) 4.262 1.609 ( 1.316 1.316 -7.332) 7.565 1.717 ( -2.534 -2.534 4.116) 5.457 1.890 ( -0.565 -0.565 9.094) 9.129 1.935 ( -3.673 -3.673 2.230) 5.653 2.012 ( -3.193 -3.193 5.104) 6.815 2.284 ( 2.115 2.115 -1.987) 3.591 2.298 ( 2.233 2.233 -1.074) 3.336 2.473 ( 1.765 1.765 -4.694) 5.316 2.649 ( 3.770 3.770 6.890) 8.712 2.786 ( -0.242 -0.242 -5.175) 5.186 2.856 ( 3.622 3.622 -0.806) 5.185 2.930 ( 3.460 3.460 -3.829) 6.213 2.971 ( 1.149 1.149 -4.570) 4.850 3.099 ( -0.270 -0.270 2.315) 2.346 3.133 ( 5.739 5.739 6.679) 10.512 3.298 ( -0.421 -0.421 -6.140) 6.168 3.420 ( 1.152 1.152 0.475) 1.697 3.553 ( -0.135 -0.135 -2.887) 2.894 3.562 ( 0.691 0.691 -5.442) 5.529 3.709 ( -4.029 -4.029 7.143) 9.137 3.714 ( -2.214 -2.214 3.319) 4.563 3.801 ( -5.633 -5.633 -0.157) 7.968 3.813 ( -6.703 -6.703 2.496) 9.802 4.017 ( -5.388 -5.388 -0.193) 7.622 4.071 ( -0.958 -0.958 1.281) 1.865 4.249 ( -3.289 -3.289 4.366) 6.380 4.261 ( -2.550 -2.550 4.319) 5.627 4.582 ( 5.349 5.349 0.854) 7.612 4.599 ( 4.663 4.663 0.814) 6.644 4.683 ( 1.421 1.421 -4.230) 4.683 4.710 ( -0.109 -0.109 -3.100) 3.104 4.908 ( 2.830 2.830 -6.521) 7.651 5.075 ( 5.088 5.088 4.627) 8.555 5.211 ( 0.771 0.771 -7.083) 7.166 5.250 ( 1.252 1.252 -5.065) 5.365 5.894 ( 1.279 1.279 7.057) 7.285 5.954 ( 0.922 0.922 8.717) 8.814 6.170 ( -8.442 -8.442 -0.693) 11.959 6.220 ( -8.876 -8.876 1.025) 12.594 6.472 ( -0.111 -0.111 5.043) 5.046 6.480 ( -2.115 -2.115 6.223) 6.904 6.583 ( -2.225 -2.225 -1.508) 3.490 6.598 ( -4.564 -4.564 -1.164) 6.558 6.743 ( 0.500 0.500 0.087) 0.712 6.766 ( -4.266 -4.266 -0.764) 6.081 6.823 ( 0.916 0.916 4.316) 4.506 6.867 ( -4.343 -4.343 3.414) 7.027 7.121 ( -5.236 -5.236 -4.348) 8.587 7.212 ( -3.361 -3.361 1.641) 5.029 7.453 ( -1.809 -1.809 2.671) 3.698 7.467 ( -2.566 -2.566 2.893) 4.641 7.787 ( 3.344 3.344 -4.819) 6.752 7.842 ( 2.140 2.140 -0.978) 3.180 8.189 ( 9.175 9.175 -3.480) 13.434 8.204 ( 7.952 7.952 -3.122) 11.671 8.374 ( 4.300 4.300 -2.183) 6.461 8.385 ( 3.204 3.204 -2.208) 5.041 8.422 ( 1.766 1.766 -3.818) 4.562 8.452 ( 1.502 1.502 -1.533) 2.619 10.612 ( 4.880 4.880 -2.728) 7.421 10.624 ( 4.526 4.526 -2.891) 7.024 10.822 ( 1.795 1.795 -0.498) 2.587 10.844 ( 1.632 1.632 -0.889) 2.474 10.964 ( 1.417 1.417 0.150) 2.010 10.967 ( 1.540 1.540 0.353) 2.207 11.044 ( -0.284 -0.284 -2.805) 2.834 11.071 ( -0.161 -0.161 -0.266) 0.351 11.318 ( -4.056 -4.056 3.088) 6.514 11.333 ( -4.245 -4.245 3.226) 6.815 11.611 ( -1.532 -1.532 -1.051) 2.409 11.613 ( -1.583 -1.583 -1.980) 2.989 11.762 ( -3.895 -3.895 8.623) 10.232 11.786 ( -4.400 -4.400 8.290) 10.366 11.950 ( -6.574 -6.574 0.260) 9.300 11.952 ( -5.960 -5.960 0.291) 8.434 12.439 ( 8.987 8.987 0.795) 12.734 12.471 ( 8.850 8.850 2.272) 12.720 12.764 ( -3.418 -3.418 -19.350) 19.945 13.208 ( -1.931 -1.931 11.697) 12.012 13.302 ( 0.177 0.177 -2.848) 2.859 13.334 ( -4.876 -4.876 0.439) 6.910 13.501 ( 0.315 0.315 -1.014) 1.107 13.554 ( 0.985 0.985 1.595) 2.117 19.894 ( 5.245 5.245 -2.508) 7.830 19.912 ( 5.207 5.207 -2.311) 7.718 20.004 ( 3.060 3.060 -6.524) 7.829 20.249 ( 7.161 7.161 9.248) 13.714 20.509 ( -1.059 -1.059 -10.536) 10.642 20.515 ( -0.667 -0.667 -9.194) 9.242 21.005 ( -1.877 -1.877 9.388) 9.756 21.016 ( -2.066 -2.066 9.015) 9.477 21.246 ( -8.011 -8.011 4.137) 12.061 21.249 ( -8.145 -8.145 4.047) 12.209 21.662 ( -9.852 -9.852 2.466) 14.150 21.685 ( -10.595 -10.595 4.050) 15.521 22.389 ( 4.229 4.229 -0.859) 6.042 22.425 ( 2.853 2.853 -0.145) 4.037 22.509 ( 1.328 1.328 -2.245) 2.927 22.564 ( 1.894 1.894 0.752) 2.782 22.620 ( 0.769 0.769 -1.841) 2.138 22.627 ( 0.208 0.208 -1.720) 1.745 23.235 ( 2.320 2.320 -0.351) 3.300 23.242 ( 2.248 2.248 -0.192) 3.184 23.313 ( 0.813 0.813 -1.394) 1.807 23.376 ( 2.706 2.706 2.410) 4.523 23.445 ( 0.874 0.874 -3.079) 3.318 23.455 ( 0.660 0.660 -2.422) 2.595 ======================= Grid point 137 (17/20) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 16.167 0.000 0.000) 16.167 1.029 ( 16.167 0.000 0.000) 16.167 1.401 ( 1.659 0.000 0.000) 1.659 1.401 ( 1.659 0.000 0.000) 1.659 1.585 ( -4.731 -0.000 -0.000) 4.731 1.683 ( 2.271 0.000 0.000) 2.271 1.714 ( -0.301 -0.000 -0.000) 0.301 1.751 ( -1.840 -0.000 -0.000) 1.840 1.751 ( -1.840 -0.000 -0.000) 1.840 1.786 ( 5.564 0.000 0.000) 5.564 1.806 ( -7.183 -0.000 -0.000) 7.183 1.806 ( -7.183 -0.000 -0.000) 7.183 2.162 ( 8.112 0.000 0.000) 8.112 2.380 ( 2.883 0.000 0.000) 2.883 2.533 ( 2.389 0.000 0.000) 2.389 2.657 ( -0.189 -0.000 -0.000) 0.189 2.657 ( -0.189 -0.000 -0.000) 0.189 2.929 ( 0.760 0.000 0.000) 0.760 2.990 ( 7.351 0.000 0.000) 7.351 2.990 ( 7.351 0.000 0.000) 7.351 3.065 ( 7.096 0.000 0.000) 7.096 3.140 ( 4.660 0.000 0.000) 4.660 3.328 ( -13.257 -0.000 -0.000) 13.257 3.349 ( 7.051 0.000 0.000) 7.051 3.496 ( -3.605 -0.000 -0.000) 3.605 3.496 ( -3.605 -0.000 -0.000) 3.605 3.750 ( 1.144 0.000 0.000) 1.144 3.794 ( -5.643 -0.000 -0.000) 5.643 3.794 ( -5.643 -0.000 -0.000) 5.643 3.845 ( -6.893 -0.000 -0.000) 6.893 4.023 ( -3.450 -0.000 -0.000) 3.450 4.147 ( -7.427 -0.000 -0.000) 7.427 4.147 ( -7.427 -0.000 -0.000) 7.427 4.241 ( 0.176 0.000 0.000) 0.176 4.514 ( 8.836 0.000 0.000) 8.836 4.514 ( 8.836 0.000 0.000) 8.836 4.611 ( 8.890 0.000 0.000) 8.890 4.971 ( -0.249 -0.000 -0.000) 0.249 4.971 ( -0.249 -0.000 -0.000) 0.249 5.050 ( -5.212 -0.000 -0.000) 5.212 5.191 ( 3.024 0.000 0.000) 3.024 5.471 ( -2.476 -0.000 -0.000) 2.476 5.619 ( 9.369 0.000 0.000) 9.369 5.619 ( 9.369 0.000 0.000) 9.369 6.178 ( 8.114 0.000 0.000) 8.114 6.358 ( -12.829 -0.000 -0.000) 12.829 6.358 ( -12.829 -0.000 -0.000) 12.829 6.552 ( -1.462 -0.000 -0.000) 1.462 6.654 ( -8.173 -0.000 -0.000) 8.173 6.654 ( -8.173 -0.000 -0.000) 8.173 6.687 ( -3.628 -0.000 -0.000) 3.628 6.737 ( -5.664 -0.000 -0.000) 5.664 6.776 ( 4.314 0.000 0.000) 4.314 6.867 ( -2.815 -0.000 -0.000) 2.815 7.264 ( -5.883 -0.000 -0.000) 5.883 7.264 ( -5.883 -0.000 -0.000) 5.883 7.380 ( -1.212 -0.000 -0.000) 1.212 7.401 ( -4.834 -0.000 -0.000) 4.834 7.867 ( 0.221 0.000 0.000) 0.221 7.867 ( 0.221 0.000 0.000) 0.221 8.251 ( 8.124 0.000 0.000) 8.124 8.259 ( 9.493 0.000 0.000) 9.493 8.259 ( 9.493 0.000 0.000) 9.493 8.274 ( 10.573 0.000 0.000) 10.573 8.501 ( 1.339 0.000 0.000) 1.339 8.558 ( -2.813 -0.000 -0.000) 2.813 10.664 ( 5.688 0.000 0.000) 5.688 10.664 ( 5.688 0.000 0.000) 5.688 10.799 ( 3.422 0.000 0.000) 3.422 10.868 ( 4.404 0.000 0.000) 4.404 10.901 ( 2.995 0.000 0.000) 2.995 10.901 ( 2.995 0.000 0.000) 2.995 11.186 ( -2.729 0.000 0.000) 2.729 11.186 ( -3.592 -0.000 -0.000) 3.592 11.186 ( -2.545 0.000 0.000) 2.545 11.311 ( -5.850 -0.000 -0.000) 5.850 11.517 ( 1.257 0.000 0.000) 1.257 11.536 ( -5.866 -0.000 -0.000) 5.866 11.798 ( -4.720 -0.000 -0.000) 4.720 11.818 ( -6.655 -0.000 -0.000) 6.655 11.895 ( -3.507 -0.000 -0.000) 3.507 11.895 ( -3.507 -0.000 -0.000) 3.507 12.198 ( 15.634 0.000 0.000) 15.634 12.917 ( -2.386 -0.000 -0.000) 2.386 12.917 ( -2.386 -0.000 -0.000) 2.386 13.061 ( -6.507 -0.000 -0.000) 6.507 13.210 ( -7.363 -0.000 -0.000) 7.363 13.375 ( -1.363 -0.000 -0.000) 1.363 13.512 ( 3.258 0.000 0.000) 3.258 13.512 ( 3.258 0.000 0.000) 3.258 19.930 ( 2.224 0.000 0.000) 2.224 19.972 ( 9.220 0.000 0.000) 9.220 19.972 ( 9.220 0.000 0.000) 9.220 20.283 ( -1.509 -0.000 -0.000) 1.509 20.554 ( -3.084 -0.000 -0.000) 3.084 20.877 ( -1.242 -0.000 -0.000) 1.242 20.877 ( -1.242 -0.000 -0.000) 1.242 20.970 ( -9.610 -0.000 -0.000) 9.610 20.991 ( -0.035 -0.000 -0.000) 0.035 20.991 ( -0.035 -0.000 -0.000) 0.035 21.752 ( -17.021 -0.000 -0.000) 17.021 21.752 ( -17.021 -0.000 -0.000) 17.021 22.330 ( 6.824 0.000 0.000) 6.824 22.478 ( 4.953 0.000 0.000) 4.953 22.478 ( 4.953 0.000 0.000) 4.953 22.518 ( 1.571 0.000 0.000) 1.571 22.651 ( -1.331 -0.000 -0.000) 1.331 22.737 ( -5.197 -0.000 -0.000) 5.197 23.199 ( 4.254 0.000 0.000) 4.254 23.262 ( 5.223 0.000 0.000) 5.223 23.262 ( 5.223 0.000 0.000) 5.223 23.320 ( 3.376 0.000 0.000) 3.376 23.435 ( -0.753 -0.000 -0.000) 0.753 23.580 ( -1.425 -0.000 -0.000) 1.425 ======================= Grid point 144 (18/20) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 12.785 0.343 0.000) 12.790 1.252 ( 12.915 -3.309 0.000) 13.332 1.365 ( 1.052 8.277 -0.000) 8.344 1.436 ( -1.645 0.702 -0.000) 1.789 1.513 ( 4.413 8.062 -0.000) 9.191 1.586 ( 0.514 4.917 -0.000) 4.944 1.629 ( -2.231 4.941 -0.000) 5.421 1.659 ( -3.806 5.136 -0.000) 6.392 1.751 ( 0.143 -1.271 0.000) 1.279 1.761 ( -1.570 -1.173 -0.000) 1.960 1.852 ( -0.869 -7.820 0.000) 7.868 1.889 ( -3.227 -6.398 0.000) 7.166 2.295 ( 10.308 -0.237 0.000) 10.311 2.405 ( 4.518 7.901 -0.000) 9.101 2.556 ( 3.404 0.539 0.000) 3.446 2.620 ( -0.625 4.466 -0.000) 4.510 2.753 ( 2.981 -9.602 0.000) 10.054 2.891 ( -3.643 2.467 -0.000) 4.399 3.031 ( 7.629 5.313 0.000) 9.296 3.073 ( 7.168 3.617 0.000) 8.029 3.114 ( 3.878 7.909 -0.000) 8.809 3.154 ( -2.330 4.228 -0.000) 4.828 3.294 ( 7.603 -7.666 0.000) 10.798 3.420 ( 1.919 1.058 0.000) 2.191 3.506 ( -0.306 -6.162 0.000) 6.170 3.565 ( 2.242 -7.914 0.000) 8.226 3.663 ( -9.823 3.469 -0.000) 10.417 3.708 ( -8.022 -3.022 -0.000) 8.572 3.711 ( -3.280 3.648 -0.000) 4.906 3.758 ( -7.199 -1.111 -0.000) 7.285 3.957 ( -4.818 -3.351 -0.000) 5.869 4.030 ( -10.227 -1.427 -0.000) 10.326 4.111 ( -4.115 -8.987 0.000) 9.884 4.205 ( -8.318 -2.072 -0.000) 8.572 4.618 ( 9.349 2.662 0.000) 9.721 4.646 ( 6.376 -0.200 0.000) 6.379 4.718 ( 9.035 3.069 0.000) 9.542 4.844 ( -1.322 10.429 -0.000) 10.512 4.990 ( 4.631 -0.365 0.000) 4.646 5.074 ( -0.001 1.661 -0.000) 1.661 5.209 ( 1.737 -4.007 0.000) 4.367 5.359 ( -6.275 5.700 -0.000) 8.478 5.789 ( 7.080 -6.636 0.000) 9.704 5.807 ( 5.995 -8.027 0.000) 10.019 6.129 ( -14.027 0.384 -0.000) 14.032 6.155 ( -17.215 -1.891 -0.000) 17.318 6.354 ( 8.528 -4.675 0.000) 9.726 6.507 ( -4.089 4.108 -0.000) 5.796 6.564 ( -1.478 -0.754 -0.000) 1.659 6.587 ( -4.084 -1.008 -0.000) 4.207 6.678 ( -2.671 -4.658 0.000) 5.369 6.705 ( -5.651 -4.538 -0.000) 7.247 6.832 ( 3.705 2.595 0.000) 4.523 6.846 ( 2.766 1.343 0.000) 3.075 7.149 ( -5.067 1.377 -0.000) 5.251 7.171 ( -6.194 0.798 -0.000) 6.246 7.381 ( -3.388 -4.137 0.000) 5.347 7.384 ( -5.214 -5.691 0.000) 7.718 7.867 ( 2.314 2.155 0.000) 3.162 7.870 ( 1.869 1.886 -0.000) 2.656 8.312 ( 8.195 5.311 0.000) 9.766 8.322 ( 8.194 6.322 0.000) 10.349 8.397 ( 7.409 -0.808 0.000) 7.453 8.422 ( 6.060 -1.478 0.000) 6.238 8.487 ( 0.999 4.089 -0.000) 4.209 8.510 ( -1.387 2.842 -0.000) 3.163 10.718 ( 7.508 5.407 0.000) 9.253 10.722 ( 7.539 5.525 0.000) 9.347 10.846 ( 4.631 1.178 0.000) 4.779 10.896 ( 1.664 4.574 -0.000) 4.867 10.940 ( 4.606 -2.173 0.000) 5.093 10.974 ( 3.567 -2.225 0.000) 4.204 11.089 ( -2.913 4.248 -0.000) 5.151 11.110 ( -3.118 3.595 -0.000) 4.759 11.217 ( -2.220 -5.853 0.000) 6.260 11.263 ( -5.966 -3.279 -0.000) 6.807 11.558 ( -0.220 -6.316 0.000) 6.320 11.562 ( -0.355 -7.015 0.000) 7.024 11.688 ( -6.189 2.891 -0.000) 6.831 11.708 ( -7.744 1.334 -0.000) 7.858 11.848 ( -8.230 -6.402 -0.000) 10.427 11.858 ( -9.033 -6.529 -0.000) 11.145 12.438 ( 19.313 0.064 0.000) 19.313 12.712 ( -1.284 18.912 -0.000) 18.955 12.940 ( 1.269 -3.839 0.000) 4.044 13.024 ( -5.224 0.345 -0.000) 5.235 13.210 ( -3.702 -10.852 0.000) 11.466 13.316 ( -7.225 -0.468 -0.000) 7.240 13.542 ( 2.128 0.994 0.000) 2.349 13.544 ( 1.863 0.847 0.000) 2.046 19.975 ( 8.304 3.693 0.000) 9.088 20.031 ( 7.003 8.785 -0.000) 11.234 20.117 ( 11.474 -0.200 0.000) 11.476 20.261 ( 1.213 7.427 -0.000) 7.525 20.501 ( 0.651 -4.708 0.000) 4.753 20.697 ( -10.096 8.547 -0.000) 13.228 20.896 ( -0.747 -2.093 0.000) 2.222 20.911 ( -2.218 -1.741 -0.000) 2.820 21.058 ( -4.214 -11.883 0.000) 12.608 21.080 ( -6.311 -11.669 0.000) 13.266 21.550 ( -14.450 -4.298 -0.000) 15.075 21.552 ( -14.597 -4.439 -0.000) 15.257 22.420 ( 6.575 0.547 0.000) 6.598 22.485 ( 1.711 4.749 -0.000) 5.048 22.541 ( 3.465 -0.491 0.000) 3.500 22.556 ( 2.183 -0.385 0.000) 2.216 22.634 ( -0.583 0.028 -0.000) 0.584 22.666 ( -2.729 2.024 -0.000) 3.398 23.257 ( 4.529 0.744 0.000) 4.590 23.290 ( 3.087 3.842 -0.000) 4.928 23.334 ( 4.559 -0.394 0.000) 4.576 23.376 ( 1.794 0.798 0.000) 1.964 23.435 ( 1.482 -2.141 0.000) 2.604 23.522 ( -3.309 3.126 -0.000) 4.553 ======================= Grid point 152 (19/20) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 2.007 2.007 -5.927) 6.571 1.331 ( 4.620 4.620 -0.700) 6.571 1.416 ( -2.787 -2.787 -1.888) 4.371 1.416 ( 0.329 0.329 4.346) 4.371 1.498 ( 10.247 10.247 -10.247) 17.748 1.576 ( 4.430 4.430 -4.430) 7.674 1.619 ( 0.185 0.185 -4.794) 4.801 1.619 ( 3.258 3.258 1.352) 4.801 1.711 ( 4.118 4.118 -4.118) 7.132 1.813 ( -4.809 -4.809 4.190) 7.988 1.813 ( -4.396 -4.396 5.016) 7.988 1.918 ( -3.493 -3.493 3.493) 6.050 2.409 ( 4.226 4.226 -7.495) 9.586 2.409 ( 6.405 6.405 -3.136) 9.586 2.523 ( 1.963 1.963 -1.963) 3.401 2.726 ( -3.479 -3.479 -3.850) 6.248 2.726 ( 1.407 1.407 5.923) 6.248 2.844 ( -4.569 -4.569 4.569) 7.914 3.071 ( 6.019 6.019 -6.491) 10.705 3.071 ( 6.334 6.334 -5.862) 10.705 3.147 ( 3.704 3.704 -3.704) 6.415 3.293 ( -0.079 -0.079 -7.100) 7.101 3.293 ( 4.707 4.707 2.472) 7.101 3.434 ( -0.172 -0.172 0.172) 0.298 3.541 ( -3.017 -3.017 -1.107) 4.408 3.541 ( -0.268 -0.268 4.392) 4.408 3.619 ( -4.940 -4.940 2.756) 7.510 3.619 ( -3.484 -3.484 5.667) 7.510 3.698 ( -1.786 -1.786 -1.623) 3.002 3.698 ( 0.487 0.487 2.922) 3.002 3.851 ( -4.680 -4.680 4.680) 8.105 4.006 ( -4.023 -4.023 4.023) 6.969 4.101 ( -8.091 -8.091 4.638) 12.346 4.101 ( -5.789 -5.789 9.242) 12.346 4.695 ( 2.197 2.197 -2.197) 3.806 4.702 ( 1.727 1.727 -1.727) 2.991 4.805 ( 6.018 6.018 -8.794) 12.237 4.805 ( 7.868 7.868 -5.092) 12.237 4.988 ( 2.767 2.767 -2.767) 4.792 5.204 ( -1.447 -1.447 -3.633) 4.169 5.204 ( 1.940 1.940 3.140) 4.169 5.214 ( -2.114 -2.114 2.114) 3.661 5.916 ( -5.542 -5.542 -1.832) 8.048 5.916 ( -0.626 -0.626 7.999) 8.048 5.957 ( -8.163 -8.163 1.252) 11.612 5.957 ( -3.556 -3.556 10.466) 11.612 6.477 ( -0.933 -0.933 -2.828) 3.121 6.477 ( 1.574 1.574 2.186) 3.121 6.512 ( 0.462 0.462 -0.462) 0.801 6.558 ( -0.068 -0.068 0.068) 0.117 6.664 ( -3.763 -3.763 3.081) 6.149 6.664 ( -3.308 -3.308 3.990) 6.149 6.884 ( 2.814 2.814 -3.811) 5.510 6.884 ( 3.479 3.479 -2.482) 5.510 7.051 ( 0.405 0.405 -0.405) 0.702 7.145 ( -1.633 -1.633 1.633) 2.828 7.352 ( -5.430 -5.430 5.215) 9.282 7.352 ( -5.286 -5.286 5.502) 9.282 7.874 ( 2.530 2.530 -2.530) 4.383 7.892 ( 1.320 1.320 -1.320) 2.287 8.377 ( 4.368 4.368 -4.829) 7.841 8.377 ( 4.675 4.675 -4.215) 7.841 8.460 ( 1.834 1.834 -1.834) 3.176 8.478 ( 2.198 2.198 -2.677) 4.102 8.478 ( 2.517 2.517 -2.039) 4.102 8.485 ( 0.951 0.951 -0.951) 1.647 10.776 ( 6.295 6.295 -6.742) 11.168 10.776 ( 6.593 6.593 -6.146) 11.168 10.898 ( 2.051 2.051 -3.919) 4.876 10.898 ( 3.296 3.296 -1.429) 4.876 11.010 ( 0.879 0.879 -1.708) 2.112 11.010 ( 1.432 1.432 -0.602) 2.112 11.041 ( 0.707 0.707 -0.707) 1.225 11.059 ( -0.303 -0.303 0.303) 0.524 11.215 ( -4.248 -4.248 2.977) 6.704 11.215 ( -3.400 -3.400 4.672) 6.704 11.578 ( -0.822 -0.822 0.822) 1.424 11.579 ( -0.764 -0.764 0.764) 1.323 11.633 ( -5.346 -5.346 4.907) 9.014 11.633 ( -5.054 -5.054 5.493) 9.014 11.777 ( -6.191 -6.191 5.888) 10.552 11.777 ( -5.989 -5.989 6.292) 10.552 12.684 ( 6.490 6.490 -6.490) 11.242 12.725 ( 2.285 2.285 -12.859) 13.259 12.725 ( 9.334 9.334 1.240) 13.259 13.162 ( -7.297 -7.297 -0.409) 10.328 13.162 ( -2.160 -2.160 9.866) 10.328 13.207 ( -5.090 -5.090 5.090) 8.816 13.545 ( 1.731 1.731 -1.731) 2.999 13.569 ( 0.134 0.134 -0.134) 0.232 20.077 ( 5.536 5.536 -8.885) 11.842 20.077 ( 7.769 7.769 -4.419) 11.842 20.130 ( 6.307 6.307 -6.307) 10.924 20.418 ( 0.876 0.876 -0.876) 1.518 20.485 ( -1.704 -1.704 -5.020) 5.568 20.485 ( 2.779 2.779 3.945) 5.568 20.937 ( -3.714 -3.714 3.015) 6.055 20.937 ( -3.248 -3.248 3.946) 6.055 21.018 ( -7.603 -7.603 7.552) 13.139 21.018 ( -7.569 -7.569 7.620) 13.139 21.437 ( -6.029 -6.029 6.029) 10.442 21.442 ( -6.463 -6.463 6.463) 11.195 22.487 ( 1.802 1.802 -3.772) 4.552 22.487 ( 3.115 3.115 -1.145) 4.552 22.542 ( 1.184 1.184 -1.184) 2.051 22.598 ( 0.133 0.133 -0.133) 0.230 22.631 ( -0.330 -0.330 -0.401) 0.616 22.631 ( 0.157 0.157 0.574) 0.616 23.307 ( 2.063 2.063 -3.370) 4.457 23.307 ( 2.934 2.934 -1.627) 4.457 23.340 ( 1.422 1.422 -1.422) 2.463 23.448 ( -0.138 -0.138 0.138) 0.239 23.449 ( -0.749 -0.749 -2.048) 2.306 23.449 ( 1.115 1.115 1.682) 2.306 ======================= Grid point 208 (20/20) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 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: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 6.510 0.000 0.000) 6.510 1.356 ( 6.510 0.000 0.000) 6.510 1.419 ( -1.906 -0.000 -0.000) 1.906 1.419 ( -1.906 -0.000 -0.000) 1.906 1.600 ( 4.674 0.000 0.000) 4.674 1.679 ( -0.757 -0.000 -0.000) 0.757 1.679 ( -1.206 -0.000 -0.000) 1.206 1.683 ( -1.551 -0.000 -0.000) 1.551 1.683 ( -1.551 -0.000 -0.000) 1.551 1.739 ( -4.822 -0.000 -0.000) 4.822 1.833 ( 6.883 0.000 0.000) 6.883 1.833 ( 6.883 0.000 0.000) 6.883 2.450 ( 11.899 0.000 0.000) 11.899 2.589 ( 4.938 0.000 0.000) 4.938 2.600 ( 2.273 0.000 0.000) 2.273 2.636 ( -1.812 -0.000 -0.000) 1.812 2.636 ( -1.812 -0.000 -0.000) 1.812 2.789 ( -11.620 -0.000 -0.000) 11.620 3.195 ( 6.814 0.000 0.000) 6.814 3.231 ( 9.816 0.000 0.000) 9.816 3.231 ( 9.816 0.000 0.000) 9.816 3.280 ( 6.638 0.000 0.000) 6.638 3.307 ( 4.955 0.000 0.000) 4.955 3.444 ( 0.428 0.000 0.000) 0.428 3.444 ( 0.428 0.000 0.000) 0.428 3.503 ( -8.718 -0.000 -0.000) 8.718 3.564 ( -10.561 -0.000 -0.000) 10.561 3.564 ( -10.561 -0.000 -0.000) 10.561 3.651 ( 7.180 0.000 0.000) 7.180 3.779 ( 1.738 0.000 0.000) 1.738 3.880 ( -8.241 -0.000 -0.000) 8.241 3.880 ( -8.241 -0.000 -0.000) 8.241 3.889 ( -5.736 -0.000 -0.000) 5.736 4.023 ( -14.408 -0.000 -0.000) 14.408 4.728 ( 4.236 0.000 0.000) 4.236 4.728 ( 4.236 0.000 0.000) 4.236 4.902 ( 12.761 0.000 0.000) 12.761 5.021 ( 3.772 0.000 0.000) 3.772 5.046 ( 4.892 0.000 0.000) 4.892 5.046 ( 4.892 0.000 0.000) 4.892 5.158 ( -4.481 -0.000 -0.000) 4.481 5.271 ( -12.255 -0.000 -0.000) 12.255 5.806 ( 3.424 0.000 0.000) 3.424 5.806 ( 3.424 0.000 0.000) 3.424 5.925 ( -12.924 -0.000 -0.000) 12.924 5.925 ( -12.924 -0.000 -0.000) 12.924 6.458 ( 8.299 0.000 0.000) 8.299 6.520 ( 0.750 0.000 0.000) 0.750 6.552 ( -0.926 -0.000 -0.000) 0.926 6.552 ( -0.926 -0.000 -0.000) 0.926 6.597 ( -4.359 -0.000 -0.000) 4.359 6.604 ( -3.593 -0.000 -0.000) 3.593 6.928 ( 9.712 0.000 0.000) 9.712 6.965 ( 8.954 0.000 0.000) 8.954 7.117 ( -3.544 -0.000 -0.000) 3.544 7.117 ( -3.544 -0.000 -0.000) 3.544 7.217 ( -8.604 -0.000 -0.000) 8.604 7.252 ( -9.716 -0.000 -0.000) 9.716 7.910 ( 1.679 0.000 0.000) 1.679 7.910 ( 1.679 0.000 0.000) 1.679 8.443 ( 5.410 0.000 0.000) 5.410 8.463 ( 3.525 0.000 0.000) 3.525 8.470 ( 4.365 0.000 0.000) 4.365 8.470 ( 4.365 0.000 0.000) 4.365 8.518 ( -0.611 -0.000 -0.000) 0.611 8.520 ( -0.596 -0.000 -0.000) 0.596 10.894 ( 9.944 0.000 0.000) 9.944 10.894 ( 9.944 0.000 0.000) 9.944 10.958 ( 7.622 0.000 0.000) 7.622 10.975 ( 2.217 0.000 0.000) 2.217 10.975 ( 2.217 0.000 0.000) 2.217 10.981 ( 4.698 0.000 0.000) 4.698 11.100 ( -3.500 -0.000 -0.000) 3.500 11.100 ( -3.500 -0.000 -0.000) 3.500 11.120 ( -3.619 -0.000 -0.000) 3.619 11.143 ( -6.549 -0.000 -0.000) 6.549 11.506 ( 2.812 0.000 0.000) 2.812 11.522 ( 0.992 0.000 0.000) 0.992 11.632 ( -6.038 -0.000 -0.000) 6.038 11.637 ( -6.571 -0.000 -0.000) 6.571 11.644 ( -10.669 -0.000 -0.000) 10.669 11.644 ( -10.669 -0.000 -0.000) 10.669 12.705 ( 19.330 0.000 0.000) 19.330 12.941 ( 2.070 0.000 0.000) 2.070 12.941 ( 2.070 0.000 0.000) 2.070 12.947 ( -1.108 -0.000 -0.000) 1.108 13.015 ( -5.769 -0.000 -0.000) 5.769 13.168 ( -13.330 -0.000 -0.000) 13.330 13.569 ( 0.895 0.000 0.000) 0.895 13.569 ( 0.895 0.000 0.000) 0.895 20.156 ( 13.627 0.000 0.000) 13.627 20.274 ( 10.929 0.000 0.000) 10.929 20.274 ( 10.929 0.000 0.000) 10.929 20.310 ( 3.173 0.000 0.000) 3.173 20.432 ( -5.170 -0.000 -0.000) 5.170 20.592 ( -16.557 -0.000 -0.000) 16.557 20.854 ( -0.458 -0.000 -0.000) 0.458 20.854 ( -0.458 -0.000 -0.000) 0.458 20.912 ( -6.405 -0.000 -0.000) 6.405 20.912 ( -6.405 -0.000 -0.000) 6.405 21.354 ( -8.360 -0.000 -0.000) 8.360 21.354 ( -8.360 -0.000 -0.000) 8.360 22.512 ( 5.868 0.000 0.000) 5.868 22.554 ( 1.807 0.000 0.000) 1.807 22.571 ( 1.691 0.000 0.000) 1.691 22.571 ( 1.691 0.000 0.000) 1.691 22.613 ( -1.921 -0.000 -0.000) 1.921 22.637 ( -3.418 -0.000 -0.000) 3.418 23.332 ( 5.413 0.000 0.000) 5.413 23.387 ( 2.966 0.000 0.000) 2.966 23.387 ( 2.966 0.000 0.000) 2.966 23.391 ( 1.655 0.000 0.000) 1.655 23.416 ( -0.550 -0.000 -0.000) 0.550 23.483 ( -5.168 -0.000 -0.000) 5.168 =================== 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 3/39102 10.0 135.865 135.865 135.865 -0.000 0.000 0.000 3/39102 20.0 36.381 36.381 36.381 -0.000 0.000 0.000 3/39102 30.0 16.843 16.843 16.843 -0.000 0.000 0.000 3/39102 40.0 10.134 10.134 10.134 -0.000 0.000 0.000 3/39102 50.0 7.049 7.049 7.049 -0.000 0.000 0.000 3/39102 60.0 5.349 5.349 5.349 -0.000 0.000 0.000 3/39102 70.0 4.293 4.293 4.293 -0.000 0.000 0.000 3/39102 80.0 3.582 3.582 3.582 -0.000 0.000 0.000 3/39102 90.0 3.074 3.074 3.074 -0.000 0.000 0.000 3/39102 100.0 2.693 2.693 2.693 -0.000 0.000 0.000 3/39102 110.0 2.399 2.399 2.399 -0.000 0.000 0.000 3/39102 120.0 2.164 2.164 2.164 -0.000 0.000 0.000 3/39102 130.0 1.974 1.974 1.974 -0.000 0.000 0.000 3/39102 140.0 1.815 1.815 1.815 -0.000 0.000 0.000 3/39102 150.0 1.682 1.682 1.682 -0.000 0.000 0.000 3/39102 160.0 1.568 1.568 1.568 -0.000 0.000 0.000 3/39102 170.0 1.469 1.469 1.469 -0.000 0.000 0.000 3/39102 180.0 1.383 1.383 1.383 -0.000 0.000 0.000 3/39102 190.0 1.307 1.307 1.307 -0.000 0.000 0.000 3/39102 200.0 1.240 1.240 1.240 -0.000 0.000 0.000 3/39102 210.0 1.179 1.179 1.179 -0.000 0.000 0.000 3/39102 220.0 1.125 1.125 1.125 -0.000 0.000 0.000 3/39102 230.0 1.076 1.076 1.076 -0.000 0.000 0.000 3/39102 240.0 1.031 1.031 1.031 -0.000 0.000 0.000 3/39102 250.0 0.990 0.990 0.990 -0.000 0.000 0.000 3/39102 260.0 0.952 0.952 0.952 -0.000 0.000 0.000 3/39102 270.0 0.918 0.918 0.918 -0.000 0.000 0.000 3/39102 280.0 0.886 0.886 0.886 -0.000 0.000 0.000 3/39102 290.0 0.856 0.856 0.856 -0.000 0.000 0.000 3/39102 300.0 0.828 0.828 0.828 -0.000 0.000 0.000 3/39102 310.0 0.802 0.802 0.802 -0.000 0.000 0.000 3/39102 320.0 0.777 0.777 0.777 -0.000 0.000 0.000 3/39102 330.0 0.755 0.755 0.755 -0.000 0.000 0.000 3/39102 340.0 0.733 0.733 0.733 -0.000 0.000 0.000 3/39102 350.0 0.713 0.713 0.713 -0.000 0.000 0.000 3/39102 360.0 0.694 0.694 0.694 -0.000 0.000 0.000 3/39102 370.0 0.675 0.675 0.675 -0.000 0.000 0.000 3/39102 380.0 0.658 0.658 0.658 -0.000 0.000 0.000 3/39102 390.0 0.642 0.642 0.642 -0.000 0.000 0.000 3/39102 400.0 0.626 0.626 0.626 -0.000 0.000 0.000 3/39102 410.0 0.612 0.612 0.612 -0.000 0.000 0.000 3/39102 420.0 0.598 0.598 0.598 -0.000 0.000 0.000 3/39102 430.0 0.584 0.584 0.584 -0.000 0.000 0.000 3/39102 440.0 0.571 0.571 0.571 -0.000 0.000 0.000 3/39102 450.0 0.559 0.559 0.559 -0.000 0.000 0.000 3/39102 460.0 0.547 0.547 0.547 -0.000 0.000 0.000 3/39102 470.0 0.536 0.536 0.536 -0.000 0.000 0.000 3/39102 480.0 0.525 0.525 0.525 -0.000 0.000 0.000 3/39102 490.0 0.515 0.515 0.515 -0.000 0.000 0.000 3/39102 500.0 0.505 0.505 0.505 -0.000 0.000 0.000 3/39102 510.0 0.495 0.495 0.495 -0.000 0.000 0.000 3/39102 520.0 0.486 0.486 0.486 -0.000 0.000 0.000 3/39102 530.0 0.477 0.477 0.477 -0.000 0.000 0.000 3/39102 540.0 0.469 0.469 0.469 -0.000 0.000 0.000 3/39102 550.0 0.461 0.461 0.461 -0.000 0.000 0.000 3/39102 560.0 0.453 0.453 0.453 -0.000 0.000 0.000 3/39102 570.0 0.445 0.445 0.445 -0.000 0.000 0.000 3/39102 580.0 0.437 0.437 0.437 -0.000 0.000 0.000 3/39102 590.0 0.430 0.430 0.430 -0.000 0.000 0.000 3/39102 600.0 0.423 0.423 0.423 -0.000 0.000 0.000 3/39102 610.0 0.417 0.417 0.417 -0.000 0.000 0.000 3/39102 620.0 0.410 0.410 0.410 -0.000 0.000 0.000 3/39102 630.0 0.404 0.404 0.404 -0.000 0.000 0.000 3/39102 640.0 0.398 0.398 0.398 -0.000 0.000 0.000 3/39102 650.0 0.392 0.392 0.392 -0.000 0.000 0.000 3/39102 660.0 0.386 0.386 0.386 -0.000 0.000 0.000 3/39102 670.0 0.380 0.380 0.380 -0.000 0.000 0.000 3/39102 680.0 0.375 0.375 0.375 -0.000 0.000 0.000 3/39102 690.0 0.370 0.370 0.370 -0.000 0.000 0.000 3/39102 700.0 0.364 0.364 0.364 -0.000 0.000 0.000 3/39102 710.0 0.359 0.359 0.359 -0.000 0.000 0.000 3/39102 720.0 0.355 0.355 0.355 -0.000 0.000 0.000 3/39102 730.0 0.350 0.350 0.350 -0.000 0.000 0.000 3/39102 740.0 0.345 0.345 0.345 -0.000 0.000 0.000 3/39102 750.0 0.341 0.341 0.341 -0.000 0.000 0.000 3/39102 760.0 0.336 0.336 0.336 -0.000 0.000 0.000 3/39102 770.0 0.332 0.332 0.332 -0.000 0.000 0.000 3/39102 780.0 0.328 0.328 0.328 -0.000 0.000 0.000 3/39102 790.0 0.324 0.324 0.324 -0.000 0.000 0.000 3/39102 800.0 0.320 0.320 0.320 -0.000 0.000 0.000 3/39102 810.0 0.316 0.316 0.316 -0.000 0.000 0.000 3/39102 820.0 0.312 0.312 0.312 -0.000 0.000 0.000 3/39102 830.0 0.309 0.309 0.309 -0.000 0.000 0.000 3/39102 840.0 0.305 0.305 0.305 -0.000 0.000 0.000 3/39102 850.0 0.302 0.302 0.302 -0.000 0.000 0.000 3/39102 860.0 0.298 0.298 0.298 -0.000 0.000 0.000 3/39102 870.0 0.295 0.295 0.295 -0.000 0.000 0.000 3/39102 880.0 0.292 0.292 0.292 -0.000 0.000 0.000 3/39102 890.0 0.288 0.288 0.288 -0.000 0.000 0.000 3/39102 900.0 0.285 0.285 0.285 -0.000 0.000 0.000 3/39102 910.0 0.282 0.282 0.282 -0.000 0.000 0.000 3/39102 920.0 0.279 0.279 0.279 -0.000 0.000 0.000 3/39102 930.0 0.276 0.276 0.276 -0.000 0.000 0.000 3/39102 940.0 0.273 0.273 0.273 -0.000 0.000 0.000 3/39102 950.0 0.271 0.271 0.271 -0.000 0.000 0.000 3/39102 960.0 0.268 0.268 0.268 -0.000 0.000 0.000 3/39102 970.0 0.265 0.265 0.265 -0.000 0.000 0.000 3/39102 980.0 0.262 0.262 0.262 -0.000 0.000 0.000 3/39102 990.0 0.260 0.260 0.260 -0.000 0.000 0.000 3/39102 1000.0 0.257 0.257 0.257 -0.000 0.000 0.000 3/39102 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:34:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|